![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2JVVR
Calculation Name: 3LPZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3LPZ
Chain ID: A
UniProt ID: G0S7T3
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 | 321 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4245300.572619 |
---|---|
FMO2-HF: Nuclear repulsion | 4121244.33322 |
FMO2-HF: Total energy | -124056.239399 |
FMO2-MP2: Total energy | -124420.916727 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030093/ligand_interaction/ligand_F030093.png)
Ligand Interaction
![ligand interaction](./Kdata/F030093/ligand_interaction/ligand_interaction_F030093.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:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-82.859 | -81.24 | 28.17 | -15.455 | -14.335 | -0.043 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | ILE | 0 | 0.017 | 0.002 | 3.272 | -2.399 | -0.571 | 0.003 | -0.771 | -1.061 | 0.003 |
4 | A | 6 | GLU | -1 | -0.781 | -0.876 | 1.762 | -46.062 | -45.064 | 16.663 | -9.749 | -7.912 | -0.106 |
5 | A | 7 | ARG | 1 | 0.927 | 0.948 | 1.779 | -34.215 | -35.422 | 11.504 | -4.935 | -5.362 | 0.060 |
6 | A | 8 | ILE | 0 | -0.085 | -0.036 | 5.530 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ILE | 0 | 0.031 | 0.018 | 7.504 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ALA | 0 | 0.034 | 0.018 | 7.134 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ARG | 1 | 0.836 | 0.913 | 9.029 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | -0.039 | -0.018 | 11.366 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLN | 0 | 0.003 | -0.018 | 11.236 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ARG | 1 | 0.853 | 0.923 | 12.264 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ARG | 1 | 0.819 | 0.881 | 14.641 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ILE | 0 | -0.036 | -0.017 | 16.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ALA | 0 | -0.022 | -0.007 | 17.069 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLU | -1 | -0.859 | -0.916 | 17.316 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | 0.001 | 0.022 | 20.384 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLN | 0 | -0.018 | -0.018 | 22.448 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PRO | 0 | 0.073 | 0.019 | 25.272 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLU | -1 | -0.925 | -0.951 | 26.340 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLU | -1 | -0.808 | -0.881 | 20.900 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | GLN | 0 | -0.058 | -0.041 | 21.491 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | TYR | 0 | 0.019 | 0.012 | 21.988 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLU | -1 | -0.879 | -0.951 | 23.109 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | -0.017 | 0.002 | 17.996 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ALA | 0 | 0.031 | 0.023 | 18.185 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLN | 0 | 0.029 | 0.024 | 19.914 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLU | -1 | -0.822 | -0.888 | 15.841 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | THR | 0 | -0.004 | -0.030 | 14.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ARG | 1 | 0.903 | 0.952 | 16.020 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | LEU | 0 | -0.022 | 0.001 | 18.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | -0.057 | -0.043 | 11.705 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | ALA | 0 | 0.028 | 0.016 | 13.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ALA | 0 | 0.017 | 0.006 | 14.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | ARG | 1 | 0.906 | 0.954 | 14.714 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | TYR | 0 | 0.025 | 0.007 | 8.288 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | SER | 0 | 0.043 | 0.015 | 13.308 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | LYS | 1 | 0.919 | 0.969 | 16.344 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLN | 0 | -0.056 | -0.011 | 12.319 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | GLY | 0 | 0.049 | 0.028 | 15.350 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASN | 0 | -0.038 | -0.013 | 8.000 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | TRP | 0 | 0.089 | 0.013 | 11.996 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.029 | 0.030 | 10.064 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | ALA | 0 | 0.025 | 0.015 | 7.943 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ALA | 0 | 0.002 | 0.001 | 9.265 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | VAL | 0 | 0.024 | 0.009 | 12.830 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ASP | -1 | -0.838 | -0.917 | 9.276 | -2.580 | -2.580 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ILE | 0 | -0.028 | -0.011 | 9.118 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | -0.010 | -0.004 | 11.834 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.025 | 0.010 | 14.523 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | SER | 0 | -0.025 | -0.011 | 11.524 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | VAL | 0 | 0.001 | 0.005 | 13.404 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | SER | 0 | -0.040 | -0.019 | 15.798 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLN | 0 | 0.036 | -0.002 | 16.574 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | THR | 0 | -0.025 | -0.017 | 15.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | LEU | 0 | 0.002 | 0.017 | 18.364 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | LEU | 0 | -0.029 | -0.001 | 21.355 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ARG | 1 | 0.900 | 0.949 | 19.089 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | -0.015 | -0.006 | 20.588 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLY | 0 | 0.015 | 0.012 | 23.204 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.030 | -0.013 | 24.154 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLY | 0 | -0.010 | -0.012 | 25.599 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | GLY | 0 | 0.051 | 0.026 | 26.770 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | SER | 0 | 0.053 | 0.024 | 23.887 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | 0.035 | 0.006 | 22.078 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.027 | 0.010 | 22.676 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASP | -1 | -0.915 | -0.956 | 24.620 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LEU | 0 | -0.052 | -0.037 | 17.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | 0.019 | 0.024 | 20.435 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | VAL | 0 | -0.019 | -0.020 | 22.307 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LEU | 0 | 0.006 | 0.008 | 19.852 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | LEU | 0 | -0.007 | 0.019 | 16.686 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | VAL | 0 | 0.009 | 0.007 | 19.722 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASP | -1 | -0.873 | -0.937 | 22.790 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | THR | 0 | -0.053 | -0.042 | 16.574 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | PHE | 0 | 0.015 | -0.016 | 16.904 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ARG | 1 | 0.749 | 0.845 | 20.414 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLN | 0 | -0.045 | -0.021 | 21.023 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ALA | 0 | -0.023 | -0.009 | 17.914 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLY | 0 | -0.005 | 0.008 | 19.675 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLN | 0 | -0.124 | -0.057 | 17.894 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ARG | 1 | 0.893 | 0.934 | 21.102 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | VAL | 0 | -0.051 | -0.016 | 22.443 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ASP | -1 | -0.779 | -0.851 | 19.553 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLY | 0 | 0.025 | -0.001 | 21.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ALA | 0 | -0.006 | 0.004 | 16.055 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | SER | 0 | -0.015 | -0.041 | 17.968 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ARG | 1 | 0.817 | 0.882 | 19.434 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLY | 0 | 0.038 | 0.021 | 20.199 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LYS | 1 | 0.840 | 0.912 | 12.312 | 1.860 | 1.860 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | LEU | 0 | -0.014 | 0.004 | 18.690 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | 0.017 | -0.005 | 22.075 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLY | 0 | -0.006 | 0.003 | 20.117 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | CYS | 0 | -0.054 | -0.029 | 20.006 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.018 | -0.014 | 22.212 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ARG | 1 | 0.782 | 0.858 | 25.166 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | LEU | 0 | -0.031 | -0.004 | 20.878 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PHE | 0 | -0.031 | -0.003 | 25.279 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLN | 0 | 0.070 | 0.034 | 27.877 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | PRO | 0 | 0.059 | 0.024 | 31.159 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.034 | 0.017 | 33.883 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.874 | -0.932 | 29.414 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | PRO | 0 | -0.002 | -0.015 | 32.907 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | VAL | 0 | 0.031 | 0.018 | 28.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ARG | 1 | 0.765 | 0.855 | 29.253 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LYS | 1 | 0.899 | 0.961 | 30.294 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ARG | 1 | 0.889 | 0.945 | 28.278 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | PHE | 0 | 0.003 | -0.008 | 23.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | 0.051 | 0.023 | 28.384 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.876 | 0.943 | 30.516 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | GLU | -1 | -0.794 | -0.880 | 27.870 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | MET | 0 | 0.013 | 0.029 | 25.760 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ILE | 0 | 0.012 | 0.004 | 27.486 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.839 | -0.891 | 30.746 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | TRP | 0 | -0.002 | -0.007 | 22.510 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | SER | 0 | -0.011 | -0.024 | 28.034 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LYS | 1 | 0.880 | 0.954 | 28.856 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LYS | 1 | 0.828 | 0.904 | 30.095 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | PHE | 0 | 0.007 | -0.007 | 25.033 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | GLY | 0 | 0.063 | 0.035 | 26.853 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ASP | -1 | -0.905 | -0.936 | 29.058 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | TYR | 0 | 0.020 | 0.007 | 31.977 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | PRO | 0 | 0.059 | 0.034 | 33.842 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ALA | 0 | 0.010 | 0.001 | 35.871 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLY | 0 | -0.030 | -0.010 | 32.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASP | -1 | -0.737 | -0.866 | 28.856 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | PRO | 0 | 0.020 | 0.011 | 31.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLU | -1 | -0.861 | -0.931 | 26.837 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | LEU | 0 | -0.008 | -0.013 | 25.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | HIS | 1 | 0.815 | 0.889 | 29.818 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | HIS | 0 | 0.032 | 0.039 | 32.146 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | VAL | 0 | 0.007 | 0.011 | 28.423 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | VAL | 0 | 0.006 | 0.007 | 30.780 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLY | 0 | 0.013 | 0.009 | 32.894 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | THR | 0 | -0.054 | -0.044 | 33.181 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LEU | 0 | 0.010 | 0.003 | 30.043 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | TYR | 0 | -0.013 | -0.008 | 34.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | VAL | 0 | -0.020 | -0.011 | 37.731 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | GLU | -1 | -0.822 | -0.895 | 33.223 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLU | -1 | -0.794 | -0.869 | 34.339 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLY | 0 | 0.017 | 0.024 | 38.661 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLU | -1 | -0.912 | -0.940 | 39.607 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | PHE | 0 | 0.043 | -0.011 | 41.590 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | GLU | -1 | -0.770 | -0.866 | 43.542 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ALA | 0 | -0.032 | 0.000 | 39.373 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | ALA | 0 | 0.017 | -0.003 | 39.095 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLU | -1 | -0.739 | -0.816 | 40.174 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | LYS | 1 | 0.772 | 0.860 | 41.115 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | HIS | 0 | -0.012 | 0.018 | 34.947 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LEU | 0 | 0.043 | 0.023 | 37.425 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | VAL | 0 | -0.022 | 0.001 | 39.457 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | -0.063 | -0.026 | 37.847 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | GLY | 0 | 0.020 | 0.014 | 35.782 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | THR | 0 | -0.013 | -0.004 | 32.725 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | LYS | 1 | 0.813 | 0.870 | 35.412 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | GLU | -1 | -0.703 | -0.843 | 34.821 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | SER | 0 | -0.021 | -0.030 | 36.671 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | PRO | 0 | 0.001 | 0.008 | 38.902 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLU | -1 | -0.809 | -0.876 | 41.486 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | VAL | 0 | -0.017 | -0.010 | 37.587 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | LEU | 0 | 0.012 | 0.014 | 41.047 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ALA | 0 | 0.010 | 0.006 | 43.387 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ARG | 1 | 0.854 | 0.895 | 43.129 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | MET | 0 | -0.046 | 0.018 | 42.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | GLH | 0 | -0.036 | -0.068 | 45.006 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | TYR | 0 | -0.060 | -0.053 | 48.314 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.797 | -0.903 | 46.070 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | TRP | 0 | -0.052 | -0.005 | 47.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | TYR | 0 | -0.056 | -0.048 | 50.026 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | LYS | 1 | 0.789 | 0.885 | 49.861 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.100 | -0.053 | 48.573 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | ASP | -1 | -0.813 | -0.865 | 54.113 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | GLU | -1 | -0.873 | -0.925 | 57.071 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | SER | 0 | 0.014 | 0.010 | 59.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | HIS | 0 | -0.021 | -0.021 | 60.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | THR | 0 | 0.037 | 0.005 | 57.950 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ALA | 0 | 0.021 | 0.018 | 56.408 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | PRO | 0 | -0.028 | -0.035 | 55.860 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | LEU | 0 | 0.026 | 0.021 | 56.122 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | TYR | 0 | -0.013 | -0.027 | 51.262 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | CYS | 0 | -0.075 | -0.017 | 51.304 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ALA | 0 | 0.019 | -0.005 | 51.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ARG | 1 | 0.786 | 0.853 | 48.409 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | -0.006 | 0.007 | 47.558 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | VAL | 0 | -0.027 | -0.016 | 47.694 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LEU | 0 | -0.004 | -0.009 | 49.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | PRO | 0 | 0.030 | 0.011 | 46.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | TYR | 0 | -0.015 | -0.024 | 41.406 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LEU | 0 | -0.029 | -0.002 | 46.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | LEU | 0 | 0.030 | 0.023 | 48.767 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | VAL | 0 | -0.053 | -0.009 | 43.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | ALA | 0 | 0.010 | 0.006 | 44.766 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ASN | 0 | 0.015 | 0.018 | 41.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | VAL | 0 | 0.070 | 0.020 | 45.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ARG | 1 | 0.854 | 0.932 | 40.892 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | ALA | 0 | -0.005 | 0.011 | 43.154 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ALA | 0 | 0.060 | 0.023 | 45.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ASN | 0 | -0.002 | -0.006 | 48.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | THR | 0 | -0.007 | -0.006 | 44.231 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | ALA | 0 | 0.035 | 0.021 | 46.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | TYR | 0 | 0.022 | -0.004 | 47.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.795 | 0.924 | 50.109 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ILE | 0 | -0.012 | 0.017 | 45.552 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | PHE | 0 | 0.021 | 0.014 | 48.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | THR | 0 | -0.035 | -0.041 | 50.981 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | SER | 0 | -0.050 | -0.040 | 50.669 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | ALA | 0 | -0.025 | -0.011 | 49.722 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | LEU | 0 | 0.033 | 0.018 | 51.673 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | VAL | 0 | -0.036 | -0.023 | 55.250 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLU | -1 | -0.865 | -0.918 | 51.315 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.816 | -0.880 | 53.256 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | ASN | 0 | -0.039 | -0.008 | 54.989 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | LYS | 1 | 0.794 | 0.869 | 54.692 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | GLY | 0 | -0.004 | 0.010 | 60.118 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | LEU | 0 | -0.041 | -0.009 | 60.241 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | THR | 0 | -0.021 | -0.018 | 63.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | VAL | 0 | 0.006 | 0.003 | 59.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | GLN | 0 | -0.024 | -0.012 | 63.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ASN | 0 | -0.014 | -0.028 | 59.252 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | ILE | 0 | -0.025 | -0.005 | 61.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | GLY | 0 | 0.018 | 0.012 | 58.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | SER | 0 | -0.021 | -0.008 | 56.610 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | GLN | 0 | 0.065 | 0.026 | 55.312 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | SER | 0 | -0.056 | -0.039 | 51.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ALA | 0 | -0.020 | -0.015 | 51.624 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | GLU | -1 | -0.755 | -0.842 | 52.064 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | LEU | 0 | -0.001 | -0.007 | 55.427 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | ARG | 1 | 0.901 | 0.955 | 53.240 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | ILE | 0 | -0.013 | -0.007 | 59.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | PHE | 0 | 0.090 | 0.023 | 57.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | PRO | 0 | -0.026 | -0.002 | 63.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | SER | 0 | 0.013 | 0.013 | 65.427 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | LEU | 0 | 0.030 | 0.024 | 60.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | PRO | 0 | 0.018 | 0.010 | 63.147 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | LEU | 0 | 0.054 | 0.017 | 61.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | LEU | 0 | 0.023 | 0.008 | 56.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | ASN | 0 | 0.011 | -0.001 | 59.681 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | PHE | 0 | 0.008 | 0.008 | 59.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ILE | 0 | 0.033 | 0.017 | 55.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | SER | 0 | -0.010 | -0.008 | 57.639 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | MET | 0 | 0.015 | 0.007 | 58.981 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | LEU | 0 | 0.000 | 0.025 | 56.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | LEU | 0 | -0.013 | -0.012 | 52.724 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | LEU | 0 | -0.008 | 0.000 | 56.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | SER | 0 | -0.045 | -0.035 | 58.921 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | VAL | 0 | -0.005 | -0.007 | 53.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | GLN | 0 | -0.061 | -0.030 | 55.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | LYS | 1 | 0.898 | 0.938 | 56.495 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | GLY | 0 | 0.060 | 0.043 | 58.680 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | SER | 0 | -0.025 | -0.001 | 59.719 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | PRO | 0 | 0.054 | 0.012 | 63.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | ASP | -1 | -0.851 | -0.920 | 64.722 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | LEU | 0 | 0.005 | 0.013 | 63.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | PHE | 0 | 0.032 | 0.021 | 59.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | ARG | 1 | 0.848 | 0.907 | 64.004 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | GLN | 0 | 0.007 | 0.004 | 67.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | LEU | 0 | -0.044 | -0.010 | 61.787 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | LYS | 1 | 0.905 | 0.942 | 63.033 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | SER | 0 | -0.010 | 0.016 | 66.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | LYS | 1 | 0.900 | 0.940 | 68.104 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | TYR | 0 | 0.036 | 0.008 | 65.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | GLU | -1 | -0.883 | -0.918 | 67.474 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | ALA | 0 | 0.026 | 0.010 | 68.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ASN | 0 | -0.022 | -0.029 | 66.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | LEU | 0 | -0.050 | -0.025 | 62.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | ASN | 0 | -0.054 | -0.039 | 65.042 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | GLU | -1 | -0.882 | -0.934 | 66.905 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | LEU | 0 | -0.024 | -0.002 | 60.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | ASN | 0 | -0.045 | -0.030 | 62.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | GLY | 0 | 0.062 | 0.043 | 62.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | ILE | 0 | -0.053 | -0.020 | 57.590 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | TRP | 0 | 0.014 | -0.008 | 56.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | ASP | -1 | -0.847 | -0.928 | 57.785 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | THR | 0 | 0.009 | -0.006 | 55.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | ALA | 0 | -0.015 | -0.005 | 53.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | LEU | 0 | -0.018 | -0.017 | 55.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | GLU | -1 | -0.807 | -0.878 | 58.122 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | LEU | 0 | 0.004 | 0.006 | 52.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | ILE | 0 | 0.000 | 0.001 | 53.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | ALA | 0 | 0.000 | -0.006 | 55.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 283 | GLU | -1 | -0.850 | -0.929 | 56.554 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 284 | MET | 0 | -0.090 | -0.045 | 49.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 285 | TYR | 0 | -0.071 | -0.055 | 50.214 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 286 | PHE | 0 | -0.056 | -0.027 | 56.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 287 | GLY | 0 | 0.023 | 0.025 | 59.002 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 288 | ILE | 0 | -0.099 | -0.050 | 60.560 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 289 | GLN | 0 | -0.026 | -0.015 | 59.145 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 290 | ARG | 1 | 0.849 | 0.906 | 55.711 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 291 | PRO | 0 | -0.017 | -0.010 | 61.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 292 | ARG | 1 | 0.917 | 0.962 | 62.773 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 293 | GLN | 0 | 0.014 | 0.016 | 58.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 294 | SER | 0 | -0.041 | -0.028 | 63.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 295 | ASN | 0 | 0.021 | -0.002 | 64.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 296 | PRO | 0 | 0.076 | 0.030 | 66.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 297 | LEU | 0 | 0.030 | 0.029 | 67.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 298 | LEU | 0 | 0.012 | -0.003 | 66.939 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 299 | ASP | -1 | -0.868 | -0.929 | 69.858 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 300 | MET | 0 | -0.011 | -0.002 | 72.500 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 301 | MET | 0 | -0.022 | -0.020 | 70.297 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 302 | GLY | 0 | 0.009 | 0.002 | 74.283 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 303 | SER | 0 | -0.044 | -0.024 | 75.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 304 | LEU | 0 | -0.039 | -0.008 | 78.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 305 | PHE | 0 | -0.025 | 0.005 | 78.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 306 | GLY | 0 | -0.062 | -0.032 | 79.680 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 308 | GLY | 0 | 0.061 | 0.023 | 87.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 309 | GLY | 0 | 0.026 | -0.003 | 86.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 310 | GLY | 0 | 0.065 | 0.042 | 86.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 310 | GLY | 0 | 0.037 | 0.006 | 82.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 311 | ALA | 0 | 0.010 | 0.011 | 81.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 312 | PRO | 0 | 0.058 | 0.038 | 78.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 313 | SER | 0 | -0.012 | 0.008 | 78.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 314 | LYS | 1 | 0.904 | 0.949 | 79.149 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 315 | ALA | 0 | -0.012 | -0.005 | 77.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 316 | ALA | 0 | 0.033 | 0.002 | 79.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 317 | LEU | 0 | -0.023 | 0.009 | 74.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 318 | ARG | 1 | 0.837 | 0.902 | 77.357 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 319 | ARG | 1 | 0.954 | 0.977 | 75.971 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 320 | ILE | 0 | 0.009 | 0.008 | 80.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 321 | ASP | -1 | -0.911 | -0.952 | 82.909 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 322 | THR | 0 | -0.032 | -0.023 | 85.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 323 | PRO | 0 | -0.003 | 0.008 | 87.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |