![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1N54Z
Calculation Name: 5C04-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5C04
Chain ID: A
UniProt ID: P9WIE3
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 153 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1489763.045633 |
---|---|
FMO2-HF: Nuclear repulsion | 1431285.623389 |
FMO2-HF: Total energy | -58477.422244 |
FMO2-MP2: Total energy | -58650.42153 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034243/ligand_interaction/ligand_F034243.png)
Ligand Interaction
![ligand interaction](./Kdata/F034243/ligand_interaction/ligand_interaction_F034243.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:0:SER)
Summations of interaction energy for
fragment #1(A:0:SER)
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. |
-0.762 | 1.07 | 0.014 | -0.729 | -1.117 | 0.001 |
Interaction energy analysis for fragmet #1(A:0:SER)
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 | 2 | LEU | 0 | -0.033 | 0.000 | 3.740 | -1.484 | -0.334 | 0.002 | -0.477 | -0.675 | 0.001 |
4 | A | 3 | ASN | 0 | 0.016 | -0.008 | 4.445 | 1.066 | 1.160 | -0.001 | -0.002 | -0.090 | 0.000 |
5 | A | 4 | VAL | 0 | 0.014 | 0.007 | 7.779 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | GLY | 0 | -0.019 | -0.002 | 11.589 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ALA | 0 | -0.012 | 0.003 | 9.589 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | THR | 0 | -0.032 | -0.027 | 11.709 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ALA | 0 | 0.018 | 0.015 | 12.369 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PRO | 0 | -0.018 | -0.007 | 9.870 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.768 | -0.863 | 13.071 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PHE | 0 | 0.006 | 0.005 | 15.014 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | THR | 0 | 0.014 | 0.004 | 17.451 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.005 | 0.017 | 16.815 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ARG | 1 | 0.897 | 0.941 | 21.181 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ASP | -1 | -0.717 | -0.849 | 23.276 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | 0.085 | 0.038 | 25.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASN | 0 | -0.071 | -0.037 | 27.649 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | GLN | 0 | -0.047 | -0.018 | 28.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLN | 0 | -0.020 | -0.007 | 29.072 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LEU | 0 | -0.040 | -0.020 | 25.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | 0.022 | 0.017 | 22.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | THR | 0 | -0.006 | -0.027 | 21.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | LEU | 0 | 0.000 | 0.021 | 16.285 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ARG | 1 | 0.838 | 0.875 | 20.033 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLY | 0 | -0.028 | -0.010 | 22.287 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TYR | 0 | 0.031 | 0.016 | 22.682 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ARG | 1 | 0.904 | 0.968 | 17.929 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLY | 0 | -0.052 | -0.023 | 24.627 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.039 | -0.022 | 27.568 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | LYS | 1 | 0.798 | 0.880 | 25.994 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.013 | -0.005 | 22.162 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | VAL | 0 | -0.020 | -0.025 | 19.408 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LEU | 0 | 0.032 | 0.031 | 17.585 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | LEU | 0 | -0.049 | -0.023 | 14.266 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | 0.034 | 0.001 | 15.161 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | PHE | 0 | 0.032 | 0.020 | 12.113 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | HIS | 0 | 0.000 | -0.063 | 14.293 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PRO | 0 | -0.015 | 0.009 | 14.753 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LEU | 0 | 0.048 | -0.008 | 16.491 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ALA | 0 | 0.051 | 0.025 | 20.176 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | PHE | 0 | -0.026 | -0.022 | 23.411 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | -0.025 | 0.002 | 21.703 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLY | 0 | 0.029 | 0.003 | 24.085 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ILE | 0 | 0.005 | 0.006 | 19.627 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | CYM | -1 | -0.840 | -0.736 | 19.389 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLN | 0 | -0.056 | -0.021 | 21.251 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | GLY | 0 | 0.033 | 0.018 | 24.654 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | GLU | -1 | -0.752 | -0.845 | 17.865 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | LEU | 0 | 0.007 | 0.006 | 20.623 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ASP | -1 | -0.803 | -0.879 | 23.819 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | -0.007 | 0.009 | 24.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.019 | -0.006 | 21.471 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ARG | 1 | 0.702 | 0.791 | 25.160 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.865 | -0.899 | 28.515 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | HIS | 0 | -0.040 | -0.016 | 27.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | -0.012 | 0.014 | 27.081 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PRO | 0 | 0.013 | -0.006 | 28.441 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | GLU | -1 | -0.915 | -0.954 | 27.414 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | PHE | 0 | -0.050 | -0.038 | 22.847 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLU | -1 | -0.978 | -0.991 | 25.475 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ASN | 0 | 0.005 | -0.006 | 28.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ASP | -1 | -0.880 | -0.945 | 30.217 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.809 | -0.845 | 27.821 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | SER | 0 | -0.008 | -0.002 | 24.786 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.016 | 0.008 | 24.297 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ALA | 0 | 0.038 | 0.022 | 21.720 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | LEU | 0 | -0.042 | -0.018 | 19.327 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | 0.046 | 0.037 | 18.803 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ILE | 0 | -0.051 | -0.025 | 15.259 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | SER | 0 | 0.016 | -0.001 | 16.642 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | VAL | 0 | 0.008 | 0.005 | 15.534 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLY | 0 | 0.031 | 0.028 | 18.202 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | PRO | 0 | -0.013 | 0.005 | 22.031 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PRO | 0 | 0.050 | 0.014 | 24.465 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.019 | -0.002 | 26.615 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | THR | 0 | 0.018 | 0.011 | 25.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | HIS | 0 | 0.008 | 0.002 | 20.901 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.871 | 0.953 | 26.452 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ILE | 0 | 0.003 | 0.009 | 30.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | TRP | 0 | 0.025 | 0.010 | 22.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ALA | 0 | 0.019 | 0.020 | 27.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | THR | 0 | -0.090 | -0.065 | 29.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLN | 0 | -0.051 | -0.040 | 32.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | SER | 0 | -0.004 | 0.009 | 29.298 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | GLY | 0 | 0.003 | 0.019 | 31.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | PHE | 0 | -0.018 | -0.020 | 25.880 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | THR | 0 | 0.009 | -0.010 | 29.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | PHE | 0 | 0.039 | 0.040 | 23.723 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | PRO | 0 | -0.013 | -0.009 | 23.760 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | LEU | 0 | 0.015 | 0.004 | 22.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | LEU | 0 | -0.023 | -0.016 | 19.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | -0.010 | -0.032 | 19.780 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ASP | -1 | -0.772 | -0.854 | 13.752 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PHE | 0 | -0.023 | -0.017 | 16.943 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | TRP | 0 | 0.000 | -0.006 | 19.411 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | PRO | 0 | -0.026 | -0.020 | 16.284 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | HIS | 0 | -0.041 | -0.037 | 15.369 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLY | 0 | 0.028 | 0.022 | 13.229 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | 0.023 | 0.024 | 11.504 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | VAL | 0 | -0.028 | -0.023 | 10.966 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | SER | 0 | -0.007 | -0.041 | 10.295 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLN | 0 | -0.101 | -0.065 | 7.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | -0.036 | -0.008 | 6.048 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TYR | 0 | -0.016 | -0.040 | 7.348 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | 0.006 | 0.011 | 3.845 | -1.293 | -1.007 | 0.009 | -0.141 | -0.155 | 0.000 |
107 | A | 106 | VAL | 0 | -0.027 | -0.034 | 4.105 | 1.017 | 1.319 | 0.004 | -0.109 | -0.197 | 0.000 |
108 | A | 107 | PHE | 0 | 0.008 | 0.015 | 6.862 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ASN | 0 | -0.056 | -0.036 | 7.599 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLU | -1 | -0.797 | -0.903 | 8.106 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | GLN | 0 | -0.057 | -0.027 | 9.813 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ALA | 0 | -0.020 | -0.008 | 13.357 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | GLY | 0 | 0.012 | 0.023 | 14.073 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ILE | 0 | -0.024 | -0.003 | 13.722 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | ALA | 0 | 0.040 | 0.021 | 11.593 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ASN | 0 | 0.007 | -0.006 | 7.951 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ARG | 1 | 0.774 | 0.780 | 11.168 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLY | 0 | -0.019 | -0.003 | 10.030 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | THR | 0 | -0.042 | -0.046 | 10.696 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | PHE | 0 | -0.035 | -0.016 | 7.791 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | VAL | 0 | 0.034 | 0.029 | 13.631 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | VAL | 0 | -0.025 | -0.003 | 15.337 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | ASP | -1 | -0.676 | -0.793 | 17.627 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ARG | 1 | 0.906 | 0.940 | 20.617 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | SER | 0 | -0.104 | -0.062 | 20.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | GLY | 0 | 0.003 | -0.010 | 19.039 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ILE | 0 | -0.065 | -0.025 | 15.323 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ILE | 0 | 0.010 | 0.010 | 10.451 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.839 | 0.891 | 14.120 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | PHE | 0 | 0.046 | 0.019 | 14.177 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | 0.002 | -0.005 | 9.134 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | GLU | -1 | -0.777 | -0.858 | 9.960 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | MET | 0 | -0.008 | -0.003 | 6.167 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | LYS | 1 | 0.851 | 0.938 | 9.045 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | GLN | 0 | 0.030 | -0.006 | 8.977 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | PRO | 0 | 0.032 | -0.003 | 12.177 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLY | 0 | -0.021 | -0.003 | 15.143 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | GLU | -1 | -0.877 | -0.921 | 13.317 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.004 | -0.022 | 17.150 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ARG | 1 | 0.709 | 0.830 | 14.057 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ASP | -1 | -0.802 | -0.871 | 17.851 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | GLN | 0 | 0.011 | -0.019 | 19.815 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.868 | 0.906 | 21.206 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | LEU | 0 | -0.020 | -0.005 | 16.783 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | TRP | 0 | -0.026 | -0.021 | 16.490 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | THR | 0 | 0.036 | 0.018 | 20.035 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ASP | -1 | -0.935 | -0.959 | 21.841 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | ALA | 0 | -0.002 | -0.010 | 18.524 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | LEU | 0 | -0.029 | -0.020 | 20.451 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ALA | 0 | 0.011 | 0.008 | 22.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ALA | 0 | -0.043 | -0.017 | 22.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | LEU | 0 | -0.082 | -0.036 | 19.826 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | THR | 0 | -0.090 | -0.060 | 24.453 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |