![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K23J3
Calculation Name: 3KML-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KML
Chain ID: A
UniProt ID: P69687
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 141 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1194714.253274 |
---|---|
FMO2-HF: Nuclear repulsion | 1140607.672036 |
FMO2-HF: Total energy | -54106.581237 |
FMO2-MP2: Total energy | -54266.757253 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039715/ligand_interaction/ligand_F039715.png)
Ligand Interaction
![ligand interaction](./Kdata/F039715/ligand_interaction/ligand_interaction_F039715.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:13:THR)
Summations of interaction energy for
fragment #1(A:13: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. |
0.912 | 2.957 | -0.012 | -1.021 | -1.013 | 0.001 |
Interaction energy analysis for fragmet #1(A:13: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 | 15 | ARG | 1 | 0.949 | 0.971 | 3.824 | -0.838 | 1.207 | -0.012 | -1.021 | -1.013 | 0.001 |
4 | A | 16 | VAL | 0 | -0.029 | -0.013 | 5.552 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 17 | ASP | -1 | -0.779 | -0.868 | 7.470 | 1.833 | 1.833 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 18 | ASP | -1 | -0.852 | -0.930 | 6.990 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 19 | ALA | 0 | 0.009 | 0.009 | 9.556 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 20 | THR | 0 | -0.018 | -0.030 | 11.865 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 21 | VAL | 0 | 0.003 | 0.004 | 12.991 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 22 | ALA | 0 | 0.021 | 0.013 | 13.838 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 23 | ILE | 0 | 0.008 | 0.006 | 15.134 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 24 | ARG | 1 | 0.822 | 0.900 | 17.551 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 25 | CYS | 0 | -0.049 | -0.022 | 17.844 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 26 | ALA | 0 | 0.005 | 0.007 | 19.817 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 27 | ILE | 0 | 0.002 | -0.004 | 21.279 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 28 | ASN | 0 | 0.003 | -0.006 | 23.059 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 29 | ASN | 0 | -0.013 | -0.013 | 22.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 30 | LEU | 0 | 0.006 | 0.014 | 25.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 31 | ILE | 0 | 0.000 | -0.004 | 26.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 32 | VAL | 0 | -0.008 | 0.000 | 28.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 33 | GLU | -1 | -0.759 | -0.847 | 31.063 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 34 | LEU | 0 | 0.013 | 0.005 | 31.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 35 | ILE | 0 | -0.035 | -0.013 | 32.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 36 | ARG | 1 | 0.773 | 0.871 | 34.732 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 37 | GLY | 0 | 0.023 | 0.025 | 37.053 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 38 | THR | 0 | -0.036 | -0.039 | 35.500 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 39 | GLY | 0 | 0.010 | -0.008 | 36.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 40 | SER | 0 | -0.029 | -0.019 | 37.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 41 | TYR | 0 | -0.046 | -0.010 | 39.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 42 | ASN | 0 | 0.084 | 0.054 | 43.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 43 | ARG | 1 | 0.847 | 0.906 | 46.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 44 | SER | 0 | -0.031 | -0.005 | 49.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 45 | SER | 0 | 0.063 | 0.007 | 46.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 46 | PHE | 0 | 0.018 | 0.024 | 43.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 47 | GLU | -1 | -0.725 | -0.794 | 46.564 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 48 | SER | 0 | -0.048 | -0.013 | 49.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 49 | SER | 0 | -0.063 | -0.053 | 44.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 50 | SER | 0 | 0.005 | -0.009 | 45.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 51 | GLY | 0 | 0.016 | 0.012 | 46.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 52 | LEU | 0 | -0.048 | -0.011 | 46.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 53 | VAL | 0 | 0.020 | 0.006 | 50.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 54 | TRP | 0 | -0.007 | 0.000 | 52.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 55 | THR | 0 | -0.030 | -0.016 | 55.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 56 | SER | 0 | -0.015 | -0.017 | 58.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 57 | GLY | 0 | 0.015 | 0.015 | 60.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 58 | PRO | 0 | -0.043 | -0.008 | 62.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 59 | ALA | 0 | -0.028 | -0.030 | 63.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 60 | GLY | 0 | 0.007 | -0.017 | 60.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 61 | GLU | -1 | -0.883 | -0.915 | 57.767 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 62 | GLY | 0 | -0.023 | -0.026 | 57.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 63 | SER | 0 | -0.004 | -0.008 | 53.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 64 | TYR | 0 | -0.080 | -0.050 | 48.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 65 | SER | 0 | -0.035 | -0.008 | 52.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 66 | ILE | 0 | -0.020 | -0.008 | 48.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 67 | THR | 0 | -0.010 | -0.014 | 50.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 68 | THR | 0 | 0.012 | 0.006 | 47.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 69 | PRO | 0 | 0.043 | 0.013 | 44.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 70 | SER | 0 | -0.022 | -0.018 | 42.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 71 | GLN | 0 | 0.063 | 0.022 | 42.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 72 | PHE | 0 | 0.018 | -0.001 | 42.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 73 | VAL | 0 | -0.004 | 0.009 | 37.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 74 | PHE | 0 | 0.032 | 0.024 | 39.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 75 | LEU | 0 | -0.026 | 0.008 | 41.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 76 | SER | 0 | -0.010 | -0.002 | 37.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 77 | SER | 0 | -0.014 | -0.021 | 35.810 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 78 | ALA | 0 | -0.018 | -0.012 | 35.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 79 | TRP | 0 | -0.009 | -0.020 | 36.595 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 80 | ALA | 0 | 0.023 | 0.042 | 34.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 81 | ASP | -1 | -0.766 | -0.887 | 36.536 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 82 | PRO | 0 | 0.025 | 0.002 | 36.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 83 | ILE | 0 | 0.011 | 0.013 | 36.293 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 84 | GLU | -1 | -0.810 | -0.882 | 34.358 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 85 | LEU | 0 | 0.039 | 0.014 | 30.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 86 | ILE | 0 | 0.048 | 0.031 | 31.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 87 | ASN | 0 | -0.029 | -0.013 | 31.812 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 88 | LEU | 0 | 0.007 | 0.021 | 28.806 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 89 | CYS | 0 | -0.057 | -0.028 | 27.290 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 90 | THR | 0 | -0.025 | -0.024 | 27.040 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 91 | ASN | 0 | -0.036 | -0.037 | 27.884 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 92 | ALA | 0 | -0.006 | 0.015 | 23.712 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 93 | LEU | 0 | 0.015 | 0.007 | 22.910 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 94 | GLY | 0 | 0.027 | 0.026 | 23.551 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 95 | ASN | 0 | -0.054 | -0.026 | 21.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 96 | GLN | 0 | 0.035 | 0.017 | 17.817 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 97 | PHE | 0 | 0.019 | 0.011 | 15.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 98 | GLN | 0 | 0.048 | 0.033 | 10.044 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 99 | THR | 0 | -0.054 | -0.038 | 12.735 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 100 | GLN | 0 | 0.054 | 0.009 | 13.702 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 101 | GLN | 0 | 0.009 | 0.003 | 15.519 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 102 | ALA | 0 | 0.029 | 0.019 | 18.415 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 103 | ARG | 1 | 0.842 | 0.914 | 11.486 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 104 | THR | 0 | 0.038 | 0.016 | 18.193 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 105 | VAL | 0 | -0.029 | -0.009 | 20.047 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 106 | VAL | 0 | 0.035 | 0.013 | 21.363 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 107 | GLN | 0 | -0.051 | -0.012 | 18.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 108 | ARG | 1 | 0.867 | 0.929 | 22.565 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 109 | GLN | 0 | 0.037 | 0.014 | 25.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 110 | PHE | 0 | -0.001 | -0.017 | 24.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 111 | SER | 0 | -0.009 | -0.005 | 26.335 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 112 | GLU | -1 | -0.869 | -0.924 | 28.264 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | VAL | 0 | -0.014 | -0.009 | 30.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | TRP | 0 | -0.072 | -0.027 | 29.414 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 115 | LYS | 1 | 0.828 | 0.895 | 34.355 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 116 | PRO | 0 | 0.005 | 0.005 | 37.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 117 | SER | 0 | -0.022 | -0.012 | 40.786 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 118 | PRO | 0 | -0.020 | 0.018 | 42.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 119 | GLN | 0 | 0.003 | -0.028 | 44.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 120 | VAL | 0 | 0.025 | 0.007 | 46.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 121 | THR | 0 | 0.026 | 0.014 | 49.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 122 | VAL | 0 | -0.022 | -0.007 | 48.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 123 | ARG | 1 | 0.845 | 0.898 | 49.056 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 124 | PHE | 0 | 0.015 | 0.006 | 43.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 125 | PRO | 0 | 0.016 | 0.012 | 46.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 126 | ASP | -1 | -0.847 | -0.917 | 49.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 127 | SER | 0 | -0.012 | -0.010 | 49.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 128 | ASP | -1 | -0.886 | -0.911 | 45.353 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 129 | PHE | 0 | 0.012 | -0.009 | 42.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 130 | LYS | 1 | 0.776 | 0.857 | 40.403 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 131 | VAL | 0 | 0.000 | 0.006 | 34.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 132 | TYR | 0 | 0.028 | 0.011 | 36.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 133 | ARG | 1 | 0.831 | 0.876 | 27.624 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 134 | TYR | 0 | -0.008 | 0.001 | 31.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 135 | ASN | 0 | 0.016 | 0.005 | 34.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 136 | ALA | 0 | -0.004 | -0.011 | 34.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 137 | VAL | 0 | -0.008 | 0.005 | 32.810 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 138 | LEU | 0 | 0.011 | 0.005 | 31.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 139 | ASP | -1 | -0.822 | -0.876 | 29.608 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 140 | PRO | 0 | 0.015 | -0.005 | 27.305 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 141 | LEU | 0 | -0.015 | 0.002 | 25.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 142 | VAL | 0 | 0.013 | -0.003 | 25.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 143 | THR | 0 | -0.001 | 0.002 | 24.138 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 144 | ALA | 0 | -0.019 | -0.002 | 21.620 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 145 | LEU | 0 | -0.035 | -0.015 | 20.434 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 146 | LEU | 0 | -0.023 | -0.018 | 20.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 147 | GLY | 0 | 0.023 | 0.017 | 19.021 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 148 | ALA | 0 | -0.021 | -0.009 | 16.269 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 149 | PHE | 0 | -0.020 | -0.025 | 15.215 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 150 | ASP | -1 | -0.932 | -0.944 | 15.336 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 151 | THR | 0 | -0.039 | -0.040 | 8.951 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 152 | ARG | 1 | 0.938 | 0.984 | 8.491 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 153 | ASN | 0 | 0.053 | 0.042 | 5.387 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |