FMODB ID: G5R21
Calculation Name: 1SH0-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1SH0
Chain ID: B
UniProt ID: Q70ET3
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 503 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -9977985.7398 |
---|---|
FMO2-HF: Nuclear repulsion | 9779527.224793 |
FMO2-HF: Total energy | -198458.515008 |
FMO2-MP2: Total energy | -199032.945556 |
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(B:5:LYS)
Summations of interaction energy for
fragment #1(B:5:LYS)
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. |
-21.069 | -13.794 | 6.11 | -5.605 | -7.779 | -0.053 |
Interaction energy analysis for fragmet #1(B:5:LYS)
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 | B | 7 | THR | 0 | -0.020 | -0.018 | 3.830 | -1.370 | 0.479 | -0.025 | -1.022 | -0.801 | 0.002 |
4 | B | 8 | TYR | 0 | 0.008 | -0.034 | 6.849 | 1.823 | 1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 9 | CYS | 0 | -0.080 | -0.029 | 9.420 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 10 | GLY | 0 | 0.068 | 0.054 | 11.147 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 11 | ALA | 0 | 0.033 | 0.031 | 9.408 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 12 | PRO | 0 | -0.006 | -0.001 | 4.547 | -1.811 | -1.744 | -0.001 | -0.005 | -0.061 | 0.000 |
9 | B | 13 | ILE | 0 | -0.028 | -0.001 | 3.043 | 0.092 | 1.090 | 0.093 | -0.223 | -0.868 | -0.001 |
10 | B | 14 | LEU | 0 | -0.009 | -0.023 | 2.488 | -13.119 | -11.802 | 3.592 | -1.814 | -3.095 | -0.022 |
11 | B | 15 | GLY | 0 | -0.044 | -0.036 | 2.479 | -26.328 | -23.433 | 2.444 | -2.582 | -2.757 | -0.032 |
12 | B | 16 | PRO | 0 | 0.037 | 0.015 | 3.650 | 5.905 | 6.054 | 0.007 | 0.041 | -0.197 | 0.000 |
13 | B | 17 | GLY | 0 | -0.016 | 0.035 | 6.788 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 18 | SER | 0 | -0.092 | -0.061 | 10.023 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 19 | ALA | 0 | -0.006 | 0.011 | 12.950 | 1.687 | 1.687 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 20 | PRO | 0 | -0.001 | 0.009 | 15.760 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 21 | LYS | 1 | 0.950 | 0.958 | 18.674 | 14.001 | 14.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 22 | LEU | 0 | 0.018 | 0.013 | 17.864 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 23 | SER | 0 | -0.028 | -0.012 | 21.354 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 24 | THR | 0 | -0.031 | -0.028 | 25.111 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 25 | LYS | 1 | 0.814 | 0.916 | 27.497 | 10.755 | 10.755 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 26 | THR | 0 | -0.035 | -0.033 | 29.941 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 27 | LYS | 1 | 0.959 | 0.969 | 32.418 | 9.759 | 9.759 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 28 | PHE | 0 | -0.048 | -0.026 | 34.012 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 29 | TRP | 0 | 0.008 | 0.009 | 37.546 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 30 | ARG | 1 | 0.873 | 0.929 | 40.776 | 6.995 | 6.995 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 31 | SER | 0 | -0.053 | -0.037 | 43.876 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 32 | SER | 0 | 0.023 | 0.018 | 46.549 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 33 | THR | 0 | -0.063 | -0.062 | 48.386 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 34 | ALA | 0 | -0.003 | 0.018 | 50.590 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 35 | PRO | 0 | 0.020 | -0.001 | 49.516 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 36 | LEU | 0 | 0.002 | 0.003 | 42.531 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 37 | PRO | 0 | -0.014 | 0.005 | 47.216 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 38 | PRO | 0 | 0.067 | 0.031 | 45.722 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 39 | GLY | 0 | -0.011 | 0.004 | 42.772 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 40 | THR | 0 | -0.059 | -0.037 | 42.397 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 41 | TYR | 0 | -0.064 | -0.043 | 37.022 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 42 | GLU | -1 | -0.730 | -0.836 | 37.289 | -8.033 | -8.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 43 | PRO | 0 | -0.001 | 0.011 | 34.661 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 44 | ALA | 0 | 0.020 | 0.008 | 29.731 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 45 | TYR | 0 | -0.004 | -0.021 | 26.070 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 46 | LEU | 0 | -0.004 | -0.007 | 28.585 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 47 | GLY | 0 | 0.017 | 0.003 | 26.393 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 48 | GLY | 0 | -0.010 | -0.012 | 26.349 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 49 | LYS | 1 | 0.939 | 0.957 | 27.968 | 11.002 | 11.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 50 | ASP | -1 | -0.734 | -0.824 | 30.690 | -9.308 | -9.308 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 51 | PRO | 0 | 0.051 | 0.029 | 32.477 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 52 | ARG | 1 | 0.710 | 0.830 | 33.267 | 9.270 | 9.270 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 53 | VAL | 0 | -0.048 | -0.026 | 31.322 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 54 | LYS | 1 | 0.964 | 0.984 | 33.241 | 7.822 | 7.822 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 55 | GLY | 0 | 0.013 | 0.017 | 30.565 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 56 | GLY | 0 | 0.031 | 0.020 | 28.886 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 57 | PRO | 0 | 0.015 | 0.023 | 23.758 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 58 | SER | 0 | 0.038 | 0.019 | 19.913 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 59 | LEU | 0 | 0.041 | 0.011 | 21.947 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 60 | GLN | 0 | 0.109 | 0.042 | 16.791 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 61 | GLN | 0 | -0.098 | -0.035 | 17.577 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 62 | VAL | 0 | 0.019 | 0.005 | 19.479 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 63 | MET | 0 | -0.018 | -0.003 | 16.914 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 64 | ARG | 1 | 0.930 | 0.964 | 14.042 | 18.057 | 18.057 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 65 | ASP | -1 | -0.845 | -0.923 | 17.006 | -13.599 | -13.599 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 66 | GLN | 0 | -0.066 | -0.034 | 19.839 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 67 | LEU | 0 | 0.024 | 0.012 | 13.261 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 68 | LYS | 1 | 0.921 | 0.972 | 15.986 | 16.155 | 16.155 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 69 | PRO | 0 | -0.013 | 0.003 | 17.551 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 70 | PHE | 0 | -0.027 | -0.021 | 16.909 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 71 | THR | 0 | -0.056 | -0.035 | 12.625 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 72 | GLU | -1 | -0.908 | -0.948 | 15.486 | -14.037 | -14.037 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 73 | PRO | 0 | -0.026 | -0.015 | 18.423 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 74 | ARG | 1 | 0.776 | 0.895 | 19.373 | 14.034 | 14.034 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 75 | GLY | 0 | 0.022 | 0.011 | 22.048 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 76 | LYS | 1 | 0.831 | 0.899 | 24.900 | 8.689 | 8.689 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 77 | PRO | 0 | 0.026 | 0.024 | 25.694 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 78 | PRO | 0 | 0.001 | -0.006 | 28.268 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 79 | LYS | 1 | 0.965 | 0.991 | 31.644 | 7.428 | 7.428 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 80 | PRO | 0 | 0.055 | 0.021 | 30.950 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 81 | SER | 0 | 0.015 | 0.002 | 33.264 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 82 | VAL | 0 | -0.038 | -0.028 | 35.872 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 83 | LEU | 0 | 0.062 | 0.028 | 29.766 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 84 | GLU | -1 | -0.830 | -0.906 | 34.371 | -8.684 | -8.684 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 85 | ALA | 0 | -0.017 | -0.013 | 35.781 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 86 | ALA | 0 | 0.021 | 0.006 | 36.282 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 87 | LYS | 1 | 0.813 | 0.901 | 32.011 | 9.342 | 9.342 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 88 | LYS | 1 | 0.839 | 0.919 | 36.331 | 7.941 | 7.941 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 89 | THR | 0 | 0.022 | -0.016 | 39.555 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 90 | ILE | 0 | -0.031 | -0.009 | 36.110 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 91 | ILE | 0 | -0.016 | -0.009 | 35.954 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 92 | ASN | 0 | -0.049 | -0.031 | 39.724 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 93 | VAL | 0 | 0.007 | -0.001 | 42.494 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 94 | LEU | 0 | 0.001 | 0.000 | 37.909 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 95 | GLU | -1 | -0.820 | -0.909 | 42.021 | -7.377 | -7.377 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 96 | GLN | 0 | -0.091 | -0.032 | 43.990 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 97 | THR | 0 | -0.093 | -0.049 | 44.712 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 98 | ILE | 0 | -0.073 | -0.035 | 39.834 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 99 | ASP | -1 | -0.887 | -0.939 | 44.475 | -6.674 | -6.674 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 100 | PRO | 0 | -0.099 | -0.064 | 41.799 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 101 | PRO | 0 | -0.013 | 0.014 | 38.028 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 102 | ASP | -1 | -0.897 | -0.943 | 40.462 | -7.413 | -7.413 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 103 | LYS | 1 | 0.826 | 0.887 | 37.404 | 8.168 | 8.168 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 104 | TRP | 0 | -0.018 | 0.005 | 33.367 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 105 | SER | 0 | -0.022 | -0.037 | 35.230 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 106 | PHE | 0 | 0.064 | 0.009 | 29.375 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 107 | ALA | 0 | 0.063 | 0.033 | 33.612 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 108 | GLN | 0 | 0.075 | 0.061 | 36.238 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 109 | ALA | 0 | 0.025 | 0.025 | 31.212 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 110 | CYS | 0 | -0.063 | -0.016 | 31.578 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 111 | ALA | 0 | 0.006 | 0.001 | 32.683 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 112 | SER | 0 | -0.042 | -0.020 | 32.852 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 113 | LEU | 0 | -0.027 | -0.002 | 28.083 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 114 | ASP | -1 | -0.723 | -0.820 | 30.671 | -9.927 | -9.927 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 115 | LYS | 1 | 0.877 | 0.930 | 30.677 | 9.122 | 9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 116 | THR | 0 | -0.079 | -0.059 | 32.007 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 117 | THR | 0 | -0.039 | -0.050 | 27.176 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 118 | SER | 0 | -0.016 | -0.019 | 22.586 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 119 | SER | 0 | 0.054 | 0.033 | 22.056 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 120 | GLY | 0 | 0.016 | 0.016 | 20.239 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 121 | HIS | 0 | 0.041 | 0.050 | 12.281 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 122 | PRO | 0 | 0.023 | -0.003 | 15.343 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 123 | HIS | 0 | 0.029 | -0.014 | 16.886 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 124 | HIS | 0 | -0.038 | -0.020 | 15.896 | 1.326 | 1.326 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 125 | MET | 0 | 0.006 | 0.011 | 21.328 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 126 | ARG | 1 | 0.795 | 0.869 | 24.988 | 10.288 | 10.288 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 127 | LYS | 1 | 0.874 | 0.922 | 26.796 | 11.650 | 11.650 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 128 | ASN | 0 | -0.004 | -0.007 | 29.278 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 129 | ASP | -1 | -0.827 | -0.879 | 29.997 | -9.981 | -9.981 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 130 | CYS | 0 | -0.076 | -0.032 | 29.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 131 | TRP | 0 | 0.036 | 0.021 | 31.268 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 132 | ASN | 0 | 0.018 | 0.009 | 33.946 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 133 | GLY | 0 | 0.007 | 0.003 | 37.092 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 134 | GLU | -1 | -0.915 | -0.934 | 38.112 | -8.333 | -8.333 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 135 | SER | 0 | -0.014 | -0.021 | 34.099 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 136 | PHE | 0 | -0.024 | -0.034 | 29.443 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 137 | THR | 0 | 0.019 | 0.002 | 31.327 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 138 | GLY | 0 | -0.011 | -0.001 | 29.186 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 139 | LYS | 1 | 0.984 | 0.992 | 22.516 | 12.849 | 12.849 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 140 | LEU | 0 | -0.026 | -0.017 | 24.352 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 141 | ALA | 0 | 0.050 | 0.031 | 26.206 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 142 | ASP | -1 | -0.867 | -0.917 | 24.371 | -12.087 | -12.087 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 143 | GLN | 0 | -0.072 | -0.058 | 19.584 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 144 | ALA | 0 | 0.011 | 0.002 | 23.315 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 145 | SER | 0 | 0.030 | 0.000 | 26.263 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 146 | LYS | 1 | 0.921 | 0.966 | 21.344 | 14.075 | 14.075 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 147 | ALA | 0 | -0.011 | -0.013 | 23.324 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 148 | ASN | 0 | 0.025 | 0.015 | 24.472 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 149 | LEU | 0 | 0.002 | 0.004 | 26.998 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 150 | MET | 0 | -0.076 | -0.038 | 20.558 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 151 | PHE | 0 | -0.001 | -0.002 | 25.354 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 152 | GLU | -1 | -0.803 | -0.875 | 27.340 | -9.552 | -9.552 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 153 | GLU | -1 | -0.897 | -0.939 | 27.268 | -11.343 | -11.343 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 154 | GLY | 0 | 0.022 | 0.007 | 27.227 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 155 | LYS | 1 | 0.804 | 0.892 | 22.536 | 11.691 | 11.691 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 156 | ASN | 0 | -0.042 | -0.029 | 18.895 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 157 | MET | 0 | -0.097 | -0.045 | 17.911 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 158 | THR | 0 | -0.003 | -0.004 | 11.884 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 159 | PRO | 0 | 0.006 | 0.016 | 15.343 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 160 | VAL | 0 | -0.052 | -0.025 | 12.426 | -1.623 | -1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 161 | TYR | 0 | -0.010 | -0.022 | 14.641 | 1.609 | 1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 162 | THR | 0 | -0.013 | -0.013 | 14.865 | -1.602 | -1.602 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 163 | GLY | 0 | 0.008 | 0.019 | 15.969 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 164 | ALA | 0 | -0.006 | -0.012 | 17.600 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 165 | LEU | 0 | 0.006 | -0.015 | 21.024 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 166 | LYS | 1 | 0.915 | 0.954 | 23.770 | 10.664 | 10.664 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 167 | ASP | -1 | -0.786 | -0.868 | 27.218 | -9.711 | -9.711 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 168 | GLU | -1 | -0.831 | -0.915 | 30.016 | -10.056 | -10.056 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 169 | LEU | 0 | 0.008 | 0.018 | 32.961 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 170 | VAL | 0 | -0.043 | -0.027 | 31.253 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 171 | LYS | 1 | 1.005 | 1.000 | 34.734 | 8.679 | 8.679 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 172 | THR | 0 | 0.116 | 0.045 | 35.109 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 173 | ASP | -1 | -0.821 | -0.913 | 33.806 | -9.237 | -9.237 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 174 | LYS | 1 | 0.854 | 0.938 | 30.177 | 9.751 | 9.751 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 175 | ILE | 0 | -0.046 | -0.026 | 30.881 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 176 | TYR | 0 | -0.022 | -0.053 | 33.028 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 177 | GLY | 0 | 0.023 | 0.037 | 34.004 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 178 | LYS | 1 | 0.857 | 0.929 | 24.326 | 11.585 | 11.585 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 179 | ILE | 0 | 0.027 | 0.020 | 26.884 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 180 | LYS | 1 | 0.756 | 0.868 | 26.233 | 9.524 | 9.524 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 181 | LYS | 1 | 0.879 | 0.939 | 25.201 | 11.679 | 11.679 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 182 | ARG | 1 | 0.900 | 0.938 | 24.420 | 9.758 | 9.758 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 183 | LEU | 0 | 0.018 | 0.024 | 18.124 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 184 | LEU | 0 | -0.053 | -0.016 | 22.135 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 185 | TRP | 0 | 0.022 | -0.001 | 15.475 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 186 | GLY | 0 | 0.002 | 0.001 | 20.087 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 187 | SER | 0 | 0.052 | 0.019 | 19.481 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 188 | ASP | -1 | -0.769 | -0.852 | 18.047 | -16.264 | -16.264 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 189 | LEU | 0 | 0.027 | -0.003 | 20.173 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 190 | ALA | 0 | 0.006 | -0.006 | 20.366 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 191 | THR | 0 | 0.004 | -0.032 | 19.303 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 192 | MET | 0 | -0.074 | -0.014 | 22.179 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 193 | ILE | 0 | 0.001 | 0.006 | 25.362 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 194 | ARG | 1 | 0.864 | 0.914 | 20.617 | 14.743 | 14.743 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 195 | CYS | 0 | -0.034 | -0.015 | 24.337 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 196 | ALA | 0 | -0.023 | 0.005 | 27.228 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 197 | ARG | 1 | 0.803 | 0.860 | 29.884 | 10.092 | 10.092 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 198 | ALA | 0 | -0.044 | 0.002 | 28.571 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 199 | PHE | 0 | 0.033 | -0.026 | 26.879 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 200 | GLY | 0 | 0.014 | 0.018 | 32.078 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 201 | GLY | 0 | 0.054 | 0.028 | 34.079 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 202 | LEU | 0 | 0.009 | 0.006 | 33.866 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 203 | MET | 0 | -0.079 | -0.042 | 31.909 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 204 | ASP | -1 | -0.873 | -0.940 | 36.280 | -8.144 | -8.144 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 205 | GLU | -1 | -0.795 | -0.893 | 39.508 | -7.067 | -7.067 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 206 | LEU | 0 | -0.043 | -0.041 | 36.244 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 207 | LYS | 1 | 0.820 | 0.912 | 37.508 | 8.409 | 8.409 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 208 | THR | 0 | -0.004 | 0.006 | 41.431 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 209 | HIS | 0 | 0.005 | 0.016 | 43.711 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 210 | CYS | 0 | -0.042 | -0.005 | 42.290 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 211 | VAL | 0 | 0.039 | 0.020 | 43.736 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 212 | THR | 0 | -0.053 | -0.023 | 46.650 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 213 | LEU | 0 | -0.016 | -0.004 | 41.120 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 214 | PRO | 0 | -0.004 | -0.006 | 40.141 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 215 | ILE | 0 | -0.029 | -0.012 | 36.588 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 216 | ARG | 1 | 0.873 | 0.922 | 39.137 | 7.164 | 7.164 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 217 | VAL | 0 | -0.056 | -0.039 | 35.300 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 218 | GLY | 0 | 0.020 | 0.001 | 38.678 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 219 | MET | 0 | 0.013 | 0.024 | 40.991 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 220 | ASN | 0 | -0.001 | 0.000 | 43.838 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 221 | MET | 0 | -0.017 | 0.002 | 45.836 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 222 | ASN | 0 | -0.027 | -0.033 | 47.437 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 223 | GLU | -1 | -0.911 | -0.949 | 50.423 | -6.212 | -6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 224 | ASP | -1 | -0.810 | -0.909 | 47.517 | -6.572 | -6.572 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 225 | GLY | 0 | -0.028 | -0.017 | 49.021 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 226 | PRO | 0 | -0.018 | -0.010 | 49.932 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 227 | ILE | 0 | -0.014 | -0.001 | 51.773 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 228 | ILE | 0 | 0.022 | 0.006 | 45.957 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 229 | PHE | 0 | 0.007 | -0.025 | 46.435 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 230 | GLU | -1 | -0.788 | -0.857 | 50.961 | -5.614 | -5.614 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 231 | ARG | 1 | 0.972 | 1.008 | 51.180 | 6.018 | 6.018 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 232 | HIS | 0 | 0.033 | 0.026 | 45.284 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 233 | SER | 0 | -0.087 | -0.067 | 50.621 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 234 | ARG | 1 | 0.758 | 0.850 | 53.905 | 5.713 | 5.713 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 235 | TYR | 0 | -0.032 | 0.007 | 50.807 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 236 | ARG | 1 | 0.810 | 0.887 | 53.273 | 5.539 | 5.539 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 237 | TYR | 0 | -0.098 | -0.058 | 49.424 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 238 | HIS | 0 | 0.073 | 0.054 | 47.641 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 239 | TYR | 0 | -0.053 | -0.028 | 39.694 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 240 | ASP | -1 | -0.793 | -0.908 | 41.916 | -7.081 | -7.081 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 241 | ALA | 0 | -0.016 | -0.003 | 37.655 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 242 | ASP | -1 | -0.829 | -0.911 | 36.673 | -8.314 | -8.314 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 243 | TYR | 0 | -0.076 | -0.074 | 31.646 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 244 | SER | 0 | -0.016 | -0.009 | 30.036 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 245 | ARG | 1 | 0.860 | 0.921 | 23.212 | 11.787 | 11.787 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 246 | TRP | 0 | 0.161 | 0.083 | 26.338 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 247 | ASP | -1 | -0.731 | -0.805 | 24.010 | -11.790 | -11.790 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 248 | SER | 0 | -0.075 | -0.041 | 21.773 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 249 | THR | 0 | -0.089 | -0.047 | 21.998 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 250 | GLN | 0 | 0.007 | 0.010 | 23.838 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 251 | GLN | 0 | -0.011 | -0.026 | 22.388 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 252 | ARG | 1 | 0.849 | 0.898 | 16.758 | 16.727 | 16.727 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 253 | ALA | 0 | 0.000 | 0.001 | 22.137 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 254 | VAL | 0 | -0.006 | 0.001 | 24.579 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 255 | LEU | 0 | 0.006 | -0.003 | 22.589 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 256 | ALA | 0 | 0.020 | 0.005 | 24.077 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 257 | ALA | 0 | 0.014 | 0.018 | 25.812 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 258 | ALA | 0 | -0.001 | -0.012 | 28.584 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 259 | LEU | 0 | 0.019 | -0.009 | 24.480 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 260 | GLU | -1 | -0.828 | -0.890 | 28.440 | -9.495 | -9.495 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 261 | ILE | 0 | -0.012 | -0.009 | 30.385 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 262 | MET | 0 | -0.040 | -0.013 | 28.962 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 263 | VAL | 0 | 0.002 | 0.001 | 28.710 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 264 | LYS | 1 | 0.833 | 0.931 | 31.901 | 8.180 | 8.180 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 265 | PHE | 0 | -0.020 | -0.004 | 35.203 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 266 | SER | 0 | -0.033 | -0.024 | 33.158 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 267 | SER | 0 | 0.051 | 0.007 | 35.243 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 268 | GLU | -1 | -0.866 | -0.908 | 33.752 | -8.748 | -8.748 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 269 | PRO | 0 | 0.039 | 0.032 | 32.747 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 270 | HIS | 0 | 0.006 | -0.008 | 31.407 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 271 | LEU | 0 | -0.015 | 0.002 | 29.335 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 272 | ALA | 0 | 0.001 | -0.008 | 27.968 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 273 | GLN | 0 | -0.037 | -0.022 | 25.585 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 274 | VAL | 0 | 0.027 | 0.018 | 23.102 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 275 | VAL | 0 | -0.015 | -0.008 | 22.916 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 276 | ALA | 0 | 0.017 | 0.001 | 22.843 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 277 | GLU | -1 | -0.857 | -0.918 | 21.463 | -13.831 | -13.831 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 278 | ASP | -1 | -0.739 | -0.837 | 18.629 | -16.428 | -16.428 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 279 | LEU | 0 | -0.088 | -0.040 | 18.173 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 280 | LEU | 0 | -0.038 | -0.007 | 19.461 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 281 | SER | 0 | -0.011 | 0.002 | 15.196 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 282 | PRO | 0 | -0.044 | -0.033 | 11.672 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 283 | SER | 0 | 0.000 | 0.008 | 13.237 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 284 | VAL | 0 | 0.013 | 0.025 | 9.314 | -1.499 | -1.499 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 285 | VAL | 0 | -0.024 | -0.006 | 11.254 | 1.888 | 1.888 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 286 | ASP | -1 | -0.751 | -0.873 | 11.127 | -26.969 | -26.969 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 287 | VAL | 0 | -0.022 | -0.041 | 10.912 | 2.450 | 2.450 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 288 | GLY | 0 | -0.035 | -0.011 | 12.841 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 289 | ASP | -1 | -0.872 | -0.922 | 10.964 | -24.059 | -24.059 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 290 | PHE | 0 | -0.027 | -0.021 | 5.783 | -2.988 | -2.988 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 291 | THR | 0 | 0.016 | 0.012 | 6.636 | 5.407 | 5.407 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 292 | ILE | 0 | -0.023 | -0.010 | 6.265 | -6.607 | -6.607 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 293 | SER | 0 | 0.007 | 0.003 | 7.673 | 2.324 | 2.324 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 294 | ILE | 0 | 0.000 | -0.011 | 9.329 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 295 | ASN | 0 | 0.006 | -0.004 | 12.712 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 296 | GLU | -1 | -0.748 | -0.872 | 14.397 | -13.093 | -13.093 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 297 | GLY | 0 | 0.012 | 0.020 | 17.646 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 298 | LEU | 0 | -0.017 | -0.010 | 20.454 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 299 | PRO | 0 | 0.014 | 0.006 | 18.639 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 300 | SER | 0 | -0.028 | -0.059 | 20.666 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 301 | GLY | 0 | -0.011 | -0.009 | 23.476 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 302 | VAL | 0 | 0.005 | 0.013 | 22.097 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 303 | PRO | 0 | 0.017 | 0.011 | 23.555 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 304 | CYS | 0 | 0.022 | 0.032 | 26.610 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 305 | THR | 0 | -0.015 | -0.027 | 26.294 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 306 | SER | 0 | 0.034 | 0.021 | 28.041 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 307 | GLN | 0 | 0.108 | 0.063 | 31.606 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 308 | TRP | 0 | 0.025 | 0.011 | 22.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 309 | ASN | 0 | -0.002 | -0.030 | 27.652 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 310 | SER | 0 | -0.009 | -0.016 | 30.013 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 311 | ILE | 0 | 0.010 | 0.017 | 32.121 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 312 | ALA | 0 | 0.005 | 0.004 | 29.072 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 313 | HIS | 1 | 0.757 | 0.852 | 31.059 | 8.875 | 8.875 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 314 | TRP | 0 | 0.024 | 0.012 | 33.594 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 315 | LEU | 0 | 0.011 | 0.005 | 31.602 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 316 | LEU | 0 | -0.011 | 0.000 | 29.581 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 317 | THR | 0 | 0.026 | 0.014 | 33.868 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 318 | LEU | 0 | -0.007 | 0.009 | 37.418 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 319 | CYS | 0 | -0.072 | -0.030 | 34.958 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 320 | ALA | 0 | 0.014 | 0.006 | 36.030 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 321 | LEU | 0 | 0.029 | 0.003 | 37.529 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 322 | SER | 0 | -0.038 | -0.031 | 39.795 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 323 | GLU | -1 | -0.806 | -0.905 | 35.227 | -8.261 | -8.261 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 324 | VAL | 0 | -0.086 | -0.039 | 39.648 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 325 | THR | 0 | -0.022 | -0.005 | 42.050 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 326 | ASN | 0 | -0.093 | -0.034 | 43.758 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 327 | LEU | 0 | 0.019 | 0.026 | 44.679 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 328 | SER | 0 | 0.055 | 0.035 | 43.649 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 329 | PRO | 0 | 0.049 | 0.010 | 39.863 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 330 | ASP | -1 | -0.827 | -0.890 | 42.577 | -6.987 | -6.987 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 331 | ILE | 0 | -0.029 | -0.007 | 45.549 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 332 | ILE | 0 | -0.005 | 0.004 | 42.892 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 333 | GLN | 0 | 0.037 | 0.023 | 42.843 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 334 | ALA | 0 | -0.020 | -0.001 | 45.575 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 335 | ASN | 0 | -0.079 | -0.044 | 48.560 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 336 | SER | 0 | -0.026 | -0.022 | 45.840 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 337 | LEU | 0 | -0.009 | 0.011 | 46.670 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 338 | PHE | 0 | -0.035 | -0.026 | 41.462 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 339 | SER | 0 | 0.027 | 0.004 | 42.296 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 340 | PHE | 0 | -0.029 | -0.019 | 36.637 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 341 | TYR | 0 | 0.028 | 0.009 | 35.026 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 342 | GLY | 0 | -0.002 | -0.007 | 32.523 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 343 | ASP | -1 | -0.938 | -0.964 | 31.324 | -9.512 | -9.512 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 344 | ASP | -1 | -0.834 | -0.914 | 33.238 | -7.844 | -7.844 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 345 | GLU | -1 | -0.750 | -0.878 | 36.951 | -8.174 | -8.174 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 346 | ILE | 0 | 0.018 | 0.028 | 39.588 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 347 | VAL | 0 | -0.064 | -0.029 | 40.896 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 348 | SER | 0 | 0.025 | -0.004 | 43.938 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 349 | THR | 0 | -0.019 | -0.026 | 46.876 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 350 | ASP | -1 | -0.777 | -0.880 | 48.952 | -5.767 | -5.767 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 351 | ILE | 0 | -0.059 | -0.018 | 47.497 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 352 | LYS | 1 | 0.937 | 0.965 | 49.268 | 5.669 | 5.669 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 353 | LEU | 0 | 0.023 | 0.017 | 44.131 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 354 | ASP | -1 | -0.828 | -0.898 | 45.205 | -6.533 | -6.533 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 355 | PRO | 0 | 0.065 | 0.021 | 44.042 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 356 | GLU | -1 | -0.917 | -0.950 | 42.219 | -6.973 | -6.973 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 357 | LYS | 1 | 0.885 | 0.917 | 40.579 | 6.379 | 6.379 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 358 | LEU | 0 | 0.030 | 0.031 | 39.196 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 359 | THR | 0 | -0.016 | -0.027 | 37.461 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 360 | ALA | 0 | -0.030 | -0.026 | 36.102 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 361 | LYS | 1 | 0.785 | 0.898 | 34.812 | 8.017 | 8.017 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 362 | LEU | 0 | 0.047 | 0.018 | 33.709 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 363 | LYS | 1 | 0.927 | 0.960 | 31.636 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 364 | GLU | -1 | -0.826 | -0.863 | 30.276 | -9.033 | -9.033 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 365 | TYR | 0 | -0.045 | -0.044 | 29.263 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 366 | GLY | 0 | -0.002 | 0.000 | 26.661 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 367 | LEU | 0 | -0.009 | 0.018 | 27.456 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 368 | LYS | 1 | 0.886 | 0.923 | 27.302 | 10.420 | 10.420 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 369 | PRO | 0 | 0.019 | 0.021 | 31.342 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 370 | THR | 0 | -0.048 | -0.019 | 35.021 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 371 | ARG | 1 | 0.798 | 0.913 | 37.387 | 7.112 | 7.112 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 372 | PRO | 0 | 0.110 | 0.070 | 40.328 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 373 | ASP | -1 | -0.927 | -0.951 | 41.342 | -6.944 | -6.944 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 374 | LYS | 1 | 0.893 | 0.923 | 43.865 | 6.338 | 6.338 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 375 | THR | 0 | 0.002 | 0.008 | 39.531 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 376 | GLU | -1 | -0.882 | -0.945 | 37.668 | -7.864 | -7.864 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 377 | GLY | 0 | -0.041 | -0.030 | 39.975 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 378 | PRO | 0 | -0.041 | -0.019 | 40.670 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 379 | LEU | 0 | 0.020 | 0.013 | 39.687 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 380 | VAL | 0 | -0.036 | -0.021 | 42.100 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 381 | ILE | 0 | -0.008 | 0.001 | 45.476 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 382 | SER | 0 | -0.017 | -0.010 | 47.616 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 383 | GLU | -1 | -0.805 | -0.900 | 50.664 | -5.620 | -5.620 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 384 | ASP | -1 | -0.836 | -0.921 | 53.064 | -5.567 | -5.567 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 385 | LEU | 0 | 0.029 | 0.034 | 49.011 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 386 | ASN | 0 | -0.062 | -0.055 | 50.856 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 387 | GLY | 0 | -0.056 | -0.022 | 50.703 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 388 | LEU | 0 | -0.010 | 0.017 | 46.185 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 389 | THR | 0 | -0.047 | -0.029 | 42.452 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 390 | PHE | 0 | 0.001 | -0.001 | 40.028 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 391 | LEU | 0 | 0.004 | 0.007 | 39.179 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 392 | ARG | 1 | 0.862 | 0.933 | 36.003 | 8.296 | 8.296 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 393 | ARG | 1 | 0.794 | 0.876 | 42.517 | 7.241 | 7.241 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 394 | THR | 0 | 0.017 | 0.018 | 46.054 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 395 | VAL | 0 | 0.000 | 0.007 | 47.512 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 396 | THR | 0 | -0.035 | -0.015 | 50.162 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 397 | ARG | 1 | 0.933 | 0.984 | 53.863 | 5.482 | 5.482 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 398 | ASP | -1 | -0.806 | -0.883 | 57.137 | -5.347 | -5.347 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 399 | PRO | 0 | -0.028 | -0.041 | 60.251 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 400 | ALA | 0 | -0.017 | 0.008 | 61.466 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 401 | GLY | 0 | 0.008 | 0.010 | 58.990 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 402 | TRP | 0 | -0.017 | -0.018 | 53.469 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 403 | PHE | 0 | -0.003 | -0.012 | 52.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 404 | GLY | 0 | 0.054 | 0.029 | 49.150 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 405 | LYS | 1 | 0.894 | 0.946 | 50.047 | 5.995 | 5.995 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 406 | LEU | 0 | -0.001 | 0.023 | 44.263 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 407 | GLU | -1 | -0.805 | -0.902 | 42.699 | -7.323 | -7.323 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 408 | GLN | 0 | 0.010 | -0.018 | 46.734 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 409 | SER | 0 | -0.008 | -0.006 | 44.141 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 410 | SER | 0 | -0.020 | -0.034 | 42.525 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 411 | ILE | 0 | 0.036 | 0.030 | 43.928 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 412 | LEU | 0 | -0.003 | -0.018 | 47.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 413 | ARG | 1 | 0.864 | 0.944 | 39.774 | 7.681 | 7.681 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 414 | GLN | 0 | 0.024 | 0.012 | 42.544 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 415 | MET | 0 | 0.000 | 0.035 | 44.598 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 416 | TYR | 0 | -0.002 | 0.002 | 45.173 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 417 | TRP | 0 | -0.009 | 0.011 | 40.008 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 418 | THR | 0 | 0.048 | 0.021 | 42.397 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 419 | ARG | 1 | 0.925 | 0.960 | 35.966 | 8.362 | 8.362 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 420 | GLY | 0 | 0.059 | 0.028 | 38.493 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 421 | PRO | 0 | -0.012 | 0.005 | 37.032 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 422 | ASN | 0 | -0.017 | -0.012 | 31.629 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 423 | HIS | 1 | 0.841 | 0.912 | 34.423 | 8.470 | 8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 424 | GLU | -1 | -0.786 | -0.916 | 30.735 | -10.483 | -10.483 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 425 | ASP | -1 | -0.790 | -0.860 | 34.473 | -8.079 | -8.079 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 426 | PRO | 0 | -0.067 | -0.042 | 35.900 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 427 | SER | 0 | -0.057 | -0.052 | 38.697 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 428 | GLU | -1 | -0.886 | -0.937 | 41.368 | -7.081 | -7.081 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 429 | THR | 0 | -0.039 | -0.015 | 42.903 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 430 | MET | 0 | -0.103 | -0.031 | 43.102 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 431 | ILE | 0 | 0.035 | 0.010 | 44.749 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 432 | PRO | 0 | 0.053 | 0.013 | 47.382 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 433 | HIS | 0 | 0.016 | 0.010 | 44.755 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 434 | SER | 0 | 0.057 | 0.019 | 48.523 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 435 | GLN | 0 | 0.005 | -0.004 | 44.443 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 436 | ARG | 1 | 0.681 | 0.805 | 45.567 | 6.829 | 6.829 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 437 | PRO | 0 | 0.060 | 0.014 | 48.505 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 438 | ILE | 0 | 0.025 | 0.026 | 49.497 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 439 | GLN | 0 | 0.041 | 0.030 | 43.650 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 440 | LEU | 0 | -0.032 | -0.023 | 48.315 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 441 | MET | 0 | 0.034 | 0.036 | 50.866 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 442 | SER | 0 | -0.024 | -0.020 | 48.657 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 443 | LEU | 0 | -0.001 | -0.012 | 46.237 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 444 | LEU | 0 | -0.022 | -0.016 | 50.237 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 445 | GLY | 0 | 0.031 | -0.015 | 53.497 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 446 | GLU | -1 | -0.788 | -0.902 | 48.017 | -6.579 | -6.579 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 447 | ALA | 0 | -0.073 | -0.044 | 51.754 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 448 | ALA | 0 | -0.021 | -0.015 | 53.713 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 449 | LEU | 0 | 0.018 | 0.035 | 52.241 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 450 | HIS | 0 | -0.049 | -0.010 | 50.652 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 451 | GLY | 0 | 0.038 | 0.015 | 55.986 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 452 | PRO | 0 | 0.082 | 0.028 | 58.629 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 453 | ALA | 0 | -0.044 | -0.021 | 59.371 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 454 | PHE | 0 | 0.001 | -0.006 | 50.599 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 455 | TYR | 0 | 0.050 | 0.014 | 55.999 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 456 | SER | 0 | 0.005 | 0.018 | 57.836 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 457 | LYS | 1 | 0.928 | 0.967 | 52.170 | 6.021 | 6.021 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 458 | ILE | 0 | 0.020 | 0.000 | 51.345 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 459 | SER | 0 | 0.023 | -0.006 | 54.801 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 460 | LYS | 1 | 0.882 | 0.939 | 57.774 | 5.228 | 5.228 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 461 | LEU | 0 | -0.030 | -0.008 | 51.488 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 462 | VAL | 0 | 0.038 | 0.025 | 52.981 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 463 | ILE | 0 | -0.003 | -0.005 | 54.560 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 464 | ALA | 0 | -0.042 | -0.016 | 55.784 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 465 | GLU | -1 | -0.748 | -0.850 | 49.528 | -6.579 | -6.579 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 466 | LEU | 0 | 0.010 | -0.007 | 52.443 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 467 | LYS | 1 | 1.005 | 1.024 | 55.059 | 5.186 | 5.186 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 468 | GLU | -1 | -0.839 | -0.883 | 51.975 | -6.122 | -6.122 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 469 | GLY | 0 | -0.033 | -0.016 | 53.959 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 470 | GLY | 0 | -0.042 | -0.022 | 54.744 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 471 | MET | 0 | -0.059 | -0.034 | 55.993 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 472 | ASP | -1 | -0.925 | -0.957 | 58.362 | -5.169 | -5.169 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 473 | PHE | 0 | -0.036 | -0.037 | 55.350 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 474 | TYR | 0 | -0.045 | -0.044 | 59.653 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 475 | VAL | 0 | -0.006 | -0.012 | 58.439 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 476 | PRO | 0 | 0.031 | 0.030 | 59.076 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 477 | ARG | 1 | 0.894 | 0.944 | 61.410 | 4.685 | 4.685 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 478 | GLN | 0 | 0.002 | -0.016 | 59.307 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 479 | GLU | -1 | -0.890 | -0.936 | 61.652 | -4.844 | -4.844 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 480 | PRO | 0 | 0.019 | -0.001 | 63.412 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 481 | MET | 0 | 0.012 | 0.031 | 56.348 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 482 | PHE | 0 | -0.014 | -0.011 | 58.760 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 483 | ARG | 1 | 0.835 | 0.907 | 59.839 | 4.834 | 4.834 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 484 | TRP | 0 | -0.034 | -0.016 | 55.461 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 485 | MET | 0 | -0.066 | -0.016 | 54.040 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 486 | ARG | 1 | 0.846 | 0.916 | 55.760 | 5.466 | 5.466 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 487 | PHE | 0 | -0.040 | -0.029 | 57.713 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 488 | SER | 0 | 0.023 | 0.037 | 57.054 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 489 | ASP | -1 | -0.821 | -0.879 | 59.463 | -4.866 | -4.866 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 490 | LEU | 0 | 0.028 | 0.001 | 60.198 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 491 | SER | 0 | -0.086 | -0.070 | 64.172 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 492 | THR | 0 | -0.020 | -0.017 | 67.061 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 493 | TRP | 0 | -0.033 | -0.008 | 58.679 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 494 | GLU | -1 | -0.814 | -0.870 | 65.230 | -4.745 | -4.745 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 495 | GLY | 0 | 0.004 | -0.002 | 64.843 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 496 | ASP | -1 | -0.810 | -0.919 | 61.203 | -5.296 | -5.296 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 497 | ARG | 1 | 0.950 | 0.967 | 61.777 | 4.827 | 4.827 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 498 | ASN | 0 | -0.084 | -0.042 | 58.222 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 499 | LEU | 0 | -0.044 | -0.013 | 56.974 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 500 | ALA | 0 | -0.022 | 0.001 | 56.578 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 501 | PRO | 0 | -0.056 | -0.006 | 52.203 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 502 | SER | 0 | 0.050 | 0.024 | 51.137 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 503 | PHE | 0 | -0.017 | -0.030 | 47.443 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 504 | VAL | 0 | -0.025 | -0.004 | 42.182 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 505 | ASN | 0 | 0.026 | 0.005 | 43.038 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 506 | GLU | -1 | -0.899 | -0.937 | 37.940 | -8.483 | -8.483 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | B | 507 | ASP | -1 | -0.865 | -0.910 | 39.850 | -7.495 | -7.495 | 0.000 | 0.000 | 0.000 | 0.000 |