![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q1G4Y
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 | 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 | 132 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1150735.801392 |
---|---|
FMO2-HF: Nuclear repulsion | 1097599.90138 |
FMO2-HF: Total energy | -53135.900012 |
FMO2-MP2: Total energy | -53291.3153 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021394/ligand_interaction/ligand_F021394.png)
Ligand Interaction
![ligand interaction](./Kdata/F021394/ligand_interaction/ligand_interaction_F021394.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. |
-17.202 | -12.153 | 0.75 | -2.14 | -3.66 | -0.004 |
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 | 0.024 | 3.214 | -2.168 | -0.316 | 0.065 | -0.741 | -1.176 | 0.001 |
4 | A | 15 | ARG | 1 | 0.925 | 0.931 | 2.517 | -2.037 | -0.796 | 0.659 | -0.545 | -1.356 | 0.000 |
5 | A | 16 | ASP | -1 | -0.826 | -0.892 | 3.463 | -11.617 | -10.008 | 0.028 | -0.825 | -0.812 | -0.005 |
6 | A | 17 | VAL | 0 | 0.030 | 0.024 | 5.249 | 1.036 | 1.117 | -0.001 | -0.003 | -0.077 | 0.000 |
7 | A | 18 | ILE | 0 | -0.065 | -0.048 | 6.905 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ALA | 0 | -0.026 | -0.011 | 7.590 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LEU | 0 | 0.065 | 0.028 | 9.117 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | LEU | 0 | -0.008 | 0.024 | 11.144 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | ILE | 0 | -0.037 | -0.021 | 11.309 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | GLN | 0 | -0.049 | -0.030 | 10.484 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | ASN | 0 | -0.053 | -0.031 | 14.445 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | PRO | 0 | 0.029 | 0.010 | 17.100 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | SER | 0 | 0.069 | 0.027 | 18.624 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | TYR | 0 | 0.023 | -0.009 | 14.669 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ALA | 0 | 0.013 | 0.005 | 17.605 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLU | -1 | -1.001 | -0.998 | 18.555 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | LEU | 0 | -0.015 | 0.006 | 17.998 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | VAL | 0 | -0.043 | -0.006 | 15.361 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | PRO | 0 | 0.011 | 0.024 | 17.134 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | ASP | -1 | -0.861 | -0.956 | 18.988 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | LEU | 0 | 0.031 | 0.012 | 14.787 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | ALA | 0 | -0.057 | -0.030 | 18.878 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | -0.037 | -0.018 | 21.602 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | VAL | 0 | 0.047 | 0.009 | 16.450 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ARG | 1 | 0.944 | 0.986 | 16.384 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | HIS | 0 | -0.031 | 0.000 | 16.917 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LEU | 0 | -0.039 | -0.011 | 15.223 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | MET | 0 | 0.038 | 0.013 | 14.751 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | ILE | 0 | -0.020 | -0.004 | 8.924 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | PRO | 0 | 0.013 | -0.009 | 7.220 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | GLY | 0 | 0.026 | 0.012 | 7.355 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LEU | 0 | 0.048 | 0.031 | 8.424 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | ASP | -1 | -0.848 | -0.917 | 10.808 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.044 | -0.022 | 9.950 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | PHE | 0 | 0.037 | 0.003 | 9.624 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | SER | 0 | -0.045 | -0.033 | 11.465 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.867 | -0.920 | 14.778 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | -0.003 | -0.009 | 12.855 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | LEU | 0 | 0.019 | 0.003 | 15.056 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLU | -1 | -1.002 | -0.991 | 16.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | LYS | 1 | 0.944 | 0.972 | 19.296 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | CYS | 0 | -0.052 | -0.020 | 17.458 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | ARG | 1 | 0.802 | 0.898 | 19.169 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | GLN | 0 | -0.035 | -0.020 | 22.380 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | TYR | 0 | -0.093 | -0.040 | 23.707 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | PRO | 0 | 0.074 | 0.039 | 23.688 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | HIS | 0 | -0.023 | -0.011 | 23.874 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ILE | 0 | -0.051 | 0.000 | 21.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | THR | 0 | 0.051 | 0.031 | 22.336 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | THR | 0 | 0.079 | 0.009 | 16.913 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | GLY | 0 | -0.018 | -0.007 | 19.456 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | GLN | 0 | 0.004 | -0.023 | 21.822 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | LEU | 0 | 0.004 | 0.005 | 16.936 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | LEU | 0 | 0.006 | -0.005 | 16.109 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | GLU | -1 | -0.850 | -0.907 | 19.794 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | HIS | 0 | -0.071 | -0.034 | 21.355 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | TRP | 0 | -0.069 | -0.041 | 16.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ARG | 1 | 0.865 | 0.930 | 20.374 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.935 | -0.962 | 22.203 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | SER | 0 | -0.052 | -0.022 | 19.553 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | LYS | 1 | 0.935 | 0.951 | 15.310 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | ASN | 0 | -0.055 | -0.047 | 13.594 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.765 | -0.856 | 14.382 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.004 | 0.007 | 14.060 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | LEU | 0 | -0.062 | -0.028 | 7.720 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | LEU | 0 | 0.046 | 0.005 | 10.847 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | SER | 0 | 0.002 | -0.007 | 12.939 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | ARG | 1 | 0.870 | 0.945 | 5.698 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | LEU | 0 | -0.041 | -0.032 | 6.422 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ALA | 0 | 0.046 | 0.036 | 10.206 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | SER | 0 | -0.025 | -0.025 | 12.605 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | TRP | 0 | -0.097 | -0.042 | 4.062 | 1.097 | 1.363 | -0.001 | -0.026 | -0.239 | 0.000 |
75 | A | 86 | GLU | -1 | -0.943 | -0.981 | 6.793 | -4.165 | -4.165 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ILE | 0 | 0.038 | 0.046 | 10.329 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | PRO | 0 | -0.038 | -0.001 | 13.088 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | LEU | 0 | -0.043 | -0.032 | 15.443 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | VAL | 0 | -0.042 | -0.031 | 18.744 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLU | -1 | -0.866 | -0.941 | 16.927 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.941 | -0.971 | 18.753 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | ASN | 0 | -0.026 | -0.021 | 16.261 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | GLN | 0 | 0.017 | 0.021 | 12.721 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | GLU | -1 | -0.908 | -0.960 | 14.334 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLU | -1 | -0.922 | -0.959 | 15.829 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | LEU | 0 | 0.016 | 0.020 | 8.866 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | PHE | 0 | -0.016 | 0.008 | 11.082 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | LEU | 0 | 0.012 | 0.005 | 12.094 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | ASP | -1 | -0.895 | -0.938 | 11.648 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | -0.089 | -0.072 | 7.640 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.039 | -0.031 | 9.185 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | ASP | -1 | -0.867 | -0.927 | 11.448 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | LYS | 1 | 0.908 | 0.951 | 7.274 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | ILE | 0 | -0.028 | -0.010 | 6.034 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | LEU | 0 | 0.001 | -0.005 | 9.799 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | ALA | 0 | 0.004 | 0.003 | 12.876 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | GLN | 0 | -0.005 | -0.008 | 6.895 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | CYS | 0 | -0.068 | -0.025 | 12.004 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | VAL | 0 | 0.003 | -0.005 | 14.333 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | GLU | -1 | -0.937 | -0.954 | 14.832 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | LYS | 1 | 0.947 | 0.966 | 13.194 | -1.112 | -1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | GLN | 0 | 0.018 | -0.001 | 16.566 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ILE | 0 | -0.014 | 0.000 | 19.453 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | GLU | -1 | -0.969 | -0.979 | 17.969 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | ASN | 0 | -0.024 | -0.017 | 18.821 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | LEU | 0 | -0.009 | 0.005 | 22.211 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLN | 0 | 0.037 | 0.001 | 23.791 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ALA | 0 | -0.064 | -0.028 | 24.242 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LYS | 1 | 0.872 | 0.909 | 26.171 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLU | -1 | -0.901 | -0.950 | 28.386 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ARG | 1 | 0.924 | 0.967 | 24.974 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | -0.082 | -0.025 | 29.930 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | VAL | 0 | -0.035 | -0.026 | 31.609 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLY | 0 | -0.005 | 0.020 | 32.793 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | LEU | 0 | -0.045 | -0.024 | 28.733 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | SER | 0 | 0.007 | 0.002 | 32.321 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | THR | 0 | 0.013 | -0.028 | 33.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | GLU | -1 | -0.959 | -0.976 | 30.761 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -0.735 | -0.846 | 28.477 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.887 | 0.958 | 28.710 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | ARG | 1 | 0.920 | 0.962 | 30.353 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | GLU | -1 | -0.858 | -0.924 | 24.175 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | 0.009 | -0.003 | 24.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | GLN | 0 | 0.005 | -0.022 | 25.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ASP | -1 | -0.907 | -0.945 | 26.373 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | LEU | 0 | -0.060 | -0.026 | 20.727 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | -0.026 | -0.010 | 22.559 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | LEU | 0 | -0.079 | -0.027 | 24.572 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | LYS | 1 | 0.938 | 0.947 | 24.581 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | GLY | 0 | 0.056 | 0.051 | 20.385 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | LEU | 0 | -0.075 | -0.072 | 17.581 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | LYS | 1 | 0.978 | 1.028 | 17.929 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |