![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P2KJR
Calculation Name: 4KEL-A-Xray13
Preferred Name: Kallikrein 4
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4KEL
Chain ID: A
ChEMBL ID: CHEMBL4446
UniProt ID: Q9Y5K2
Base Structure: X-ray
Registration Date: 2018-02-14
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 217 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2604226.876904 |
---|---|
FMO2-HF: Nuclear repulsion | 2517106.16277 |
FMO2-HF: Total energy | -87120.714134 |
FMO2-MP2: Total energy | -87363.87734 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F000467/ligand_interaction/ligand_F000467.png)
Ligand Interaction
![ligand interaction](./Kdata/F000467/ligand_interaction/ligand_interaction_F000467.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:17:ILE)
Summations of interaction energy for
fragment #1(A:17:ILE)
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. |
-345.813 | -326.387 | 31.9 | -20.692 | -30.63 | -0.218 |
Interaction energy analysis for fragmet #1(A:17:ILE)
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 | 19 | ASN | 0 | -0.039 | -0.046 | 3.630 | 4.323 | 5.975 | 0.020 | -0.580 | -1.093 | 0.001 |
4 | A | 20 | GLY | 0 | 0.015 | 0.009 | 2.548 | 2.991 | 3.870 | 0.709 | -0.566 | -1.022 | -0.002 |
5 | A | 21 | GLU | -1 | -0.975 | -0.973 | 3.289 | -27.801 | -28.099 | 0.015 | 0.452 | -0.168 | 0.000 |
6 | A | 22 | ASP | -1 | -0.867 | -0.932 | 5.345 | -33.118 | -33.118 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 153 | CYS | 0 | -0.062 | -0.036 | 2.807 | -3.432 | -1.049 | 0.486 | -1.180 | -1.689 | -0.015 |
8 | A | 24 | SER | 0 | -0.010 | -0.008 | 8.179 | 1.741 | 1.741 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 25 | PRO | 0 | 0.058 | 0.024 | 11.448 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 26 | HIS | 0 | 0.019 | 0.013 | 12.420 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 27 | SER | 0 | -0.084 | -0.040 | 10.961 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 28 | GLN | 0 | -0.018 | -0.026 | 7.769 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 29 | PRO | 0 | 0.010 | 0.008 | 11.112 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 30 | TRP | 0 | 0.066 | 0.043 | 9.525 | 1.363 | 1.363 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 31 | GLN | 0 | -0.026 | 0.001 | 5.620 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 32 | ALA | 0 | 0.008 | 0.006 | 10.431 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 33 | ALA | 0 | 0.006 | 0.007 | 10.423 | -2.136 | -2.136 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 34 | LEU | 0 | -0.044 | -0.020 | 11.686 | 2.194 | 2.194 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 35 | VAL | 0 | 0.019 | 0.001 | 13.175 | -1.441 | -1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 36 | MET | 0 | -0.005 | -0.015 | 15.443 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 37 | GLU | -1 | -0.926 | -0.961 | 18.023 | -14.292 | -14.292 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 38 | ASN | 0 | -0.102 | -0.055 | 17.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 39 | GLU | -1 | -0.870 | -0.918 | 12.920 | -24.233 | -24.233 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 40 | LEU | 0 | -0.043 | -0.012 | 8.149 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 41 | PHE | 0 | -0.029 | -0.027 | 11.418 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 58 | CYS | 0 | -0.087 | -0.035 | 9.438 | -1.635 | -1.635 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 43 | SER | 0 | 0.057 | 0.030 | 7.083 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 44 | GLY | 0 | 0.027 | 0.015 | 9.196 | 1.517 | 1.517 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 45 | VAL | 0 | -0.051 | -0.018 | 9.648 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 46 | LEU | 0 | -0.012 | 0.005 | 12.122 | 1.095 | 1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 47 | VAL | 0 | -0.004 | -0.012 | 15.521 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 48 | HIS | 1 | 0.796 | 0.873 | 17.658 | 13.392 | 13.392 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 49 | PRO | 0 | 0.084 | 0.043 | 20.374 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | GLN | 0 | -0.031 | -0.008 | 22.320 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | TRP | 0 | 0.031 | 0.011 | 20.373 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | VAL | 0 | 0.058 | 0.031 | 14.281 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | LEU | 0 | -0.034 | -0.011 | 14.230 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | SER | 0 | 0.040 | 0.001 | 11.883 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | ALA | 0 | 0.047 | 0.023 | 11.768 | 1.075 | 1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 56 | ALA | 0 | -0.034 | -0.019 | 13.583 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | HIS | 0 | -0.110 | -0.049 | 11.960 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 59 | PHE | 0 | -0.037 | -0.033 | 15.367 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 60 | GLN | 0 | -0.003 | 0.004 | 17.051 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 61 | ASN | 0 | -0.080 | -0.049 | 20.983 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 62 | SER | 0 | -0.007 | 0.000 | 22.623 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 63 | TYR | 0 | -0.015 | -0.021 | 17.397 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 64 | THR | 0 | 0.044 | 0.026 | 18.641 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 65 | ILE | 0 | -0.051 | -0.042 | 15.219 | -1.221 | -1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 66 | GLY | 0 | 0.021 | 0.019 | 15.067 | 0.977 | 0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 67 | LEU | 0 | -0.014 | -0.021 | 14.192 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 68 | GLY | 0 | 0.052 | 0.017 | 14.957 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 69 | LEU | 0 | -0.018 | -0.007 | 12.387 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 70 | HIS | 0 | 0.011 | 0.020 | 9.642 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 71 | SER | 0 | -0.029 | -0.033 | 10.250 | -3.194 | -3.194 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 72 | LEU | 0 | -0.018 | -0.017 | 9.300 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 73 | GLU | -1 | -0.938 | -0.973 | 13.003 | -18.112 | -18.112 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 74 | ALA | 0 | -0.107 | -0.036 | 15.583 | 1.128 | 1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 75 | ASP | -1 | -0.918 | -0.950 | 17.905 | -14.271 | -14.271 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 76 | GLN | 0 | -0.023 | -0.030 | 19.196 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 77 | GLU | -1 | -0.794 | -0.904 | 15.206 | -18.392 | -18.392 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 78 | PRO | 0 | -0.017 | -0.032 | 19.711 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 79 | GLY | 0 | -0.019 | -0.006 | 20.360 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 80 | SER | 0 | -0.072 | -0.010 | 17.730 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 81 | GLN | 0 | -0.004 | -0.019 | 18.685 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 82 | MET | 0 | 0.008 | 0.021 | 16.914 | -1.227 | -1.227 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 83 | VAL | 0 | -0.031 | -0.015 | 19.360 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 84 | GLU | -1 | -0.803 | -0.878 | 20.699 | -14.262 | -14.262 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 85 | ALA | 0 | -0.017 | -0.011 | 20.731 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 86 | SER | 0 | -0.031 | -0.045 | 22.716 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 87 | LEU | 0 | -0.046 | -0.022 | 24.274 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 88 | SER | 0 | 0.015 | 0.021 | 20.568 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 89 | VAL | 0 | -0.015 | -0.005 | 21.967 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 90 | ARG | 1 | 0.977 | 0.983 | 20.112 | 12.697 | 12.697 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 91 | HIS | 0 | 0.051 | 0.034 | 20.827 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 92 | PRO | 0 | -0.010 | -0.009 | 22.585 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 93 | GLU | -1 | -0.892 | -0.954 | 24.626 | -10.396 | -10.396 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 94 | TYR | 0 | 0.023 | 0.016 | 18.047 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 95 | ASN | 0 | -0.029 | -0.013 | 20.611 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 96 | ARG | 1 | 0.788 | 0.929 | 22.465 | 11.387 | 11.387 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 97 | PRO | 0 | 0.021 | -0.007 | 23.541 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 98 | LEU | 0 | 0.029 | -0.004 | 21.095 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 99 | LEU | 0 | 0.000 | -0.007 | 16.622 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 100 | ALA | 0 | -0.006 | 0.018 | 17.593 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 101 | ASN | 0 | -0.015 | -0.040 | 19.590 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 102 | ASP | -1 | -0.738 | -0.847 | 14.345 | -19.503 | -19.503 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 103 | LEU | 0 | -0.038 | -0.007 | 14.969 | -1.093 | -1.093 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 104 | MET | 0 | -0.045 | -0.010 | 15.839 | 1.496 | 1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 105 | LEU | 0 | -0.037 | 0.000 | 17.210 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 106 | ILE | 0 | 0.018 | 0.008 | 16.124 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 107 | LYS | 1 | 0.902 | 0.964 | 19.864 | 10.622 | 10.622 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 108 | LEU | 0 | -0.007 | -0.007 | 18.920 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 109 | ASP | -1 | -0.773 | -0.870 | 22.763 | -11.311 | -11.311 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 110 | GLU | -1 | -0.947 | -0.967 | 25.059 | -9.820 | -9.820 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 111 | SER | 0 | -0.082 | -0.045 | 24.434 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 112 | VAL | 0 | 0.009 | 0.009 | 20.387 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 113 | SER | 0 | -0.031 | -0.022 | 23.721 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 114 | GLU | -1 | -0.855 | -0.913 | 21.318 | -13.628 | -13.628 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 115 | SER | 0 | -0.002 | -0.007 | 21.417 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 116 | ASP | -1 | -0.900 | -0.955 | 21.262 | -12.545 | -12.545 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 117 | THR | 0 | -0.056 | -0.038 | 17.064 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 118 | ILE | 0 | -0.003 | 0.022 | 16.389 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 119 | ARG | 1 | 0.896 | 0.944 | 16.852 | 15.737 | 15.737 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 120 | SER | 0 | -0.023 | -0.023 | 16.398 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 121 | ILE | 0 | -0.048 | -0.018 | 13.152 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 122 | SER | 0 | -0.028 | -0.017 | 16.583 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 123 | ILE | 0 | 0.002 | -0.002 | 16.353 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 124 | ALA | 0 | -0.013 | -0.003 | 16.921 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 125 | SER | 0 | -0.013 | -0.003 | 18.623 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 126 | GLN | 0 | 0.003 | 0.003 | 20.683 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 227 | CYS | 0 | -0.078 | -0.022 | 16.842 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 128 | PRO | 0 | 0.049 | 0.026 | 15.742 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 129 | THR | 0 | -0.018 | -0.007 | 17.774 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 130 | ALA | 0 | 0.008 | -0.011 | 17.769 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 131 | GLY | 0 | -0.025 | -0.008 | 17.008 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 132 | ASN | 0 | -0.050 | -0.024 | 15.268 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 133 | SER | 0 | 0.048 | 0.027 | 13.241 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 199 | CYS | 0 | -0.040 | -0.034 | 9.362 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 135 | LEU | 0 | 0.011 | 0.008 | 6.207 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 136 | VAL | 0 | -0.014 | 0.006 | 2.218 | 1.143 | 1.465 | 1.675 | -0.393 | -1.604 | 0.003 |
120 | A | 137 | SER | 0 | 0.003 | -0.023 | 2.847 | -4.532 | -2.929 | 0.496 | -0.775 | -1.323 | -0.007 |
121 | A | 138 | GLY | 0 | -0.007 | -0.016 | 2.553 | 1.343 | 2.534 | 1.166 | -0.560 | -1.798 | -0.008 |
122 | A | 139 | TRP | 0 | 0.025 | 0.007 | 3.121 | -7.293 | -6.243 | 0.275 | -0.341 | -0.984 | -0.005 |
123 | A | 140 | GLY | 0 | 0.024 | 0.020 | 3.201 | 6.275 | 6.914 | 0.055 | -0.227 | -0.466 | -0.001 |
124 | A | 141 | LEU | 0 | -0.072 | -0.048 | 2.739 | -12.264 | -10.177 | 0.596 | -1.429 | -1.254 | -0.016 |
125 | A | 142 | LEU | 0 | 0.037 | 0.024 | 1.971 | -30.854 | -30.807 | 5.902 | -3.180 | -2.769 | -0.041 |
126 | A | 143 | ALA | 0 | 0.030 | 0.002 | 4.386 | 5.672 | 5.834 | -0.001 | -0.015 | -0.145 | 0.000 |
127 | A | 144 | ASN | 0 | -0.052 | -0.025 | 6.942 | 1.761 | 1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 145 | GLY | 0 | 0.007 | 0.002 | 7.551 | 3.434 | 3.434 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 146 | ARG | 1 | 0.908 | 0.959 | 8.329 | 26.145 | 26.145 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 147 | MET | 0 | 0.061 | 0.021 | 6.300 | -6.144 | -6.144 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 148 | PRO | 0 | -0.043 | 0.008 | 4.047 | 5.217 | 5.343 | -0.001 | -0.010 | -0.115 | 0.000 |
132 | A | 149 | THR | 0 | 0.058 | 0.022 | 7.126 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 150 | VAL | 0 | 0.010 | 0.014 | 8.430 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 151 | LEU | 0 | -0.026 | 0.011 | 5.212 | -5.368 | -5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 152 | GLN | 0 | -0.048 | -0.034 | 2.281 | -0.107 | 0.399 | 2.801 | -1.031 | -2.276 | -0.004 |
136 | A | 154 | VAL | 0 | 0.055 | 0.032 | 2.375 | -0.561 | 0.036 | 2.902 | -0.766 | -2.733 | -0.003 |
137 | A | 155 | ASN | 0 | 0.024 | 0.029 | 3.902 | 0.306 | 0.423 | 0.003 | 0.011 | -0.131 | 0.000 |
138 | A | 156 | VAL | 0 | 0.022 | 0.007 | 5.736 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | SER | 0 | -0.005 | -0.009 | 8.491 | 1.654 | 1.654 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | VAL | 0 | 0.013 | 0.011 | 12.176 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | VAL | 0 | -0.021 | -0.002 | 13.937 | 1.003 | 1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | SER | 0 | -0.003 | -0.011 | 16.578 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | GLU | -1 | -0.855 | -0.938 | 19.222 | -13.023 | -13.023 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | GLU | -1 | -0.908 | -0.953 | 20.785 | -11.654 | -11.654 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | VAL | 0 | -0.059 | -0.025 | 17.674 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 178 | CYS | 0 | 0.014 | 0.024 | 12.649 | -1.558 | -1.558 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | SER | 0 | 0.025 | -0.010 | 18.154 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | LYS | 1 | 0.979 | 1.000 | 21.363 | 12.939 | 12.939 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | LEU | 0 | -0.074 | -0.039 | 16.848 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | TYR | 0 | -0.029 | -0.050 | 12.523 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | ASP | -1 | -0.929 | -0.909 | 18.911 | -12.013 | -12.013 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | PRO | 0 | -0.023 | -0.028 | 22.120 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | LEU | 0 | -0.047 | -0.052 | 20.154 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | TYR | 0 | -0.022 | -0.004 | 17.868 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | HIS | 0 | 0.088 | 0.051 | 19.946 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | PRO | 0 | 0.065 | 0.021 | 20.021 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | SER | 0 | -0.043 | -0.025 | 19.387 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | MET | 0 | -0.031 | 0.020 | 15.921 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | PHE | 0 | -0.019 | -0.010 | 12.310 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 179 | ALA | 0 | 0.014 | 0.001 | 9.576 | 1.221 | 1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 180 | GLY | 0 | 0.041 | 0.025 | 9.132 | -2.296 | -2.296 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 181 | GLY | 0 | 0.022 | 0.010 | 9.945 | 1.916 | 1.916 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 182 | GLY | 0 | -0.002 | 0.009 | 11.028 | 1.669 | 1.669 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 183 | GLN | 0 | -0.013 | -0.031 | 12.165 | -0.978 | -0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 184 | ASP | -1 | -0.888 | -0.954 | 9.803 | -24.620 | -24.620 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 185 | GLN | 0 | -0.096 | -0.044 | 9.321 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 186 | LYS | 1 | 0.884 | 0.965 | 5.400 | 24.121 | 24.121 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 187 | ASP | -1 | -0.826 | -0.914 | 4.083 | -32.275 | -32.039 | -0.001 | -0.040 | -0.195 | 0.000 |
169 | A | 188 | SER | 0 | -0.037 | 0.004 | 2.264 | -15.093 | -11.896 | 2.047 | -2.604 | -2.640 | -0.018 |
170 | A | 214 | CYS | 0 | 0.049 | 0.009 | 3.158 | 11.700 | 12.094 | 0.028 | 0.286 | -0.708 | -0.002 |
171 | A | 190 | ASN | 0 | 0.035 | -0.018 | 4.446 | 0.127 | 0.282 | -0.001 | -0.004 | -0.149 | 0.000 |
172 | A | 191 | GLY | 0 | 0.066 | 0.036 | 5.422 | -5.127 | -5.127 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 192 | ASP | -1 | -0.762 | -0.875 | 1.823 | -123.481 | -121.256 | 12.730 | -7.726 | -7.228 | -0.100 |
174 | A | 193 | SER | 0 | 0.004 | -0.028 | 5.025 | 3.154 | 3.216 | -0.001 | -0.006 | -0.055 | 0.000 |
175 | A | 194 | GLY | 0 | -0.017 | -0.008 | 8.148 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 195 | GLY | 0 | 0.018 | 0.020 | 5.846 | 1.978 | 1.978 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 196 | PRO | 0 | -0.007 | 0.002 | 5.820 | 1.529 | 1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 197 | LEU | 0 | -0.001 | 0.003 | 5.894 | -2.916 | -2.916 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 198 | ILE | 0 | 0.000 | 0.002 | 8.104 | 2.545 | 2.545 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | ASN | 0 | -0.029 | -0.029 | 12.965 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | GLY | 0 | 0.010 | 0.004 | 14.128 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | TYR | 0 | -0.001 | 0.016 | 15.176 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | LEU | 0 | 0.021 | 0.016 | 11.072 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | GLN | 0 | -0.045 | -0.031 | 12.314 | 1.184 | 1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | GLY | 0 | 0.004 | -0.025 | 11.381 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | LEU | 0 | -0.026 | 0.008 | 9.157 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | VAL | 0 | -0.003 | 0.011 | 4.284 | 1.274 | 1.368 | -0.001 | -0.008 | -0.085 | 0.000 |
188 | A | 208 | SER | 0 | -0.055 | -0.027 | 7.675 | 1.333 | 1.333 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | PHE | 0 | 0.039 | -0.003 | 10.763 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | GLY | 0 | 0.069 | 0.024 | 10.580 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | LYS | 1 | 0.859 | 0.944 | 11.600 | 18.502 | 18.502 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | ALA | 0 | 0.009 | 0.038 | 11.336 | -2.150 | -2.150 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | PRO | 0 | -0.051 | -0.043 | 10.668 | 1.847 | 1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 215 | GLY | 0 | 0.018 | 0.013 | 7.915 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 216 | GLN | 0 | -0.065 | -0.028 | 8.403 | 3.877 | 3.877 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 217 | VAL | 0 | 0.019 | 0.001 | 12.156 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 218 | GLY | 0 | -0.030 | -0.009 | 14.148 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 219 | VAL | 0 | -0.071 | -0.039 | 12.644 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 220 | PRO | 0 | -0.022 | 0.006 | 11.100 | -1.588 | -1.588 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 221 | GLY | 0 | 0.087 | 0.065 | 8.438 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 222 | VAL | 0 | -0.013 | -0.028 | 9.516 | 1.963 | 1.963 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 223 | TYR | 0 | 0.021 | 0.004 | 6.020 | -2.827 | -2.827 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 224 | THR | 0 | 0.000 | -0.022 | 11.287 | 1.363 | 1.363 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 225 | ASN | 0 | -0.008 | -0.026 | 13.704 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 226 | LEU | 0 | 0.066 | 0.023 | 13.168 | 1.130 | 1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 228 | LYS | 1 | 0.899 | 0.954 | 19.709 | 13.119 | 13.119 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 229 | PHE | 0 | -0.038 | -0.026 | 18.489 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 230 | THR | 0 | 0.054 | 0.033 | 20.551 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 231 | GLU | -1 | -0.873 | -0.936 | 22.385 | -10.779 | -10.779 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 232 | TRP | 0 | -0.053 | -0.028 | 20.365 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 233 | ILE | 0 | 0.019 | 0.001 | 18.467 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 234 | GLU | -1 | -0.801 | -0.893 | 22.655 | -11.964 | -11.964 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 235 | LYS | 1 | 0.903 | 0.963 | 25.306 | 10.648 | 10.648 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 236 | THR | 0 | -0.064 | -0.047 | 24.369 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 237 | VAL | 0 | -0.045 | -0.019 | 23.056 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 238 | GLN | 0 | -0.098 | -0.054 | 25.914 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 239 | ALA | -1 | -0.975 | -0.953 | 29.208 | -9.078 | -9.078 | 0.000 | 0.000 | 0.000 | 0.000 |