![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QN15Y
Calculation Name: 3ERB-A-Xray372
Preferred Name: Complement C2
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3ERB
Chain ID: A
ChEMBL ID: CHEMBL4295701
UniProt ID: P06681
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1724340.313998 |
---|---|
FMO2-HF: Nuclear repulsion | 1651221.573567 |
FMO2-HF: Total energy | -73118.740431 |
FMO2-MP2: Total energy | -73323.998374 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039656/ligand_interaction/ligand_F039656.png)
Ligand Interaction
![ligand interaction](./Kdata/F039656/ligand_interaction/ligand_interaction_F039656.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:3:SER)
Summations of interaction energy for
fragment #1(A:3: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. |
-11.496 | -5.081 | 2.649 | -4.173 | -4.891 | -0.021 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | PRO | 0 | 0.008 | 0.015 | 3.649 | -1.256 | 0.226 | -0.012 | -0.725 | -0.746 | 0.002 |
4 | A | 6 | GLN | 0 | 0.062 | 0.012 | 5.694 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ASN | 0 | -0.033 | 0.004 | 8.105 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | VAL | 0 | -0.004 | -0.008 | 9.556 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | 0.048 | 0.039 | 12.229 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | -0.011 | 0.005 | 15.121 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | SER | 0 | -0.048 | -0.031 | 18.221 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLY | 0 | 0.049 | 0.016 | 21.686 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLY | 0 | 0.029 | 0.008 | 21.229 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.048 | -0.012 | 17.915 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | PHE | 0 | 0.023 | -0.011 | 10.339 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | 0.013 | 0.027 | 13.925 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LEU | 0 | -0.025 | -0.020 | 7.363 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | SER | 0 | 0.010 | -0.001 | 10.997 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | HIS | 0 | 0.050 | 0.040 | 9.107 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | 0.039 | 0.021 | 6.904 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | TRP | 0 | 0.052 | 0.021 | 2.466 | -1.310 | -0.269 | 0.479 | -0.621 | -0.899 | 0.001 |
20 | A | 22 | ALA | 0 | 0.033 | 0.030 | 2.376 | -8.700 | -5.920 | 1.703 | -2.286 | -2.197 | -0.026 |
21 | A | 23 | PRO | 0 | 0.051 | -0.010 | 2.612 | -1.803 | -1.193 | 0.244 | -0.268 | -0.586 | 0.000 |
22 | A | 24 | GLY | 0 | -0.029 | -0.006 | 5.483 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | SER | 0 | -0.072 | -0.031 | 7.040 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | LEU | 0 | 0.041 | 0.008 | 8.832 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | -0.042 | -0.014 | 9.874 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | THR | 0 | 0.039 | 0.004 | 11.955 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | -0.049 | -0.049 | 14.017 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | 0.017 | 0.006 | 17.626 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | CYS | 0 | -0.043 | 0.012 | 20.877 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | PRO | 0 | 0.050 | 0.027 | 23.796 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLN | 0 | 0.061 | 0.017 | 27.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLY | 0 | 0.016 | 0.017 | 29.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | -0.028 | -0.010 | 27.092 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | TYR | 0 | 0.003 | -0.005 | 25.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | 0.021 | 0.014 | 20.203 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | SER | 0 | -0.003 | 0.034 | 22.043 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PRO | 0 | -0.047 | -0.049 | 17.078 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | 0.123 | 0.052 | 19.171 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | SER | 0 | 0.011 | 0.013 | 15.623 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ARG | 1 | 0.852 | 0.913 | 11.534 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | LEU | 0 | 0.041 | 0.027 | 10.570 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | LYS | 1 | 0.923 | 0.959 | 7.212 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | SER | 0 | 0.046 | 0.005 | 5.836 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | SER | 0 | -0.036 | -0.036 | 5.996 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLY | 0 | 0.054 | 0.038 | 3.048 | 0.241 | 0.780 | 0.229 | -0.325 | -0.442 | 0.001 |
46 | A | 49 | GLN | 0 | -0.018 | 0.000 | 3.820 | -3.259 | -3.296 | 0.006 | 0.052 | -0.021 | 0.001 |
47 | A | 50 | TRP | 0 | 0.008 | -0.020 | 6.667 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLN | 0 | -0.014 | 0.004 | 9.312 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | THR | 0 | 0.002 | 0.006 | 12.523 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | PRO | 0 | 0.042 | 0.035 | 15.338 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | LYS | 1 | 0.893 | 0.941 | 17.252 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | ALA | 0 | 0.007 | 0.015 | 16.953 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | VAL | 0 | -0.003 | -0.021 | 18.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | LYS | 1 | 0.889 | 0.945 | 24.373 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | PRO | 0 | 0.045 | 0.012 | 27.646 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | VAL | 0 | -0.003 | 0.014 | 29.948 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | ARG | 1 | 0.881 | 0.933 | 32.056 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | CYS | 0 | -0.086 | 0.010 | 35.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | PRO | 0 | 0.014 | 0.001 | 37.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ALA | 0 | 0.037 | 0.029 | 39.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | PRO | 0 | 0.000 | 0.004 | 43.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | VAL | 0 | -0.045 | -0.014 | 44.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | -0.038 | -0.027 | 46.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | PHE | 0 | -0.027 | -0.015 | 49.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.839 | -0.891 | 52.400 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | ASN | 0 | -0.040 | -0.031 | 55.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | GLY | 0 | 0.105 | 0.045 | 57.126 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ILE | 0 | -0.076 | -0.013 | 55.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | TYR | 0 | 0.008 | -0.009 | 48.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | THR | 0 | -0.047 | 0.006 | 51.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | PRO | 0 | 0.089 | 0.036 | 46.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ARG | 1 | 1.004 | 1.017 | 46.556 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | LEU | 0 | -0.030 | -0.018 | 43.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | GLY | 0 | -0.006 | -0.009 | 42.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | SER | 0 | -0.055 | -0.017 | 38.317 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | TYR | 0 | 0.035 | -0.019 | 39.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | PRO | 0 | 0.012 | 0.014 | 37.718 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | VAL | 0 | 0.039 | 0.001 | 34.076 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | GLY | 0 | -0.020 | -0.005 | 37.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLY | 0 | -0.036 | -0.004 | 40.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASN | 0 | 0.017 | -0.007 | 42.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | VAL | 0 | -0.062 | -0.025 | 46.079 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | SER | 0 | -0.020 | -0.012 | 47.907 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | PHE | 0 | -0.052 | -0.041 | 47.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLU | -1 | -0.895 | -0.946 | 53.616 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | CYS | 0 | -0.034 | 0.016 | 54.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.833 | -0.901 | 59.611 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | ASP | -1 | -0.879 | -0.953 | 62.587 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | GLY | 0 | -0.048 | -0.028 | 65.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | PHE | 0 | -0.072 | -0.039 | 61.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ILE | 0 | 0.002 | 0.002 | 61.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | LEU | 0 | -0.006 | -0.011 | 54.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ARG | 1 | 0.838 | 0.921 | 53.655 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | GLY | 0 | 0.045 | 0.014 | 52.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | SER | 0 | -0.033 | -0.026 | 49.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | PRO | 0 | 0.067 | 0.038 | 51.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | VAL | 0 | -0.011 | -0.004 | 49.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | ARG | 1 | 0.834 | 0.930 | 44.635 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | GLN | 0 | 0.035 | 0.014 | 42.134 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 112 | ARG | 1 | 0.977 | 0.985 | 37.409 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | PRO | 0 | 0.054 | 0.002 | 33.258 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | ASN | 0 | 0.018 | 0.003 | 32.068 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 115 | GLY | 0 | 0.030 | 0.005 | 33.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 116 | MET | 0 | -0.035 | 0.002 | 34.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 117 | TRP | 0 | 0.015 | -0.006 | 38.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 118 | ASP | -1 | -0.872 | -0.925 | 41.597 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 119 | GLY | 0 | 0.069 | 0.043 | 43.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 120 | GLU | -1 | -0.955 | -0.980 | 45.695 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 121 | THR | 0 | -0.046 | -0.081 | 46.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 122 | ALA | 0 | -0.002 | 0.028 | 48.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 123 | VAL | 0 | -0.044 | -0.028 | 51.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ASP | -1 | -0.811 | -0.926 | 57.929 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | ASN | 0 | 0.041 | 0.020 | 60.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | GLY | 0 | -0.020 | -0.001 | 62.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ALA | 0 | -0.032 | -0.015 | 64.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLY | 0 | -0.049 | -0.011 | 62.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | HIS | 0 | -0.027 | -0.024 | 62.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | CYS | 0 | -0.118 | -0.005 | 54.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | PRO | 0 | 0.039 | 0.023 | 57.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | ASN | 0 | 0.065 | 0.040 | 55.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | PRO | 0 | -0.045 | -0.007 | 52.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | GLY | 0 | 0.051 | 0.023 | 51.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | ILE | 0 | -0.047 | -0.030 | 47.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | SER | 0 | -0.015 | -0.006 | 44.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | LEU | 0 | 0.003 | -0.015 | 43.301 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | GLY | 0 | 0.042 | 0.024 | 41.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | ALA | 0 | 0.008 | 0.004 | 42.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | VAL | 0 | -0.033 | -0.021 | 44.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | ARG | 1 | 0.828 | 0.895 | 46.601 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | THR | 0 | -0.053 | -0.023 | 49.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | GLY | 0 | 0.054 | 0.020 | 51.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | PHE | 0 | -0.008 | -0.024 | 55.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | ARG | 1 | 0.947 | 1.000 | 58.198 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | PHE | 0 | 0.043 | 0.004 | 56.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | GLY | 0 | 0.042 | 0.021 | 60.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | HIS | 0 | 0.035 | -0.005 | 60.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | GLY | 0 | 0.006 | 0.007 | 59.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | ASP | -1 | -0.873 | -0.923 | 58.714 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | LYS | 1 | 0.802 | 0.877 | 53.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | VAL | 0 | -0.050 | -0.007 | 51.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | ARG | 1 | 0.899 | 0.931 | 48.250 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | TYR | 0 | -0.022 | -0.037 | 45.269 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | ARG | 1 | 0.941 | 0.978 | 41.498 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | CYS | 0 | -0.032 | 0.022 | 38.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | SER | 0 | -0.058 | -0.038 | 39.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | SER | 0 | -0.009 | -0.020 | 37.026 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | ASN | 0 | 0.010 | -0.001 | 31.386 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | LEU | 0 | -0.025 | 0.000 | 33.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | VAL | 0 | 0.004 | 0.004 | 31.556 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | LEU | 0 | 0.029 | 0.002 | 35.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | THR | 0 | -0.055 | -0.025 | 36.535 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | GLY | 0 | 0.076 | 0.049 | 38.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | SER | 0 | -0.037 | -0.019 | 42.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | SER | 0 | 0.041 | 0.019 | 42.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | GLU | -1 | -0.839 | -0.913 | 44.848 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | ARG | 1 | 0.836 | 0.922 | 48.336 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | GLU | -1 | -0.842 | -0.923 | 51.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | GLN | 0 | 0.009 | -0.006 | 54.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 173 | GLY | 0 | 0.080 | 0.027 | 58.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 174 | ASN | 0 | -0.025 | -0.023 | 57.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 175 | GLY | 0 | 0.075 | 0.043 | 60.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 176 | VAL | 0 | -0.028 | -0.015 | 54.612 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 177 | TRP | 0 | -0.020 | -0.009 | 52.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 178 | SER | 0 | 0.040 | 0.023 | 52.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 179 | GLY | 0 | 0.002 | 0.009 | 48.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 180 | THR | 0 | -0.001 | -0.013 | 44.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 181 | GLU | -1 | -0.813 | -0.894 | 46.153 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 182 | PRO | 0 | -0.012 | 0.009 | 43.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 183 | ILE | 0 | 0.012 | 0.019 | 39.254 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 185 | ARG | 1 | 0.942 | 0.948 | 33.941 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 186 | GLN | 0 | 0.008 | -0.012 | 31.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 187 | PRO | 0 | 0.023 | 0.022 | 29.164 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 188 | TYR | 0 | 0.039 | 0.010 | 26.748 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 189 | SER | 0 | -0.046 | -0.034 | 26.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 190 | TYR | 0 | -0.016 | -0.019 | 27.725 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 191 | ASP | -1 | -0.909 | -0.951 | 22.707 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 192 | PHE | 0 | -0.138 | -0.065 | 23.616 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 193 | PRO | 0 | 0.007 | 0.009 | 23.000 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 194 | GLU | -1 | -0.911 | -0.948 | 25.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 195 | ASP | -1 | -0.960 | -0.979 | 27.508 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 196 | VAL | 0 | -0.055 | -0.027 | 25.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 197 | ALA | 0 | -0.018 | -0.007 | 27.208 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |