![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4914N
Calculation Name: 3QKA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3QKA
Chain ID: A
UniProt ID: B2HSK3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2614985.254167 |
---|---|
FMO2-HF: Nuclear repulsion | 2528533.79667 |
FMO2-HF: Total energy | -86451.457497 |
FMO2-MP2: Total energy | -86700.51135 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030147/ligand_interaction/ligand_F030147.png)
Ligand Interaction
![ligand interaction](./Kdata/F030147/ligand_interaction/ligand_interaction_F030147.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:ASP)
Summations of interaction energy for
fragment #1(A:3:ASP)
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. |
-39.752 | -33.757 | 6.392 | -5.87 | -6.518 | 0.063 |
Interaction energy analysis for fragmet #1(A:3:ASP)
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 | VAL | 0 | -0.046 | -0.038 | 1.950 | -33.315 | -29.795 | 6.215 | -5.007 | -4.728 | 0.063 |
4 | A | 6 | GLN | 0 | 0.012 | 0.026 | 3.116 | 1.664 | 3.164 | 0.174 | -0.588 | -1.085 | 0.000 |
5 | A | 7 | VAL | 0 | 0.015 | -0.008 | 4.269 | -4.516 | -4.350 | 0.000 | -0.019 | -0.147 | 0.000 |
6 | A | 8 | GLU | -1 | -0.814 | -0.868 | 7.543 | 24.020 | 24.020 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.802 | 0.869 | 10.505 | -19.881 | -19.881 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | 0.001 | 0.009 | 14.100 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLY | 0 | 0.055 | 0.026 | 17.609 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PRO | 0 | 0.027 | 0.024 | 18.728 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.022 | 0.022 | 16.838 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.012 | -0.014 | 12.722 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.039 | -0.050 | 11.825 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | VAL | 0 | 0.002 | 0.008 | 8.325 | 2.507 | 2.507 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | 0.007 | -0.007 | 7.201 | -2.948 | -2.948 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ILE | 0 | -0.017 | -0.011 | 6.603 | 6.028 | 6.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASN | 0 | -0.022 | -0.011 | 3.238 | -9.806 | -9.199 | 0.004 | -0.232 | -0.380 | 0.000 |
18 | A | 20 | ARG | 1 | 0.794 | 0.866 | 6.184 | -26.289 | -26.289 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PRO | 0 | 0.080 | 0.052 | 8.201 | -2.801 | -2.801 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLN | 0 | 0.027 | 0.013 | 7.883 | -2.499 | -2.499 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.045 | -0.025 | 12.173 | -1.543 | -1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.924 | 0.955 | 13.891 | -16.803 | -16.803 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | 0.011 | -0.012 | 10.781 | 1.203 | 1.203 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ALA | 0 | 0.036 | 0.025 | 12.644 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | VAL | 0 | -0.015 | 0.001 | 10.197 | 2.474 | 2.474 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASN | 0 | 0.055 | 0.043 | 9.438 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLY | 0 | 0.049 | 0.030 | 10.652 | 1.547 | 1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | PRO | 0 | -0.001 | -0.005 | 7.832 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | THR | 0 | 0.003 | -0.010 | 6.180 | 4.965 | 4.965 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ALA | 0 | 0.021 | 0.017 | 7.262 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | -0.005 | -0.008 | 9.030 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ALA | 0 | 0.037 | 0.034 | 4.279 | -1.779 | -1.577 | -0.001 | -0.024 | -0.178 | 0.000 |
33 | A | 35 | LEU | 0 | 0.008 | 0.002 | 6.370 | -1.627 | -1.627 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | TYR | 0 | -0.022 | -0.021 | 8.641 | -2.827 | -2.827 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.025 | -0.026 | 8.205 | -2.642 | -2.642 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ALA | 0 | 0.034 | 0.021 | 7.370 | -2.053 | -2.053 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PHE | 0 | 0.023 | -0.006 | 9.389 | -2.369 | -2.369 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | 0.005 | 0.004 | 12.847 | -1.949 | -1.949 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLU | -1 | -0.932 | -0.959 | 10.057 | 28.011 | 28.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PHE | 0 | -0.010 | 0.001 | 13.244 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASP | -1 | -0.773 | -0.879 | 15.009 | 14.445 | 14.445 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.834 | 0.907 | 13.209 | -22.531 | -22.531 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ASP | -1 | -0.801 | -0.843 | 16.174 | 17.217 | 17.217 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.885 | -0.957 | 18.238 | 13.207 | 13.207 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | -0.114 | -0.066 | 19.281 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ALA | 0 | -0.043 | -0.013 | 17.268 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | -0.042 | -0.033 | 19.339 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | -0.022 | -0.012 | 20.317 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ALA | 0 | 0.003 | 0.007 | 15.315 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | VAL | 0 | -0.010 | -0.004 | 15.258 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | -0.013 | 0.003 | 11.591 | 1.718 | 1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | CYS | 0 | -0.044 | -0.016 | 12.085 | -1.668 | -1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLY | 0 | 0.067 | 0.037 | 10.663 | 2.295 | 2.295 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASN | 0 | 0.005 | -0.010 | 7.097 | -3.974 | -3.974 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLY | 0 | -0.045 | -0.026 | 10.944 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | 0.004 | 0.012 | 13.328 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | -0.006 | -0.008 | 15.206 | -1.496 | -1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PHE | 0 | -0.024 | 0.015 | 14.544 | 1.600 | 1.600 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | CYS | 0 | -0.048 | -0.008 | 13.537 | 1.419 | 1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.035 | 0.017 | 15.460 | -1.327 | -1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLY | 0 | -0.001 | -0.013 | 16.148 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ALA | 0 | 0.054 | 0.013 | 15.397 | 1.329 | 1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ASP | -1 | -0.770 | -0.869 | 13.790 | 20.527 | 20.527 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LEU | 0 | 0.017 | 0.001 | 16.044 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.803 | 0.896 | 17.401 | -15.747 | -15.747 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ALA | 0 | 0.054 | 0.048 | 14.562 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PHE | 0 | -0.034 | -0.013 | 16.596 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.010 | 0.014 | 19.910 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.054 | -0.030 | 16.401 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | 0.028 | 0.008 | 15.720 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLU | -1 | -0.898 | -0.960 | 11.740 | 22.964 | 22.964 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.017 | -0.006 | 13.436 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASN | 0 | -0.069 | -0.073 | 13.999 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ALA | 0 | 0.025 | 0.021 | 15.415 | -1.175 | -1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | VAL | 0 | -0.002 | -0.007 | 17.349 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | HIS | 0 | 0.065 | 0.046 | 19.122 | -1.345 | -1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ARG | 1 | 0.962 | 0.972 | 22.308 | -10.966 | -10.966 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | THR | 0 | -0.017 | -0.007 | 23.385 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLY | 0 | 0.054 | 0.024 | 19.609 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PRO | 0 | 0.036 | 0.011 | 14.754 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | -0.012 | 0.014 | 16.660 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | PRO | 0 | 0.003 | 0.000 | 15.687 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | MET | 0 | -0.061 | -0.016 | 14.006 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLY | 0 | 0.058 | 0.024 | 12.301 | 1.938 | 1.938 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | -0.018 | -0.015 | 11.958 | -1.336 | -1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | SER | 0 | -0.046 | -0.039 | 14.705 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ARG | 1 | 0.828 | 0.907 | 17.753 | -16.288 | -16.288 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | MET | 0 | -0.060 | -0.002 | 15.601 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | MET | 0 | -0.014 | 0.005 | 19.600 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LEU | 0 | 0.006 | 0.006 | 16.399 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | SER | 0 | -0.014 | -0.024 | 20.704 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LYS | 1 | 0.790 | 0.917 | 19.188 | -16.838 | -16.838 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PRO | 0 | -0.008 | -0.010 | 20.662 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | VAL | 0 | -0.008 | -0.003 | 16.130 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ILE | 0 | -0.024 | -0.012 | 18.559 | -0.850 | -0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ALA | 0 | 0.015 | -0.005 | 17.688 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | 0.024 | 0.015 | 16.585 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | VAL | 0 | -0.061 | -0.036 | 17.423 | 0.839 | 0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | SER | 0 | 0.083 | 0.050 | 16.714 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLY | 0 | 0.018 | 0.005 | 19.016 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | TYR | 0 | -0.009 | -0.007 | 19.400 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.036 | 0.023 | 18.680 | 1.097 | 1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.023 | -0.005 | 19.711 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ALA | 0 | -0.017 | -0.012 | 19.943 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLY | 0 | 0.052 | 0.011 | 18.489 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | GLY | 0 | 0.035 | 0.005 | 16.853 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | LEU | 0 | 0.006 | 0.014 | 17.785 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLU | -1 | -0.767 | -0.895 | 19.887 | 13.806 | 13.806 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | 0.007 | 0.002 | 13.528 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ALA | 0 | 0.015 | 0.009 | 17.728 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LEU | 0 | -0.053 | -0.030 | 19.833 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | TRP | 0 | -0.069 | -0.044 | 15.128 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | CYS | 0 | -0.023 | 0.015 | 17.918 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.704 | -0.813 | 20.259 | 13.159 | 13.159 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | -0.035 | -0.010 | 22.527 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ARG | 1 | 0.751 | 0.859 | 21.966 | -12.217 | -12.217 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | VAL | 0 | -0.004 | -0.001 | 21.815 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | 0.013 | 0.004 | 21.869 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLU | -1 | -0.754 | -0.881 | 20.638 | 14.174 | 14.174 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | GLN | 0 | -0.038 | -0.025 | 24.265 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ASP | -1 | -0.827 | -0.889 | 26.234 | 10.503 | 10.503 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.078 | -0.024 | 22.763 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | VAL | 0 | -0.061 | -0.041 | 23.668 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.053 | 0.023 | 22.981 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLY | 0 | 0.072 | 0.018 | 24.531 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | -0.019 | 0.000 | 24.574 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | PHE | 0 | 0.056 | 0.012 | 24.017 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | CYS | 0 | -0.016 | 0.005 | 23.597 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ARG | 1 | 0.890 | 0.950 | 25.512 | -10.459 | -10.459 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.928 | 0.951 | 28.677 | -11.218 | -11.218 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | TRP | 0 | -0.063 | -0.032 | 21.120 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.030 | 0.035 | 27.520 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | VAL | 0 | -0.037 | -0.012 | 22.717 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | -0.011 | -0.006 | 25.659 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LEU | 0 | -0.034 | -0.014 | 23.891 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ILE | 0 | -0.051 | -0.032 | 21.417 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.767 | -0.850 | 17.924 | 17.794 | 17.794 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLY | 0 | 0.045 | 0.019 | 20.941 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | GLY | 0 | -0.019 | -0.019 | 23.898 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | THR | 0 | -0.008 | -0.019 | 25.252 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | VAL | 0 | -0.010 | 0.004 | 26.968 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.868 | 0.927 | 21.498 | -14.465 | -14.465 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | 0.030 | 0.022 | 27.462 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PRO | 0 | -0.025 | -0.033 | 29.047 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ARG | 1 | 0.853 | 0.953 | 29.627 | -10.556 | -10.556 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | -0.011 | 0.010 | 25.897 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ILE | 0 | -0.003 | 0.007 | 30.214 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLY | 0 | 0.035 | 0.028 | 32.918 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | HIS | 0 | 0.027 | -0.015 | 35.155 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | SER | 0 | -0.025 | -0.005 | 36.265 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ARG | 1 | 1.007 | 1.008 | 34.465 | -8.715 | -8.715 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.037 | 0.024 | 31.889 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | MET | 0 | 0.004 | -0.002 | 32.507 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ASP | -1 | -0.810 | -0.870 | 35.086 | 9.032 | 9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | MET | 0 | 0.019 | 0.039 | 27.740 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.013 | -0.011 | 29.462 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | -0.022 | -0.005 | 31.425 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | -0.008 | -0.026 | 33.877 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLY | 0 | -0.033 | -0.024 | 29.825 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ARG | 1 | 0.674 | 0.792 | 29.188 | -8.921 | -8.921 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ALA | 0 | -0.002 | -0.004 | 28.450 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | VAL | 0 | 0.005 | -0.006 | 28.439 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLN | 0 | -0.006 | -0.002 | 28.093 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | 0.044 | 0.023 | 26.755 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.830 | -0.915 | 28.502 | 9.469 | 9.469 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLU | -1 | -0.803 | -0.872 | 32.270 | 9.213 | 9.213 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ALA | 0 | 0.003 | -0.020 | 28.224 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LEU | 0 | -0.007 | 0.010 | 30.339 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.012 | 0.004 | 31.788 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ILE | 0 | -0.102 | -0.066 | 30.945 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.019 | 0.017 | 32.081 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | LEU | 0 | -0.033 | -0.006 | 25.734 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ALA | 0 | -0.012 | -0.012 | 26.616 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASN | 0 | 0.018 | 0.003 | 26.746 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ARG | 1 | 0.921 | 0.948 | 26.317 | -10.923 | -10.923 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | VAL | 0 | 0.011 | 0.016 | 26.752 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | VAL | 0 | -0.008 | 0.013 | 23.772 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | PRO | 0 | 0.035 | 0.001 | 26.464 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ASN | 0 | -0.033 | -0.047 | 23.538 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | -0.023 | -0.005 | 20.059 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | GLN | 0 | -0.011 | -0.011 | 20.916 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ALA | 0 | 0.009 | 0.005 | 19.821 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ARG | 1 | 0.693 | 0.792 | 11.577 | -21.097 | -21.097 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | GLN | 0 | 0.053 | 0.018 | 17.588 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ALA | 0 | 0.066 | 0.035 | 19.986 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ALA | 0 | -0.018 | -0.007 | 18.843 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | GLU | -1 | -0.765 | -0.841 | 15.277 | 18.777 | 18.777 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLU | -1 | -0.954 | -0.976 | 19.519 | 12.025 | 12.025 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LEU | 0 | -0.036 | -0.014 | 23.222 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | 0.028 | -0.001 | 20.160 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ALA | 0 | 0.006 | -0.003 | 22.055 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLN | 0 | -0.054 | -0.028 | 23.582 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | LEU | 0 | -0.010 | -0.014 | 24.471 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.023 | -0.015 | 23.083 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ALA | 0 | -0.032 | -0.004 | 25.231 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LEU | 0 | -0.032 | 0.002 | 28.516 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | PRO | 0 | 0.010 | -0.022 | 29.794 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | GLN | 0 | 0.063 | 0.043 | 25.739 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLN | 0 | 0.019 | -0.014 | 28.030 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | CYS | 0 | -0.013 | 0.012 | 30.810 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | 0.039 | 0.034 | 26.554 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.905 | 0.936 | 24.394 | -12.677 | -12.677 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | SER | 0 | -0.021 | -0.011 | 28.120 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | ASP | -1 | -0.883 | -0.942 | 31.263 | 9.374 | 9.374 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ARG | 1 | 0.751 | 0.847 | 22.041 | -13.627 | -13.627 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | LEU | 0 | -0.020 | -0.014 | 25.790 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | SER | 0 | -0.024 | -0.027 | 29.301 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ALA | 0 | 0.021 | 0.004 | 30.917 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | LEU | 0 | -0.050 | -0.025 | 25.370 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLN | 0 | -0.021 | -0.025 | 28.932 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLN | 0 | -0.014 | -0.007 | 31.455 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | TRP | 0 | 0.007 | 0.007 | 31.027 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLY | 0 | -0.041 | -0.040 | 33.216 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | LEU | 0 | -0.041 | 0.003 | 35.248 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | PRO | 0 | -0.006 | -0.003 | 38.135 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLU | -1 | -0.887 | -0.957 | 41.222 | 7.238 | 7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | SER | 0 | 0.006 | 0.001 | 42.299 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ALA | 0 | 0.017 | 0.005 | 39.969 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ALA | 0 | -0.016 | -0.004 | 37.831 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | LEU | 0 | 0.043 | 0.013 | 38.490 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | ASP | -1 | -0.963 | -0.966 | 41.140 | 7.788 | 7.788 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | LEU | 0 | -0.023 | -0.015 | 33.555 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | GLU | -1 | -0.871 | -0.907 | 36.198 | 8.772 | 8.772 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | PHE | 0 | 0.011 | 0.010 | 37.510 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ALA | 0 | -0.008 | -0.009 | 37.032 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | SER | 0 | 0.004 | -0.021 | 35.297 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | ILE | 0 | -0.028 | 0.003 | 36.307 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | SER | 0 | -0.005 | -0.015 | 38.805 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | ARG | 1 | 0.895 | 0.958 | 31.233 | -9.706 | -9.706 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | VAL | 0 | -0.003 | -0.017 | 34.225 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ALA | 0 | -0.040 | -0.015 | 35.770 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ALA | 0 | -0.059 | -0.015 | 35.559 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | GLU | -1 | -0.944 | -0.942 | 30.561 | 10.793 | 10.793 | 0.000 | 0.000 | 0.000 | 0.000 |