![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7MG1K
Calculation Name: 3TQT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3TQT
Chain ID: A
UniProt ID: Q83BZ9
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 355 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5561502.121892 |
---|---|
FMO2-HF: Nuclear repulsion | 5423072.11454 |
FMO2-HF: Total energy | -138430.007353 |
FMO2-MP2: Total energy | -138830.931533 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039781/ligand_interaction/ligand_F039781.png)
Ligand Interaction
![ligand interaction](./Kdata/F039781/ligand_interaction/ligand_interaction_F039781.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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
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. |
-5.4 | -0.864 | 0.387 | -2.148 | -2.773 | -0.006 |
Interaction energy analysis for fragmet #1(A:2:ALA)
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 | 4 | LYS | 1 | 0.826 | 0.918 | 2.928 | 0.361 | 2.919 | 0.034 | -1.303 | -1.289 | 0.003 |
4 | A | 5 | LEU | 0 | 0.008 | 0.017 | 2.814 | -2.123 | -0.773 | 0.326 | -0.716 | -0.959 | -0.009 |
5 | A | 6 | HIS | 0 | -0.022 | -0.023 | 3.242 | -0.662 | -0.228 | 0.029 | -0.119 | -0.345 | 0.000 |
6 | A | 7 | ILE | 0 | -0.016 | 0.000 | 6.425 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | SER | 0 | 0.018 | 0.014 | 10.081 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | VAL | 0 | 0.011 | 0.009 | 13.146 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.006 | -0.001 | 16.463 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | CYS | 0 | -0.049 | -0.023 | 19.434 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.054 | 0.016 | 22.730 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLY | 0 | 0.040 | 0.009 | 26.357 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | -0.070 | -0.035 | 27.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | SER | 0 | 0.027 | -0.004 | 30.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | THR | 0 | -0.019 | -0.010 | 32.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.862 | -0.940 | 31.646 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | HIS | 0 | -0.024 | -0.010 | 28.618 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLU | -1 | -0.852 | -0.957 | 28.735 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.032 | -0.013 | 29.347 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | -0.013 | -0.010 | 24.912 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ILE | 0 | 0.010 | 0.000 | 24.676 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLN | 0 | -0.003 | -0.009 | 24.625 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | SER | 0 | -0.033 | -0.035 | 24.694 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.035 | 0.019 | 20.700 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.776 | 0.878 | 20.337 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ASN | 0 | -0.026 | -0.022 | 21.385 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ILE | 0 | 0.025 | 0.023 | 17.231 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.018 | -0.019 | 16.368 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASN | 0 | -0.085 | -0.036 | 17.071 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | THR | 0 | -0.041 | -0.033 | 18.806 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | 0.002 | 0.000 | 13.339 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.773 | -0.875 | 13.546 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | 0.050 | 0.026 | 11.887 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | -0.051 | -0.015 | 11.093 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LYS | 1 | 0.803 | 0.873 | 8.818 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.046 | -0.054 | 7.475 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.034 | -0.015 | 4.294 | 0.065 | 0.134 | -0.001 | -0.006 | -0.061 | 0.000 |
38 | A | 39 | ILE | 0 | 0.005 | 0.002 | 8.010 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | SER | 0 | 0.008 | 0.010 | 10.488 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | VAL | 0 | -0.029 | -0.020 | 12.715 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ILE | 0 | 0.004 | 0.000 | 15.128 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | PHE | 0 | -0.005 | -0.011 | 18.456 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | 0.031 | 0.022 | 22.229 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ASP | -1 | -0.706 | -0.826 | 25.023 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | HIS | 0 | 0.031 | 0.003 | 28.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | VAL | 0 | -0.105 | -0.046 | 31.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | 0.037 | 0.028 | 28.791 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ARG | 1 | 0.812 | 0.892 | 27.360 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | TRP | 0 | 0.027 | 0.012 | 19.164 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | TYR | 0 | -0.058 | -0.053 | 21.800 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LEU | 0 | -0.018 | -0.002 | 14.128 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ILE | 0 | 0.007 | 0.001 | 17.297 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASP | -1 | -0.819 | -0.890 | 12.429 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLN | 0 | -0.029 | -0.016 | 13.581 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PRO | 0 | 0.039 | 0.020 | 13.558 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.800 | -0.912 | 16.596 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | MET | 0 | -0.006 | -0.002 | 19.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | PHE | 0 | 0.026 | 0.007 | 19.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | LEU | 0 | -0.024 | 0.004 | 19.553 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | -0.021 | -0.003 | 22.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | HIS | 0 | -0.008 | 0.013 | 24.592 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | 0.013 | 0.014 | 25.808 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | PRO | 0 | 0.059 | 0.021 | 23.688 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASP | -1 | -0.758 | -0.885 | 25.317 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | HIS | 0 | -0.093 | -0.054 | 27.870 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.030 | 0.014 | 21.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | -0.039 | -0.005 | 25.329 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LYS | 1 | 0.751 | 0.866 | 26.718 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLU | -1 | -0.877 | -0.920 | 26.493 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | -0.042 | -0.007 | 26.010 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | SER | 0 | -0.017 | -0.012 | 21.800 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ALA | 0 | -0.029 | -0.020 | 20.644 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ARG | 1 | 0.887 | 0.923 | 16.573 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.015 | 0.001 | 20.965 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ILE | 0 | -0.060 | -0.025 | 17.788 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.004 | -0.006 | 20.305 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | 0.020 | 0.014 | 18.738 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.031 | -0.009 | 16.219 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | 0.020 | 0.000 | 17.374 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLY | 0 | 0.013 | 0.010 | 18.376 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.843 | -0.913 | 12.328 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.026 | 0.008 | 13.560 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | -0.021 | -0.001 | 8.095 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.881 | 0.937 | 7.908 | -1.415 | -1.415 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PRO | 0 | 0.079 | 0.057 | 11.043 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | TRP | 0 | 0.033 | 0.007 | 13.211 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLN | 0 | 0.033 | 0.006 | 14.698 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | SER | 0 | -0.020 | -0.016 | 17.339 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | -0.008 | -0.002 | 19.403 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASN | 0 | -0.026 | -0.021 | 23.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLY | 0 | -0.009 | -0.013 | 24.019 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ASP | -1 | -0.904 | -0.934 | 20.048 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLY | 0 | 0.005 | 0.017 | 19.433 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ARG | 1 | 0.844 | 0.923 | 10.692 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ARG | 1 | 0.846 | 0.908 | 12.890 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | TYR | 0 | -0.061 | -0.043 | 10.803 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | SER | 0 | 0.012 | -0.005 | 5.681 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.040 | -0.013 | 8.441 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.799 | -0.883 | 4.660 | -0.367 | -0.242 | -0.001 | -0.004 | -0.119 | 0.000 |
100 | A | 101 | CYS | 0 | -0.095 | -0.031 | 8.212 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | VAL | 0 | 0.000 | 0.008 | 11.281 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.055 | 0.004 | 14.326 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PRO | 0 | 0.000 | 0.003 | 16.965 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | 0.003 | 0.005 | 20.388 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | VAL | 0 | -0.013 | 0.042 | 22.558 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | HIS | 0 | 0.032 | 0.013 | 25.490 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLY | 0 | 0.059 | 0.033 | 28.548 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | THR | 0 | 0.028 | -0.002 | 30.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLN | 0 | -0.049 | -0.036 | 27.847 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLY | 0 | -0.011 | -0.003 | 25.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLU | -1 | -0.764 | -0.871 | 26.076 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASP | -1 | -0.773 | -0.896 | 28.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLY | 0 | 0.009 | 0.000 | 27.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.034 | -0.004 | 26.972 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | LEU | 0 | -0.013 | -0.007 | 21.739 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | GLN | 0 | 0.009 | -0.010 | 22.309 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.010 | 0.004 | 22.704 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LEU | 0 | -0.024 | -0.009 | 21.212 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | LEU | 0 | -0.002 | -0.005 | 17.171 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLU | -1 | -0.788 | -0.857 | 18.890 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.051 | -0.020 | 20.862 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LEU | 0 | -0.071 | -0.038 | 17.135 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASN | 0 | -0.092 | -0.023 | 16.788 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LEU | 0 | 0.046 | 0.024 | 13.012 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PRO | 0 | -0.006 | -0.008 | 11.641 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | TYR | 0 | -0.038 | -0.055 | 14.455 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | VAL | 0 | -0.015 | -0.006 | 16.144 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLY | 0 | 0.015 | 0.011 | 18.665 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | 0.015 | 0.000 | 22.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASN | 0 | 0.023 | 0.020 | 24.118 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | VAL | 0 | 0.051 | 0.026 | 25.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | -0.010 | 0.000 | 27.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.007 | -0.016 | 28.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | SER | 0 | -0.020 | -0.016 | 26.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ALA | 0 | 0.061 | 0.039 | 29.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.046 | -0.030 | 32.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | CYS | 0 | -0.086 | -0.036 | 31.674 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | MET | 0 | -0.035 | 0.021 | 32.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | GLU | -1 | -0.791 | -0.886 | 34.222 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LYS | 1 | 0.861 | 0.924 | 37.652 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASP | -1 | -0.763 | -0.856 | 39.477 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LEU | 0 | -0.002 | 0.030 | 37.378 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | THR | 0 | 0.022 | -0.018 | 36.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LYS | 1 | 0.750 | 0.864 | 38.568 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | THR | 0 | -0.037 | -0.034 | 42.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | -0.028 | -0.016 | 37.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.003 | -0.009 | 37.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ARG | 1 | 0.840 | 0.914 | 40.895 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ALA | 0 | -0.036 | -0.013 | 42.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.003 | -0.005 | 41.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.025 | -0.014 | 42.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ILE | 0 | -0.005 | -0.002 | 38.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | PRO | 0 | -0.067 | -0.048 | 43.133 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | VAL | 0 | 0.021 | 0.031 | 41.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | VAL | 0 | -0.025 | -0.021 | 44.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASP | -1 | -0.793 | -0.872 | 46.208 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | TRP | 0 | 0.026 | 0.007 | 45.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | HIS | 0 | -0.005 | -0.007 | 48.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | THR | 0 | -0.003 | -0.007 | 45.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.056 | -0.022 | 48.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | 0.047 | -0.001 | 47.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | PRO | 0 | 0.010 | 0.007 | 48.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ARG | 1 | 0.858 | 0.923 | 48.980 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ASP | -1 | -0.853 | -0.888 | 51.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | -0.022 | -0.008 | 54.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | THR | 0 | -0.022 | -0.028 | 55.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLU | -1 | -0.824 | -0.914 | 57.660 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | GLY | 0 | 0.028 | 0.008 | 61.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | VAL | 0 | -0.063 | -0.032 | 54.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | TYR | 0 | 0.057 | 0.031 | 57.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLN | 0 | -0.047 | -0.036 | 58.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.934 | 0.981 | 57.903 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | -0.042 | -0.017 | 53.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.016 | -0.007 | 57.395 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.878 | -0.934 | 59.736 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ARG | 1 | 0.786 | 0.893 | 51.870 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | TRP | 0 | -0.065 | -0.052 | 51.622 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | 0.006 | 0.014 | 57.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | THR | 0 | -0.056 | -0.016 | 54.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | 0.006 | -0.008 | 57.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | GLU | -1 | -0.886 | -0.921 | 53.872 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | LEU | 0 | 0.005 | 0.011 | 53.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | 0.001 | -0.010 | 47.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | VAL | 0 | -0.017 | -0.011 | 49.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | LYS | 1 | 0.889 | 0.937 | 42.715 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ALA | 0 | 0.056 | 0.023 | 41.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | VAL | 0 | -0.057 | -0.025 | 40.444 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | SER | 0 | 0.010 | -0.003 | 36.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LEU | 0 | -0.034 | -0.015 | 36.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLY | 0 | 0.047 | 0.027 | 36.454 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | SER | 0 | -0.012 | -0.008 | 37.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | SER | 0 | 0.023 | -0.002 | 39.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | VAL | 0 | -0.021 | -0.002 | 42.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | 0.016 | 0.017 | 42.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | THR | 0 | -0.024 | -0.014 | 42.766 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | -0.009 | 0.007 | 45.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | PRO | 0 | -0.002 | 0.006 | 49.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | VAL | 0 | -0.042 | -0.018 | 51.655 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LYS | 1 | 0.902 | 0.932 | 55.079 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | THR | 0 | -0.028 | -0.035 | 58.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | GLU | -1 | -0.772 | -0.897 | 59.220 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | THR | 0 | -0.033 | -0.006 | 60.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLU | -1 | -0.784 | -0.865 | 56.803 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | 0.044 | 0.019 | 53.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | THR | 0 | 0.009 | -0.010 | 55.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | LYS | 1 | 0.799 | 0.905 | 55.960 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | ALA | 0 | 0.057 | 0.023 | 51.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | VAL | 0 | 0.031 | 0.015 | 50.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | LYS | 1 | 0.921 | 0.963 | 50.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | GLU | -1 | -0.812 | -0.854 | 48.972 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | 0.048 | 0.026 | 45.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | PHE | 0 | 0.004 | -0.006 | 46.247 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ARG | 1 | 0.726 | 0.839 | 47.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | TYR | 0 | -0.094 | -0.071 | 42.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.763 | -0.868 | 41.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ASP | -1 | -0.931 | -0.960 | 41.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | ARG | 1 | 0.692 | 0.802 | 40.528 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | LEU | 0 | -0.011 | 0.006 | 44.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | MET | 0 | -0.027 | -0.010 | 43.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | VAL | 0 | -0.016 | 0.004 | 47.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | GLU | -1 | -0.748 | -0.874 | 44.788 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | PRO | 0 | 0.026 | 0.024 | 49.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | ARG | 1 | 0.801 | 0.873 | 50.151 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | ILE | 0 | -0.027 | -0.012 | 48.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ARG | 1 | 0.947 | 0.978 | 50.463 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | GLY | 0 | 0.006 | -0.034 | 48.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ARG | 1 | 0.752 | 0.872 | 45.255 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | GLU | -1 | -0.880 | -0.933 | 41.953 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | ILE | 0 | -0.054 | -0.037 | 39.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.775 | -0.909 | 34.906 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | CYS | 0 | -0.022 | -0.022 | 34.199 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | ALA | 0 | 0.030 | 0.031 | 28.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | VAL | 0 | -0.005 | -0.009 | 28.755 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | LEU | 0 | 0.014 | 0.026 | 21.857 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | GLY | 0 | 0.009 | -0.009 | 23.836 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | ASN | 0 | 0.022 | 0.000 | 20.350 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | GLY | 0 | 0.022 | 0.011 | 24.726 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ALA | 0 | -0.029 | -0.016 | 26.601 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | PRO | 0 | -0.045 | -0.008 | 27.336 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | LYS | 1 | 0.915 | 0.967 | 23.901 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | ALA | 0 | 0.024 | 0.005 | 29.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | SER | 0 | 0.004 | -0.002 | 30.518 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | LEU | 0 | -0.008 | -0.007 | 31.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | PRO | 0 | -0.026 | -0.006 | 34.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | GLY | 0 | 0.024 | 0.016 | 36.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | GLU | -1 | -0.877 | -0.935 | 37.595 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | ILE | 0 | -0.003 | -0.001 | 37.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.007 | -0.003 | 40.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | PRO | 0 | 0.023 | 0.011 | 43.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | HIS | 0 | -0.013 | -0.004 | 42.818 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 267 | ALA | 0 | 0.027 | 0.005 | 39.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 268 | THR | 0 | -0.058 | -0.017 | 40.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 269 | THR | 0 | 0.045 | 0.010 | 36.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 270 | THR | 0 | -0.027 | -0.011 | 38.256 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 271 | THR | 0 | 0.057 | 0.024 | 33.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 272 | SER | 0 | -0.055 | -0.028 | 36.816 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 273 | VAL | 0 | 0.034 | 0.018 | 40.106 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 274 | ASP | -1 | -0.841 | -0.890 | 42.782 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 275 | LEU | 0 | -0.003 | 0.001 | 42.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 276 | SER | 0 | 0.050 | 0.018 | 45.215 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 277 | GLU | -1 | -0.880 | -0.946 | 44.285 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 278 | SER | 0 | -0.008 | -0.005 | 44.123 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 279 | VAL | 0 | 0.002 | 0.005 | 44.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 280 | THR | 0 | 0.010 | 0.004 | 39.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 281 | LYS | 1 | 0.899 | 0.935 | 38.183 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 282 | GLN | 0 | -0.041 | -0.015 | 40.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 283 | ILE | 0 | 0.000 | 0.009 | 37.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 284 | GLN | 0 | 0.028 | 0.000 | 34.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 285 | GLN | 0 | -0.061 | -0.035 | 35.830 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 286 | ILE | 0 | 0.011 | -0.006 | 37.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 287 | ALA | 0 | 0.020 | 0.015 | 34.093 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 288 | ILE | 0 | 0.015 | 0.004 | 31.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 289 | ASP | -1 | -0.813 | -0.893 | 33.335 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 290 | ALA | 0 | 0.018 | 0.002 | 35.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 291 | PHE | 0 | 0.009 | 0.016 | 25.892 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 292 | LYS | 1 | 0.877 | 0.923 | 31.536 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 293 | MET | 0 | -0.093 | 0.004 | 32.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 294 | VAL | 0 | 0.018 | 0.006 | 31.806 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 295 | HIS | 1 | 0.800 | 0.909 | 30.441 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 296 | CYS | 0 | 0.054 | 0.047 | 28.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 297 | SER | 0 | -0.051 | -0.048 | 23.003 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 298 | GLY | 0 | 0.052 | 0.041 | 21.737 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 299 | MET | 0 | -0.051 | -0.034 | 22.382 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 300 | ALA | 0 | 0.030 | 0.020 | 24.959 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 301 | ARG | 1 | 0.732 | 0.842 | 28.422 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 302 | VAL | 0 | -0.025 | 0.014 | 31.299 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 303 | ASP | -1 | -0.725 | -0.824 | 34.584 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 304 | PHE | 0 | -0.005 | -0.034 | 36.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 305 | PHE | 0 | 0.043 | 0.031 | 41.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 306 | VAL | 0 | -0.011 | -0.011 | 43.861 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 307 | THR | 0 | 0.005 | 0.004 | 46.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 308 | PRO | 0 | 0.020 | -0.012 | 50.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 309 | ASN | 0 | -0.060 | -0.018 | 53.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 310 | ASN | 0 | 0.005 | -0.004 | 49.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 311 | LYS | 1 | 0.883 | 0.951 | 47.272 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 312 | VAL | 0 | 0.048 | 0.029 | 42.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 313 | LEU | 0 | -0.048 | -0.019 | 44.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 314 | VAL | 0 | 0.054 | 0.037 | 38.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 315 | ASN | 0 | -0.028 | -0.025 | 40.385 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 316 | GLU | -1 | -0.806 | -0.899 | 36.126 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 317 | ILE | 0 | -0.016 | -0.018 | 31.851 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 318 | ASN | 0 | 0.000 | 0.006 | 30.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 319 | THR | 0 | 0.030 | -0.008 | 27.169 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 320 | ILE | 0 | -0.049 | -0.016 | 22.896 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 321 | PRO | 0 | 0.016 | 0.018 | 26.305 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 322 | GLY | 0 | 0.003 | 0.015 | 26.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 323 | PHE | 0 | 0.057 | -0.019 | 22.229 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 324 | THR | 0 | 0.028 | 0.031 | 24.938 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 325 | ASN | 0 | 0.032 | 0.014 | 26.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 326 | ILE | 0 | -0.011 | -0.004 | 27.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 327 | SER | 0 | -0.041 | -0.025 | 28.592 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 328 | MET | 0 | -0.001 | -0.007 | 30.124 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 329 | TYR | 0 | -0.011 | -0.007 | 24.109 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 330 | PRO | 0 | 0.020 | 0.011 | 25.056 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 331 | LYS | 1 | 0.894 | 0.969 | 26.879 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 332 | MET | 0 | -0.005 | 0.004 | 30.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 333 | TRP | 0 | 0.012 | 0.024 | 26.357 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 334 | GLU | -1 | -0.857 | -0.913 | 25.698 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 335 | ALA | 0 | -0.032 | -0.018 | 28.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 336 | SER | 0 | -0.068 | -0.049 | 30.047 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 337 | GLY | 0 | -0.018 | -0.002 | 29.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 338 | LEU | 0 | -0.073 | -0.036 | 22.544 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 339 | PRO | 0 | 0.015 | 0.006 | 22.991 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 340 | CYS | 0 | 0.012 | -0.002 | 22.513 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 341 | PRO | 0 | 0.042 | 0.018 | 18.101 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 342 | ASN | 0 | -0.020 | -0.014 | 17.687 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 343 | LEU | 0 | -0.040 | 0.000 | 19.550 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 344 | LEU | 0 | -0.005 | -0.013 | 16.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 345 | ASP | -1 | -0.782 | -0.855 | 14.644 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 346 | GLN | 0 | 0.042 | 0.017 | 15.551 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 347 | LEU | 0 | -0.050 | -0.018 | 18.203 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 348 | ILE | 0 | 0.036 | 0.011 | 11.204 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 349 | GLU | -1 | -0.918 | -0.963 | 13.897 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 350 | LEU | 0 | -0.024 | -0.008 | 15.033 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 351 | ALA | 0 | -0.007 | 0.006 | 15.284 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 352 | ILE | 0 | 0.021 | 0.010 | 10.102 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 353 | ASP | -1 | -0.904 | -0.950 | 14.077 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 354 | ARG | 1 | 0.739 | 0.860 | 16.890 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 355 | HIS | 0 | 0.053 | 0.031 | 14.276 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 356 | GLN | 0 | 0.042 | 0.009 | 13.067 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 357 | GLU | -1 | -0.882 | -0.912 | 16.499 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 358 | GLN | 0 | -0.022 | -0.013 | 20.205 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 359 | GLN | 0 | -0.005 | -0.019 | 16.365 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 360 | LYS | 1 | 0.804 | 0.886 | 18.459 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 361 | LEU | 0 | 0.008 | 0.010 | 21.214 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 362 | ILE | 0 | 0.024 | 0.014 | 21.966 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 363 | ARG | 1 | 0.799 | 0.867 | 21.562 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 364 | CYS | 0 | -0.056 | -0.043 | 23.712 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 365 | TYR | 0 | -0.018 | -0.007 | 26.370 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 366 | GLU | -1 | -0.803 | -0.885 | 24.897 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 367 | VAL | 0 | -0.022 | -0.018 | 25.945 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 368 | LYS | 1 | 0.916 | 0.961 | 28.730 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 369 | ALA | 0 | -0.022 | -0.014 | 31.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 370 | ARG | 0 | 0.001 | 0.038 | 26.416 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 371 | SER | 0 | -0.064 | -0.023 | 33.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |