![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QY9QY
Calculation Name: 1J5X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J5X
Chain ID: A
UniProt ID: Q9WZS0
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 | 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 | 329 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5366253.08127 |
---|---|
FMO2-HF: Nuclear repulsion | 5236620.551014 |
FMO2-HF: Total energy | -129632.530256 |
FMO2-MP2: Total energy | -130014.680757 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031729/ligand_interaction/ligand_F031729.png)
Ligand Interaction
![ligand interaction](./Kdata/F031729/ligand_interaction/ligand_interaction_F031729.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:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-43.061 | -52.069 | 42.898 | -20.069 | -13.825 | -0.06 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | THR | 0 | 0.050 | -0.020 | 2.551 | -1.525 | 1.038 | 2.318 | -1.875 | -3.006 | 0.014 |
4 | A | 5 | LEU | 0 | 0.014 | 0.019 | 2.007 | -9.243 | -8.778 | 5.393 | -2.253 | -3.605 | 0.022 |
5 | A | 6 | LYS | 1 | 0.810 | 0.898 | 3.972 | -2.943 | -2.416 | 0.006 | -0.205 | -0.329 | 0.001 |
6 | A | 7 | GLU | -1 | -0.784 | -0.895 | 5.882 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ILE | 0 | 0.017 | 0.010 | 6.346 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | THR | 0 | -0.008 | -0.013 | 7.182 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.723 | -0.836 | 9.663 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLN | 0 | -0.074 | -0.052 | 11.386 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.836 | 0.927 | 12.719 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ASN | 0 | -0.022 | -0.034 | 11.064 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLU | -1 | -0.968 | -0.987 | 13.169 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LEU | 0 | 0.010 | 0.018 | 16.344 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.960 | 0.983 | 18.465 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | LYS | 1 | 0.994 | 1.006 | 18.619 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | PHE | 0 | 0.041 | 0.021 | 19.181 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | PHE | 0 | 0.036 | -0.004 | 21.224 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.891 | -0.967 | 23.721 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ASN | 0 | -0.087 | -0.054 | 24.048 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PHE | 0 | 0.005 | 0.014 | 23.793 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.031 | 0.014 | 23.848 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | -0.040 | -0.011 | 26.625 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ASN | 0 | -0.071 | -0.035 | 29.136 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LEU | 0 | -0.028 | -0.013 | 27.455 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.902 | -0.948 | 30.881 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.972 | 0.994 | 34.239 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | -0.068 | -0.058 | 32.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLU | -1 | -0.801 | -0.878 | 35.971 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ILE | 0 | 0.005 | -0.003 | 32.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.024 | 0.009 | 29.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | 0.006 | 0.008 | 33.419 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLU | -1 | -0.831 | -0.923 | 36.426 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ILE | 0 | -0.014 | -0.008 | 31.262 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLN | 0 | -0.038 | -0.017 | 35.761 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | LYS | 1 | 0.803 | 0.896 | 38.262 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASN | 0 | -0.093 | -0.060 | 38.137 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LEU | 0 | -0.008 | 0.009 | 36.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | THR | 0 | -0.008 | -0.004 | 38.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASP | -1 | -0.825 | -0.882 | 40.206 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLU | -1 | -0.881 | -0.957 | 37.963 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | VAL | 0 | -0.032 | -0.011 | 33.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | -0.017 | -0.010 | 33.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | PHE | 0 | 0.001 | 0.007 | 27.960 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | 0.016 | 0.009 | 28.160 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLY | 0 | 0.056 | 0.018 | 24.044 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | CYS | 0 | 0.003 | 0.009 | 21.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | 0.080 | 0.039 | 18.900 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | SER | 0 | 0.075 | 0.024 | 15.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.022 | -0.021 | 17.781 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | TYR | 0 | -0.041 | 0.006 | 20.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | 0.054 | 0.011 | 18.615 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | LEU | 0 | -0.039 | 0.004 | 19.500 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ALA | 0 | -0.003 | -0.001 | 21.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LEU | 0 | 0.022 | 0.006 | 25.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | THR | 0 | -0.034 | -0.023 | 23.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ILE | 0 | -0.044 | -0.016 | 25.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | SER | 0 | -0.005 | -0.004 | 27.139 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | TYR | 0 | 0.029 | 0.015 | 28.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | TYR | 0 | -0.052 | -0.072 | 28.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | PHE | 0 | 0.024 | -0.006 | 29.582 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLU | -1 | -0.954 | -0.943 | 32.901 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ARG | 1 | 0.776 | 0.865 | 32.200 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | -0.055 | -0.050 | 33.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | -0.031 | -0.012 | 34.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LYS | 1 | 0.823 | 0.941 | 37.858 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | 0.033 | 0.027 | 35.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ARG | 1 | 0.866 | 0.901 | 38.025 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.008 | -0.003 | 33.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LYS | 1 | 0.977 | 0.988 | 33.824 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ALA | 0 | 0.035 | 0.030 | 28.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.052 | -0.033 | 29.413 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | PRO | 0 | 0.044 | 0.020 | 26.598 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ALA | 0 | 0.025 | -0.003 | 26.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLY | 0 | 0.078 | 0.040 | 27.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLU | -1 | -0.911 | -0.963 | 29.235 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | -0.010 | -0.001 | 31.481 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.025 | -0.010 | 30.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | -0.052 | -0.031 | 30.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | -0.008 | 0.012 | 34.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LYS | 1 | 0.905 | 0.951 | 35.175 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | -0.037 | 0.000 | 34.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | -0.010 | -0.010 | 37.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.931 | -0.964 | 39.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LEU | 0 | -0.084 | -0.041 | 36.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.790 | -0.859 | 41.020 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLU | -1 | -0.811 | -0.905 | 43.002 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.724 | 0.813 | 42.620 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | 0.013 | 0.014 | 39.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LEU | 0 | -0.013 | 0.016 | 34.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ALA | 0 | -0.020 | -0.018 | 32.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | PHE | 0 | 0.019 | 0.020 | 28.216 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.016 | -0.016 | 27.697 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.021 | 0.007 | 22.226 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | SER | 0 | 0.001 | 0.018 | 21.028 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.859 | 0.907 | 11.055 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | THR | 0 | 0.037 | -0.008 | 16.491 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.045 | 0.012 | 18.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASN | 0 | 0.046 | -0.001 | 21.665 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | THR | 0 | -0.028 | -0.018 | 21.205 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | 0.063 | 0.032 | 23.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.875 | -0.950 | 24.962 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | 0.010 | 0.005 | 23.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | 0.003 | 0.008 | 26.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LEU | 0 | -0.034 | -0.015 | 29.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | -0.001 | -0.002 | 29.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ASN | 0 | 0.013 | 0.003 | 30.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.886 | -0.946 | 32.335 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | VAL | 0 | -0.034 | -0.010 | 34.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | -0.020 | -0.029 | 32.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.895 | 0.948 | 34.927 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | LYS | 1 | 0.867 | 0.939 | 38.112 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ARG | 1 | 0.843 | 0.913 | 39.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ASN | 0 | -0.029 | -0.017 | 41.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | HIS | 1 | 0.836 | 0.941 | 37.123 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.945 | 0.995 | 36.563 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | -0.047 | -0.045 | 32.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ILE | 0 | 0.032 | 0.012 | 29.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | -0.006 | -0.014 | 27.977 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | -0.035 | -0.003 | 22.540 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | THR | 0 | 0.002 | -0.009 | 21.399 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | -0.063 | -0.034 | 15.457 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.940 | -0.970 | 17.882 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | GLU | -1 | -0.919 | -0.960 | 21.440 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.950 | -0.967 | 24.252 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | -0.085 | -0.040 | 23.001 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.872 | 0.887 | 25.064 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | LEU | 0 | -0.024 | 0.003 | 24.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | -0.024 | -0.002 | 26.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LYS | 1 | 0.903 | 0.947 | 27.863 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLU | -1 | -0.787 | -0.861 | 30.407 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.074 | -0.006 | 30.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ASP | -1 | -0.805 | -0.907 | 32.146 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LEU | 0 | -0.054 | -0.023 | 33.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PRO | 0 | -0.010 | 0.018 | 29.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | 0.005 | 0.000 | 26.076 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | VAL | 0 | 0.010 | -0.003 | 23.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PHE | 0 | -0.025 | -0.024 | 20.567 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | PRO | 0 | -0.003 | 0.017 | 20.638 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | VAL | 0 | 0.002 | -0.012 | 15.056 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ARG | 1 | 0.971 | 0.981 | 13.709 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.708 | -0.824 | 10.445 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | GLU | -1 | -0.950 | -0.989 | 8.967 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ALA | 0 | -0.026 | 0.004 | 5.941 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ILE | 0 | 0.020 | 0.010 | 7.652 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | 0.035 | 0.028 | 7.762 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | MET | 0 | -0.069 | -0.013 | 9.106 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | 0.045 | 0.014 | 7.626 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | LYS | 1 | 0.841 | 0.920 | 10.910 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | SER | 0 | -0.040 | -0.059 | 12.928 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | PHE | 0 | 0.037 | 0.026 | 14.775 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | SER | 0 | 0.012 | -0.003 | 15.295 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | MET | 0 | -0.020 | -0.011 | 15.282 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ILE | 0 | 0.018 | 0.033 | 18.749 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | LEU | 0 | 0.018 | 0.003 | 20.341 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | LEU | 0 | -0.022 | -0.011 | 21.416 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | SER | 0 | -0.031 | -0.032 | 22.560 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | LEU | 0 | 0.000 | 0.002 | 24.905 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | MET | 0 | -0.036 | -0.012 | 25.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | PHE | 0 | 0.017 | 0.008 | 27.320 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | LEU | 0 | 0.013 | 0.001 | 28.950 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.023 | 0.015 | 30.694 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ASP | -1 | -0.748 | -0.859 | 31.900 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LYS | 1 | 0.861 | 0.943 | 32.940 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ILE | 0 | -0.030 | -0.011 | 34.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ALA | 0 | -0.033 | -0.014 | 36.693 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLY | 0 | 0.008 | 0.026 | 38.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.085 | -0.038 | 35.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | SER | 0 | 0.004 | -0.002 | 36.495 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | THR | 0 | 0.039 | 0.002 | 31.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLU | -1 | -0.954 | -0.977 | 31.367 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.909 | 0.935 | 30.416 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | PHE | 0 | -0.021 | 0.001 | 26.193 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | SER | 0 | 0.027 | 0.011 | 26.264 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.867 | -0.919 | 26.817 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.033 | -0.026 | 24.314 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | VAL | 0 | 0.019 | 0.005 | 21.798 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.044 | -0.023 | 21.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | TYR | 0 | -0.024 | -0.020 | 23.124 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | -0.008 | -0.003 | 18.122 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | PRO | 0 | -0.006 | -0.020 | 16.979 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLU | -1 | -0.857 | -0.916 | 17.430 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | 0.003 | 0.003 | 18.109 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | PHE | 0 | -0.003 | -0.007 | 9.577 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.824 | -0.899 | 14.943 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ILE | 0 | -0.004 | -0.006 | 16.192 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | SER | 0 | 0.019 | -0.021 | 15.401 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | TRP | 0 | -0.042 | -0.021 | 7.071 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LYS | 1 | 0.946 | 0.981 | 13.879 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | VAL | 0 | -0.098 | -0.043 | 16.697 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | -0.020 | -0.025 | 14.090 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | GLU | -1 | -0.907 | -0.945 | 13.289 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | LYS | 1 | 0.841 | 0.921 | 15.530 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ILE | 0 | -0.004 | 0.018 | 17.678 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | ASP | -1 | -0.851 | -0.923 | 18.074 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | 0.005 | -0.022 | 13.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | LYS | 1 | 0.855 | 0.942 | 14.526 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLU | -1 | -0.895 | -0.922 | 18.661 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | HIS | 0 | -0.047 | 0.027 | 19.858 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | ASP | -1 | -0.858 | -0.910 | 19.200 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HIS | 0 | -0.048 | -0.015 | 20.538 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | PHE | 0 | 0.016 | -0.001 | 14.929 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | 0.035 | 0.018 | 20.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | -0.019 | -0.020 | 16.976 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | LEU | 0 | -0.009 | -0.003 | 22.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | GLY | 0 | 0.081 | 0.031 | 25.501 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | MET | 0 | -0.011 | -0.008 | 27.022 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | SER | 0 | 0.010 | 0.010 | 29.104 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | GLU | -1 | -0.667 | -0.822 | 26.490 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | PHE | 0 | -0.048 | -0.041 | 24.748 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | PHE | 0 | -0.015 | 0.029 | 24.474 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | GLY | 0 | 0.061 | 0.033 | 24.162 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | VAL | 0 | -0.035 | -0.014 | 19.821 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | SER | 0 | -0.022 | -0.018 | 19.752 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | LEU | 0 | 0.010 | -0.001 | 20.476 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | GLU | -1 | -0.774 | -0.876 | 15.283 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | SER | 0 | -0.059 | -0.054 | 16.111 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | ALA | 0 | -0.001 | -0.001 | 15.818 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LEU | 0 | -0.003 | 0.010 | 14.887 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | LYS | 1 | 0.755 | 0.865 | 11.533 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | CYS | 0 | 0.005 | 0.012 | 11.438 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | ILE | 0 | -0.029 | 0.016 | 13.405 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | GLU | -1 | -0.891 | -0.972 | 11.133 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | MET | 0 | -0.076 | -0.029 | 7.375 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | SER | 0 | -0.050 | -0.024 | 8.645 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LEU | 0 | 0.017 | 0.036 | 11.218 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | THR | 0 | -0.017 | 0.000 | 14.312 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | PHE | 0 | 0.002 | 0.016 | 16.667 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | SER | 0 | -0.001 | -0.016 | 17.484 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.806 | -0.889 | 19.934 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | ALA | 0 | 0.008 | -0.002 | 22.324 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | TYR | 0 | -0.008 | -0.009 | 24.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | SER | 0 | 0.055 | 0.025 | 27.502 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | THR | 0 | 0.029 | -0.004 | 29.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LEU | 0 | 0.009 | -0.012 | 30.551 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | GLU | -1 | -0.902 | -0.959 | 31.880 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | TYR | 0 | 0.019 | 0.020 | 28.167 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ARG | 1 | 0.850 | 0.902 | 31.924 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | HIS | 0 | -0.043 | -0.012 | 35.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | GLY | 0 | 0.035 | 0.014 | 35.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | PRO | 0 | 0.004 | 0.007 | 29.971 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | LYS | 1 | 0.860 | 0.935 | 30.952 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | ALA | 0 | -0.027 | -0.001 | 32.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | LEU | 0 | -0.038 | -0.027 | 27.734 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | VAL | 0 | -0.079 | -0.021 | 29.132 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | LYS | 1 | 0.978 | 0.998 | 27.449 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | LYS | 1 | 1.006 | 1.011 | 27.508 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | GLY | 0 | 0.014 | 0.003 | 24.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | THR | 0 | -0.032 | -0.031 | 23.333 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | LEU | 0 | -0.048 | -0.011 | 18.611 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | VAL | 0 | 0.008 | -0.006 | 22.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | PHE | 0 | 0.010 | 0.006 | 16.996 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | MET | 0 | -0.035 | -0.023 | 22.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | GLN | 0 | 0.003 | 0.005 | 20.452 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | LYS | 1 | 0.728 | 0.851 | 25.348 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | VAL | 0 | 0.006 | 0.003 | 28.427 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | SER | 0 | -0.047 | -0.049 | 30.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | GLY | 0 | 0.003 | -0.004 | 33.975 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | MET | 0 | -0.006 | 0.017 | 33.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | ASP | -1 | -0.795 | -0.890 | 33.661 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | GLU | -1 | -0.919 | -0.958 | 35.022 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | GLN | 0 | 0.003 | -0.018 | 36.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | GLU | -1 | -0.766 | -0.886 | 31.078 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | LYS | 1 | 0.886 | 0.942 | 30.864 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | ARG | 1 | 0.865 | 0.934 | 34.347 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | LEU | 0 | 0.008 | -0.007 | 31.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | ARG | 1 | 0.828 | 0.901 | 27.152 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LYS | 1 | 0.951 | 0.992 | 31.797 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLU | -1 | -0.849 | -0.915 | 34.676 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.027 | 0.009 | 29.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | GLU | -1 | -0.830 | -0.903 | 29.957 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | SER | 0 | -0.132 | -0.065 | 31.976 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | LEU | 0 | -0.032 | -0.022 | 32.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLY | 0 | -0.035 | -0.024 | 31.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | ALA | 0 | -0.055 | -0.015 | 27.288 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | THR | 0 | 0.001 | -0.053 | 23.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | VAL | 0 | -0.046 | -0.035 | 25.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | LEU | 0 | -0.003 | 0.016 | 19.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | GLU | -1 | -0.820 | -0.897 | 23.952 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | VAL | 0 | -0.004 | -0.002 | 20.648 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | GLY | 0 | 0.058 | 0.002 | 23.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | GLU | -1 | -0.992 | -0.987 | 26.294 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | GLY | 0 | 0.020 | 0.002 | 29.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | GLY | 0 | -0.020 | -0.021 | 27.191 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | ASP | -1 | -0.822 | -0.886 | 23.465 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | ILE | 0 | -0.022 | 0.004 | 18.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | PRO | 0 | -0.006 | 0.012 | 22.573 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | VAL | 0 | 0.083 | 0.042 | 22.838 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | SER | 0 | 0.054 | 0.041 | 25.133 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | ASN | 0 | 0.039 | 0.018 | 27.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | ASP | -1 | -0.845 | -0.932 | 29.418 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | TRP | 0 | 0.050 | 0.015 | 28.309 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | LYS | 1 | 0.978 | 0.998 | 27.205 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | SER | 0 | -0.038 | -0.008 | 24.285 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | ALA | 0 | 0.023 | 0.002 | 22.768 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | PHE | 0 | -0.028 | -0.021 | 20.195 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | LEU | 0 | 0.002 | 0.000 | 18.445 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | ARG | 1 | 0.812 | 0.879 | 18.073 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | THR | 0 | 0.042 | 0.039 | 15.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | VAL | 0 | -0.026 | 0.000 | 13.271 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | PRO | 0 | 0.016 | 0.002 | 13.336 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | ALA | 0 | 0.057 | 0.039 | 14.296 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | GLN | 0 | 0.008 | 0.005 | 9.814 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | ILE | 0 | -0.007 | 0.006 | 9.464 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | LEU | 0 | 0.003 | 0.015 | 10.618 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | GLY | 0 | 0.026 | 0.008 | 10.666 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | TYR | 0 | 0.029 | -0.015 | 2.669 | -3.393 | -1.398 | 0.706 | -0.969 | -1.733 | 0.004 |
308 | A | 309 | GLN | 0 | -0.006 | -0.010 | 7.730 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | LYS | 1 | 0.854 | 0.927 | 9.853 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | ALA | 0 | 0.035 | 0.002 | 7.686 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | ILE | 0 | -0.039 | -0.005 | 4.998 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 313 | SER | 0 | -0.069 | -0.040 | 8.775 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | ARG | 1 | 0.770 | 0.842 | 11.961 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | GLY | 0 | -0.008 | 0.022 | 10.536 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | ILE | 0 | -0.030 | -0.019 | 8.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | SER | 0 | -0.029 | -0.019 | 4.541 | -0.210 | -0.151 | -0.001 | -0.003 | -0.056 | 0.000 |
317 | A | 318 | PRO | 0 | 0.062 | 0.023 | 3.174 | -0.328 | 0.160 | 0.020 | -0.179 | -0.330 | 0.001 |
318 | A | 319 | ASP | -1 | -0.789 | -0.823 | 1.501 | -26.453 | -41.662 | 34.457 | -14.541 | -4.707 | -0.102 |
319 | A | 320 | LYS | 1 | 0.851 | 0.927 | 4.422 | 1.951 | 2.055 | -0.001 | -0.044 | -0.059 | 0.000 |
320 | A | 321 | PRO | 0 | 0.043 | 0.036 | 7.830 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | PRO | 0 | 0.028 | 0.004 | 10.324 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | HIS | 0 | -0.011 | -0.029 | 13.807 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | LEU | 0 | -0.025 | 0.015 | 11.882 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | GLU | -1 | -0.915 | -0.951 | 13.876 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | LYS | 1 | 0.820 | 0.899 | 11.908 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | THR | 0 | -0.021 | 0.001 | 14.645 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | VAL | 0 | 0.055 | 0.045 | 18.339 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | VAL | 0 | 0.005 | -0.020 | 20.506 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | LEU | 0 | -0.012 | 0.003 | 23.864 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |