![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 43VKN
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 | 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 | 132 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1156053.55105 |
---|---|
FMO2-HF: Nuclear repulsion | 1102916.083663 |
FMO2-HF: Total energy | -53137.467387 |
FMO2-MP2: Total energy | -53292.820162 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021392/ligand_interaction/ligand_F021392.png)
Ligand Interaction
![ligand interaction](./Kdata/F021392/ligand_interaction/ligand_interaction_F021392.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. |
-39.264 | -32.743 | 8.118 | -7.249 | -7.39 | -0.076 |
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 | 0.015 | 0.026 | 3.915 | -1.010 | 0.590 | -0.007 | -0.641 | -0.952 | 0.001 |
4 | A | 15 | ARG | 1 | 0.917 | 0.940 | 2.938 | -1.002 | -0.043 | 0.118 | -0.335 | -0.742 | 0.001 |
5 | A | 16 | ASP | -1 | -0.755 | -0.867 | 1.884 | -37.381 | -33.953 | 7.998 | -6.192 | -5.235 | -0.078 |
6 | A | 17 | VAL | 0 | 0.044 | 0.024 | 4.900 | 1.479 | 1.587 | -0.001 | -0.009 | -0.098 | 0.000 |
7 | A | 18 | ILE | 0 | -0.059 | -0.031 | 7.260 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ALA | 0 | -0.023 | -0.013 | 7.442 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LEU | 0 | 0.037 | 0.025 | 8.682 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | LEU | 0 | -0.018 | 0.001 | 10.939 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | ILE | 0 | -0.037 | -0.023 | 11.294 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | GLN | 0 | -0.046 | -0.033 | 10.240 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | ASN | 0 | -0.033 | 0.004 | 14.743 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | PRO | 0 | 0.033 | 0.017 | 16.868 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | SER | 0 | 0.043 | 0.006 | 18.405 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | TYR | 0 | 0.034 | 0.011 | 14.214 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ALA | 0 | -0.019 | -0.017 | 17.712 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLU | -1 | -1.011 | -1.010 | 18.826 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | LEU | 0 | -0.017 | 0.004 | 17.143 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | VAL | 0 | -0.030 | 0.009 | 15.888 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | PRO | 0 | 0.016 | 0.020 | 17.817 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | ASP | -1 | -0.802 | -0.912 | 19.957 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | LEU | 0 | -0.007 | -0.016 | 15.707 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | ALA | 0 | -0.022 | -0.014 | 19.873 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | -0.029 | -0.009 | 22.674 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | VAL | 0 | 0.017 | -0.007 | 17.297 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ARG | 1 | 0.907 | 0.957 | 16.899 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | HIS | 0 | -0.024 | 0.002 | 17.824 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LEU | 0 | -0.057 | -0.010 | 15.423 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | MET | 0 | 0.027 | 0.004 | 15.031 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | ILE | 0 | 0.033 | 0.022 | 9.436 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | PRO | 0 | -0.025 | -0.026 | 7.554 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | GLY | 0 | 0.048 | 0.032 | 7.642 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LEU | 0 | 0.055 | 0.028 | 8.993 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | ASP | -1 | -0.829 | -0.901 | 11.591 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.037 | -0.028 | 10.229 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | PHE | 0 | 0.032 | 0.003 | 10.322 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | SER | 0 | -0.030 | -0.019 | 12.127 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.832 | -0.892 | 15.113 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | 0.021 | 0.001 | 13.169 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | LEU | 0 | 0.025 | 0.020 | 15.764 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLU | -1 | -0.945 | -0.963 | 17.309 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | LYS | 1 | 0.854 | 0.930 | 19.378 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | CYS | 0 | -0.038 | -0.018 | 17.740 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | ARG | 1 | 0.831 | 0.909 | 20.485 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | GLN | 0 | -0.061 | -0.027 | 22.966 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | TYR | 0 | -0.067 | -0.030 | 23.836 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | PRO | 0 | 0.052 | 0.024 | 23.584 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | HIS | 0 | 0.009 | 0.012 | 23.729 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ILE | 0 | -0.073 | -0.011 | 21.353 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | THR | 0 | 0.027 | -0.015 | 22.063 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | THR | 0 | 0.050 | -0.010 | 16.439 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | GLY | 0 | -0.016 | -0.006 | 19.269 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | GLN | 0 | 0.020 | 0.019 | 21.754 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | LEU | 0 | 0.003 | 0.010 | 17.083 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | LEU | 0 | 0.015 | -0.003 | 16.023 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | GLU | -1 | -0.799 | -0.865 | 19.843 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | HIS | 0 | -0.036 | -0.014 | 21.508 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | TRP | 0 | -0.097 | -0.067 | 17.095 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ARG | 1 | 0.829 | 0.890 | 20.561 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.922 | -0.947 | 23.052 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | SER | 0 | -0.050 | -0.025 | 20.490 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | LYS | 1 | 0.787 | 0.879 | 14.431 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | ASN | 0 | 0.000 | -0.011 | 13.772 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.784 | -0.878 | 14.594 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.019 | 0.010 | 14.870 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | LEU | 0 | -0.071 | -0.028 | 8.085 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | LEU | 0 | 0.048 | 0.009 | 11.402 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | SER | 0 | 0.005 | -0.009 | 13.193 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | ARG | 1 | 0.839 | 0.931 | 6.185 | 1.366 | 1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | LEU | 0 | -0.041 | -0.030 | 6.752 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ALA | 0 | 0.044 | 0.024 | 10.074 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | SER | 0 | -0.052 | -0.036 | 12.163 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | TRP | 0 | -0.068 | -0.030 | 3.395 | 1.822 | 2.248 | 0.010 | -0.072 | -0.363 | 0.000 |
75 | A | 86 | GLU | -1 | -0.933 | -0.970 | 6.560 | -3.501 | -3.501 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ILE | 0 | 0.013 | 0.035 | 9.878 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | PRO | 0 | -0.022 | 0.009 | 12.900 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | LEU | 0 | -0.061 | -0.043 | 15.093 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | VAL | 0 | -0.034 | -0.023 | 17.830 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLU | -1 | -0.786 | -0.898 | 15.796 | -1.162 | -1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.948 | -0.976 | 17.781 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | ASN | 0 | -0.044 | -0.022 | 14.432 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | GLN | 0 | -0.015 | -0.020 | 12.054 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | GLU | -1 | -0.900 | -0.949 | 13.553 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLU | -1 | -0.921 | -0.966 | 14.685 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | LEU | 0 | -0.011 | 0.007 | 8.244 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | PHE | 0 | 0.020 | 0.013 | 9.900 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | LEU | 0 | 0.021 | 0.005 | 11.290 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | ASP | -1 | -0.804 | -0.891 | 9.666 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | -0.068 | -0.043 | 7.083 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.013 | -0.008 | 8.460 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | ASP | -1 | -0.856 | -0.921 | 11.304 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | LYS | 1 | 0.738 | 0.847 | 7.710 | 1.293 | 1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | ILE | 0 | -0.039 | -0.017 | 6.538 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | LEU | 0 | 0.001 | 0.003 | 10.471 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | ALA | 0 | 0.020 | 0.004 | 13.184 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | GLN | 0 | 0.018 | 0.012 | 7.347 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | CYS | 0 | -0.059 | -0.041 | 12.573 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | VAL | 0 | -0.025 | -0.011 | 15.043 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | GLU | -1 | -0.938 | -0.960 | 14.013 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | LYS | 1 | 0.924 | 0.950 | 14.053 | -0.955 | -0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | GLN | 0 | 0.020 | 0.000 | 17.166 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ILE | 0 | 0.003 | -0.010 | 20.115 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | GLU | -1 | -0.972 | -0.974 | 19.171 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | ASN | 0 | -0.037 | -0.028 | 19.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | LEU | 0 | -0.022 | 0.000 | 22.734 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLN | 0 | 0.010 | -0.002 | 23.894 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ALA | 0 | -0.049 | -0.020 | 24.498 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LYS | 1 | 0.849 | 0.918 | 26.512 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLU | -1 | -0.849 | -0.904 | 28.901 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ARG | 1 | 0.905 | 0.939 | 24.654 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | -0.034 | -0.001 | 30.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | VAL | 0 | -0.084 | -0.046 | 32.139 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLY | 0 | 0.013 | 0.030 | 33.636 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | LEU | 0 | -0.055 | -0.035 | 29.087 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | SER | 0 | -0.009 | -0.033 | 32.705 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | THR | 0 | 0.023 | -0.018 | 33.813 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | GLU | -1 | -0.816 | -0.864 | 31.676 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -0.708 | -0.821 | 28.998 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.834 | 0.907 | 29.123 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | ARG | 1 | 0.793 | 0.858 | 30.666 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | GLU | -1 | -0.831 | -0.901 | 24.211 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | 0.019 | 0.008 | 25.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | GLN | 0 | 0.015 | -0.010 | 26.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ASP | -1 | -0.814 | -0.885 | 26.901 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | LEU | 0 | -0.030 | -0.007 | 20.910 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | -0.019 | -0.017 | 22.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | LEU | 0 | -0.080 | -0.026 | 24.859 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | LYS | 1 | 0.834 | 0.898 | 24.543 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | GLY | 0 | 0.061 | 0.044 | 20.612 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | LEU | 0 | -0.019 | -0.042 | 17.312 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | LYS | 1 | 0.876 | 0.964 | 18.360 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |