FMODB ID: LJ3Q9
Calculation Name: 3WDO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3WDO
Chain ID: A
UniProt ID: A0A140
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 453 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -7837197.518089 |
---|---|
FMO2-HF: Nuclear repulsion | 7666285.079177 |
FMO2-HF: Total energy | -170912.438913 |
FMO2-MP2: Total energy | -171408.217416 |
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:3:ASP)
Summations of interaction energy for
fragment #1(A:3:ASP)
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. |
-221.147 | -214.748 | 10.372 | -8.093 | -8.677 | 0.092 |
Interaction energy analysis for fragmet #1(A:3:ASP)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 5 | LYS | 1 | 0.883 | 0.942 | 2.020 | -122.189 | -116.665 | 8.851 | -7.274 | -7.101 | 0.089 |
4 | A | 6 | MET | 0 | 0.022 | 0.009 | 5.668 | -3.280 | -3.280 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | THR | 0 | 0.000 | -0.005 | 8.319 | -1.670 | -1.670 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | PRO | 0 | 0.040 | 0.029 | 9.791 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLY | 0 | 0.008 | -0.008 | 13.016 | -1.636 | -1.636 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | GLU | -1 | -0.677 | -0.826 | 10.520 | 24.323 | 24.323 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ARG | 1 | 0.994 | 0.997 | 13.094 | -20.738 | -20.738 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ARG | 1 | 0.951 | 0.983 | 15.352 | -15.995 | -15.995 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | ALA | 0 | 0.032 | 0.019 | 17.279 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | 0.020 | 0.004 | 16.170 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | TRP | 0 | -0.034 | -0.014 | 16.936 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLY | 0 | 0.027 | 0.020 | 20.930 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LEU | 0 | 0.026 | 0.003 | 21.482 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLY | 0 | 0.061 | 0.031 | 22.758 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | THR | 0 | -0.042 | 0.022 | 24.024 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | VAL | 0 | 0.009 | -0.002 | 26.525 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PHE | 0 | -0.036 | -0.016 | 26.996 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | SER | 0 | 0.023 | -0.046 | 26.968 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | LEU | 0 | -0.032 | 0.005 | 29.642 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.913 | 0.956 | 32.294 | -9.099 | -9.099 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | MET | 0 | -0.037 | -0.014 | 30.824 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | LEU | 0 | 0.047 | 0.018 | 33.639 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLY | 0 | 0.001 | 0.002 | 35.298 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | MET | 0 | -0.045 | -0.024 | 37.045 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | 0.031 | -0.007 | 33.059 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | MET | 0 | -0.019 | 0.023 | 38.311 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | -0.060 | -0.032 | 40.539 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | LEU | 0 | -0.014 | -0.010 | 39.829 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | PRO | 0 | 0.032 | 0.029 | 42.008 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | 0.013 | 0.001 | 44.828 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | -0.012 | -0.015 | 46.724 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | THR | 0 | -0.040 | -0.008 | 47.637 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | THR | 0 | -0.034 | -0.005 | 49.039 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | TYR | 0 | -0.008 | -0.019 | 49.563 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLY | 0 | 0.003 | 0.010 | 52.205 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | MET | 0 | -0.075 | -0.048 | 53.354 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ALA | 0 | 0.079 | 0.048 | 55.802 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LEU | 0 | -0.066 | -0.014 | 52.900 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | GLN | 0 | 0.039 | 0.003 | 57.550 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | GLY | 0 | -0.001 | 0.012 | 59.371 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.018 | 0.012 | 57.948 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | SER | 0 | 0.015 | 0.000 | 58.201 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLU | -1 | -0.782 | -0.901 | 55.762 | 5.828 | 5.828 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ALA | 0 | -0.007 | 0.000 | 54.343 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | 0.017 | -0.004 | 54.008 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ILE | 0 | 0.015 | 0.013 | 51.930 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | GLY | 0 | 0.015 | 0.012 | 50.009 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ILE | 0 | -0.012 | -0.018 | 49.116 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ALA | 0 | 0.016 | 0.015 | 49.390 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | ILE | 0 | -0.002 | -0.020 | 44.195 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLY | 0 | 0.014 | 0.005 | 44.648 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ILE | 0 | 0.012 | -0.005 | 45.138 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | TYR | 0 | -0.021 | 0.011 | 37.195 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | -0.039 | -0.030 | 40.599 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | LEU | 0 | 0.013 | 0.007 | 40.956 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | THR | 0 | -0.041 | -0.039 | 42.425 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLN | 0 | 0.029 | 0.026 | 35.622 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.006 | 0.003 | 37.500 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | VAL | 0 | 0.005 | 0.005 | 38.253 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | PHE | 0 | 0.032 | 0.008 | 39.633 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | GLN | 0 | -0.002 | 0.007 | 33.392 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | 0.004 | 0.007 | 34.251 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | PRO | 0 | -0.056 | -0.026 | 34.937 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | PHE | 0 | 0.001 | -0.003 | 34.891 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | GLY | 0 | 0.060 | 0.024 | 31.743 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LEU | 0 | 0.003 | 0.003 | 31.701 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | LEU | 0 | 0.000 | 0.007 | 33.318 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | SER | 0 | -0.018 | -0.015 | 29.773 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ASP | -1 | -0.746 | -0.831 | 28.361 | 10.870 | 10.870 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ARG | 1 | 0.884 | 0.947 | 30.568 | -7.992 | -7.992 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ILE | 0 | 0.016 | -0.012 | 32.355 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLY | 0 | 0.035 | 0.022 | 30.879 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ARG | 1 | 0.773 | 0.883 | 24.572 | -11.511 | -11.511 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LYS | 1 | 0.873 | 0.904 | 25.542 | -11.821 | -11.821 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | PRO | 0 | 0.009 | 0.014 | 29.244 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | LEU | 0 | 0.047 | 0.037 | 32.246 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ILE | 0 | -0.018 | 0.003 | 27.506 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | VAL | 0 | 0.013 | 0.005 | 32.006 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | 0.022 | 0.017 | 34.225 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | GLY | 0 | 0.028 | 0.015 | 35.880 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | LEU | 0 | -0.011 | -0.014 | 32.647 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ALA | 0 | -0.001 | 0.008 | 36.536 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | VAL | 0 | 0.012 | 0.007 | 39.648 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PHE | 0 | -0.033 | -0.021 | 37.808 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ALA | 0 | 0.042 | -0.002 | 40.147 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ALA | 0 | -0.029 | 0.004 | 41.672 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLY | 0 | 0.028 | -0.013 | 44.218 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | SER | 0 | -0.009 | -0.004 | 42.569 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | 0.045 | 0.022 | 44.870 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | -0.026 | 0.000 | 47.206 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ALA | 0 | -0.024 | -0.021 | 47.364 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ALA | 0 | -0.047 | -0.017 | 47.452 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.054 | -0.034 | 49.376 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | SER | 0 | -0.045 | -0.010 | 52.361 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ASP | -1 | -0.864 | -0.923 | 53.986 | 5.630 | 5.630 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | SER | 0 | -0.004 | -0.005 | 56.041 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ILE | 0 | 0.023 | 0.005 | 53.311 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | TRP | 0 | 0.035 | -0.016 | 53.760 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.026 | 0.020 | 53.850 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ILE | 0 | 0.029 | 0.003 | 49.492 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ILE | 0 | -0.051 | 0.009 | 49.271 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LEU | 0 | -0.009 | 0.003 | 49.324 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLY | 0 | 0.067 | 0.017 | 47.989 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ARG | 1 | 0.876 | 0.946 | 41.499 | -7.090 | -7.090 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ALA | 0 | 0.011 | 0.015 | 44.271 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | LEU | 0 | -0.007 | 0.012 | 44.501 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | GLN | 0 | -0.022 | -0.015 | 41.123 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLY | 0 | 0.007 | -0.001 | 39.910 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | SER | 0 | -0.072 | -0.034 | 39.803 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLY | 0 | 0.046 | 0.022 | 39.034 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ALA | 0 | -0.057 | -0.018 | 35.488 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ILE | 0 | 0.053 | 0.007 | 30.686 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ALA | 0 | 0.010 | 0.013 | 29.682 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ALA | 0 | 0.030 | 0.019 | 28.261 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ALA | 0 | 0.041 | 0.023 | 27.564 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | VAL | 0 | -0.024 | -0.011 | 25.129 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | MET | 0 | 0.020 | 0.008 | 23.197 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ALA | 0 | 0.024 | 0.015 | 22.684 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | -0.007 | -0.006 | 22.565 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | LEU | 0 | 0.036 | 0.008 | 17.924 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | SER | 0 | -0.068 | -0.044 | 18.419 | 1.023 | 1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ASP | -1 | -0.883 | -0.940 | 17.772 | 13.789 | 13.789 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LEU | 0 | -0.055 | -0.021 | 17.087 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | THR | 0 | -0.086 | -0.032 | 13.909 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ARG | 1 | 0.891 | 0.947 | 5.841 | -32.618 | -32.618 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLU | -1 | -0.806 | -0.934 | 11.900 | 20.147 | 20.147 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLN | 0 | -0.019 | -0.006 | 5.946 | -2.074 | -2.074 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ASN | 0 | -0.086 | -0.058 | 8.506 | 2.644 | 2.644 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ARG | 1 | 0.919 | 0.986 | 11.374 | -18.020 | -18.020 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | THR | 0 | 0.067 | 0.043 | 14.440 | -1.292 | -1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LYS | 1 | 0.965 | 0.989 | 7.875 | -31.266 | -31.266 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ALA | 0 | 0.002 | 0.006 | 14.731 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | MET | 0 | -0.009 | -0.014 | 16.861 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ALA | 0 | 0.022 | 0.009 | 17.593 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PHE | 0 | -0.071 | -0.016 | 18.404 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | ILE | 0 | 0.021 | -0.007 | 20.162 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | GLY | 0 | 0.035 | 0.024 | 22.550 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | VAL | 0 | 0.002 | -0.016 | 21.373 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | SER | 0 | -0.064 | -0.023 | 24.186 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | PHE | 0 | 0.014 | 0.016 | 26.006 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLY | 0 | 0.069 | 0.042 | 28.134 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | ILE | 0 | 0.018 | 0.002 | 25.630 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | THR | 0 | -0.024 | -0.010 | 29.510 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | PHE | 0 | 0.050 | 0.008 | 31.624 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ALA | 0 | -0.011 | 0.003 | 32.500 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ILE | 0 | -0.009 | -0.017 | 31.522 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ALA | 0 | -0.026 | -0.030 | 35.020 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | MET | 0 | -0.009 | 0.003 | 36.936 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | VAL | 0 | -0.049 | -0.006 | 37.680 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | -0.018 | -0.041 | 36.937 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | GLY | 0 | 0.046 | 0.020 | 40.528 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | PRO | 0 | 0.053 | 0.001 | 41.919 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ILE | 0 | -0.014 | 0.009 | 42.301 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.054 | -0.022 | 42.378 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | THR | 0 | -0.015 | -0.028 | 44.794 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | HIS | 0 | -0.032 | 0.015 | 47.583 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LYS | 1 | 0.902 | 0.951 | 47.660 | -6.729 | -6.729 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | LEU | 0 | -0.009 | -0.010 | 46.691 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | GLY | 0 | 0.034 | 0.027 | 50.181 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | LEU | 0 | 0.086 | 0.032 | 48.953 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | HIS | 0 | 0.010 | 0.007 | 48.779 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | -0.018 | -0.008 | 47.995 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | LEU | 0 | 0.037 | 0.022 | 43.200 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PHE | 0 | 0.004 | 0.006 | 43.521 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | TRP | 0 | 0.045 | 0.021 | 44.026 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | MET | 0 | -0.008 | -0.001 | 39.125 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ILE | 0 | -0.032 | 0.002 | 39.303 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ALA | 0 | 0.034 | 0.023 | 39.299 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | ILE | 0 | -0.008 | -0.002 | 38.941 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | LEU | 0 | -0.009 | 0.001 | 34.933 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ALA | 0 | 0.017 | 0.008 | 35.277 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | THR | 0 | 0.002 | -0.002 | 35.955 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | THR | 0 | -0.053 | -0.018 | 32.369 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLY | 0 | 0.017 | 0.000 | 31.608 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ILE | 0 | -0.010 | -0.001 | 31.425 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | ALA | 0 | 0.016 | 0.012 | 32.081 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | LEU | 0 | -0.005 | -0.006 | 27.777 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | THR | 0 | -0.028 | -0.022 | 27.770 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ILE | 0 | -0.043 | -0.029 | 27.607 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | TRP | 0 | -0.052 | -0.013 | 28.421 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | VAL | 0 | -0.003 | -0.011 | 23.134 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | VAL | 0 | -0.026 | 0.004 | 20.882 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | PRO | 0 | 0.043 | 0.028 | 21.765 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ASN | 0 | 0.013 | -0.021 | 21.767 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | SER | 0 | 0.006 | 0.022 | 18.509 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | SER | 0 | -0.004 | 0.002 | 18.551 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | THR | 0 | 0.014 | 0.014 | 20.689 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | HIS | 0 | 0.000 | -0.006 | 22.325 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | VAL | 0 | -0.020 | -0.013 | 24.428 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | LEU | 0 | 0.038 | 0.023 | 27.161 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ASN | 0 | -0.020 | 0.003 | 30.858 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ARG | 1 | 1.000 | 0.972 | 32.794 | -8.692 | -8.692 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | GLU | -1 | -0.843 | -0.889 | 35.460 | 7.861 | 7.861 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | SER | 0 | -0.034 | -0.019 | 38.574 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | GLY | 0 | 0.098 | 0.031 | 41.453 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | MET | 0 | -0.027 | 0.018 | 42.113 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | VAL | 0 | 0.107 | 0.064 | 36.311 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | LYS | 1 | 0.837 | 0.892 | 38.534 | -6.771 | -6.771 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | GLY | 0 | 0.011 | 0.005 | 39.418 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | SER | 0 | -0.026 | -0.052 | 34.051 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | PHE | 0 | 0.023 | 0.016 | 34.349 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | SER | 0 | -0.012 | 0.003 | 35.039 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | LYS | 1 | 0.930 | 0.951 | 34.432 | -7.810 | -7.810 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | VAL | 0 | 0.000 | 0.021 | 29.417 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LEU | 0 | -0.008 | -0.007 | 31.331 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ALA | 0 | -0.037 | -0.007 | 33.594 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | GLU | -1 | -0.857 | -0.931 | 27.394 | 10.202 | 10.202 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | PRO | 0 | 0.050 | 0.015 | 30.397 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ARG | 1 | 0.884 | 0.966 | 23.223 | -11.759 | -11.759 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | LEU | 0 | 0.074 | 0.026 | 25.242 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | LEU | 0 | -0.018 | 0.009 | 28.135 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | LYN | 0 | 0.011 | 0.003 | 27.494 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | LEU | 0 | -0.012 | -0.007 | 23.974 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | ASN | 0 | -0.026 | -0.027 | 28.004 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | PHE | 0 | 0.039 | 0.018 | 30.730 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | GLY | 0 | 0.053 | 0.012 | 29.485 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ILE | 0 | -0.012 | 0.000 | 27.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | MET | 0 | 0.000 | -0.002 | 30.257 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | CYS | 0 | -0.011 | -0.008 | 33.111 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | LEU | 0 | -0.025 | 0.001 | 28.000 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | HIS | 0 | -0.033 | -0.023 | 29.606 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | MET | 0 | 0.003 | 0.013 | 34.116 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | LEU | 0 | -0.006 | 0.009 | 33.762 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | LEU | 0 | 0.002 | 0.009 | 32.948 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | MET | 0 | -0.064 | -0.034 | 35.477 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | SER | 0 | 0.023 | -0.009 | 38.864 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | THR | 0 | 0.001 | 0.009 | 36.739 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | PHE | 0 | -0.068 | -0.050 | 35.939 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | VAL | 0 | -0.050 | -0.006 | 40.043 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ALA | 0 | 0.055 | 0.042 | 43.214 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | LEU | 0 | -0.026 | -0.014 | 38.801 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | PRO | 0 | -0.014 | 0.008 | 42.105 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | GLY | 0 | 0.044 | 0.005 | 43.961 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | GLN | 0 | 0.033 | 0.011 | 44.800 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | LEU | 0 | -0.063 | -0.034 | 40.584 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ALA | 0 | -0.053 | -0.019 | 45.012 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ASP | -1 | -0.896 | -0.938 | 48.229 | 6.065 | 6.065 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | ALA | 0 | -0.070 | -0.019 | 46.508 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | GLY | 0 | -0.054 | -0.014 | 48.604 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | PHE | 0 | -0.024 | -0.045 | 41.799 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | PRO | 0 | 0.011 | 0.027 | 46.490 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | ALA | 0 | 0.088 | 0.025 | 45.196 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | ALA | 0 | -0.052 | -0.031 | 43.585 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | GLU | -1 | -0.860 | -0.948 | 42.348 | 7.632 | 7.632 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | HIS | 0 | 0.002 | 0.012 | 41.062 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | TRP | 0 | 0.009 | 0.020 | 37.081 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | LYS | 1 | 0.900 | 0.952 | 37.329 | -7.381 | -7.381 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | VAL | 0 | 0.044 | 0.021 | 36.337 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | TYR | 0 | 0.020 | 0.034 | 35.010 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | LEU | 0 | -0.008 | -0.005 | 32.215 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | ALA | 0 | 0.009 | 0.008 | 31.337 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | THR | 0 | 0.027 | -0.014 | 30.432 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | MET | 0 | -0.002 | 0.001 | 28.890 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | LEU | 0 | 0.017 | 0.017 | 26.562 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | ILE | 0 | -0.015 | 0.003 | 25.454 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | ALA | 0 | -0.028 | 0.034 | 24.936 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | PHE | 0 | -0.001 | -0.010 | 22.556 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | GLY | 0 | -0.009 | -0.003 | 20.857 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | SER | 0 | -0.054 | -0.083 | 20.126 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | VAL | 0 | -0.013 | 0.013 | 18.921 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | VAL | 0 | -0.031 | -0.014 | 14.612 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | PRO | 0 | 0.016 | 0.000 | 15.028 | 1.434 | 1.434 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | PHE | 0 | 0.050 | 0.020 | 14.825 | 1.196 | 1.196 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | ILE | 0 | 0.035 | 0.027 | 13.575 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | ILE | 0 | -0.013 | 0.005 | 9.528 | 1.460 | 1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | TYR | 0 | -0.069 | -0.029 | 11.157 | 1.344 | 1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | ALA | 0 | 0.000 | -0.022 | 13.090 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | GLU | -1 | -0.848 | -0.928 | 10.245 | 20.649 | 20.649 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | VAL | 0 | -0.029 | -0.027 | 6.276 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | LYS | 1 | 0.887 | 0.945 | 8.997 | -20.251 | -20.251 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | ARG | 1 | 0.912 | 0.983 | 9.333 | -23.889 | -23.889 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | LYS | 1 | 0.961 | 1.012 | 13.050 | -17.141 | -17.141 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | MET | 0 | 0.049 | 0.015 | 15.313 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | LYS | 1 | 0.916 | 0.965 | 17.680 | -11.685 | -11.685 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | GLN | 0 | -0.022 | -0.010 | 19.459 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | VAL | 0 | 0.029 | 0.015 | 17.876 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | PHE | 0 | 0.024 | 0.018 | 20.835 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | VAL | 0 | 0.037 | 0.002 | 23.139 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 283 | PHE | 0 | -0.029 | -0.002 | 23.055 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 284 | CYS | 0 | -0.020 | 0.000 | 23.166 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 285 | VAL | 0 | 0.021 | 0.020 | 26.076 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 286 | GLY | 0 | 0.030 | 0.009 | 28.686 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 287 | LEU | 0 | 0.003 | -0.013 | 26.651 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 288 | ILE | 0 | -0.017 | -0.004 | 29.404 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 289 | VAL | 0 | 0.005 | 0.011 | 31.980 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 290 | VAL | 0 | -0.039 | -0.011 | 32.714 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 291 | ALA | 0 | -0.002 | -0.015 | 32.836 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 292 | GLU | -1 | -0.844 | -0.926 | 34.866 | 8.063 | 8.063 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 293 | ILE | 0 | -0.035 | -0.006 | 37.596 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 294 | VAL | 0 | -0.076 | -0.042 | 35.955 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 295 | LEU | 0 | 0.002 | -0.001 | 37.751 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 296 | TRP | 0 | -0.070 | -0.020 | 40.467 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 297 | ASN | 0 | -0.025 | -0.023 | 42.806 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 298 | ALA | 0 | -0.036 | 0.002 | 41.763 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 299 | GLN | 0 | -0.007 | -0.007 | 43.845 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 300 | THR | 0 | 0.005 | -0.002 | 46.619 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 301 | GLN | 0 | 0.043 | 0.037 | 44.020 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 302 | PHE | 0 | 0.094 | 0.011 | 40.830 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 303 | TRP | 0 | 0.028 | 0.014 | 37.184 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 304 | GLN | 0 | 0.002 | 0.000 | 39.125 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 305 | LEU | 0 | 0.058 | 0.032 | 39.092 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 306 | VAL | 0 | -0.034 | -0.011 | 36.142 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 307 | VAL | 0 | -0.023 | -0.003 | 34.273 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 308 | GLY | 0 | 0.052 | 0.018 | 34.088 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 309 | VAL | 0 | 0.024 | 0.011 | 34.079 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 310 | GLN | 0 | -0.028 | -0.022 | 28.998 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 311 | LEU | 0 | -0.024 | -0.021 | 29.835 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 312 | PHE | 0 | 0.042 | 0.033 | 29.559 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 313 | PHE | 0 | 0.029 | 0.000 | 29.091 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 314 | VAL | 0 | -0.039 | -0.008 | 24.622 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 315 | ALA | 0 | -0.008 | -0.006 | 25.230 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 316 | PHE | 0 | 0.024 | 0.010 | 25.963 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 317 | ASN | 0 | 0.023 | -0.003 | 23.868 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 318 | LEU | 0 | -0.021 | -0.010 | 19.221 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 319 | MET | 0 | -0.022 | -0.011 | 21.614 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 320 | GLU | -1 | -0.869 | -0.936 | 24.032 | 11.049 | 11.049 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 321 | ALA | 0 | -0.020 | -0.011 | 19.300 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 322 | LEU | 0 | -0.046 | -0.031 | 18.259 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 323 | LEU | 0 | 0.008 | -0.003 | 20.684 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 324 | PRO | 0 | 0.039 | 0.026 | 21.945 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 325 | SER | 0 | -0.010 | 0.006 | 16.751 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 326 | LEU | 0 | 0.048 | 0.046 | 18.596 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 327 | ILE | 0 | 0.074 | 0.060 | 20.488 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 328 | SER | 0 | -0.072 | -0.030 | 18.904 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 329 | LYS | 1 | 0.815 | 0.898 | 13.162 | -18.776 | -18.776 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 330 | GLU | -1 | -0.933 | -0.986 | 18.748 | 12.307 | 12.307 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 331 | SER | 0 | -0.026 | -0.063 | 21.818 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 332 | PRO | 0 | 0.000 | -0.013 | 22.960 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 333 | ALA | 0 | 0.027 | 0.017 | 22.888 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 334 | GLY | 0 | 0.026 | 0.002 | 24.336 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 335 | TYR | 0 | -0.050 | -0.026 | 26.904 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 336 | LYS | 1 | 0.889 | 0.947 | 19.949 | -13.653 | -13.653 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 337 | GLY | 0 | 0.003 | 0.000 | 25.907 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 338 | THR | 0 | -0.049 | -0.060 | 28.522 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 339 | ALA | 0 | 0.008 | 0.020 | 26.462 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 340 | MET | 0 | -0.012 | 0.000 | 22.226 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 341 | GLY | 0 | 0.035 | 0.017 | 27.568 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 342 | VAL | 0 | -0.033 | -0.034 | 31.124 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 343 | TYR | 0 | 0.048 | 0.024 | 26.552 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 344 | SER | 0 | 0.001 | -0.002 | 29.977 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 345 | THR | 0 | -0.103 | -0.033 | 31.747 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 346 | SER | 0 | 0.015 | 0.009 | 31.915 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 347 | GLN | 0 | 0.016 | 0.003 | 29.190 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 348 | PHE | 0 | -0.026 | -0.021 | 33.250 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 349 | LEU | 0 | 0.023 | 0.002 | 36.529 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 350 | GLY | 0 | 0.007 | 0.015 | 35.947 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 351 | VAL | 0 | 0.013 | -0.004 | 35.589 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 352 | ALA | 0 | -0.014 | -0.003 | 38.016 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 353 | ILE | 0 | -0.018 | -0.010 | 40.189 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 354 | GLY | 0 | 0.027 | 0.005 | 39.783 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 355 | GLY | 0 | -0.015 | 0.002 | 40.775 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 356 | SER | 0 | -0.042 | -0.022 | 42.747 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 357 | LEU | 0 | -0.002 | -0.001 | 43.292 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 358 | GLY | 0 | 0.038 | 0.019 | 44.011 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 359 | GLY | 0 | 0.017 | 0.009 | 44.799 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 360 | TRP | 0 | -0.030 | -0.026 | 47.994 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 361 | ILE | 0 | -0.041 | -0.028 | 45.236 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 362 | ASP | -1 | -0.878 | -0.954 | 47.513 | 6.435 | 6.435 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 363 | GLY | 0 | -0.026 | 0.027 | 49.423 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 364 | MET | 0 | -0.117 | -0.067 | 52.097 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 365 | PHE | 0 | -0.090 | -0.049 | 50.224 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 366 | ASP | -1 | -0.779 | -0.872 | 50.340 | 6.256 | 6.256 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 367 | GLY | 0 | 0.104 | 0.023 | 46.944 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 368 | GLN | 0 | -0.028 | -0.013 | 45.619 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 369 | GLY | 0 | 0.039 | 0.016 | 45.904 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 370 | VAL | 0 | -0.007 | -0.013 | 43.132 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 371 | PHE | 0 | 0.021 | 0.013 | 41.344 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 372 | LEU | 0 | -0.009 | 0.010 | 41.440 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 373 | ALA | 0 | -0.007 | -0.022 | 42.508 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 374 | GLY | 0 | 0.028 | 0.022 | 39.512 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 375 | ALA | 0 | 0.009 | -0.008 | 37.969 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 376 | MET | 0 | -0.048 | -0.015 | 38.271 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 377 | LEU | 0 | 0.013 | 0.004 | 37.037 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 378 | ALA | 0 | 0.010 | 0.002 | 34.125 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 379 | ALA | 0 | 0.024 | 0.006 | 34.149 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 380 | VAL | 0 | -0.013 | -0.002 | 35.688 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 381 | TRP | 0 | -0.009 | 0.004 | 28.116 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 382 | LEU | 0 | 0.008 | 0.011 | 30.245 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 383 | ALA | 0 | 0.029 | 0.012 | 31.545 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 384 | VAL | 0 | -0.007 | 0.019 | 31.451 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 385 | ALA | 0 | -0.014 | -0.003 | 27.638 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 386 | SER | 0 | -0.075 | -0.059 | 27.615 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 387 | THR | 0 | -0.027 | -0.047 | 28.567 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 388 | MET | 0 | -0.065 | 0.002 | 23.344 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 389 | LYS | 1 | 0.883 | 0.940 | 24.406 | -9.817 | -9.817 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 390 | GLU | -1 | -0.835 | -0.904 | 17.685 | 14.820 | 14.820 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 391 | PRO | 0 | 0.014 | -0.007 | 16.667 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 392 | PRO | 0 | -0.029 | -0.006 | 16.653 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 393 | TYR | 0 | -0.059 | -0.038 | 12.035 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 394 | VAL | 0 | 0.037 | -0.001 | 11.545 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 395 | SER | 0 | -0.092 | -0.072 | 6.950 | 2.201 | 2.201 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 396 | SER | 0 | 0.023 | 0.044 | 9.102 | -1.591 | -1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 397 | LEU | 0 | -0.058 | -0.038 | 4.915 | 3.616 | 3.616 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 398 | ARG | 1 | 0.951 | 0.995 | 6.815 | -27.579 | -27.579 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 399 | ILE | 0 | -0.047 | -0.042 | 7.356 | 4.309 | 4.309 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 400 | GLU | -1 | -0.863 | -0.937 | 9.655 | 20.060 | 20.060 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 401 | ILE | 0 | -0.051 | -0.014 | 11.792 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 402 | PRO | 0 | -0.010 | -0.008 | 13.473 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 403 | ALA | 0 | 0.053 | 0.007 | 15.988 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 404 | ASP | -1 | -0.974 | -0.966 | 19.344 | 14.492 | 14.492 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 405 | ILE | 0 | -0.018 | -0.002 | 18.076 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 406 | ALA | 0 | -0.014 | -0.015 | 20.653 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 407 | ALA | 0 | 0.009 | 0.010 | 19.598 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 408 | ASN | 0 | 0.076 | 0.038 | 20.941 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 409 | GLU | -1 | -0.843 | -0.950 | 22.226 | 11.862 | 11.862 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 410 | ALA | 0 | -0.006 | -0.003 | 24.189 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 411 | LEU | 0 | 0.006 | 0.020 | 17.575 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 412 | LYS | 1 | 0.934 | 0.960 | 20.042 | -12.807 | -12.807 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 413 | VAL | 0 | -0.010 | -0.004 | 21.117 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 414 | ARG | 1 | 0.979 | 0.994 | 20.172 | -13.770 | -13.770 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 415 | LEU | 0 | -0.016 | -0.018 | 15.542 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 416 | LEU | 0 | -0.070 | -0.025 | 18.331 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 417 | GLU | -1 | -0.939 | -0.961 | 20.156 | 11.196 | 11.196 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 418 | THR | 0 | -0.106 | -0.047 | 15.717 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 419 | GLU | -1 | -0.883 | -0.949 | 17.338 | 14.255 | 14.255 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 420 | GLY | 0 | 0.039 | -0.013 | 14.532 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 421 | VAL | 0 | -0.077 | -0.027 | 13.844 | 1.075 | 1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 422 | LYS | 1 | 0.886 | 0.951 | 14.924 | -15.687 | -15.687 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 423 | GLU | -1 | -0.916 | -0.972 | 15.671 | 14.669 | 14.669 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 424 | VAL | 0 | 0.019 | 0.015 | 15.675 | 1.068 | 1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 425 | LEU | 0 | -0.032 | -0.012 | 16.313 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 426 | ILE | 0 | 0.000 | -0.007 | 16.486 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 427 | ALA | 0 | -0.036 | -0.014 | 15.635 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 428 | GLU | -1 | -0.859 | -0.952 | 17.562 | 13.333 | 13.333 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 429 | GLU | -1 | -0.981 | -0.975 | 20.286 | 13.250 | 13.250 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 430 | GLU | -1 | -0.911 | -0.931 | 13.964 | 20.711 | 20.711 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 431 | HIS | 0 | -0.002 | 0.016 | 16.575 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 432 | SER | 0 | -0.040 | -0.047 | 12.291 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 433 | ALA | 0 | 0.005 | 0.000 | 12.820 | -1.301 | -1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | A | 434 | TYR | 0 | -0.081 | -0.047 | 11.028 | 2.993 | 2.993 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 435 | VAL | 0 | 0.004 | 0.000 | 11.324 | -1.460 | -1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 436 | LYS | 1 | 0.872 | 0.936 | 11.090 | -15.662 | -15.662 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 437 | ILE | 0 | -0.004 | 0.016 | 7.710 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 438 | ASP | -1 | -0.776 | -0.903 | 11.684 | 17.504 | 17.504 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 439 | SER | 0 | -0.026 | -0.024 | 8.433 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 440 | LYS | 1 | 0.851 | 0.891 | 9.941 | -14.338 | -14.338 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 441 | VAL | 0 | -0.029 | 0.009 | 12.894 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 442 | THR | 0 | 0.054 | 0.063 | 10.840 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 443 | ASN | 0 | -0.051 | -0.058 | 6.672 | 1.832 | 1.832 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 444 | ARG | 1 | 0.960 | 0.987 | 2.232 | -52.735 | -51.860 | 1.521 | -0.819 | -1.576 | 0.003 |
443 | A | 445 | PHE | 0 | 0.013 | 0.001 | 5.279 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 446 | GLU | -1 | -0.841 | -0.904 | 9.134 | 18.205 | 18.205 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 447 | VAL | 0 | 0.030 | 0.018 | 10.289 | -1.412 | -1.412 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 448 | GLU | -1 | -0.899 | -0.970 | 7.946 | 33.313 | 33.313 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 449 | GLN | 0 | -0.058 | -0.048 | 11.723 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 450 | ALA | 0 | 0.013 | 0.008 | 14.395 | -1.085 | -1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 451 | ILE | 0 | -0.043 | -0.024 | 12.613 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 452 | ARG | 1 | 0.926 | 0.973 | 12.577 | -21.548 | -21.548 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 453 | GLN | 0 | -0.062 | -0.023 | 17.821 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | A | 454 | ALA | 0 | -0.059 | -0.017 | 20.552 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | A | 455 | LEU | 0 | 0.041 | 0.037 | 20.726 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |