![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVZL2
Calculation Name: 3ILH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3ILH
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 133 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1234180.333314 |
---|---|
FMO2-HF: Nuclear repulsion | 1181089.097418 |
FMO2-HF: Total energy | -53091.235896 |
FMO2-MP2: Total energy | -53245.541485 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033345/ligand_interaction/ligand_F033345.png)
Ligand Interaction
![ligand interaction](./Kdata/F033345/ligand_interaction/ligand_interaction_F033345.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:5:ARG)
Summations of interaction energy for
fragment #1(A:5:ARG)
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. |
-94.794 | -91.867 | 0.123 | -1.063 | -1.986 | -0.001 |
Interaction energy analysis for fragmet #1(A:5:ARG)
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 | 7 | ILE | 0 | -0.006 | 0.007 | 3.853 | -2.314 | -0.948 | -0.002 | -0.675 | -0.688 | 0.001 |
4 | A | 8 | ASP | -1 | -0.812 | -0.896 | 6.753 | -23.280 | -23.280 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | SER | 0 | -0.004 | -0.018 | 9.047 | 1.454 | 1.454 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | VAL | 0 | -0.017 | -0.007 | 12.229 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.011 | -0.003 | 14.670 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | LEU | 0 | -0.049 | -0.020 | 17.920 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ILE | 0 | 0.011 | -0.007 | 20.864 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.766 | -0.887 | 24.224 | -11.788 | -11.788 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.849 | -0.931 | 26.588 | -10.012 | -10.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ASP | -1 | -0.813 | -0.891 | 27.688 | -10.676 | -10.676 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ASP | -1 | -0.875 | -0.939 | 26.786 | -10.954 | -10.954 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ILE | 0 | -0.046 | -0.017 | 26.038 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | VAL | 0 | 0.015 | 0.003 | 23.097 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ASN | 0 | -0.041 | -0.021 | 22.373 | -1.265 | -1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | PHE | 0 | 0.008 | 0.004 | 21.170 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.009 | 0.005 | 20.728 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ASN | 0 | 0.053 | 0.030 | 18.243 | -1.196 | -1.196 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | THR | 0 | 0.035 | 0.021 | 16.675 | -1.211 | -1.211 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | THR | 0 | -0.036 | -0.026 | 16.002 | -0.980 | -0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | ILE | 0 | -0.016 | -0.018 | 14.200 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | ILE | 0 | 0.003 | -0.004 | 11.593 | -1.684 | -1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | ARG | 1 | 0.884 | 0.936 | 11.151 | 14.637 | 14.637 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | MET | 0 | -0.051 | -0.021 | 11.589 | -1.025 | -1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | THR | 0 | -0.040 | -0.008 | 7.885 | -2.011 | -2.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | HIS | 0 | -0.018 | -0.004 | 6.971 | -5.298 | -5.298 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | ARG | 1 | 0.768 | 0.879 | 3.238 | 47.594 | 48.559 | 0.043 | -0.197 | -0.811 | -0.001 |
29 | A | 33 | VAL | 0 | 0.027 | 0.012 | 5.829 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | GLU | -1 | -0.870 | -0.911 | 7.423 | -27.883 | -27.883 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | GLU | -1 | -0.860 | -0.909 | 10.238 | -14.317 | -14.317 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | ILE | 0 | -0.026 | -0.027 | 13.568 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | GLN | 0 | -0.022 | -0.010 | 16.136 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | SER | 0 | -0.038 | -0.034 | 19.766 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | VAL | 0 | 0.003 | -0.003 | 22.718 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | THR | 0 | 0.041 | 0.025 | 26.074 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | SER | 0 | 0.063 | 0.019 | 28.877 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | GLY | 0 | 0.081 | 0.040 | 28.724 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ASN | 0 | 0.027 | 0.002 | 29.417 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ALA | 0 | -0.002 | 0.012 | 29.056 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ALA | 0 | 0.028 | 0.018 | 25.275 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | ILE | 0 | 0.036 | 0.017 | 25.938 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASN | 0 | -0.063 | -0.039 | 27.757 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | LYS | 1 | 0.813 | 0.899 | 22.511 | 12.101 | 12.101 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | LEU | 0 | 0.004 | -0.003 | 21.191 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | ASN | 0 | -0.039 | -0.034 | 23.709 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLU | -1 | -0.896 | -0.928 | 23.780 | -11.515 | -11.515 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | LEU | 0 | -0.061 | -0.034 | 18.471 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | TYR | 0 | 0.040 | 0.007 | 21.251 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ALA | 0 | -0.049 | -0.003 | 22.751 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ALA | 0 | -0.039 | -0.018 | 20.851 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | GLY | 0 | -0.012 | -0.009 | 18.069 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ARG | 1 | 0.831 | 0.911 | 16.153 | 13.858 | 13.858 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | TRP | 0 | 0.069 | 0.010 | 15.853 | 0.989 | 0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | PRO | 0 | -0.068 | -0.015 | 14.946 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | SER | 0 | 0.014 | -0.010 | 9.759 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ILE | 0 | -0.020 | -0.020 | 10.677 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ILE | 0 | 0.010 | 0.010 | 14.142 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | CYS | 0 | -0.083 | -0.034 | 17.151 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ILE | 0 | 0.019 | 0.007 | 19.831 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | ASP | -1 | -0.799 | -0.906 | 23.622 | -11.106 | -11.106 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | ILE | 0 | -0.034 | -0.021 | 26.524 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ASN | 0 | -0.086 | -0.049 | 29.289 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | MET | 0 | 0.012 | 0.036 | 28.257 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PRO | 0 | -0.007 | 0.002 | 32.134 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLY | 0 | -0.058 | -0.021 | 34.510 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | ILE | 0 | -0.050 | -0.019 | 31.940 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ASN | 0 | 0.040 | -0.001 | 32.291 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | GLY | 0 | 0.015 | 0.000 | 28.272 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | TRP | 0 | -0.046 | -0.054 | 27.568 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | GLU | -1 | -0.786 | -0.875 | 30.219 | -8.682 | -8.682 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.027 | -0.002 | 26.027 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ILE | 0 | 0.052 | 0.029 | 24.044 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ASP | -1 | -0.891 | -0.952 | 27.575 | -9.386 | -9.386 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | LEU | 0 | -0.020 | -0.011 | 30.094 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | PHE | 0 | -0.001 | -0.013 | 22.539 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | LYS | 1 | 0.853 | 0.929 | 27.124 | 9.879 | 9.879 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | GLN | 0 | -0.073 | -0.029 | 28.818 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | HIS | 0 | -0.056 | -0.016 | 29.144 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | PHE | 0 | 0.001 | -0.002 | 24.202 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | GLN | 0 | 0.067 | 0.038 | 24.349 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | PRO | 0 | -0.030 | -0.021 | 24.235 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | MET | 0 | -0.003 | 0.005 | 19.804 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LYS | 1 | 0.820 | 0.901 | 19.801 | 10.732 | 10.732 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ASN | 0 | -0.025 | -0.010 | 18.475 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LYS | 1 | 0.793 | 0.876 | 12.443 | 17.648 | 17.648 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | SER | 0 | 0.018 | 0.017 | 14.946 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ILE | 0 | -0.039 | 0.003 | 12.272 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | VAL | 0 | -0.018 | -0.021 | 15.281 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | CYS | 0 | -0.055 | -0.029 | 17.653 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | LEU | 0 | 0.026 | 0.019 | 19.592 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | LEU | 0 | -0.033 | -0.028 | 20.535 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | SER | 0 | 0.088 | 0.026 | 24.158 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | SER | 0 | 0.008 | -0.007 | 26.629 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | SER | 0 | -0.024 | -0.008 | 28.709 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.018 | 0.018 | 24.933 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | ASP | -1 | -0.736 | -0.853 | 28.666 | -8.974 | -8.974 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | PRO | 0 | 0.028 | 0.003 | 30.288 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | ARG | 1 | 0.825 | 0.900 | 31.607 | 8.719 | 8.719 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ASP | -1 | -0.733 | -0.858 | 29.671 | -9.960 | -9.960 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | GLN | 0 | -0.076 | -0.044 | 25.850 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | ALA | 0 | 0.002 | 0.002 | 27.716 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | LYS | 1 | 0.771 | 0.877 | 29.566 | 9.662 | 9.662 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ALA | 0 | -0.020 | -0.005 | 24.389 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | GLU | -1 | -0.890 | -0.949 | 24.789 | -12.160 | -12.160 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | ALA | 0 | -0.053 | -0.014 | 25.917 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | SER | 0 | -0.012 | -0.003 | 25.710 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | ASP | -1 | -0.808 | -0.889 | 23.437 | -11.664 | -11.664 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | TRP | 0 | -0.075 | -0.052 | 21.404 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | VAL | 0 | -0.044 | -0.021 | 21.115 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ASP | -1 | -0.769 | -0.856 | 16.869 | -16.407 | -16.407 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | TYR | 0 | -0.035 | -0.040 | 16.389 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | TYR | 0 | 0.066 | 0.036 | 20.145 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | VAL | 0 | -0.045 | -0.015 | 18.617 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | SER | 0 | 0.017 | 0.005 | 22.018 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | LYS | 1 | 0.782 | 0.904 | 22.086 | 10.726 | 10.726 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | PRO | 0 | -0.015 | -0.008 | 20.114 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | LEU | 0 | 0.045 | 0.007 | 16.018 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | THR | 0 | 0.025 | 0.003 | 16.030 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ALA | 0 | 0.062 | 0.018 | 11.277 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ASN | 0 | 0.007 | 0.008 | 11.013 | -3.151 | -3.151 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ALA | 0 | 0.009 | 0.014 | 12.313 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | LEU | 0 | 0.032 | 0.016 | 10.840 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | ASN | 0 | -0.003 | -0.005 | 6.456 | -6.603 | -6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ASN | 0 | -0.013 | -0.010 | 9.151 | -2.910 | -2.910 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | LEU | 0 | 0.019 | 0.022 | 11.797 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | TYR | 0 | 0.067 | 0.010 | 6.687 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | ASN | 0 | -0.024 | -0.014 | 6.880 | -5.679 | -5.679 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LYS | 1 | 0.854 | 0.945 | 8.909 | 19.801 | 19.801 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | VAL | 0 | 0.056 | 0.035 | 7.424 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | LEU | 0 | -0.079 | -0.051 | 3.227 | -1.310 | -0.714 | 0.082 | -0.191 | -0.487 | -0.001 |
132 | A | 136 | ASN | 0 | -0.100 | -0.044 | 6.871 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLU | -1 | -0.825 | -0.867 | 10.241 | -17.771 | -17.771 | 0.000 | 0.000 | 0.000 | 0.000 |