FMODB ID: MVNVZ
Calculation Name: 1A0K-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1A0K
Chain ID: A
UniProt ID: Q42449
Base Structure: X-ray
Registration Date: 2023-06-22
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. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1105907.579496 |
---|---|
FMO2-HF: Nuclear repulsion | 1056018.674783 |
FMO2-HF: Total energy | -49888.904713 |
FMO2-MP2: Total energy | -50033.448914 |
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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-17.299 | -13.446 | 10.503 | -6.275 | -8.082 | 0.009 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | GLN | 0 | -0.030 | -0.032 | 2.427 | -3.676 | 0.135 | 0.489 | -2.055 | -2.245 | 0.008 |
4 | A | 5 | SER | 0 | 0.060 | 0.033 | 2.070 | -12.809 | -13.574 | 9.990 | -4.092 | -5.133 | 0.000 |
5 | A | 6 | TYR | 0 | -0.001 | 0.016 | 3.477 | -1.252 | -0.539 | 0.025 | -0.122 | -0.617 | 0.001 |
6 | A | 7 | VAL | 0 | -0.019 | -0.015 | 5.266 | 0.627 | 0.721 | -0.001 | -0.006 | -0.087 | 0.000 |
7 | A | 8 | ASP | -1 | -0.870 | -0.960 | 6.933 | 1.316 | 1.316 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASP | -1 | -0.884 | -0.938 | 6.425 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | HIS | 0 | -0.046 | -0.020 | 6.282 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | LEU | 0 | -0.051 | -0.028 | 9.413 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | MET | 0 | -0.106 | -0.038 | 11.025 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | CYS | 0 | 0.003 | 0.016 | 12.087 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ASP | -1 | -0.875 | -0.962 | 13.679 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | VAL | 0 | -0.080 | -0.034 | 17.481 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLU | -1 | -1.013 | -1.026 | 19.505 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | 0.016 | 0.022 | 21.446 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ASN | 0 | 0.018 | 0.025 | 21.720 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | HIS | 1 | 0.912 | 0.957 | 16.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | -0.015 | -0.008 | 14.845 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | THR | 0 | -0.089 | -0.065 | 17.864 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | -0.041 | -0.031 | 16.033 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ALA | 0 | 0.020 | 0.006 | 12.734 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ALA | 0 | 0.008 | -0.004 | 11.371 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ILE | 0 | 0.019 | 0.027 | 7.745 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LEU | 0 | -0.002 | 0.002 | 10.868 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLY | 0 | 0.097 | 0.040 | 13.271 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | GLN | 0 | -0.047 | -0.039 | 14.224 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ASP | -1 | -0.914 | -0.935 | 16.267 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLY | 0 | -0.031 | -0.027 | 17.513 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | SER | 0 | -0.040 | -0.027 | 13.782 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | VAL | 0 | -0.017 | -0.003 | 10.710 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | TRP | 0 | -0.049 | -0.008 | 7.590 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | 0.024 | 0.009 | 5.891 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | GLN | 0 | -0.021 | -0.005 | 7.853 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | 0.056 | 0.045 | 10.367 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ALA | 0 | 0.001 | -0.026 | 12.352 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LYS | 1 | 0.939 | 0.964 | 15.023 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | PHE | 0 | -0.004 | 0.009 | 15.098 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | PRO | 0 | 0.013 | 0.017 | 17.100 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | GLN | 0 | -0.007 | 0.003 | 18.743 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | LEU | 0 | 0.005 | -0.001 | 19.056 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | LYS | 1 | 0.916 | 0.964 | 21.690 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | PRO | 0 | 0.048 | 0.015 | 23.596 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | GLN | 0 | 0.096 | 0.029 | 24.709 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLU | -1 | -0.817 | -0.905 | 24.361 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ILE | 0 | 0.017 | 0.012 | 19.473 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ASP | -1 | -0.919 | -0.960 | 22.995 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | -0.013 | -0.006 | 25.910 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ILE | 0 | -0.002 | -0.006 | 21.759 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | LYS | 1 | 0.883 | 0.940 | 21.124 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LYS | 1 | 0.922 | 0.977 | 24.685 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASP | -1 | -0.838 | -0.930 | 27.256 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | PHE | 0 | -0.051 | -0.031 | 21.282 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.988 | -0.989 | 25.931 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLU | -1 | -0.957 | -0.973 | 28.860 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | PRO | 0 | 0.020 | 0.004 | 29.612 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | GLY | 0 | -0.035 | -0.018 | 31.346 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | PHE | 0 | 0.001 | 0.002 | 30.837 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | LEU | 0 | -0.029 | -0.030 | 27.300 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | -0.038 | -0.011 | 32.045 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | PRO | 0 | -0.035 | -0.011 | 34.226 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | THR | 0 | 0.003 | -0.004 | 33.237 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLY | 0 | -0.074 | -0.029 | 32.719 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | 0.042 | 0.032 | 24.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | PHE | 0 | -0.030 | -0.035 | 28.140 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.016 | 0.009 | 21.940 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLY | 0 | 0.030 | 0.014 | 24.221 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLY | 0 | -0.117 | -0.061 | 24.689 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLU | -1 | -0.922 | -0.951 | 26.738 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LYS | 1 | 0.940 | 0.961 | 28.431 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | TYR | 0 | -0.024 | -0.002 | 25.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | MET | 0 | -0.054 | -0.032 | 29.824 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | 0.051 | 0.020 | 29.538 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ILE | 0 | -0.022 | -0.007 | 28.465 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLN | 0 | -0.003 | -0.006 | 29.822 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLY | 0 | 0.012 | 0.007 | 26.848 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | GLU | -1 | -0.953 | -0.974 | 24.789 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLN | 0 | 0.024 | 0.000 | 26.272 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | GLY | 0 | 0.027 | 0.026 | 25.870 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ALA | 0 | -0.002 | 0.010 | 22.239 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | VAL | 0 | -0.058 | -0.041 | 20.884 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | 0.035 | 0.041 | 22.749 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ARG | 1 | 0.799 | 0.876 | 23.247 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | GLY | 0 | 0.039 | 0.015 | 25.384 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LYS | 1 | 0.863 | 0.940 | 26.572 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LYS | 1 | 0.926 | 0.970 | 28.316 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLY | 0 | -0.002 | 0.009 | 29.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | PRO | 0 | 0.002 | -0.017 | 30.439 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | 0.104 | 0.060 | 26.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | GLY | 0 | -0.053 | -0.034 | 25.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | VAL | 0 | -0.035 | -0.003 | 20.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.003 | -0.008 | 19.609 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ILE | 0 | -0.029 | -0.018 | 18.839 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | LYS | 1 | 0.910 | 0.970 | 16.474 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LYS | 1 | 0.959 | 0.992 | 17.188 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | THR | 0 | -0.023 | -0.036 | 13.294 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ASN | 0 | -0.019 | -0.027 | 15.713 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLN | 0 | -0.005 | -0.004 | 12.682 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ALA | 0 | -0.028 | -0.007 | 12.193 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | LEU | 0 | -0.005 | 0.010 | 14.296 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | VAL | 0 | 0.007 | 0.008 | 12.212 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.012 | -0.009 | 14.443 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLY | 0 | 0.027 | -0.005 | 15.281 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | PHE | 0 | 0.007 | 0.007 | 17.355 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | TYR | 0 | 0.027 | -0.004 | 19.745 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASP | -1 | -0.830 | -0.899 | 22.074 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLU | -1 | -0.945 | -0.959 | 24.837 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | PRO | 0 | -0.034 | -0.023 | 26.071 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | MET | 0 | -0.022 | 0.019 | 18.580 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | THR | 0 | 0.006 | -0.016 | 24.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | 0.027 | 0.006 | 23.732 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | GLY | 0 | 0.003 | 0.005 | 23.515 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLN | 0 | 0.060 | 0.022 | 21.331 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | CYS | 0 | 0.007 | 0.027 | 19.213 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASN | 0 | 0.014 | -0.003 | 18.698 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | LEU | 0 | -0.012 | 0.007 | 18.610 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | VAL | 0 | -0.003 | -0.010 | 14.315 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | VAL | 0 | 0.022 | 0.008 | 14.114 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLU | -1 | -0.830 | -0.922 | 15.003 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ARG | 1 | 0.932 | 0.982 | 12.948 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.039 | -0.002 | 8.232 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | GLY | 0 | 0.004 | -0.018 | 11.925 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASP | -1 | -0.837 | -0.933 | 14.135 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | TYR | 0 | 0.004 | 0.019 | 6.840 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | LEU | 0 | -0.024 | -0.014 | 7.915 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | ILE | 0 | -0.081 | -0.043 | 11.112 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLU | -1 | -0.938 | -0.954 | 13.816 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | SER | 0 | -0.102 | -0.048 | 10.206 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLU | -1 | -0.954 | -0.981 | 12.154 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LEU | 0 | -0.038 | 0.026 | 8.331 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |