![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39G4L
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 | 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 | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2161106.497484 |
---|---|
FMO2-HF: Nuclear repulsion | 2080855.773424 |
FMO2-HF: Total energy | -80250.72406 |
FMO2-MP2: Total energy | -80486.435031 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027803/ligand_interaction/ligand_F027803.png)
Ligand Interaction
![ligand interaction](./Kdata/F027803/ligand_interaction/ligand_interaction_F027803.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. |
-9.91 | -3.318 | 11.996 | -6.071 | -12.518 | -0.043 |
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 | -0.007 | -0.006 | 3.430 | -1.258 | 0.988 | 0.043 | -0.815 | -1.474 | 0.001 |
4 | H | 4 | LEU | 0 | 0.039 | 0.026 | 5.290 | 0.140 | 0.145 | -0.001 | -0.001 | -0.003 | 0.000 |
5 | H | 5 | GLU | -1 | -0.774 | -0.893 | 9.039 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | SER | 0 | -0.053 | -0.016 | 11.999 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | GLY | 0 | 0.045 | 0.003 | 14.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | PRO | 0 | -0.044 | -0.026 | 18.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | 0.109 | 0.065 | 21.239 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | LEU | 0 | -0.053 | -0.007 | 22.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | VAL | 0 | 0.028 | 0.018 | 24.001 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | LYS | 1 | 0.960 | 0.995 | 27.053 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | PRO | 0 | 0.078 | 0.023 | 30.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | ALA | 0 | -0.032 | -0.023 | 31.380 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLN | 0 | -0.031 | -0.004 | 29.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | THR | 0 | -0.038 | -0.038 | 23.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | LEU | 0 | -0.037 | 0.010 | 19.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | SER | 0 | -0.020 | -0.032 | 20.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | LEU | 0 | -0.019 | 0.000 | 15.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | SER | 0 | 0.002 | 0.001 | 13.209 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | CYS | 0 | -0.051 | -0.011 | 8.091 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | ALA | 0 | 0.011 | 0.012 | 8.296 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | VAL | 0 | 0.024 | 0.010 | 2.462 | -0.629 | -0.313 | 0.604 | -0.171 | -0.749 | 0.000 |
24 | H | 24 | SER | 0 | -0.016 | 0.003 | 3.530 | 0.299 | 0.720 | 0.003 | -0.159 | -0.264 | 0.000 |
25 | H | 25 | GLY | 0 | 0.056 | 0.007 | 2.274 | -4.250 | -2.524 | 4.697 | -3.466 | -2.957 | -0.032 |
26 | H | 26 | GLY | 0 | 0.020 | 0.004 | 2.258 | -1.556 | -0.665 | 2.840 | -1.360 | -2.372 | -0.004 |
27 | H | 27 | SER | 0 | -0.030 | 0.015 | 3.035 | 0.758 | -0.220 | 0.027 | 1.124 | -0.173 | 0.000 |
28 | H | 28 | ILE | 0 | 0.040 | 0.004 | 6.403 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | ARG | 1 | 0.924 | 0.962 | 7.946 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.022 | -0.012 | 7.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | GLY | 0 | -0.036 | -0.006 | 9.468 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | GLY | 0 | 0.004 | -0.003 | 8.424 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TYR | 0 | -0.001 | -0.004 | 5.496 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | TYR | 0 | -0.042 | -0.018 | 8.768 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TRP | 0 | 0.016 | 0.004 | 3.342 | -0.439 | -0.082 | 0.014 | -0.072 | -0.300 | 0.000 |
36 | H | 36 | SER | 0 | 0.031 | -0.005 | 9.260 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | TRP | 0 | 0.003 | 0.003 | 10.932 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ILE | 0 | 0.017 | 0.004 | 12.981 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | ARG | 1 | 0.821 | 0.910 | 15.441 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | GLN | 0 | -0.011 | -0.009 | 18.099 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | HIS | 0 | -0.047 | -0.025 | 20.673 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | PRO | 0 | 0.036 | -0.004 | 24.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | GLY | 0 | 0.014 | 0.025 | 26.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | LYS | 1 | 0.889 | 0.950 | 25.172 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | GLY | 0 | 0.063 | 0.039 | 23.297 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | LEU | 0 | -0.002 | 0.000 | 16.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | GLU | -1 | -0.871 | -0.941 | 19.806 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | TRP | 0 | 0.032 | 0.013 | 13.486 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | ILE | 0 | -0.026 | 0.004 | 17.004 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | GLY | 0 | 0.016 | -0.016 | 16.610 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | TYR | 0 | -0.009 | -0.002 | 12.743 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | ILE | 0 | -0.028 | 0.000 | 12.344 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | TYR | 0 | 0.038 | 0.002 | 11.937 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | HIS | 0 | 0.034 | 0.013 | 10.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | SER | 0 | -0.032 | -0.004 | 12.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | 0.028 | 0.011 | 15.920 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | ASN | 0 | -0.037 | -0.011 | 17.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | 0.005 | 0.012 | 16.538 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | -0.007 | 0.011 | 16.759 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.072 | 0.018 | 18.168 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | ASN | 0 | 0.041 | 0.014 | 20.701 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | PRO | 0 | 0.025 | 0.005 | 22.421 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | -0.016 | -0.015 | 25.796 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | LEU | 0 | 0.005 | -0.005 | 22.131 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.917 | 0.948 | 23.868 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | SER | 0 | -0.032 | -0.010 | 24.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.831 | 0.911 | 26.228 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | ILE | 0 | -0.039 | 0.027 | 19.159 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ALA | 0 | 0.003 | -0.002 | 21.312 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | MET | 0 | -0.039 | -0.001 | 13.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.003 | -0.001 | 16.042 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | VAL | 0 | 0.022 | -0.007 | 11.341 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.795 | -0.872 | 12.672 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | THR | 0 | 0.020 | -0.014 | 11.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | SER | 0 | -0.117 | -0.064 | 12.213 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | GLU | -1 | -0.866 | -0.933 | 12.855 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | -0.079 | -0.034 | 5.776 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LYS | 1 | 0.914 | 0.958 | 7.895 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | PHE | 0 | -0.014 | -0.007 | 7.072 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | SER | 0 | -0.005 | -0.016 | 11.516 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | -0.019 | 0.007 | 14.506 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | ARG | 1 | 0.938 | 0.962 | 17.313 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | LEU | 0 | 0.009 | 0.013 | 21.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.030 | 0.004 | 23.178 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | 0.008 | -0.003 | 26.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | VAL | 0 | -0.019 | 0.020 | 25.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | THR | 0 | 0.047 | 0.018 | 28.371 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | ALA | 0 | 0.048 | 0.008 | 28.567 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | ALA | 0 | 0.015 | 0.005 | 28.787 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.748 | -0.856 | 24.468 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | 0.009 | 0.039 | 23.804 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.013 | -0.005 | 21.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | 0.020 | 0.028 | 16.733 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.046 | -0.065 | 16.097 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.060 | 0.025 | 11.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.035 | 0.005 | 7.332 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ARG | 1 | 0.818 | 0.905 | 2.530 | -0.904 | 0.257 | 1.375 | -0.548 | -1.988 | -0.003 |
98 | H | 99 | LEU | 0 | 0.000 | 0.006 | 6.424 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ASP | -1 | -0.775 | -0.873 | 8.585 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | -0.024 | -0.011 | 9.767 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TYR | 0 | -0.077 | -0.037 | 12.893 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | THR | 0 | -0.073 | -0.049 | 11.015 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | LEU | 0 | -0.018 | -0.022 | 9.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | ASP | -1 | -0.765 | -0.860 | 6.353 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ILE | 0 | -0.039 | -0.007 | 2.345 | -1.119 | -0.672 | 2.394 | -0.603 | -2.238 | -0.005 |
106 | H | 107 | TRP | 0 | -0.028 | -0.031 | 5.631 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 108 | GLY | 0 | 0.022 | 0.015 | 7.025 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLN | 0 | -0.048 | -0.038 | 8.481 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLY | 0 | 0.011 | 0.014 | 11.810 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | THR | 0 | -0.048 | -0.027 | 14.010 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | LEU | 0 | -0.009 | -0.002 | 16.659 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | VAL | 0 | -0.004 | 0.001 | 19.671 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | THR | 0 | 0.006 | -0.004 | 22.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | VAL | 0 | -0.073 | -0.039 | 26.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | SER | 0 | -0.032 | -0.047 | 28.251 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | -0.063 | -0.063 | 30.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.029 | 0.024 | 32.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | THR | 0 | -0.025 | -0.004 | 29.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | LYS | 1 | 0.854 | 0.927 | 32.169 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | GLY | 0 | 0.057 | 0.036 | 32.410 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | PRO | 0 | -0.046 | -0.013 | 31.798 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | SER | 0 | -0.009 | 0.000 | 34.714 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | VAL | 0 | -0.001 | -0.007 | 34.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | PHE | 0 | -0.010 | -0.018 | 37.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | PRO | 0 | 0.028 | 0.017 | 39.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | LEU | 0 | -0.045 | -0.010 | 38.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | ALA | 0 | 0.037 | 0.005 | 41.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | PRO | 0 | 0.000 | -0.013 | 43.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | SER | 0 | 0.004 | 0.019 | 44.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | SER | 0 | 0.071 | 0.037 | 45.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | LYS | 1 | 0.937 | 0.934 | 47.580 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | -0.091 | -0.040 | 48.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | THR | 0 | 0.005 | 0.011 | 44.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.039 | -0.025 | 44.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | GLY | 0 | 0.014 | 0.033 | 46.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | GLY | 0 | 0.056 | 0.083 | 45.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | THR | 0 | -0.061 | -0.044 | 41.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | ALA | 0 | 0.011 | 0.009 | 42.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | ALA | 0 | 0.006 | 0.017 | 40.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | LEU | 0 | 0.016 | 0.020 | 37.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | GLY | 0 | 0.052 | -0.002 | 37.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | CYS | 0 | -0.087 | -0.004 | 33.069 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | LEU | 0 | 0.024 | 0.024 | 35.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | VAL | 0 | -0.014 | -0.013 | 31.791 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LYS | 1 | 0.900 | 0.933 | 34.931 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | ASP | -1 | -0.813 | -0.890 | 36.627 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | TYR | 0 | -0.011 | -0.023 | 29.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | PHE | 0 | 0.048 | 0.023 | 31.158 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | PRO | 0 | 0.010 | 0.016 | 26.616 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | GLU | -1 | -0.767 | -0.865 | 25.645 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | -0.015 | -0.010 | 21.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | VAL | 0 | -0.006 | -0.018 | 25.130 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | THR | 0 | -0.012 | -0.006 | 22.340 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | -0.014 | -0.019 | 25.633 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | SER | 0 | -0.007 | 0.003 | 26.392 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | TRP | 0 | 0.021 | 0.015 | 28.397 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | ASN | 0 | 0.002 | -0.008 | 30.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | SER | 0 | 0.009 | -0.004 | 28.458 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | GLY | 0 | -0.014 | -0.005 | 25.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | ALA | 0 | -0.019 | 0.000 | 26.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | LEU | 0 | -0.046 | -0.013 | 28.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | THR | 0 | 0.025 | -0.001 | 25.303 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | SER | 0 | 0.016 | -0.002 | 28.521 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | GLY | 0 | 0.026 | 0.006 | 30.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | VAL | 0 | -0.035 | -0.007 | 29.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | HIS | 0 | -0.001 | 0.008 | 30.478 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | THR | 0 | 0.021 | 0.002 | 28.310 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | PHE | 0 | -0.041 | -0.006 | 29.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | PRO | 0 | 0.029 | 0.004 | 28.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | ALA | 0 | -0.002 | 0.015 | 29.423 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | VAL | 0 | -0.009 | -0.001 | 31.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | LEU | 0 | -0.050 | -0.018 | 33.482 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | GLN | 0 | -0.058 | -0.055 | 35.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | SER | 0 | 0.031 | 0.006 | 38.540 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | SER | 0 | -0.007 | -0.005 | 40.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | GLY | 0 | 0.019 | 0.014 | 37.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | LEU | 0 | -0.055 | -0.013 | 35.116 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | TYR | 0 | 0.020 | 0.012 | 29.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | SER | 0 | -0.014 | -0.014 | 33.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | LEU | 0 | 0.041 | 0.036 | 29.417 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | 0.040 | 0.014 | 33.937 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | SER | 0 | -0.028 | -0.010 | 31.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | VAL | 0 | 0.025 | -0.004 | 33.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | VAL | 0 | 0.018 | 0.015 | 33.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | THR | 0 | -0.021 | -0.003 | 35.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | -0.001 | 0.000 | 36.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | PRO | 0 | 0.052 | 0.022 | 38.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 189 | SER | 0 | 0.027 | -0.003 | 42.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 190 | SER | 0 | -0.029 | -0.020 | 44.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 191 | SER | 0 | -0.033 | -0.019 | 41.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 192 | LEU | 0 | 0.002 | -0.001 | 42.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 193 | GLY | 0 | -0.015 | 0.007 | 44.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 194 | THR | 0 | 0.006 | -0.002 | 43.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 195 | GLN | 0 | -0.061 | -0.028 | 36.798 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 196 | THR | 0 | 0.006 | 0.010 | 38.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 197 | TYR | 0 | 0.039 | 0.009 | 36.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 198 | ILE | 0 | 0.019 | 0.006 | 34.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 200 | ASN | 0 | 0.021 | -0.017 | 29.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 201 | VAL | 0 | 0.020 | 0.011 | 29.482 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 202 | ASN | 0 | -0.043 | -0.024 | 24.777 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 203 | HIS | 0 | 0.057 | 0.025 | 26.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 204 | LYS | 1 | 0.915 | 0.950 | 21.392 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 205 | PRO | 0 | 0.009 | 0.019 | 24.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 206 | SER | 0 | -0.002 | 0.008 | 26.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | ASN | 0 | -0.066 | -0.029 | 27.135 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | THR | 0 | 0.046 | 0.008 | 28.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | LYS | 1 | 0.932 | 0.946 | 26.205 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | VAL | 0 | -0.001 | 0.004 | 31.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | ASP | -1 | -0.798 | -0.865 | 32.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | LYS | 1 | 0.884 | 0.934 | 34.805 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | ARG | 1 | 0.902 | 0.959 | 37.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | VAL | 0 | -0.025 | -0.017 | 38.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | GLU | -1 | -0.911 | -0.967 | 41.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | PRO | 0 | 0.002 | 0.010 | 44.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |