![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZR69
Calculation Name: 2VXQ-H-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2VXQ
Chain ID: H
UniProt ID: P01857
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2160749.39841 |
---|---|
FMO2-HF: Nuclear repulsion | 2080491.251476 |
FMO2-HF: Total energy | -80258.146934 |
FMO2-MP2: Total energy | -80493.805135 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027802/ligand_interaction/ligand_F027802.png)
Ligand Interaction
![ligand interaction](./Kdata/F027802/ligand_interaction/ligand_interaction_F027802.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(H:1:VAL)
Summations of interaction energy for
fragment #1(H:1:VAL)
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. |
-9.913 | -2.683 | 10.372 | -6 | -11.602 | -0.044 |
Interaction energy analysis for fragmet #1(H:1:VAL)
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 | H | 3 | LEU | 0 | -0.001 | 0.004 | 3.409 | -1.178 | 1.015 | 0.014 | -0.834 | -1.372 | 0.001 |
4 | H | 4 | LEU | 0 | 0.033 | 0.016 | 5.288 | 0.128 | 0.137 | -0.001 | -0.001 | -0.006 | 0.000 |
5 | H | 5 | GLU | -1 | -0.769 | -0.884 | 9.024 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | SER | 0 | -0.043 | -0.014 | 11.973 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | GLY | 0 | 0.042 | 0.004 | 15.030 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | PRO | 0 | -0.041 | -0.025 | 18.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | 0.102 | 0.061 | 21.208 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | LEU | 0 | -0.065 | -0.030 | 22.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | VAL | 0 | 0.042 | 0.026 | 23.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | LYS | 1 | 0.943 | 0.999 | 27.013 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | PRO | 0 | 0.071 | 0.023 | 29.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | ALA | 0 | -0.033 | -0.019 | 31.340 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLN | 0 | -0.045 | -0.014 | 28.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | THR | 0 | -0.036 | -0.036 | 23.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | LEU | 0 | -0.033 | 0.011 | 19.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | SER | 0 | -0.014 | -0.028 | 20.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | LEU | 0 | 0.001 | 0.017 | 15.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | SER | 0 | 0.004 | -0.002 | 13.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | CYS | 0 | -0.074 | -0.018 | 8.040 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | ALA | 0 | 0.014 | 0.016 | 8.434 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | VAL | 0 | 0.018 | 0.007 | 2.559 | -0.598 | -0.283 | 0.592 | -0.162 | -0.745 | 0.000 |
24 | H | 24 | SER | 0 | -0.008 | 0.007 | 3.656 | 0.157 | 0.535 | 0.002 | -0.141 | -0.239 | 0.000 |
25 | H | 25 | GLY | 0 | 0.047 | 0.005 | 2.288 | -3.689 | -2.120 | 4.520 | -3.249 | -2.839 | -0.030 |
26 | H | 26 | GLY | 0 | 0.020 | 0.007 | 2.302 | -1.939 | -0.933 | 2.532 | -1.268 | -2.271 | -0.006 |
27 | H | 27 | SER | 0 | -0.017 | 0.013 | 3.094 | 0.605 | -0.064 | 0.031 | 0.810 | -0.173 | 0.000 |
28 | H | 28 | ILE | 0 | 0.045 | 0.017 | 6.503 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | ARG | 1 | 0.945 | 0.974 | 7.832 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.055 | -0.038 | 7.638 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | GLY | 0 | -0.039 | -0.004 | 9.602 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | GLY | 0 | 0.004 | -0.010 | 8.465 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TYR | 0 | -0.002 | -0.009 | 5.351 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | TYR | 0 | -0.045 | -0.019 | 8.670 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TRP | 0 | 0.011 | 0.002 | 3.463 | -0.444 | -0.089 | 0.012 | -0.072 | -0.296 | 0.000 |
36 | H | 36 | SER | 0 | 0.026 | -0.004 | 9.301 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | TRP | 0 | 0.014 | 0.004 | 10.925 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ILE | 0 | 0.009 | 0.002 | 13.294 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | ARG | 1 | 0.805 | 0.877 | 15.529 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | GLN | 0 | -0.003 | 0.002 | 18.197 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | HIS | 0 | -0.022 | -0.003 | 20.811 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | PRO | 0 | 0.047 | 0.004 | 24.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | GLY | 0 | 0.012 | 0.023 | 26.213 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | LYS | 1 | 0.868 | 0.938 | 25.391 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | GLY | 0 | 0.063 | 0.034 | 23.489 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | LEU | 0 | 0.001 | 0.000 | 16.671 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | GLU | -1 | -0.846 | -0.908 | 19.927 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | TRP | 0 | 0.039 | 0.014 | 13.435 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | ILE | 0 | -0.026 | 0.000 | 16.823 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | GLY | 0 | 0.027 | -0.011 | 16.636 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | TYR | 0 | -0.012 | -0.007 | 12.792 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | ILE | 0 | -0.023 | 0.001 | 12.291 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | TYR | 0 | 0.036 | 0.007 | 11.818 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | HIS | 0 | 0.015 | 0.009 | 10.804 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | SER | 0 | -0.024 | -0.003 | 12.778 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | 0.022 | 0.009 | 15.871 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | ASN | 0 | -0.032 | -0.009 | 17.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | 0.015 | 0.014 | 16.510 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | -0.019 | 0.003 | 16.662 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.071 | 0.022 | 18.215 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | ASN | 0 | 0.041 | 0.016 | 20.760 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | PRO | 0 | 0.019 | 0.000 | 22.504 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | -0.005 | -0.007 | 26.090 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | LEU | 0 | -0.001 | -0.007 | 22.140 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.918 | 0.961 | 23.946 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | SER | 0 | -0.007 | 0.001 | 24.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.790 | 0.874 | 26.254 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | ILE | 0 | -0.044 | 0.011 | 18.738 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ALA | 0 | 0.013 | 0.007 | 21.383 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | MET | 0 | -0.045 | 0.004 | 13.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.008 | -0.007 | 16.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | VAL | 0 | 0.021 | -0.001 | 11.537 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.800 | -0.885 | 12.591 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | THR | 0 | 0.024 | -0.016 | 11.548 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | SER | 0 | -0.066 | -0.035 | 12.029 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | GLU | -1 | -0.846 | -0.916 | 12.736 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | -0.078 | -0.029 | 5.557 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LYS | 1 | 0.854 | 0.921 | 7.838 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | PHE | 0 | -0.010 | -0.005 | 6.952 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | SER | 0 | 0.016 | -0.016 | 11.542 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | -0.033 | 0.001 | 14.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | ARG | 1 | 0.921 | 0.952 | 17.220 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | LEU | 0 | 0.024 | 0.014 | 20.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.015 | -0.002 | 23.101 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | 0.026 | 0.005 | 26.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | VAL | 0 | -0.029 | 0.011 | 25.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | THR | 0 | 0.030 | 0.010 | 28.338 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | ALA | 0 | 0.055 | 0.013 | 28.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | ALA | 0 | 0.013 | 0.006 | 28.845 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.743 | -0.831 | 24.514 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | 0.007 | 0.023 | 23.841 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.021 | -0.015 | 21.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | 0.013 | 0.025 | 16.865 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.029 | -0.048 | 16.090 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.055 | 0.018 | 12.109 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.031 | 0.002 | 7.443 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ARG | 1 | 0.791 | 0.876 | 2.664 | -0.630 | 0.759 | 0.880 | -0.497 | -1.772 | -0.004 |
98 | H | 99 | LEU | 0 | 0.002 | 0.002 | 6.508 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ASP | -1 | -0.788 | -0.872 | 8.536 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | -0.010 | -0.006 | 9.706 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TYR | 0 | -0.079 | -0.041 | 12.859 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | THR | 0 | -0.077 | -0.059 | 10.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | LEU | 0 | -0.012 | -0.010 | 9.906 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | ASP | -1 | -0.747 | -0.832 | 5.919 | -1.121 | -1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ILE | 0 | -0.033 | -0.003 | 2.391 | -1.212 | -0.527 | 1.790 | -0.586 | -1.889 | -0.005 |
106 | H | 107 | TRP | 0 | -0.022 | -0.033 | 5.908 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 108 | GLY | 0 | 0.011 | 0.009 | 7.246 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLN | 0 | -0.065 | -0.044 | 8.436 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLY | 0 | 0.004 | 0.012 | 11.973 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | THR | 0 | -0.050 | -0.028 | 14.132 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | LEU | 0 | -0.009 | 0.000 | 16.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | VAL | 0 | -0.010 | -0.004 | 19.674 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | THR | 0 | 0.010 | -0.001 | 22.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | VAL | 0 | -0.023 | -0.032 | 26.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | SER | 0 | -0.081 | -0.060 | 28.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | -0.024 | -0.047 | 30.787 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.026 | 0.030 | 32.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | THR | 0 | -0.018 | 0.001 | 29.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | LYS | 1 | 0.844 | 0.915 | 32.169 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | GLY | 0 | 0.075 | 0.050 | 32.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | PRO | 0 | -0.046 | -0.010 | 31.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | SER | 0 | -0.019 | -0.002 | 34.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | VAL | 0 | 0.001 | -0.005 | 34.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | PHE | 0 | -0.014 | -0.020 | 37.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | PRO | 0 | 0.033 | 0.021 | 39.607 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | LEU | 0 | -0.047 | -0.013 | 38.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | ALA | 0 | 0.036 | 0.006 | 42.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | PRO | 0 | -0.002 | -0.012 | 43.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | SER | 0 | -0.011 | 0.019 | 44.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | SER | 0 | 0.058 | 0.012 | 45.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | LYS | 1 | 0.967 | 0.960 | 47.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | -0.090 | -0.042 | 48.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | THR | 0 | 0.014 | 0.016 | 44.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.035 | -0.014 | 44.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | GLY | 0 | 0.031 | 0.045 | 47.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | GLY | 0 | 0.038 | 0.057 | 45.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | THR | 0 | -0.093 | -0.054 | 41.680 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | ALA | 0 | 0.021 | 0.014 | 42.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | ALA | 0 | 0.010 | 0.022 | 40.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | LEU | 0 | 0.017 | 0.018 | 37.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | GLY | 0 | 0.059 | 0.003 | 37.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | CYS | 0 | -0.087 | -0.006 | 33.122 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | LEU | 0 | 0.026 | 0.026 | 36.128 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | VAL | 0 | -0.014 | -0.013 | 31.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LYS | 1 | 0.863 | 0.900 | 35.054 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | ASP | -1 | -0.790 | -0.871 | 36.702 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | TYR | 0 | -0.014 | -0.030 | 29.323 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | PHE | 0 | 0.041 | 0.026 | 31.226 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | PRO | 0 | 0.005 | 0.014 | 26.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | GLU | -1 | -0.762 | -0.862 | 25.742 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | -0.016 | -0.010 | 21.899 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | VAL | 0 | -0.009 | -0.017 | 25.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | THR | 0 | -0.027 | -0.011 | 22.425 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | -0.017 | -0.023 | 25.761 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | SER | 0 | -0.019 | -0.007 | 26.454 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | TRP | 0 | 0.025 | 0.015 | 28.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | ASN | 0 | -0.008 | -0.015 | 30.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | SER | 0 | 0.005 | -0.009 | 28.483 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | GLY | 0 | -0.003 | 0.003 | 25.879 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | ALA | 0 | -0.021 | -0.001 | 26.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | LEU | 0 | -0.048 | -0.013 | 28.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | THR | 0 | 0.028 | 0.001 | 25.385 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | SER | 0 | 0.015 | -0.002 | 28.623 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | GLY | 0 | 0.032 | 0.008 | 30.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | VAL | 0 | -0.041 | -0.012 | 29.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | HIS | 0 | -0.004 | 0.007 | 30.569 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | THR | 0 | 0.022 | 0.009 | 28.505 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | PHE | 0 | -0.039 | -0.005 | 29.683 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | PRO | 0 | 0.034 | 0.005 | 29.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | ALA | 0 | -0.002 | 0.013 | 29.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | VAL | 0 | -0.011 | -0.003 | 31.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | LEU | 0 | -0.049 | -0.019 | 33.463 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | GLN | 0 | -0.032 | -0.039 | 35.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | SER | 0 | 0.035 | 0.007 | 38.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | SER | 0 | -0.008 | -0.005 | 40.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | GLY | 0 | 0.014 | 0.011 | 37.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | LEU | 0 | -0.057 | -0.015 | 35.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | TYR | 0 | 0.017 | 0.011 | 29.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | SER | 0 | -0.022 | -0.014 | 34.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | LEU | 0 | 0.045 | 0.040 | 29.580 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | 0.028 | 0.010 | 34.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | SER | 0 | -0.025 | -0.013 | 31.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | VAL | 0 | 0.023 | -0.008 | 33.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | VAL | 0 | 0.019 | 0.015 | 34.043 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | THR | 0 | -0.016 | 0.002 | 35.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | -0.001 | 0.000 | 37.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | PRO | 0 | 0.058 | 0.022 | 38.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 189 | SER | 0 | 0.029 | -0.001 | 42.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 190 | SER | 0 | -0.026 | -0.019 | 44.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 191 | SER | 0 | -0.034 | -0.018 | 41.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 192 | LEU | 0 | -0.004 | -0.003 | 42.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 193 | GLY | 0 | -0.012 | 0.008 | 44.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 194 | THR | 0 | -0.002 | -0.005 | 43.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 195 | GLN | 0 | -0.053 | -0.017 | 36.921 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 196 | THR | 0 | 0.025 | 0.019 | 38.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 197 | TYR | 0 | 0.030 | 0.002 | 36.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 198 | ILE | 0 | 0.038 | 0.014 | 34.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 200 | ASN | 0 | 0.032 | -0.002 | 29.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 201 | VAL | 0 | 0.014 | 0.008 | 29.605 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 202 | ASN | 0 | -0.053 | -0.034 | 25.080 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 203 | HIS | 0 | 0.049 | -0.002 | 27.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 204 | LYS | 1 | 0.932 | 0.954 | 21.127 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 205 | PRO | 0 | 0.007 | 0.015 | 24.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 206 | SER | 0 | 0.021 | -0.012 | 26.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | ASN | 0 | -0.029 | -0.005 | 27.826 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | THR | 0 | 0.015 | 0.036 | 28.766 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | LYS | 1 | 0.932 | 0.959 | 26.646 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | VAL | 0 | -0.008 | -0.001 | 31.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | ASP | -1 | -0.810 | -0.874 | 32.463 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | LYS | 1 | 0.871 | 0.928 | 34.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | ARG | 1 | 0.859 | 0.921 | 37.557 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | VAL | 0 | -0.039 | -0.024 | 38.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | GLU | -1 | -0.852 | -0.916 | 41.254 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | PRO | 0 | 0.011 | 0.007 | 44.565 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |