FMODB ID: 76NMK
Calculation Name: 5EPD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5EPD
Chain ID: A
UniProt ID: A0A0A0
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 351 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5448085.83096 |
---|---|
FMO2-HF: Nuclear repulsion | 5317702.678464 |
FMO2-HF: Total energy | -130383.152496 |
FMO2-MP2: Total energy | -130770.826275 |
3D Structure
Ligand structure
Ligand Interaction
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:5:THR)
Summations of interaction energy for
fragment #1(A:5:THR)
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. |
-8.387 | -3.624 | 8.664 | -4.94 | -8.487 | -0.017 |
Interaction energy analysis for fragmet #1(A:5:THR)
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 | 7 | PHE | 0 | 0.028 | 0.007 | 2.327 | -4.087 | -0.954 | 0.595 | -1.444 | -2.284 | -0.002 |
4 | A | 8 | GLN | 0 | -0.031 | 0.004 | 2.179 | -3.623 | -3.344 | 8.044 | -3.024 | -5.299 | -0.018 |
5 | A | 9 | PRO | 0 | 0.012 | -0.002 | 4.514 | 0.511 | 0.549 | -0.001 | -0.017 | -0.021 | 0.000 |
6 | A | 10 | THR | 0 | -0.020 | -0.007 | 6.480 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | SER | 0 | -0.007 | 0.012 | 8.601 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | LEU | 0 | -0.020 | -0.002 | 12.125 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | GLY | 0 | 0.023 | 0.005 | 14.572 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ALA | 0 | -0.019 | -0.006 | 17.181 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ILE | 0 | -0.011 | 0.008 | 16.015 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | THR | 0 | -0.004 | -0.006 | 12.621 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | LEU | 0 | -0.020 | -0.024 | 10.630 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | 0.048 | 0.018 | 10.250 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | ASN | 0 | -0.037 | -0.021 | 6.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ARG | 1 | 0.924 | 0.956 | 3.505 | -3.591 | -2.872 | 0.010 | -0.270 | -0.458 | 0.002 |
17 | A | 21 | ILE | 0 | -0.025 | 0.002 | 7.452 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | VAL | 0 | -0.011 | -0.010 | 10.055 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | MET | 0 | -0.040 | -0.004 | 13.587 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ALA | 0 | 0.020 | 0.003 | 16.754 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | PRO | 0 | 0.007 | 0.025 | 18.808 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | -0.056 | -0.035 | 20.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | THR | 0 | 0.014 | -0.004 | 24.704 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | ARG | 1 | 0.816 | 0.892 | 25.699 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASN | 0 | -0.046 | -0.022 | 30.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ARG | 1 | 0.858 | 0.929 | 31.056 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | ALA | 0 | -0.043 | -0.006 | 34.063 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | GLY | 0 | 0.019 | 0.001 | 35.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ALA | 0 | 0.029 | -0.008 | 38.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | GLY | 0 | 0.028 | 0.013 | 40.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | PHE | 0 | 0.000 | 0.022 | 37.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | VAL | 0 | 0.014 | 0.024 | 36.087 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | PRO | 0 | 0.002 | 0.012 | 31.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLY | 0 | 0.079 | 0.043 | 33.447 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | GLU | -1 | -0.962 | -0.988 | 32.958 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | LEU | 0 | 0.005 | -0.002 | 31.142 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | THR | 0 | 0.001 | 0.006 | 28.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ALA | 0 | 0.027 | 0.018 | 27.070 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | GLY | 0 | 0.033 | 0.010 | 25.803 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | TYR | 0 | 0.004 | 0.022 | 24.062 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | TYR | 0 | 0.018 | -0.026 | 22.006 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | ALA | 0 | 0.015 | -0.003 | 20.946 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | GLN | 0 | -0.083 | -0.066 | 20.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ARG | 1 | 0.798 | 0.897 | 18.016 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ALA | 0 | -0.020 | -0.006 | 16.816 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | SER | 0 | -0.045 | -0.020 | 13.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | ALA | 0 | -0.006 | -0.011 | 12.143 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLY | 0 | -0.021 | 0.013 | 11.142 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | LEU | 0 | -0.008 | -0.014 | 11.913 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | -0.006 | 0.001 | 15.162 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ILE | 0 | -0.018 | -0.010 | 17.989 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | SER | 0 | -0.019 | -0.021 | 20.523 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | GLU | -1 | -0.885 | -0.926 | 23.980 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ALA | 0 | 0.026 | 0.027 | 26.339 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | THR | 0 | -0.012 | -0.005 | 28.194 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | GLN | 0 | -0.039 | 0.000 | 30.942 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ILE | 0 | 0.033 | 0.008 | 33.221 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | SER | 0 | -0.010 | -0.013 | 35.534 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLN | 0 | -0.048 | -0.037 | 38.503 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLN | 0 | 0.079 | 0.046 | 40.983 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.003 | 0.022 | 37.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | GLN | 0 | 0.010 | -0.005 | 36.093 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | GLY | 0 | 0.023 | 0.039 | 36.334 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | TYR | 0 | 0.007 | 0.007 | 33.264 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | GLN | 0 | 0.037 | 0.011 | 36.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | ASP | -1 | -0.871 | -0.926 | 36.622 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | THR | 0 | 0.006 | -0.008 | 32.892 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | PRO | 0 | -0.020 | -0.002 | 30.981 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | GLY | 0 | -0.010 | -0.005 | 33.801 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ILE | 0 | -0.026 | -0.008 | 31.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | TYR | 0 | 0.016 | 0.001 | 34.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | THR | 0 | -0.008 | 0.004 | 38.039 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | GLN | 0 | 0.015 | -0.013 | 38.226 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ALA | 0 | 0.017 | 0.010 | 38.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | GLN | 0 | -0.006 | -0.001 | 35.491 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | ILE | 0 | 0.032 | 0.034 | 34.074 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ASP | -1 | -0.788 | -0.901 | 33.628 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | GLY | 0 | -0.074 | -0.043 | 34.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | TRP | 0 | 0.007 | -0.024 | 27.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | LYS | 1 | 0.789 | 0.913 | 29.321 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | LYS | 1 | 0.888 | 0.946 | 29.662 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | VAL | 0 | -0.019 | -0.004 | 25.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | THR | 0 | -0.003 | -0.017 | 25.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | ALA | 0 | -0.020 | -0.001 | 24.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ALA | 0 | -0.041 | -0.026 | 25.526 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | VAL | 0 | 0.016 | 0.006 | 19.838 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | HIS | 1 | 0.829 | 0.903 | 20.581 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | LYS | 1 | 0.925 | 0.970 | 21.614 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | LYS | 1 | 0.860 | 0.936 | 19.145 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | GLY | 0 | -0.004 | 0.003 | 17.595 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLY | 0 | 0.037 | 0.031 | 16.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ARG | 1 | 0.841 | 0.908 | 16.129 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | ILE | 0 | -0.022 | -0.020 | 18.192 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | VAL | 0 | 0.012 | 0.045 | 19.762 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | LEU | 0 | 0.041 | 0.019 | 22.217 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLN | 0 | -0.052 | -0.033 | 23.372 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | LEU | 0 | 0.020 | 0.014 | 25.885 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | TRP | 0 | -0.031 | -0.031 | 29.297 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | HIS | 0 | 0.068 | 0.020 | 31.379 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | VAL | 0 | 0.003 | 0.003 | 33.646 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | GLY | 0 | 0.030 | 0.015 | 35.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | ARG | 1 | 0.907 | 0.926 | 37.116 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ILE | 0 | -0.071 | -0.015 | 33.852 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | SER | 0 | 0.030 | -0.027 | 37.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | HIS | 0 | 0.048 | 0.014 | 40.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | VAL | 0 | 0.036 | 0.021 | 43.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | ASN | 0 | -0.039 | -0.025 | 45.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | LEU | 0 | -0.013 | 0.008 | 39.612 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | GLN | 0 | -0.033 | -0.013 | 41.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | PRO | 0 | 0.005 | -0.008 | 44.051 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ASN | 0 | -0.041 | -0.024 | 47.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | GLY | 0 | 0.006 | 0.022 | 49.027 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | GLY | 0 | -0.023 | -0.011 | 48.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | 0.012 | -0.006 | 47.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | PRO | 0 | 0.000 | 0.012 | 41.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | VAL | 0 | 0.007 | 0.019 | 40.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ALA | 0 | 0.025 | 0.006 | 40.284 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | PRO | 0 | 0.004 | 0.032 | 38.704 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | SER | 0 | 0.025 | -0.001 | 41.716 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ALA | 0 | 0.000 | 0.010 | 43.601 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ILE | 0 | 0.031 | 0.020 | 42.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ARG | 1 | 0.839 | 0.906 | 42.540 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | ALA | 0 | -0.054 | -0.017 | 38.085 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLU | -1 | -0.786 | -0.866 | 39.621 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | VAL | 0 | -0.038 | -0.022 | 35.151 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | LYS | 1 | 0.830 | 0.896 | 37.820 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | THR | 0 | -0.015 | -0.024 | 37.049 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | PHE | 0 | -0.039 | -0.008 | 36.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | VAL | 0 | 0.054 | 0.009 | 38.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ASN | 0 | -0.036 | -0.023 | 41.527 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ASN | 0 | -0.038 | -0.015 | 41.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | GLY | 0 | 0.030 | 0.021 | 41.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | PHE | 0 | -0.036 | -0.024 | 35.757 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | VAL | 0 | -0.006 | 0.008 | 40.926 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | ASP | -1 | -0.825 | -0.896 | 41.508 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | VAL | 0 | 0.005 | 0.006 | 38.784 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | SER | 0 | -0.021 | -0.019 | 42.145 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | GLU | -1 | -0.852 | -0.942 | 44.035 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | PRO | 0 | -0.050 | -0.005 | 42.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | ARG | 1 | 0.788 | 0.850 | 45.204 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ALA | 0 | -0.054 | -0.035 | 45.078 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | LEU | 0 | -0.025 | -0.008 | 41.146 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLU | -1 | -0.802 | -0.897 | 45.401 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | LEU | 0 | -0.020 | -0.011 | 44.938 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | GLU | -1 | -0.906 | -0.967 | 45.630 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | GLU | -1 | -0.795 | -0.869 | 44.870 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | LEU | 0 | -0.025 | 0.002 | 40.876 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ALA | 0 | 0.041 | 0.014 | 40.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | GLY | 0 | 0.030 | 0.016 | 41.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ILE | 0 | -0.005 | -0.004 | 37.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | VAL | 0 | -0.012 | -0.017 | 36.132 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | ASP | -1 | -0.815 | -0.880 | 36.704 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | ASP | -1 | -0.782 | -0.878 | 37.752 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | PHE | 0 | -0.008 | -0.024 | 31.051 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | ARG | 1 | 0.746 | 0.854 | 33.378 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | LYS | 1 | 0.848 | 0.918 | 34.303 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | ALA | 0 | -0.021 | -0.017 | 33.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | ALA | 0 | 0.023 | 0.019 | 29.938 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | ALA | 0 | 0.045 | 0.021 | 30.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ASN | 0 | -0.023 | -0.030 | 33.006 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | SER | 0 | -0.022 | -0.023 | 28.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | ILE | 0 | -0.012 | -0.011 | 26.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | GLU | -1 | -0.790 | -0.865 | 29.610 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | ALA | 0 | -0.036 | -0.032 | 30.499 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | GLY | 0 | -0.001 | 0.024 | 28.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | PHE | 0 | -0.062 | -0.037 | 24.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | ASP | -1 | -0.806 | -0.879 | 20.580 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | GLY | 0 | 0.025 | 0.009 | 22.060 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | VAL | 0 | -0.035 | -0.025 | 23.550 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | GLU | -1 | -0.741 | -0.847 | 20.106 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | VAL | 0 | 0.031 | 0.007 | 23.926 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | HIS | 0 | 0.023 | -0.005 | 25.618 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | GLY | 0 | 0.002 | 0.003 | 26.187 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | ALA | 0 | -0.029 | -0.009 | 24.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | ASN | 0 | -0.047 | -0.048 | 25.117 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | GLY | 0 | 0.034 | 0.025 | 28.427 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | TYR | 0 | 0.020 | 0.022 | 29.022 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | LEU | 0 | 0.031 | 0.015 | 32.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | LEU | 0 | 0.003 | -0.007 | 30.172 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | GLU | -1 | -0.765 | -0.893 | 28.611 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | GLN | 0 | -0.120 | -0.072 | 32.009 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | PHE | 0 | -0.002 | 0.008 | 35.448 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | ALA | 0 | 0.054 | 0.037 | 31.829 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | LYS | 1 | 0.786 | 0.883 | 28.488 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | ASP | -1 | -0.783 | -0.884 | 34.735 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | GLY | 0 | -0.038 | -0.011 | 37.071 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | ALA | 0 | -0.088 | -0.043 | 37.462 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | ASN | 0 | -0.094 | -0.064 | 38.362 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | MET | 0 | 0.009 | -0.011 | 40.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | ARG | 1 | 0.718 | 0.841 | 42.330 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | THR | 0 | -0.002 | -0.016 | 44.647 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | ASP | -1 | -0.795 | -0.865 | 44.685 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | THR | 0 | 0.036 | -0.005 | 43.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | TYR | 0 | -0.062 | -0.048 | 39.095 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | GLY | 0 | 0.046 | 0.024 | 40.203 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | GLY | 0 | 0.040 | 0.028 | 41.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | SER | 0 | -0.060 | -0.052 | 39.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | VAL | 0 | 0.020 | 0.023 | 33.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLU | -1 | -0.841 | -0.917 | 35.554 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | ASN | 0 | -0.014 | -0.011 | 36.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | ARG | 1 | 0.869 | 0.953 | 35.823 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | ALA | 0 | -0.020 | -0.010 | 32.658 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | ARG | 1 | 0.832 | 0.922 | 33.591 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | LEU | 0 | 0.056 | 0.031 | 35.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | MET | 0 | -0.012 | 0.005 | 28.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | LEU | 0 | 0.003 | 0.008 | 29.526 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | GLU | -1 | -0.813 | -0.890 | 31.953 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | VAL | 0 | -0.013 | -0.005 | 31.103 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | THR | 0 | -0.022 | -0.035 | 26.808 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | ALA | 0 | 0.003 | 0.006 | 29.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | ALA | 0 | -0.005 | 0.003 | 31.665 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | VAL | 0 | -0.023 | -0.017 | 28.146 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | ALA | 0 | 0.014 | 0.004 | 27.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | GLN | 0 | -0.064 | -0.027 | 28.874 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | GLU | -1 | -0.883 | -0.913 | 32.010 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | ILE | 0 | -0.067 | -0.037 | 26.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | GLY | 0 | 0.065 | 0.049 | 26.874 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | PRO | 0 | 0.027 | 0.003 | 24.536 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | GLU | -1 | -0.892 | -0.951 | 21.203 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | ARG | 1 | 0.888 | 0.939 | 21.084 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | THR | 0 | -0.020 | -0.010 | 23.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | GLY | 0 | 0.035 | 0.025 | 21.252 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | ILE | 0 | -0.037 | -0.017 | 21.734 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | ARG | 1 | 0.813 | 0.907 | 18.896 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | ILE | 0 | -0.011 | -0.011 | 22.105 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | 0.049 | 0.020 | 22.455 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | PRO | 0 | 0.000 | 0.010 | 23.134 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | VAL | 0 | -0.013 | 0.004 | 25.292 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | SER | 0 | -0.045 | -0.024 | 26.582 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | PRO | 0 | 0.031 | 0.018 | 28.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | ALA | 0 | 0.020 | -0.005 | 29.628 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | ASN | 0 | -0.014 | -0.006 | 32.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | GLY | 0 | -0.002 | 0.004 | 32.137 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | ILE | 0 | -0.038 | -0.004 | 32.820 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | SER | 0 | 0.063 | 0.046 | 33.549 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | CYS | 0 | 0.012 | -0.012 | 32.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | SER | 0 | -0.052 | -0.046 | 33.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | ASP | -1 | -0.809 | -0.879 | 32.467 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | PRO | 0 | 0.007 | -0.005 | 28.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | GLN | 0 | 0.014 | 0.001 | 24.645 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | THR | 0 | 0.003 | -0.029 | 28.785 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | GLN | 0 | -0.040 | -0.007 | 30.935 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | TYR | 0 | 0.019 | -0.028 | 25.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | ASP | -1 | -0.751 | -0.834 | 26.124 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | TYR | 0 | 0.030 | 0.018 | 27.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | ILE | 0 | -0.019 | -0.017 | 26.690 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | VAL | 0 | 0.014 | 0.002 | 22.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | ASP | -1 | -0.816 | -0.880 | 25.159 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LYS | 1 | 0.854 | 0.927 | 27.197 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 254 | LEU | 0 | -0.014 | -0.006 | 24.269 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | ASP | -1 | -0.764 | -0.853 | 22.083 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | ALA | 0 | -0.056 | -0.019 | 24.496 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | LEU | 0 | -0.066 | -0.029 | 27.294 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | GLY | 0 | -0.041 | -0.016 | 24.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | ILE | 0 | -0.075 | -0.035 | 22.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | ALA | 0 | 0.014 | 0.008 | 18.621 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | TYR | 0 | -0.055 | -0.063 | 16.823 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | ILE | 0 | 0.020 | 0.032 | 18.057 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | HIS | 0 | -0.028 | -0.025 | 17.181 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | VAL | 0 | 0.013 | 0.003 | 17.375 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 265 | VAL | 0 | -0.034 | -0.017 | 17.861 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 266 | GLU | -1 | -0.851 | -0.884 | 15.806 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 277 | PRO | 0 | 0.001 | -0.025 | 26.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 278 | PHE | 0 | -0.017 | 0.000 | 22.787 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 279 | ASP | -1 | -0.782 | -0.884 | 21.749 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 280 | TYR | 0 | 0.046 | -0.018 | 18.361 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 281 | GLY | 0 | 0.025 | 0.019 | 18.185 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 282 | SER | 0 | -0.074 | -0.053 | 19.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 283 | LEU | 0 | -0.010 | -0.007 | 20.367 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 284 | ARG | 1 | 0.796 | 0.859 | 11.381 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 285 | ARG | 1 | 0.814 | 0.909 | 17.982 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 286 | ARG | 1 | 0.745 | 0.858 | 20.045 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 287 | PHE | 0 | -0.045 | 0.000 | 17.910 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 288 | SER | 0 | -0.055 | -0.052 | 18.594 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 289 | ARG | 1 | 0.865 | 0.939 | 16.669 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 290 | THR | 0 | -0.016 | -0.015 | 12.863 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 291 | TYR | 0 | -0.025 | -0.038 | 13.459 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 292 | ILE | 0 | -0.027 | -0.019 | 12.495 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 293 | ALA | 0 | 0.057 | 0.034 | 12.162 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 294 | ASN | 0 | -0.041 | -0.026 | 13.556 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 295 | ASN | 0 | 0.056 | 0.025 | 13.572 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 296 | GLY | 0 | -0.026 | -0.012 | 16.560 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 297 | PHE | 0 | 0.002 | -0.012 | 15.333 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 298 | ASP | -1 | -0.820 | -0.940 | 12.646 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 299 | LEU | 0 | -0.006 | 0.025 | 6.305 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 300 | GLU | -1 | -0.901 | -0.945 | 7.809 | 0.966 | 0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 301 | LEU | 0 | 0.015 | 0.009 | 9.125 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 302 | ALA | 0 | 0.012 | 0.023 | 8.578 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 303 | THR | 0 | -0.015 | -0.026 | 3.615 | 0.595 | 0.996 | 0.016 | -0.152 | -0.264 | 0.001 |
290 | A | 304 | SER | 0 | -0.065 | -0.034 | 5.483 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 305 | HIS | 0 | 0.009 | -0.015 | 8.263 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 306 | LEU | 0 | -0.056 | -0.025 | 4.173 | -0.195 | -0.002 | 0.000 | -0.033 | -0.161 | 0.000 |
293 | A | 307 | ALA | 0 | -0.057 | -0.026 | 5.472 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 308 | ASP | -1 | -0.865 | -0.913 | 6.338 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 309 | GLY | 0 | 0.008 | 0.018 | 8.673 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 310 | ARG | 1 | 0.800 | 0.886 | 10.357 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 311 | ALA | 0 | -0.031 | -0.016 | 9.937 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 312 | ASP | -1 | -0.764 | -0.846 | 8.447 | 1.337 | 1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 313 | LEU | 0 | -0.026 | -0.006 | 7.912 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 314 | ILE | 0 | 0.018 | 0.015 | 7.993 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 315 | ALA | 0 | 0.008 | 0.010 | 10.564 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 316 | PHE | 0 | 0.045 | 0.026 | 9.975 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 317 | GLY | 0 | 0.057 | 0.007 | 15.420 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 318 | ARG | 1 | 0.968 | 0.964 | 19.230 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 319 | PRO | 0 | 0.051 | 0.036 | 16.504 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 320 | PHE | 0 | 0.122 | 0.054 | 13.330 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 321 | ILE | 0 | -0.088 | -0.027 | 18.611 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 322 | ALA | 0 | 0.008 | -0.003 | 21.744 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 323 | ASN | 0 | -0.006 | 0.016 | 17.590 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 324 | PRO | 0 | 0.015 | 0.000 | 17.789 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 325 | ASP | -1 | -0.761 | -0.876 | 15.980 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 326 | LEU | 0 | 0.012 | 0.007 | 13.138 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 327 | VAL | 0 | 0.010 | 0.011 | 8.713 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 328 | GLU | -1 | -0.740 | -0.862 | 9.933 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 329 | ARG | 1 | 0.813 | 0.916 | 11.701 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 330 | LEU | 0 | -0.038 | -0.008 | 8.901 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 331 | GLN | 0 | -0.046 | -0.025 | 6.126 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 332 | SER | 0 | -0.058 | -0.047 | 8.590 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 333 | GLY | 0 | 0.023 | 0.023 | 11.347 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 334 | ALA | 0 | -0.054 | -0.008 | 12.604 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 335 | PRO | 0 | 0.024 | 0.002 | 15.571 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 336 | LEU | 0 | -0.022 | -0.015 | 14.514 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 337 | ALA | 0 | -0.035 | -0.019 | 18.462 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 338 | GLU | -1 | -0.868 | -0.940 | 21.345 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 339 | VAL | 0 | -0.059 | -0.033 | 22.973 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 340 | ASN | 0 | 0.013 | 0.005 | 25.413 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 341 | ALA | 0 | 0.027 | -0.020 | 29.141 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 342 | ALA | 0 | 0.007 | 0.004 | 29.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 343 | LYS | 1 | 0.915 | 0.978 | 31.139 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 344 | ILE | 0 | 0.007 | 0.026 | 27.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 345 | PHE | 0 | -0.014 | 0.003 | 29.337 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 346 | GLY | 0 | 0.066 | 0.042 | 32.733 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 347 | GLY | 0 | -0.032 | -0.015 | 34.093 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 348 | SER | 0 | 0.015 | -0.005 | 35.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 349 | ALA | 0 | 0.070 | 0.024 | 31.890 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 350 | ALA | 0 | -0.001 | -0.001 | 30.946 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 351 | GLY | 0 | -0.011 | -0.015 | 29.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 352 | TYR | 0 | -0.032 | -0.024 | 27.754 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 353 | THR | 0 | 0.002 | -0.015 | 26.217 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 354 | ASP | -1 | -0.855 | -0.905 | 27.547 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 355 | TYR | 0 | 0.003 | 0.021 | 23.786 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 356 | PRO | 0 | -0.001 | 0.020 | 24.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 357 | ARG | 1 | 0.834 | 0.896 | 16.554 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 358 | PHE | 0 | 0.027 | -0.001 | 18.577 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 359 | SER | 0 | -0.029 | -0.052 | 20.587 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 360 | GLU | -1 | -0.929 | -0.924 | 22.864 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 361 | THR | 0 | -0.043 | -0.035 | 23.392 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 362 | THR | 0 | 0.020 | 0.015 | 23.389 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 363 | SER | 0 | -0.067 | -0.037 | 26.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 364 | ASP | -1 | -0.886 | -0.937 | 27.856 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 365 | ASN | 0 | -0.071 | -0.025 | 29.753 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |