![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: RY548
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1724207.103738 |
---|---|
FMO2-HF: Nuclear repulsion | 1651088.959696 |
FMO2-HF: Total energy | -73118.144042 |
FMO2-MP2: Total energy | -73323.485091 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039657/ligand_interaction/ligand_F039657.png)
Ligand Interaction
![ligand interaction](./Kdata/F039657/ligand_interaction/ligand_interaction_F039657.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. |
-2.661 | 2.051 | 1.067 | -2.417 | -3.363 | -0.002 |
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 | 0.010 | 0.017 | 3.844 | 0.043 | 1.130 | -0.014 | -0.481 | -0.592 | 0.002 |
4 | A | 6 | GLN | 0 | 0.063 | 0.016 | 5.564 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ASN | 0 | -0.036 | 0.001 | 8.446 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | VAL | 0 | 0.000 | -0.002 | 10.350 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | 0.047 | 0.046 | 12.937 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | -0.023 | 0.000 | 15.967 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | SER | 0 | -0.053 | -0.037 | 19.219 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLY | 0 | 0.051 | 0.016 | 22.514 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLY | 0 | 0.026 | 0.006 | 22.448 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.053 | -0.012 | 19.069 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | PHE | 0 | 0.026 | -0.016 | 11.615 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | 0.019 | 0.032 | 15.007 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LEU | 0 | -0.021 | -0.021 | 8.400 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | SER | 0 | -0.002 | -0.007 | 11.864 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | HIS | 0 | 0.057 | 0.047 | 9.210 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | 0.037 | 0.018 | 7.496 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | TRP | 0 | 0.047 | 0.014 | 3.293 | -1.387 | -0.672 | 0.071 | -0.290 | -0.495 | 0.002 |
20 | A | 22 | ALA | 0 | 0.030 | 0.030 | 2.860 | 1.094 | 2.888 | 0.528 | -1.107 | -1.215 | -0.008 |
21 | A | 23 | PRO | 0 | 0.045 | -0.011 | 2.610 | -2.462 | -1.862 | 0.238 | -0.268 | -0.570 | 0.000 |
22 | A | 24 | GLY | 0 | -0.026 | -0.006 | 5.521 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | SER | 0 | -0.075 | -0.030 | 7.194 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | LEU | 0 | 0.041 | 0.006 | 8.828 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | -0.035 | -0.011 | 10.900 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | THR | 0 | 0.037 | 0.004 | 12.575 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | -0.060 | -0.062 | 14.905 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | 0.029 | 0.014 | 18.560 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | CYS | 0 | -0.057 | 0.000 | 21.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | PRO | 0 | 0.048 | 0.028 | 24.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLN | 0 | 0.063 | 0.019 | 28.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLY | 0 | 0.009 | 0.012 | 31.113 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | -0.021 | -0.007 | 28.107 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | TYR | 0 | -0.002 | -0.005 | 25.539 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | 0.026 | 0.013 | 20.937 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | SER | 0 | 0.002 | 0.024 | 22.432 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PRO | 0 | -0.066 | -0.057 | 17.420 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | 0.123 | 0.053 | 19.665 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | SER | 0 | -0.002 | 0.006 | 15.699 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ARG | 1 | 0.871 | 0.922 | 11.714 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | LEU | 0 | 0.042 | 0.028 | 10.576 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | LYS | 1 | 0.949 | 0.979 | 7.240 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | SER | 0 | 0.038 | 0.001 | 5.903 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | SER | 0 | -0.033 | -0.025 | 5.996 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLY | 0 | 0.062 | 0.041 | 2.912 | -0.095 | 0.455 | 0.239 | -0.329 | -0.461 | 0.001 |
46 | A | 49 | GLN | 0 | -0.013 | -0.004 | 3.677 | -3.085 | -3.119 | 0.005 | 0.058 | -0.030 | 0.001 |
47 | A | 50 | TRP | 0 | -0.005 | -0.030 | 7.004 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLN | 0 | -0.031 | -0.013 | 9.340 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | THR | 0 | -0.009 | -0.001 | 12.560 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | PRO | 0 | 0.045 | 0.039 | 15.366 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | LYS | 1 | 0.912 | 0.955 | 17.516 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | ALA | 0 | 0.003 | 0.011 | 17.657 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | VAL | 0 | -0.007 | -0.018 | 19.441 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | LYS | 1 | 0.903 | 0.961 | 25.342 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | PRO | 0 | 0.049 | 0.016 | 28.443 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | VAL | 0 | -0.009 | 0.013 | 30.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | ARG | 1 | 0.896 | 0.944 | 32.755 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | CYS | 0 | -0.088 | 0.008 | 35.930 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | PRO | 0 | 0.011 | 0.002 | 37.938 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ALA | 0 | 0.042 | 0.027 | 40.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | PRO | 0 | -0.005 | 0.002 | 43.491 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | VAL | 0 | -0.044 | -0.013 | 44.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | -0.044 | -0.027 | 46.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | PHE | 0 | -0.027 | -0.018 | 50.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.931 | -0.963 | 52.566 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | ASN | 0 | -0.034 | -0.012 | 55.919 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | GLY | 0 | 0.110 | 0.047 | 57.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ILE | 0 | -0.078 | -0.009 | 55.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | TYR | 0 | 0.005 | -0.015 | 48.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | THR | 0 | -0.043 | 0.008 | 51.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | PRO | 0 | 0.083 | 0.033 | 47.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ARG | 1 | 1.015 | 1.017 | 46.983 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | LEU | 0 | -0.040 | -0.023 | 43.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | GLY | 0 | -0.006 | -0.010 | 42.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | SER | 0 | -0.067 | -0.030 | 38.758 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | TYR | 0 | 0.032 | -0.015 | 40.081 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | PRO | 0 | 0.010 | 0.015 | 38.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | VAL | 0 | 0.042 | -0.002 | 34.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | GLY | 0 | -0.025 | -0.005 | 38.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLY | 0 | -0.031 | 0.001 | 41.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASN | 0 | 0.026 | -0.003 | 43.818 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | VAL | 0 | -0.067 | -0.027 | 46.691 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | SER | 0 | -0.023 | -0.015 | 48.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | PHE | 0 | -0.045 | -0.039 | 48.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLU | -1 | -0.895 | -0.947 | 54.142 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | CYS | 0 | -0.040 | 0.017 | 54.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.861 | -0.930 | 59.996 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | ASP | -1 | -0.878 | -0.956 | 62.924 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | GLY | 0 | -0.056 | -0.030 | 66.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | PHE | 0 | -0.068 | -0.032 | 61.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ILE | 0 | 0.004 | 0.001 | 61.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | LEU | 0 | -0.009 | -0.016 | 54.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ARG | 1 | 0.860 | 0.931 | 53.838 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | GLY | 0 | 0.044 | 0.015 | 52.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | SER | 0 | -0.032 | -0.020 | 50.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | PRO | 0 | 0.074 | 0.041 | 51.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | VAL | 0 | -0.009 | -0.002 | 49.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | ARG | 1 | 0.857 | 0.944 | 45.008 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | GLN | 0 | 0.037 | 0.014 | 42.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 112 | ARG | 1 | 1.027 | 1.007 | 37.314 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | PRO | 0 | 0.053 | 0.004 | 34.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | ASN | 0 | 0.002 | -0.011 | 32.771 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 115 | GLY | 0 | 0.022 | 0.000 | 33.749 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 116 | MET | 0 | -0.068 | -0.028 | 35.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 117 | TRP | 0 | 0.001 | -0.014 | 38.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 118 | ASP | -1 | -0.882 | -0.926 | 42.164 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 119 | GLY | 0 | 0.052 | 0.022 | 44.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 120 | GLU | -1 | -0.940 | -0.979 | 46.196 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 121 | THR | 0 | -0.081 | -0.101 | 47.369 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 122 | ALA | 0 | 0.000 | 0.027 | 49.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 123 | VAL | 0 | -0.041 | -0.029 | 52.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ASP | -1 | -0.835 | -0.931 | 58.169 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | ASN | 0 | 0.041 | 0.020 | 60.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | GLY | 0 | -0.020 | -0.003 | 62.861 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ALA | 0 | -0.030 | -0.016 | 64.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLY | 0 | -0.059 | -0.015 | 62.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | HIS | 0 | -0.029 | -0.020 | 62.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | CYS | 0 | -0.132 | -0.005 | 54.592 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | PRO | 0 | 0.048 | 0.029 | 57.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | ASN | 0 | 0.102 | 0.059 | 55.666 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | PRO | 0 | -0.039 | -0.002 | 52.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | GLY | 0 | 0.045 | 0.017 | 51.677 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | ILE | 0 | -0.023 | -0.020 | 47.604 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | SER | 0 | -0.009 | -0.007 | 44.387 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | LEU | 0 | 0.001 | -0.016 | 43.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | GLY | 0 | 0.039 | 0.024 | 41.452 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | ALA | 0 | 0.018 | 0.009 | 42.270 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | VAL | 0 | -0.034 | -0.023 | 44.136 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | ARG | 1 | 0.892 | 0.956 | 46.620 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | THR | 0 | -0.054 | -0.020 | 49.460 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | GLY | 0 | 0.042 | 0.011 | 51.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | PHE | 0 | -0.004 | -0.016 | 55.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | ARG | 1 | 0.945 | 0.992 | 58.219 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | PHE | 0 | 0.044 | 0.003 | 56.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | GLY | 0 | 0.041 | 0.024 | 60.112 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | HIS | 0 | 0.028 | -0.007 | 60.939 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | GLY | 0 | 0.008 | 0.014 | 59.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | ASP | -1 | -0.901 | -0.936 | 58.916 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | LYS | 1 | 0.934 | 0.956 | 53.542 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | VAL | 0 | -0.052 | -0.006 | 51.295 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | ARG | 1 | 0.955 | 0.965 | 48.287 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | TYR | 0 | -0.013 | -0.032 | 45.234 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | ARG | 1 | 0.946 | 0.983 | 41.840 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | CYS | 0 | -0.039 | 0.015 | 38.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | SER | 0 | -0.064 | -0.044 | 39.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | SER | 0 | 0.000 | -0.012 | 36.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | ASN | 0 | 0.011 | -0.001 | 31.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | LEU | 0 | -0.031 | -0.004 | 33.431 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | VAL | 0 | 0.015 | 0.007 | 31.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | LEU | 0 | 0.019 | -0.003 | 35.038 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | THR | 0 | -0.051 | -0.023 | 36.491 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | GLY | 0 | 0.072 | 0.044 | 38.680 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | SER | 0 | -0.031 | -0.013 | 42.076 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | SER | 0 | 0.033 | 0.014 | 42.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | GLU | -1 | -0.943 | -0.977 | 44.871 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | ARG | 1 | 0.839 | 0.920 | 48.470 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | GLU | -1 | -0.893 | -0.963 | 51.038 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | GLN | 0 | 0.028 | 0.006 | 54.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 173 | GLY | 0 | 0.078 | 0.026 | 58.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 174 | ASN | 0 | -0.023 | -0.027 | 57.760 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 175 | GLY | 0 | 0.072 | 0.043 | 60.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 176 | VAL | 0 | -0.031 | -0.018 | 54.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 177 | TRP | 0 | -0.026 | -0.020 | 52.830 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 178 | SER | 0 | 0.046 | 0.027 | 52.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 179 | GLY | 0 | -0.004 | 0.004 | 48.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 180 | THR | 0 | -0.012 | -0.018 | 44.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 181 | GLU | -1 | -0.790 | -0.876 | 45.722 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 182 | PRO | 0 | -0.015 | 0.009 | 43.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 183 | ILE | 0 | -0.002 | 0.018 | 39.308 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 185 | ARG | 1 | 0.977 | 0.987 | 33.975 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 186 | GLN | 0 | 0.020 | -0.001 | 32.120 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 187 | PRO | 0 | 0.024 | 0.021 | 29.168 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 188 | TYR | 0 | 0.050 | 0.011 | 26.954 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 189 | SER | 0 | -0.046 | -0.033 | 27.191 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 190 | TYR | 0 | -0.019 | -0.022 | 27.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 191 | ASP | -1 | -0.909 | -0.947 | 23.016 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 192 | PHE | 0 | -0.144 | -0.066 | 24.033 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 193 | PRO | 0 | -0.010 | 0.010 | 24.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 194 | GLU | -1 | -0.895 | -0.949 | 26.338 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 195 | ASP | -1 | -0.961 | -0.984 | 28.247 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 196 | VAL | 0 | -0.048 | -0.021 | 26.594 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 197 | ALA | 0 | -0.024 | -0.010 | 28.288 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |