![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K3LZ3
Calculation Name: 4IM9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4IM9
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-06-19
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 | OptHSide |
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 | 132 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1152383.457224 |
---|---|
FMO2-HF: Nuclear repulsion | 1099246.375853 |
FMO2-HF: Total energy | -53137.081371 |
FMO2-MP2: Total energy | -53292.470031 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021393/ligand_interaction/ligand_F021393.png)
Ligand Interaction
![ligand interaction](./Kdata/F021393/ligand_interaction/ligand_interaction_F021393.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:12:THR)
Summations of interaction energy for
fragment #1(A:12:THR)
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. |
-17.476 | -12.621 | 0.822 | -2.042 | -3.634 | -0.002 |
Interaction energy analysis for fragmet #1(A:12:THR)
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 | 14 | MET | 0 | 0.003 | 0.018 | 3.219 | -2.103 | -0.243 | 0.067 | -0.747 | -1.180 | 0.001 |
4 | A | 15 | ARG | 1 | 0.913 | 0.929 | 2.501 | -2.435 | -1.149 | 0.736 | -0.581 | -1.441 | 0.001 |
5 | A | 16 | ASP | -1 | -0.807 | -0.885 | 3.616 | -12.040 | -10.689 | 0.020 | -0.685 | -0.686 | -0.004 |
6 | A | 17 | VAL | 0 | 0.029 | 0.026 | 5.248 | 0.984 | 1.069 | -0.001 | -0.003 | -0.081 | 0.000 |
7 | A | 18 | ILE | 0 | -0.058 | -0.042 | 6.595 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ALA | 0 | -0.028 | -0.014 | 7.581 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LEU | 0 | 0.054 | 0.023 | 9.128 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | LEU | 0 | -0.005 | 0.008 | 11.149 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | ILE | 0 | -0.038 | -0.022 | 11.415 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | GLN | 0 | -0.040 | -0.019 | 10.571 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | ASN | 0 | -0.052 | -0.010 | 14.602 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | PRO | 0 | 0.037 | 0.016 | 17.108 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | SER | 0 | 0.058 | 0.016 | 18.649 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | TYR | 0 | 0.036 | 0.011 | 14.646 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ALA | 0 | 0.004 | 0.002 | 17.633 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLU | -1 | -1.015 | -1.004 | 18.581 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | LEU | 0 | -0.018 | 0.003 | 17.906 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | VAL | 0 | -0.047 | -0.009 | 15.324 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | PRO | 0 | 0.001 | 0.016 | 17.163 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | ASP | -1 | -0.836 | -0.948 | 19.009 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | LEU | 0 | 0.026 | 0.013 | 14.735 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | ALA | 0 | -0.069 | -0.039 | 18.895 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | -0.032 | -0.015 | 21.617 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | VAL | 0 | 0.042 | 0.004 | 16.537 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ARG | 1 | 0.934 | 0.984 | 16.391 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | HIS | 0 | -0.024 | 0.003 | 16.924 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LEU | 0 | -0.049 | -0.011 | 15.097 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | MET | 0 | 0.038 | 0.015 | 14.720 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | ILE | 0 | 0.011 | 0.011 | 8.994 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | PRO | 0 | 0.008 | -0.012 | 7.303 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | GLY | 0 | 0.034 | 0.020 | 7.359 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LEU | 0 | 0.044 | 0.029 | 8.427 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | ASP | -1 | -0.857 | -0.932 | 10.817 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.041 | -0.022 | 9.976 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | PHE | 0 | 0.038 | 0.005 | 9.597 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | SER | 0 | -0.044 | -0.024 | 11.482 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.849 | -0.900 | 14.708 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | 0.002 | -0.008 | 12.901 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | LEU | 0 | 0.034 | 0.015 | 15.063 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLU | -1 | -0.958 | -0.964 | 16.664 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | LYS | 1 | 0.900 | 0.951 | 19.309 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | CYS | 0 | -0.043 | -0.023 | 17.517 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | ARG | 1 | 0.833 | 0.909 | 19.571 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | GLN | 0 | -0.070 | -0.037 | 22.403 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | TYR | 0 | -0.080 | -0.037 | 23.567 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | PRO | 0 | 0.060 | 0.029 | 23.712 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | HIS | 0 | -0.021 | -0.008 | 23.899 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ILE | 0 | -0.062 | -0.007 | 21.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | THR | 0 | 0.034 | -0.007 | 22.332 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | THR | 0 | 0.066 | 0.009 | 16.790 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | GLY | 0 | -0.019 | -0.009 | 19.487 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | GLN | 0 | 0.025 | 0.015 | 21.859 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | LEU | 0 | 0.011 | 0.010 | 17.054 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | LEU | 0 | 0.005 | -0.005 | 16.042 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | GLU | -1 | -0.826 | -0.883 | 19.808 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | HIS | 0 | -0.043 | -0.012 | 21.302 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | TRP | 0 | -0.084 | -0.062 | 16.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ARG | 1 | 0.841 | 0.906 | 20.449 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.939 | -0.971 | 22.291 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | SER | 0 | -0.055 | -0.018 | 19.860 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | LYS | 1 | 0.880 | 0.918 | 14.630 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | ASN | 0 | -0.028 | -0.024 | 13.662 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.758 | -0.856 | 14.459 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.010 | 0.008 | 14.318 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | LEU | 0 | -0.070 | -0.036 | 7.721 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | LEU | 0 | 0.047 | 0.008 | 10.899 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | SER | 0 | 0.004 | -0.003 | 12.998 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | ARG | 1 | 0.858 | 0.947 | 6.107 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | LEU | 0 | -0.037 | -0.034 | 6.322 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ALA | 0 | 0.041 | 0.029 | 10.252 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | SER | 0 | -0.029 | -0.024 | 12.633 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | TRP | 0 | -0.099 | -0.051 | 3.932 | 1.383 | 1.656 | 0.000 | -0.026 | -0.246 | 0.000 |
75 | A | 86 | GLU | -1 | -0.949 | -0.979 | 6.872 | -3.962 | -3.962 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ILE | 0 | 0.027 | 0.040 | 10.323 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | PRO | 0 | -0.037 | 0.003 | 13.227 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | LEU | 0 | -0.049 | -0.037 | 15.421 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | VAL | 0 | -0.040 | -0.030 | 18.813 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLU | -1 | -0.862 | -0.941 | 16.604 | -0.920 | -0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.942 | -0.970 | 18.726 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | ASN | 0 | -0.041 | -0.027 | 15.754 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | GLN | 0 | 0.052 | 0.028 | 12.595 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | GLU | -1 | -0.897 | -0.957 | 14.306 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLU | -1 | -0.938 | -0.970 | 15.797 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | LEU | 0 | 0.008 | 0.011 | 9.019 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | PHE | 0 | 0.008 | 0.009 | 11.159 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | LEU | 0 | 0.013 | 0.007 | 12.094 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | ASP | -1 | -0.783 | -0.865 | 11.176 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | -0.059 | -0.043 | 7.708 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.025 | -0.029 | 9.185 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | ASP | -1 | -0.874 | -0.929 | 11.448 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | LYS | 1 | 0.742 | 0.853 | 7.954 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | ILE | 0 | -0.014 | -0.006 | 5.891 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | LEU | 0 | 0.010 | 0.005 | 9.799 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | ALA | 0 | 0.000 | 0.002 | 12.779 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | GLN | 0 | 0.011 | 0.003 | 6.745 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | CYS | 0 | -0.072 | -0.037 | 12.004 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | VAL | 0 | -0.003 | -0.006 | 14.333 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | GLU | -1 | -0.946 | -0.959 | 14.280 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | LYS | 1 | 0.930 | 0.947 | 13.433 | -1.142 | -1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | GLN | 0 | 0.012 | -0.011 | 16.566 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ILE | 0 | 0.010 | 0.003 | 19.453 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | GLU | -1 | -0.981 | -0.982 | 18.305 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | ASN | 0 | -0.036 | -0.014 | 18.758 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | LEU | 0 | -0.030 | -0.007 | 22.211 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLN | 0 | 0.006 | -0.014 | 23.215 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ALA | 0 | -0.052 | -0.019 | 24.220 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LYS | 1 | 0.864 | 0.918 | 26.171 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLU | -1 | -0.850 | -0.900 | 28.386 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ARG | 1 | 0.929 | 0.964 | 24.513 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | -0.081 | -0.020 | 29.961 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | VAL | 0 | -0.034 | -0.034 | 31.596 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLY | 0 | 0.004 | 0.028 | 32.805 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | LEU | 0 | -0.056 | -0.029 | 28.695 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | SER | 0 | -0.009 | -0.027 | 32.278 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | THR | 0 | 0.025 | -0.022 | 33.363 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | GLU | -1 | -0.824 | -0.895 | 31.035 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -0.726 | -0.828 | 28.563 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.834 | 0.911 | 28.710 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | ARG | 1 | 0.807 | 0.887 | 30.353 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | GLU | -1 | -0.835 | -0.910 | 23.927 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | 0.005 | 0.001 | 24.928 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | GLN | 0 | 0.010 | -0.021 | 25.873 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ASP | -1 | -0.804 | -0.885 | 26.510 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | LEU | 0 | -0.019 | -0.007 | 20.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | -0.014 | -0.009 | 22.559 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | LEU | 0 | -0.080 | -0.025 | 24.572 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | LYS | 1 | 0.832 | 0.883 | 24.553 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | GLY | 0 | 0.044 | 0.052 | 20.373 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | LEU | 0 | -0.063 | -0.072 | 16.878 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | LYS | 1 | 0.923 | 1.003 | 17.929 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |