FMODB ID: RY9R8
Calculation Name: 5WCE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5WCE
Chain ID: A
UniProt ID: P0CAU5
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 372 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5492990.131855 |
---|---|
FMO2-HF: Nuclear repulsion | 5351960.536175 |
FMO2-HF: Total energy | -141029.59568 |
FMO2-MP2: Total energy | -141443.798165 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-20.842 | -1.233 | 10.363 | -9.889 | -20.084 | -0.048 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | LEU | 0 | 0.035 | 0.032 | 2.600 | -1.975 | 1.213 | 1.038 | -1.254 | -2.972 | -0.001 |
4 | A | 4 | THR | 0 | -0.001 | -0.005 | 5.144 | 0.038 | 0.085 | -0.001 | -0.004 | -0.041 | 0.000 |
5 | A | 5 | ILE | 0 | -0.003 | 0.005 | 7.140 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLU | -1 | -0.859 | -0.916 | 9.247 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ARG | 1 | 0.898 | 0.946 | 12.206 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | -0.019 | -0.008 | 13.496 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.034 | 0.016 | 12.474 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | 0.016 | 0.012 | 7.482 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.045 | -0.033 | 10.858 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.975 | 0.990 | 13.667 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | 0.069 | 0.051 | 11.088 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.031 | -0.022 | 8.474 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.052 | -0.040 | 12.242 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | HIS | 0 | -0.049 | -0.038 | 15.670 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | 0.018 | 0.018 | 11.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLN | 0 | 0.033 | 0.020 | 13.987 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.054 | -0.025 | 15.448 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.035 | 0.041 | 17.123 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | -0.022 | 0.009 | 15.130 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.800 | -0.903 | 18.544 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.911 | 0.942 | 20.793 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.820 | 0.909 | 22.363 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASN | 0 | 0.016 | -0.002 | 19.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.004 | 0.007 | 22.035 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ILE | 0 | 0.034 | 0.016 | 19.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.011 | 0.001 | 17.448 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ILE | 0 | 0.047 | 0.023 | 13.160 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.010 | 0.015 | 14.556 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.017 | -0.006 | 15.827 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ASN | 0 | -0.077 | -0.047 | 10.570 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ILE | 0 | -0.038 | -0.010 | 7.943 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.015 | 0.012 | 7.726 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | -0.040 | -0.028 | 2.996 | -1.146 | -0.338 | 0.133 | -0.200 | -0.741 | -0.001 |
36 | A | 36 | SER | 0 | 0.002 | -0.006 | 4.558 | 0.650 | 1.155 | 0.019 | -0.164 | -0.359 | -0.001 |
37 | A | 37 | ALA | 0 | 0.027 | 0.010 | 2.193 | -0.592 | -0.300 | 1.965 | -0.683 | -1.576 | 0.000 |
38 | A | 38 | GLU | -1 | -0.918 | -0.977 | 4.179 | -1.235 | -1.086 | 0.001 | -0.015 | -0.134 | 0.000 |
39 | A | 39 | GLY | 0 | -0.008 | 0.008 | 6.933 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.895 | -0.941 | 9.503 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ARG | 1 | 0.846 | 0.899 | 9.335 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.016 | 0.003 | 4.144 | -0.300 | 0.149 | 0.066 | -0.102 | -0.413 | 0.000 |
43 | A | 43 | SER | 0 | 0.016 | 0.002 | 7.158 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | PHE | 0 | -0.033 | -0.028 | 7.320 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | 0.028 | 0.021 | 9.664 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ALA | 0 | 0.024 | 0.002 | 11.598 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | 0.022 | -0.014 | 14.233 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.764 | -0.864 | 17.656 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.036 | -0.024 | 20.418 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASP | -1 | -0.857 | -0.895 | 22.189 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | -0.020 | -0.015 | 21.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLU | -1 | -0.904 | -0.944 | 16.333 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | -0.027 | -0.006 | 16.645 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | -0.010 | -0.010 | 12.853 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ASP | -1 | -0.768 | -0.889 | 12.973 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.887 | -0.928 | 11.350 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | 0.016 | -0.002 | 10.851 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | PHE | 0 | -0.061 | -0.025 | 10.820 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | -0.035 | -0.024 | 7.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLN | 0 | 0.025 | 0.023 | 9.331 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.017 | -0.014 | 4.597 | -0.493 | -0.373 | -0.001 | -0.008 | -0.110 | 0.000 |
62 | A | 62 | ASP | -1 | -0.908 | -0.950 | 6.019 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | -0.051 | -0.038 | 2.941 | -0.237 | 0.783 | 0.196 | -0.374 | -0.842 | 0.000 |
64 | A | 64 | PRO | 0 | 0.043 | 0.036 | 2.394 | -6.186 | -3.886 | 2.437 | -2.528 | -2.210 | -0.027 |
65 | A | 65 | GLY | 0 | -0.018 | -0.025 | 2.734 | -2.114 | 0.199 | 0.515 | -1.132 | -1.696 | -0.010 |
66 | A | 66 | GLN | 0 | 0.008 | 0.001 | 3.116 | -1.265 | 0.587 | 0.291 | -0.737 | -1.406 | -0.010 |
67 | A | 67 | ILE | 0 | -0.028 | -0.006 | 2.407 | -2.380 | -1.367 | 1.950 | -0.453 | -2.510 | 0.003 |
68 | A | 68 | THR | 0 | 0.027 | -0.002 | 5.743 | -0.115 | -0.001 | -0.001 | -0.006 | -0.107 | 0.000 |
69 | A | 69 | ALA | 0 | 0.021 | -0.002 | 6.463 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | PRO | 0 | 0.013 | 0.013 | 8.323 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | 0.056 | 0.036 | 10.870 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | HIS | 1 | 0.834 | 0.897 | 12.160 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | THR | 0 | -0.008 | -0.007 | 12.753 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | 0.027 | 0.029 | 6.492 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | TYR | 0 | 0.048 | 0.023 | 10.748 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLU | -1 | -0.848 | -0.936 | 13.169 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.055 | -0.021 | 11.561 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | 0.039 | 0.010 | 9.973 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ARG | 1 | 0.853 | 0.923 | 13.121 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.877 | 0.945 | 16.567 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.045 | 0.003 | 12.082 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | PRO | 0 | 0.008 | -0.002 | 16.719 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.876 | -0.948 | 17.945 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | -0.042 | -0.033 | 18.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | -0.069 | -0.010 | 15.048 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.835 | -0.913 | 12.374 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | -0.100 | -0.071 | 7.993 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | SER | 0 | -0.018 | 0.006 | 7.280 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.004 | -0.012 | 2.794 | -0.441 | 0.282 | 0.387 | -0.185 | -0.926 | 0.000 |
90 | A | 90 | SER | 0 | 0.029 | 0.009 | 3.680 | -1.825 | -1.372 | 0.021 | -0.212 | -0.262 | -0.001 |
91 | A | 91 | PHE | 0 | -0.018 | 0.017 | 2.392 | -1.221 | 1.141 | 1.010 | -1.099 | -2.273 | 0.004 |
92 | A | 92 | SER | 0 | -0.002 | -0.016 | 2.623 | 0.805 | 2.225 | 0.221 | -0.613 | -1.028 | -0.004 |
93 | A | 93 | GLY | 0 | -0.001 | 0.004 | 4.355 | -0.466 | -0.432 | -0.001 | -0.016 | -0.017 | 0.000 |
94 | A | 94 | ASP | -1 | -1.015 | -1.006 | 7.951 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.833 | -0.915 | 9.582 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.047 | 0.022 | 8.670 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ARG | 1 | 0.790 | 0.882 | 9.186 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | 0.054 | 0.035 | 3.037 | -0.555 | -0.108 | 0.117 | -0.104 | -0.461 | 0.000 |
99 | A | 99 | VAL | 0 | -0.025 | -0.033 | 5.898 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | 0.012 | 0.017 | 6.493 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLN | 0 | -0.013 | -0.018 | 8.481 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | 0.078 | 0.039 | 10.593 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.009 | 0.021 | 13.302 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ARG | 1 | 0.924 | 0.943 | 16.608 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | SER | 0 | 0.009 | 0.022 | 15.158 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.928 | 0.953 | 11.705 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | -0.011 | -0.005 | 11.046 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.010 | 0.005 | 10.264 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LEU | 0 | -0.028 | -0.015 | 8.680 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | -0.011 | -0.004 | 9.531 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | VAL | 0 | 0.019 | 0.012 | 6.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LEU | 0 | -0.055 | -0.017 | 9.864 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PRO | 0 | 0.047 | 0.037 | 9.925 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | 0.056 | 0.016 | 7.875 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLY | 0 | -0.046 | -0.015 | 9.961 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASP | -1 | -0.911 | -0.949 | 13.051 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | -0.057 | -0.029 | 12.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | PRO | 0 | -0.036 | -0.018 | 14.340 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | 0.023 | 0.025 | 15.966 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | MET | 0 | -0.009 | 0.016 | 17.756 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.011 | -0.008 | 19.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | SER | 0 | 0.048 | -0.004 | 21.786 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASP | -1 | -0.908 | -0.937 | 23.597 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | -0.046 | -0.036 | 26.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.070 | -0.016 | 24.949 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | 0.032 | 0.024 | 29.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | -0.001 | -0.010 | 29.397 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.834 | 0.904 | 22.718 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ILE | 0 | -0.009 | 0.019 | 29.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | 0.044 | 0.032 | 31.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.054 | -0.033 | 31.646 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ASP | -1 | -0.790 | -0.900 | 32.290 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | THR | 0 | 0.026 | -0.016 | 29.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASN | 0 | 0.019 | 0.007 | 32.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.920 | -0.960 | 35.010 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | LEU | 0 | -0.032 | -0.024 | 30.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ILE | 0 | -0.005 | -0.009 | 30.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.816 | 0.911 | 33.841 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LEU | 0 | -0.045 | -0.019 | 36.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.005 | 0.006 | 30.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ASP | -1 | -0.835 | -0.904 | 34.263 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LYS | 1 | 0.914 | 0.983 | 36.682 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | THR | 0 | 0.002 | -0.024 | 38.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ARG | 1 | 0.974 | 0.979 | 30.302 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PHE | 0 | -0.047 | -0.021 | 36.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ALA | 0 | -0.008 | -0.001 | 38.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ILE | 0 | -0.053 | -0.009 | 34.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | SER | 0 | 0.046 | 0.034 | 38.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.017 | -0.023 | 35.421 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.935 | -0.961 | 35.381 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLU | -1 | -0.825 | -0.920 | 31.301 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | THR | 0 | -0.030 | 0.005 | 33.426 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.825 | 0.889 | 28.357 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.028 | 0.015 | 35.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | TYR | 0 | 0.074 | 0.015 | 37.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LEU | 0 | -0.018 | -0.006 | 39.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.058 | -0.028 | 34.941 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | GLY | 0 | 0.031 | -0.018 | 34.134 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.014 | 0.004 | 34.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | TYR | 0 | -0.009 | -0.002 | 35.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | VAL | 0 | 0.014 | 0.003 | 34.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | HIS | 0 | 0.050 | 0.052 | 37.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | THR | 0 | 0.031 | 0.023 | 39.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | VAL | 0 | 0.011 | 0.007 | 42.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASN | 0 | -0.034 | -0.005 | 45.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.873 | -0.955 | 48.766 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLY | 0 | -0.032 | -0.018 | 50.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | GLY | 0 | -0.028 | -0.006 | 52.821 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.891 | -0.947 | 47.145 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | THR | 0 | -0.050 | -0.025 | 43.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LYS | 1 | 0.926 | 0.984 | 44.001 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | 0.023 | 0.006 | 36.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ARG | 1 | 0.770 | 0.857 | 40.677 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | 0.013 | 0.006 | 37.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | -0.001 | -0.012 | 39.550 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ALA | 0 | -0.011 | 0.007 | 38.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | -0.014 | -0.047 | 40.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ASP | -1 | -0.771 | -0.878 | 41.387 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.040 | -0.015 | 42.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | HIS | 0 | -0.040 | -0.016 | 45.023 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ARG | 1 | 0.813 | 0.897 | 42.202 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | LEU | 0 | -0.036 | 0.006 | 44.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ALA | 0 | 0.001 | 0.008 | 42.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | LEU | 0 | -0.026 | -0.005 | 43.049 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | 0.041 | 0.018 | 40.780 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLU | -1 | -0.877 | -0.935 | 41.841 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | MET | 0 | 0.022 | 0.032 | 37.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | PRO | 0 | 0.057 | 0.030 | 42.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ALA | 0 | -0.033 | -0.027 | 40.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | PRO | 0 | 0.020 | 0.019 | 36.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLU | -1 | -0.928 | -0.969 | 38.386 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLY | 0 | -0.004 | -0.008 | 36.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.003 | 0.000 | 36.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | -0.011 | -0.010 | 37.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.028 | -0.017 | 40.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ILE | 0 | -0.015 | 0.014 | 35.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | PRO | 0 | -0.038 | -0.017 | 35.611 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLY | 0 | 0.008 | -0.007 | 36.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | VAL | 0 | 0.011 | 0.004 | 33.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.028 | -0.002 | 35.294 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | VAL | 0 | 0.032 | 0.015 | 29.840 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | PRO | 0 | 0.011 | 0.017 | 28.989 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ARG | 1 | 0.898 | 0.939 | 30.224 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LYS | 1 | 0.737 | 0.836 | 22.176 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | THR | 0 | 0.027 | -0.011 | 25.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ILE | 0 | 0.036 | 0.025 | 26.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ALA | 0 | -0.054 | -0.020 | 27.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLU | -1 | -0.825 | -0.920 | 21.985 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ALA | 0 | 0.024 | 0.005 | 24.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ARG | 1 | 0.784 | 0.873 | 25.834 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ARG | 1 | 0.824 | 0.896 | 22.087 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | LEU | 0 | -0.006 | -0.003 | 19.550 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | MET | 0 | -0.032 | -0.014 | 23.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLU | -1 | -0.921 | -0.944 | 26.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | SER | 0 | -0.092 | -0.043 | 22.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ALA | 0 | -0.054 | -0.007 | 24.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | GLY | 0 | 0.023 | 0.009 | 25.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | GLU | -1 | -0.901 | -0.954 | 27.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | THR | 0 | -0.045 | -0.012 | 29.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | VAL | 0 | -0.033 | -0.008 | 26.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASP | -1 | -0.850 | -0.923 | 26.130 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | LEU | 0 | -0.042 | -0.023 | 27.023 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | GLN | 0 | -0.052 | -0.034 | 25.307 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | VAL | 0 | 0.025 | 0.002 | 29.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | SER | 0 | 0.049 | 0.030 | 30.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | PRO | 0 | 0.002 | -0.021 | 32.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | GLN | 0 | -0.010 | 0.000 | 30.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | LYS | 1 | 0.845 | 0.915 | 24.258 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | VAL | 0 | 0.021 | 0.018 | 27.426 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ARG | 1 | 0.838 | 0.882 | 19.325 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | PHE | 0 | 0.036 | 0.021 | 24.326 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLU | -1 | -0.786 | -0.859 | 21.536 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | PHE | 0 | 0.012 | -0.001 | 21.667 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | GLY | 0 | -0.004 | -0.011 | 21.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | ALA | 0 | -0.005 | 0.004 | 16.154 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | ALA | 0 | 0.044 | 0.038 | 16.612 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ALA | 0 | -0.030 | -0.016 | 17.974 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LEU | 0 | -0.028 | -0.004 | 18.891 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | THR | 0 | 0.020 | 0.010 | 20.177 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | SER | 0 | -0.010 | -0.025 | 22.297 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | LYS | 1 | 0.935 | 0.969 | 25.036 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | VAL | 0 | -0.007 | 0.029 | 27.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ILE | 0 | -0.069 | -0.052 | 31.186 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | ASP | -1 | -0.956 | -0.954 | 33.983 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | GLY | 0 | 0.039 | -0.001 | 35.965 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ALA | 0 | -0.056 | -0.014 | 39.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | PHE | 0 | 0.042 | 0.006 | 39.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | PRO | 0 | 0.014 | 0.014 | 42.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ASP | -1 | -0.786 | -0.865 | 46.039 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | TYR | 0 | -0.002 | -0.047 | 44.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | MET | 0 | -0.052 | -0.030 | 47.445 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | ARG | 1 | 0.861 | 0.891 | 50.864 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | VAL | 0 | -0.006 | 0.014 | 49.857 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | ILE | 0 | -0.032 | -0.002 | 48.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | PRO | 0 | -0.004 | 0.009 | 52.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ARG | 1 | 0.822 | 0.905 | 52.080 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | ASP | -1 | -0.878 | -0.938 | 57.849 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | ASN | 0 | -0.129 | -0.075 | 58.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ALA | 0 | 0.032 | 0.014 | 61.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | LYS | 1 | 0.890 | 0.965 | 63.636 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | ILE | 0 | -0.007 | -0.008 | 60.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.014 | 0.029 | 59.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | THR | 0 | -0.002 | -0.001 | 58.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | LEU | 0 | -0.017 | -0.003 | 55.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | ASP | -1 | -0.827 | -0.910 | 56.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ASN | 0 | 0.021 | -0.022 | 49.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | ASP | -1 | -0.823 | -0.902 | 51.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.007 | -0.005 | 53.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | PHE | 0 | 0.023 | -0.002 | 54.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | ALA | 0 | 0.050 | 0.022 | 50.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LYS | 1 | 0.840 | 0.905 | 51.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | ALA | 0 | 0.017 | 0.028 | 53.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | VAL | 0 | -0.034 | -0.026 | 52.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASP | -1 | -0.964 | -0.986 | 49.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ARG | 1 | 0.829 | 0.884 | 52.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | VAL | 0 | -0.060 | -0.024 | 55.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ALA | 0 | 0.013 | -0.020 | 52.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | THR | 0 | -0.010 | 0.005 | 52.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ILE | 0 | -0.076 | -0.016 | 53.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | SER | 0 | -0.046 | -0.023 | 53.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ALA | 0 | 0.031 | 0.018 | 50.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | GLU | -1 | -0.830 | -0.894 | 49.176 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | LYS | 1 | 0.861 | 0.902 | 44.899 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.037 | -0.011 | 47.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ARG | 1 | 0.921 | 0.953 | 48.620 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | SER | 0 | 0.014 | 0.006 | 52.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | VAL | 0 | -0.012 | -0.001 | 54.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | LYS | 1 | 0.919 | 0.956 | 56.849 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | LEU | 0 | 0.034 | 0.020 | 57.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | ALA | 0 | -0.033 | -0.022 | 61.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | VAL | 0 | 0.004 | 0.013 | 62.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | GLU | -1 | -0.917 | -0.969 | 65.385 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | -0.007 | -0.004 | 67.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | GLY | 0 | 0.003 | 0.010 | 68.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ARG | 1 | 0.909 | 0.971 | 65.748 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | ILE | 0 | 0.005 | 0.004 | 60.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | THR | 0 | 0.014 | 0.010 | 63.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | LEU | 0 | -0.010 | -0.003 | 57.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | THR | 0 | -0.059 | -0.045 | 60.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | VAL | 0 | 0.018 | 0.025 | 55.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | ARG | 1 | 0.920 | 0.950 | 58.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | ASN | 0 | 0.043 | 0.028 | 56.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | MET | 0 | -0.055 | -0.040 | 55.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | GLU | -1 | -0.951 | -0.969 | 56.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | ALA | 0 | -0.040 | -0.028 | 60.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLY | 0 | -0.003 | 0.017 | 60.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | GLN | 0 | -0.073 | -0.046 | 61.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | ALA | 0 | 0.012 | 0.012 | 59.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | VAL | 0 | -0.011 | -0.027 | 61.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | GLU | -1 | -0.764 | -0.853 | 59.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | GLU | -1 | -0.971 | -0.970 | 62.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | VAL | 0 | -0.022 | -0.014 | 59.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | GLU | -1 | -0.862 | -0.933 | 62.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | VAL | 0 | -0.090 | -0.051 | 61.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | ASP | -1 | -0.921 | -0.943 | 63.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | TYR | 0 | -0.061 | -0.089 | 64.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | ASP | -1 | -0.885 | -0.948 | 66.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | GLY | 0 | -0.009 | 0.010 | 68.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | GLU | -1 | -0.987 | -0.998 | 69.813 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | PRO | 0 | 0.039 | 0.026 | 68.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | PHE | 0 | -0.064 | -0.019 | 62.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | GLU | -1 | -0.928 | -0.971 | 64.487 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | ILE | 0 | -0.014 | 0.003 | 58.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | GLY | 0 | 0.008 | 0.010 | 58.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | PHE | 0 | 0.042 | 0.021 | 53.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | ASN | 0 | 0.048 | 0.025 | 48.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | ALA | 0 | 0.064 | 0.011 | 50.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | ARG | 1 | 0.922 | 0.979 | 43.713 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | TYR | 0 | 0.025 | 0.011 | 44.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | LEU | 0 | 0.021 | 0.022 | 47.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | LEU | 0 | -0.010 | -0.017 | 47.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | ASP | -1 | -0.850 | -0.925 | 43.571 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | VAL | 0 | -0.015 | -0.004 | 45.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 334 | CYS | 0 | -0.022 | -0.007 | 47.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 335 | GLY | 0 | -0.016 | -0.007 | 44.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 336 | GLN | 0 | -0.026 | -0.012 | 40.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 337 | ILE | 0 | -0.097 | -0.022 | 44.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 338 | ALA | 0 | -0.009 | -0.017 | 45.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 339 | GLY | 0 | -0.017 | -0.004 | 47.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 340 | PRO | 0 | -0.020 | -0.014 | 50.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 341 | GLN | 0 | -0.002 | -0.004 | 53.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 342 | ALA | 0 | 0.019 | 0.022 | 52.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 343 | GLU | -1 | -0.793 | -0.863 | 54.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 344 | PHE | 0 | -0.002 | -0.007 | 53.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 345 | ARG | 1 | 0.824 | 0.882 | 56.947 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 346 | PHE | 0 | 0.059 | 0.028 | 58.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 347 | ALA | 0 | 0.035 | 0.011 | 60.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 348 | ASP | -1 | -0.846 | -0.923 | 62.616 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 349 | PRO | 0 | -0.001 | -0.027 | 61.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 350 | ALA | 0 | -0.040 | -0.009 | 60.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 351 | SER | 0 | -0.037 | -0.018 | 58.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 352 | PRO | 0 | -0.012 | -0.017 | 53.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 353 | THR | 0 | -0.012 | 0.002 | 54.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 354 | LEU | 0 | -0.004 | -0.001 | 52.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 355 | VAL | 0 | -0.009 | -0.004 | 51.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 356 | VAL | 0 | -0.015 | -0.026 | 51.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 357 | ASP | -1 | -0.728 | -0.868 | 48.380 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 358 | PRO | 0 | -0.051 | -0.029 | 51.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 359 | VAL | 0 | -0.055 | -0.026 | 49.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 360 | ASP | -1 | -0.811 | -0.890 | 45.130 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 361 | PRO | 0 | 0.017 | 0.008 | 48.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 362 | GLY | 0 | -0.010 | 0.003 | 46.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 363 | VAL | 0 | -0.022 | -0.018 | 44.041 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 364 | LYS | 1 | 0.916 | 0.958 | 46.555 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 365 | TYR | 0 | -0.002 | -0.004 | 43.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 366 | VAL | 0 | 0.000 | 0.003 | 48.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 367 | LEU | 0 | -0.026 | -0.013 | 49.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 368 | MET | 0 | 0.022 | 0.013 | 50.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 369 | PRO | 0 | 0.003 | 0.026 | 53.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 370 | LEU | 0 | -0.043 | -0.022 | 52.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 371 | ARG | 1 | 0.958 | 0.976 | 56.773 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 372 | VAL | 0 | -0.014 | -0.009 | 58.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |