FMODB ID: 3N62L
Calculation Name: 6XE1-EHL-Xray232
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
ligand 3-letter code: NAG
PDB ID: 6XE1
Chain ID: EHL
UniProt ID: P0DTC2
Base Structure: X-ray
Registration Date: 2021-05-23
Reference: C. Watanabe, T. Honma et. al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | All crystal waters in PDB. |
Procedure | Auto-FMO protocol ver. 2.20210516 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 651 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -12895172.437502 |
---|---|
FMO2-HF: Nuclear repulsion | 12649972.764628 |
FMO2-HF: Total energy | -245199.672873 |
FMO2-MP2: Total energy | -245914.116868 |
3D Structure
Ligand structure
Ligand Interaction
SARS-CoV-2 spike protein and antibody binding energy (frag 428-630 : frag 1-427)
"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. |
-357.4799 | -306.3736 | 220.4043 | -107.9788 | -163.5318 | 0.0073 |
Interactive mode: IFIE and PIEDA for fragment #1(H:1:PCA )
Summations of interaction energy for
fragment #1(H:1:PCA )
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. |
-13.459 | -6.682 | 1.871 | -3.011 | -5.637 | -0.008 |
Interaction energy analysis for fragmet #1(H:1:PCA )
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 | H | 3 | GLN | 0 | -0.002 | 0.016 | 2.773 | -4.150 | -0.775 | 0.737 | -1.528 | -2.584 | -0.007 |
4 | H | 4 | LEU | 0 | 0.017 | 0.011 | 4.370 | 1.335 | 1.428 | -0.001 | -0.004 | -0.088 | 0.000 |
5 | H | 5 | VAL | 0 | 0.006 | 0.000 | 6.542 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.825 | -0.920 | 9.305 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.019 | -0.015 | 13.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.033 | 0.006 | 16.135 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | 0.006 | 0.018 | 19.381 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | 0.001 | -0.008 | 21.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.044 | -0.018 | 24.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | ILE | 0 | -0.014 | 0.008 | 28.402 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.063 | 0.028 | 30.714 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | -0.006 | -0.024 | 33.713 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.023 | -0.003 | 34.922 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | 0.000 | 0.007 | 32.527 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.012 | -0.042 | 28.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | LEU | 0 | -0.025 | -0.007 | 24.248 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | ARG | 1 | 0.923 | 0.954 | 19.671 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | 0.011 | 0.031 | 18.551 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | -0.006 | -0.009 | 15.787 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 92 | CYS | 0 | -0.069 | -0.010 | 11.988 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.025 | 0.025 | 8.991 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.048 | 0.023 | 7.248 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | -0.007 | -0.005 | 2.347 | -3.047 | -1.451 | 0.986 | -0.815 | -1.767 | -0.004 |
26 | H | 26 | GLY | 0 | 0.022 | 0.010 | 3.382 | -2.365 | -0.984 | 0.126 | -0.501 | -1.006 | 0.002 |
27 | H | 27 | VAL | 0 | 0.016 | 0.016 | 3.997 | -2.553 | -2.221 | 0.023 | -0.163 | -0.192 | 0.001 |
28 | H | 28 | ILE | 0 | 0.013 | 0.023 | 7.663 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | VAL | 0 | 0.006 | 0.010 | 10.303 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.027 | -0.029 | 13.341 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | SER | 0 | -0.025 | 0.011 | 13.138 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | ASN | 0 | 0.003 | -0.008 | 11.789 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TYR | 0 | -0.048 | -0.021 | 15.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | -0.026 | -0.008 | 11.222 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | SER | 0 | 0.022 | 0.001 | 16.659 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | -0.004 | 0.002 | 16.161 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.004 | -0.005 | 19.246 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.776 | 0.858 | 20.309 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | 0.029 | 0.024 | 22.514 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | ALA | 0 | 0.040 | 0.033 | 24.664 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | 0.032 | -0.002 | 27.768 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLY | 0 | 0.028 | 0.034 | 27.860 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.811 | 0.898 | 28.141 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.100 | 0.053 | 27.149 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | -0.021 | 0.003 | 21.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.781 | -0.851 | 25.042 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | 0.014 | 0.003 | 22.296 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | -0.006 | -0.003 | 22.968 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | SER | 0 | -0.008 | -0.033 | 22.589 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | VAL | 0 | -0.013 | 0.004 | 20.229 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | 0.001 | 0.007 | 18.843 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | TYR | 0 | 0.038 | 0.011 | 19.999 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | SER | 0 | -0.012 | -0.002 | 18.244 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | GLY | 0 | 0.065 | 0.035 | 19.649 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | GLY | 0 | 0.003 | 0.010 | 22.707 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | SER | 0 | -0.010 | -0.019 | 23.657 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | THR | 0 | -0.039 | -0.005 | 23.648 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | TYR | 0 | -0.002 | -0.013 | 25.312 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | 0.019 | 0.015 | 25.429 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | ALA | 0 | 0.053 | 0.036 | 27.628 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | ASP | -1 | -0.828 | -0.917 | 29.519 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | SER | 0 | -0.005 | 0.000 | 30.050 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | VAL | 0 | 0.013 | 0.003 | 27.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | LYS | 1 | 0.829 | 0.911 | 30.359 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | GLY | 0 | 0.006 | 0.018 | 31.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | ARG | 1 | 0.757 | 0.848 | 31.119 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | PHE | 0 | 0.014 | 0.003 | 25.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | THR | 0 | -0.036 | -0.022 | 25.642 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ILE | 0 | -0.014 | 0.008 | 19.294 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | SER | 0 | -0.013 | -0.011 | 20.607 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | ARG | 1 | 0.853 | 0.904 | 16.342 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ASP | -1 | -0.774 | -0.839 | 15.980 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASN | 0 | 0.041 | 0.019 | 14.513 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | SER | 0 | -0.072 | -0.059 | 13.949 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | LYS | 1 | 0.852 | 0.906 | 12.264 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | ASN | 0 | -0.025 | -0.017 | 7.686 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | THR | 0 | 0.029 | 0.013 | 10.339 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LEU | 0 | 0.009 | 0.004 | 12.888 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | TYR | 0 | -0.027 | -0.024 | 15.384 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | LEU | 0 | 0.013 | 0.001 | 18.380 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | GLN | 0 | -0.009 | -0.001 | 21.334 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | MET | 0 | -0.041 | -0.014 | 23.838 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 82 | ASN | 0 | 0.064 | 0.040 | 27.006 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 82 | SER | 0 | 0.001 | 0.005 | 30.702 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 82 | LEU | 0 | -0.006 | 0.015 | 27.616 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 83 | ARG | 1 | 0.838 | 0.889 | 31.791 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 84 | ALA | 0 | 0.061 | 0.032 | 32.219 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 85 | GLU | -1 | -0.805 | -0.892 | 32.332 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 86 | ASP | -1 | -0.756 | -0.833 | 28.253 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 87 | THR | 0 | -0.023 | -0.007 | 27.304 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 88 | ALA | 0 | -0.004 | -0.007 | 24.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 89 | VAL | 0 | -0.013 | 0.007 | 19.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 90 | TYR | 0 | -0.034 | -0.039 | 19.794 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 91 | TYR | 0 | 0.044 | 0.002 | 15.896 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 93 | ALA | 0 | 0.052 | 0.017 | 13.101 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 94 | ARG | 1 | 0.775 | 0.850 | 10.046 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 95 | ASP | -1 | -0.874 | -0.952 | 14.433 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 96 | LEU | 0 | -0.010 | 0.005 | 13.462 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 97 | ASP | -1 | -0.788 | -0.894 | 17.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 98 | VAL | 0 | -0.032 | -0.036 | 21.276 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 99 | SER | 0 | -0.011 | -0.006 | 19.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 100 | GLY | 0 | -0.021 | -0.028 | 17.161 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 100 | GLY | 0 | -0.021 | 0.011 | 17.675 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 100 | MET | 0 | -0.015 | -0.010 | 16.584 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 101 | ASP | -1 | -0.732 | -0.839 | 11.978 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 102 | VAL | 0 | -0.056 | -0.020 | 8.693 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 103 | TRP | 0 | -0.003 | -0.033 | 10.905 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 104 | GLY | 0 | 0.007 | 0.010 | 10.194 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 105 | GLN | 0 | -0.038 | -0.026 | 11.192 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 106 | GLY | 0 | 0.020 | 0.020 | 12.738 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 107 | THR | 0 | -0.059 | -0.039 | 16.010 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 108 | THR | 0 | 0.014 | -0.001 | 18.121 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 109 | VAL | 0 | 0.011 | 0.017 | 21.898 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 110 | THR | 0 | -0.071 | -0.046 | 24.796 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 111 | VAL | 0 | 0.032 | 0.023 | 28.502 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 112 | SER | 0 | 0.001 | -0.011 | 31.495 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 113 | SER | 0 | 0.028 | 0.007 | 34.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 114 | ALA | 0 | -0.044 | -0.004 | 36.622 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 115 | SER | 0 | 0.018 | 0.007 | 36.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 116 | THR | 0 | -0.046 | -0.020 | 33.894 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 117 | LYS | 1 | 0.813 | 0.905 | 36.916 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 118 | GLY | 0 | 0.098 | 0.058 | 38.223 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 119 | PRO | 0 | -0.050 | -0.024 | 37.779 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 120 | SER | 0 | 0.015 | 0.010 | 40.480 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 121 | VAL | 0 | -0.023 | -0.004 | 41.647 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 122 | PHE | 0 | 0.011 | -0.005 | 44.334 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 123 | PRO | 0 | 0.024 | 0.016 | 46.179 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 124 | LEU | 0 | -0.060 | -0.024 | 44.877 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 125 | ALA | 0 | 0.039 | 0.015 | 48.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 126 | PRO | 0 | 0.020 | 0.018 | 51.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 127 | SER | 0 | 0.011 | 0.014 | 52.628 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 128 | SER | 0 | 0.019 | 0.009 | 55.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 129 | LYS | 1 | 1.000 | 0.989 | 57.002 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 130 | SER | 0 | -0.022 | -0.030 | 52.601 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 131 | THR | 0 | -0.033 | -0.012 | 53.065 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 132 | SER | 0 | -0.068 | -0.028 | 50.558 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 133 | GLY | 0 | 0.056 | 0.011 | 53.200 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 134 | GLY | 0 | 0.005 | 0.012 | 54.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 135 | THR | 0 | -0.062 | -0.029 | 48.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 136 | ALA | 0 | 0.009 | -0.006 | 50.530 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 137 | ALA | 0 | 0.007 | 0.008 | 46.820 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 138 | LEU | 0 | -0.008 | 0.002 | 45.935 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 139 | GLY | 0 | 0.039 | 0.001 | 44.333 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 196 | CYS | 0 | -0.027 | 0.009 | 41.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 141 | LEU | 0 | -0.009 | -0.001 | 42.499 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 142 | VAL | 0 | -0.018 | -0.013 | 37.821 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 143 | LYS | 1 | 0.912 | 0.941 | 39.776 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 144 | ASP | -1 | -0.775 | -0.886 | 41.145 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 145 | TYR | 0 | -0.052 | -0.032 | 33.646 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 146 | PHE | 0 | 0.048 | 0.024 | 33.100 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 147 | PRO | 0 | 0.023 | 0.016 | 30.628 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 148 | GLU | -1 | -0.778 | -0.879 | 29.237 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 149 | PRO | 0 | -0.020 | -0.003 | 26.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 150 | VAL | 0 | -0.020 | -0.019 | 29.874 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 151 | THR | 0 | -0.062 | -0.031 | 29.745 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 152 | VAL | 0 | 0.013 | -0.012 | 32.616 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 153 | SER | 0 | -0.016 | 0.008 | 34.595 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 154 | TRP | 0 | 0.053 | 0.013 | 36.600 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 155 | ASN | 0 | 0.002 | -0.006 | 39.647 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 156 | SER | 0 | -0.016 | -0.020 | 39.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 157 | GLY | 0 | 0.002 | 0.010 | 36.330 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 158 | ALA | 0 | -0.019 | -0.003 | 36.918 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 159 | LEU | 0 | -0.045 | -0.013 | 39.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 160 | THR | 0 | 0.011 | -0.001 | 34.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 161 | SER | 0 | 0.000 | -0.003 | 36.539 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 162 | GLY | 0 | 0.035 | 0.013 | 39.218 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 163 | VAL | 0 | -0.023 | 0.001 | 36.763 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 164 | HIS | 0 | -0.009 | -0.010 | 36.837 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 165 | THR | 0 | -0.003 | -0.003 | 34.525 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 166 | PHE | 0 | -0.055 | -0.004 | 34.306 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 167 | PRO | 0 | 0.044 | 0.017 | 31.800 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 168 | ALA | 0 | 0.009 | 0.028 | 32.562 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 169 | VAL | 0 | -0.007 | -0.006 | 34.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 170 | LEU | 0 | -0.022 | -0.003 | 34.752 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 171 | GLN | 0 | 0.016 | 0.017 | 37.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 172 | SER | 0 | 0.025 | -0.010 | 40.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 173 | SER | 0 | -0.049 | -0.026 | 42.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 174 | GLY | 0 | 0.010 | 0.012 | 38.992 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 175 | LEU | 0 | -0.076 | -0.024 | 37.760 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 176 | TYR | 0 | 0.008 | -0.003 | 31.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 177 | SER | 0 | -0.010 | -0.011 | 37.246 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 178 | LEU | 0 | 0.010 | 0.020 | 34.701 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 179 | SER | 0 | -0.001 | 0.002 | 38.247 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 180 | SER | 0 | -0.009 | -0.014 | 37.892 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 181 | VAL | 0 | 0.018 | -0.009 | 39.767 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 182 | VAL | 0 | 0.026 | 0.013 | 40.955 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 183 | THR | 0 | -0.042 | -0.008 | 43.178 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 184 | VAL | 0 | 0.035 | 0.015 | 45.140 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 185 | PRO | 0 | 0.058 | 0.021 | 47.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 186 | SER | 0 | 0.012 | 0.010 | 51.184 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 187 | SER | 0 | -0.003 | -0.009 | 54.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 188 | SER | 0 | 0.018 | -0.001 | 50.396 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 189 | LEU | 0 | -0.032 | 0.000 | 51.328 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 190 | GLY | 0 | -0.005 | 0.001 | 53.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 191 | THR | 0 | -0.026 | -0.012 | 53.987 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 192 | GLN | 0 | -0.029 | -0.008 | 48.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 193 | THR | 0 | 0.006 | 0.018 | 49.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 194 | TYR | 0 | 0.009 | -0.014 | 45.891 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 195 | ILE | 0 | -0.017 | -0.012 | 43.241 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 197 | ASN | 0 | -0.013 | -0.017 | 38.489 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 198 | VAL | 0 | 0.024 | 0.014 | 37.342 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 199 | ASN | 0 | -0.031 | -0.024 | 33.172 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 200 | HIS | 0 | 0.017 | -0.012 | 33.511 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 201 | LYS | 1 | 0.969 | 0.973 | 28.465 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 202 | PRO | 0 | 0.040 | 0.025 | 30.010 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 203 | SER | 0 | 0.013 | 0.010 | 32.189 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 204 | ASN | 0 | -0.046 | -0.011 | 34.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 205 | THR | 0 | 0.041 | 0.036 | 36.191 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 206 | LYS | 1 | 0.827 | 0.891 | 37.210 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 207 | VAL | 0 | 0.010 | 0.008 | 39.445 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 208 | ASP | -1 | -0.788 | -0.866 | 41.095 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 209 | LYS | 1 | 0.842 | 0.915 | 43.469 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 210 | LYS | 1 | 0.866 | 0.909 | 45.813 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 211 | VAL | 0 | -0.059 | -0.037 | 46.623 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | H | 212 | GLU | -1 | -0.791 | -0.872 | 49.414 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | H | 213 | PRO | 0 | 0.031 | 0.000 | 52.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | H | 214 | LYS | 1 | 0.842 | 0.917 | 55.461 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | L | 1 | PCA | 0 | -0.015 | -0.026 | 32.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | L | 2 | ILE | 0 | 0.001 | 0.014 | 33.112 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | L | 3 | VAL | 0 | 0.028 | 0.029 | 33.317 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | L | 4 | LEU | 0 | -0.015 | -0.009 | 29.605 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | L | 5 | THR | 0 | 0.000 | -0.008 | 33.586 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | L | 6 | GLN | 0 | -0.016 | -0.027 | 29.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | L | 7 | SER | 0 | -0.018 | 0.012 | 34.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | L | 8 | PRO | 0 | 0.047 | 0.015 | 35.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | L | 9 | GLY | 0 | 0.060 | 0.022 | 34.796 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | L | 10 | THR | 0 | -0.024 | -0.016 | 33.814 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | L | 11 | LEU | 0 | -0.005 | -0.009 | 32.573 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | L | 12 | SER | 0 | 0.014 | -0.007 | 34.181 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | L | 13 | LEU | 0 | -0.051 | -0.013 | 33.408 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | L | 14 | SER | 0 | 0.054 | 0.006 | 34.415 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | L | 15 | PRO | 0 | -0.024 | -0.024 | 31.013 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | L | 16 | GLY | 0 | 0.007 | 0.011 | 32.092 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | L | 17 | GLU | -1 | -0.778 | -0.856 | 33.769 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | L | 18 | ARG | 1 | 0.961 | 0.991 | 33.264 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | L | 19 | ALA | 0 | 0.003 | 0.003 | 30.734 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | L | 20 | THR | 0 | -0.031 | -0.033 | 32.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | L | 21 | LEU | 0 | -0.008 | 0.008 | 29.148 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | L | 22 | SER | 0 | -0.015 | 0.002 | 32.619 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | L | 88 | CYS | 0 | -0.061 | -0.022 | 25.320 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | L | 24 | ARG | 1 | 0.822 | 0.915 | 33.594 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | L | 25 | ALA | 0 | 0.015 | 0.009 | 34.700 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | L | 26 | SER | 0 | 0.003 | 0.010 | 36.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | L | 27 | GLN | 0 | -0.006 | -0.015 | 37.287 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | L | 27 | SER | 0 | 0.024 | 0.009 | 37.331 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | L | 28 | VAL | 0 | 0.035 | 0.022 | 31.277 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | L | 29 | SER | 0 | -0.019 | 0.001 | 32.306 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | L | 30 | SER | 0 | 0.049 | 0.001 | 30.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | L | 31 | SER | 0 | 0.003 | 0.002 | 27.664 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | L | 32 | TYR | 0 | -0.040 | -0.028 | 26.173 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | L | 33 | LEU | 0 | 0.006 | 0.019 | 27.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | L | 34 | ALA | 0 | -0.016 | -0.001 | 22.553 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | L | 35 | TRP | 0 | -0.006 | -0.010 | 23.408 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | L | 36 | TYR | 0 | 0.006 | -0.005 | 18.410 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | L | 37 | GLN | 0 | 0.003 | 0.000 | 20.415 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | L | 38 | GLN | 0 | 0.033 | 0.008 | 19.865 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | L | 39 | LYS | 1 | 0.855 | 0.919 | 20.422 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | L | 40 | PRO | 0 | 0.045 | 0.015 | 21.365 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | L | 41 | GLY | 0 | -0.014 | -0.002 | 21.046 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | L | 42 | GLN | 0 | -0.031 | -0.003 | 17.100 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | L | 43 | ALA | 0 | 0.076 | 0.042 | 14.470 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | L | 44 | PRO | 0 | -0.060 | -0.027 | 16.610 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | L | 45 | ARG | 1 | 0.912 | 0.973 | 14.718 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | L | 46 | LEU | 0 | 0.002 | 0.007 | 16.320 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | L | 47 | LEU | 0 | -0.079 | -0.035 | 17.748 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | L | 48 | ILE | 0 | 0.002 | -0.005 | 20.409 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | L | 49 | TYR | 0 | 0.036 | 0.032 | 18.964 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | L | 50 | GLY | 0 | 0.078 | 0.042 | 22.768 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | L | 51 | ALA | 0 | -0.048 | -0.027 | 25.672 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | L | 52 | SER | 0 | -0.088 | -0.038 | 26.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | L | 53 | SER | 0 | 0.026 | 0.032 | 22.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | L | 54 | ARG | 1 | 0.840 | 0.907 | 20.697 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | L | 55 | ALA | 0 | 0.031 | 0.025 | 16.220 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | L | 56 | THR | 0 | 0.001 | -0.019 | 12.841 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | L | 57 | GLY | 0 | 0.027 | 0.016 | 13.713 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | L | 58 | ILE | 0 | -0.085 | -0.022 | 15.060 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | L | 59 | PRO | 0 | 0.031 | 0.004 | 18.491 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | L | 60 | ASP | -1 | -0.807 | -0.915 | 21.280 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | L | 61 | ARG | 1 | 0.718 | 0.842 | 22.755 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | L | 62 | PHE | 0 | -0.019 | 0.000 | 21.889 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | L | 63 | SER | 0 | -0.016 | -0.013 | 25.463 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | L | 64 | GLY | 0 | 0.005 | -0.005 | 27.751 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | L | 65 | SER | 0 | 0.012 | 0.010 | 28.902 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | L | 66 | GLY | 0 | 0.053 | 0.006 | 31.899 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | L | 67 | SER | 0 | -0.007 | -0.007 | 33.768 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | L | 68 | GLY | 0 | 0.025 | 0.021 | 35.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | L | 69 | THR | 0 | -0.001 | -0.017 | 36.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | L | 70 | ASP | -1 | -0.825 | -0.879 | 37.261 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | L | 71 | PHE | 0 | 0.015 | 0.008 | 31.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | L | 72 | THR | 0 | -0.012 | -0.016 | 32.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | L | 73 | LEU | 0 | 0.033 | 0.041 | 25.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | L | 74 | THR | 0 | -0.019 | -0.036 | 29.458 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | L | 75 | ILE | 0 | -0.011 | 0.020 | 26.443 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | L | 76 | SER | 0 | -0.007 | -0.015 | 29.254 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | L | 77 | ARG | 1 | 0.838 | 0.888 | 30.172 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | L | 78 | LEU | 0 | -0.038 | -0.004 | 28.890 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | L | 79 | GLU | -1 | -0.768 | -0.858 | 25.714 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | L | 80 | PRO | 0 | 0.003 | -0.010 | 26.538 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | L | 81 | GLU | -1 | -0.809 | -0.880 | 21.078 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | L | 82 | ASP | -1 | -0.737 | -0.843 | 22.985 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | L | 83 | PHE | 0 | -0.026 | 0.001 | 25.194 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | L | 84 | ALA | 0 | 0.003 | -0.003 | 23.842 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | L | 85 | VAL | 0 | -0.010 | 0.003 | 24.930 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | L | 86 | TYR | 0 | -0.012 | -0.022 | 24.502 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | L | 87 | TYR | 0 | -0.005 | -0.008 | 23.142 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | L | 89 | GLN | 0 | 0.033 | 0.013 | 22.712 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | L | 90 | GLN | 0 | 0.009 | 0.003 | 26.554 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | L | 91 | TYR | 0 | 0.017 | -0.021 | 24.107 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | L | 92 | GLY | 0 | 0.045 | 0.027 | 26.485 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | L | 93 | SER | 0 | -0.003 | 0.003 | 29.245 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | L | 94 | SER | 0 | -0.018 | 0.020 | 29.904 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | L | 95 | PRO | 0 | 0.017 | -0.002 | 28.847 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | L | 96 | GLN | 0 | -0.010 | -0.007 | 22.173 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | L | 97 | THR | 0 | -0.028 | -0.020 | 27.323 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | L | 98 | PHE | 0 | 0.016 | -0.009 | 21.649 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | L | 99 | GLY | 0 | 0.005 | 0.010 | 27.733 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | L | 100 | GLN | 0 | -0.030 | -0.017 | 29.070 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | L | 101 | GLY | 0 | 0.008 | 0.007 | 28.962 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | L | 102 | THR | 0 | -0.060 | -0.032 | 29.246 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | L | 103 | LYS | 1 | 0.902 | 0.952 | 29.247 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | L | 104 | LEU | 0 | -0.023 | 0.001 | 28.024 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | L | 105 | GLU | -1 | -0.801 | -0.830 | 30.131 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | L | 106 | ILE | 0 | 0.043 | 0.033 | 30.323 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | L | 107 | LYS | 1 | 0.787 | 0.876 | 33.821 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | L | 108 | ARG | 1 | 0.849 | 0.925 | 37.482 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | L | 109 | THR | 0 | 0.021 | 0.002 | 39.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | L | 110 | VAL | 0 | -0.005 | 0.011 | 43.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | L | 111 | ALA | 0 | -0.014 | -0.004 | 43.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | L | 112 | ALA | 0 | 0.041 | 0.022 | 45.389 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | L | 113 | PRO | 0 | -0.014 | 0.009 | 45.506 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | L | 114 | SER | 0 | 0.011 | 0.017 | 46.730 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | L | 115 | VAL | 0 | 0.016 | 0.013 | 47.454 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | L | 116 | PHE | 0 | -0.019 | -0.015 | 47.078 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | L | 117 | ILE | 0 | -0.011 | -0.009 | 49.595 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | L | 118 | PHE | 0 | -0.003 | -0.001 | 46.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | L | 119 | PRO | 0 | 0.001 | -0.001 | 51.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | L | 120 | PRO | 0 | -0.002 | 0.025 | 51.529 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | L | 121 | SER | 0 | 0.013 | 0.008 | 51.077 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | L | 122 | ASP | -1 | -0.727 | -0.871 | 52.922 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | L | 123 | GLU | -1 | -0.850 | -0.924 | 51.332 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | L | 124 | GLN | 0 | 0.017 | 0.034 | 47.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | L | 125 | LEU | 0 | 0.025 | 0.007 | 51.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | L | 126 | LYS | 1 | 0.890 | 0.959 | 55.055 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | L | 127 | SER | 0 | -0.013 | 0.000 | 50.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | L | 128 | GLY | 0 | 0.029 | 0.032 | 52.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | L | 129 | THR | 0 | -0.091 | -0.047 | 49.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | L | 130 | ALA | 0 | 0.019 | -0.001 | 52.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | L | 131 | SER | 0 | -0.008 | -0.016 | 47.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | L | 132 | VAL | 0 | -0.036 | -0.007 | 49.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | L | 133 | VAL | 0 | 0.014 | 0.008 | 45.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | L | 194 | CYS | 0 | -0.040 | -0.007 | 47.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | L | 135 | LEU | 0 | -0.025 | 0.001 | 42.838 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | L | 136 | LEU | 0 | 0.033 | 0.016 | 44.089 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | L | 137 | ASN | 0 | 0.005 | -0.018 | 42.519 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | L | 138 | ASN | 0 | 0.002 | -0.010 | 39.354 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | L | 139 | PHE | 0 | -0.018 | 0.008 | 41.420 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | L | 140 | TYR | 0 | 0.034 | -0.013 | 37.400 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | L | 141 | PRO | 0 | 0.015 | 0.012 | 40.634 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | L | 142 | ARG | 1 | 0.962 | 0.965 | 36.318 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | L | 143 | GLU | -1 | -0.855 | -0.907 | 40.148 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | L | 144 | ALA | 0 | 0.013 | -0.002 | 43.057 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | L | 145 | LYS | 1 | 0.910 | 0.974 | 45.316 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | L | 146 | VAL | 0 | 0.033 | 0.015 | 45.852 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | L | 147 | GLN | 0 | -0.035 | -0.026 | 48.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | L | 148 | TRP | 0 | -0.014 | -0.002 | 47.821 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | L | 149 | LYS | 1 | 0.818 | 0.899 | 52.663 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | L | 150 | VAL | 0 | -0.011 | -0.009 | 55.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | L | 151 | ASP | -1 | -0.775 | -0.888 | 58.628 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | L | 152 | ASN | 0 | -0.037 | -0.024 | 60.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | L | 153 | ALA | 0 | 0.029 | 0.040 | 60.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | L | 154 | LEU | 0 | 0.008 | -0.006 | 55.536 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | L | 155 | GLN | 0 | -0.025 | 0.003 | 53.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | L | 156 | SER | 0 | 0.007 | -0.007 | 50.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | L | 157 | GLY | 0 | 0.037 | 0.026 | 48.746 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | L | 158 | ASN | 0 | -0.046 | -0.027 | 48.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | L | 159 | SER | 0 | -0.018 | 0.002 | 47.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | L | 160 | GLN | 0 | 0.006 | 0.004 | 40.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | L | 161 | GLU | -1 | -0.835 | -0.912 | 41.045 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | L | 162 | SER | 0 | -0.027 | -0.024 | 36.094 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | L | 163 | VAL | 0 | -0.037 | -0.018 | 35.236 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | L | 164 | THR | 0 | 0.005 | -0.003 | 34.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | L | 165 | GLU | -1 | -0.891 | -0.961 | 27.486 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | L | 166 | GLN | 0 | -0.096 | -0.054 | 31.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | L | 167 | ASP | -1 | -0.765 | -0.855 | 31.609 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | L | 168 | SER | 0 | -0.030 | -0.036 | 29.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | L | 169 | LYS | 1 | 0.822 | 0.902 | 31.280 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | L | 170 | ASP | -1 | -0.742 | -0.840 | 34.544 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | L | 171 | SER | 0 | -0.043 | -0.014 | 34.738 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | L | 172 | THR | 0 | -0.077 | -0.055 | 35.828 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | L | 173 | TYR | 0 | -0.032 | -0.045 | 34.083 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | L | 174 | SER | 0 | 0.065 | 0.036 | 37.737 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | L | 175 | LEU | 0 | -0.045 | -0.012 | 38.487 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | L | 176 | SER | 0 | -0.003 | 0.004 | 40.271 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | L | 177 | SER | 0 | 0.014 | -0.013 | 41.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | L | 178 | THR | 0 | -0.001 | -0.017 | 43.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | L | 179 | LEU | 0 | 0.019 | 0.036 | 46.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | L | 180 | THR | 0 | -0.042 | -0.012 | 46.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | L | 181 | LEU | 0 | 0.003 | 0.009 | 49.435 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | L | 182 | SER | 0 | 0.050 | 0.019 | 52.405 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | L | 183 | LYS | 1 | 0.874 | 0.934 | 54.560 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | L | 184 | ALA | 0 | 0.048 | 0.018 | 57.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | L | 185 | ASP | -1 | -0.808 | -0.902 | 56.934 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | L | 186 | TYR | 0 | 0.046 | 0.013 | 56.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | L | 187 | GLU | -1 | -0.879 | -0.971 | 58.122 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | L | 188 | LYS | 1 | 0.820 | 0.918 | 60.383 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | L | 189 | HIS | 1 | 0.866 | 0.955 | 59.358 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | L | 190 | LYS | 1 | 0.895 | 0.953 | 62.387 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | L | 191 | VAL | 0 | -0.021 | -0.016 | 60.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | L | 192 | TYR | 0 | -0.011 | -0.009 | 55.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | L | 193 | ALA | 0 | 0.017 | -0.009 | 56.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | L | 195 | GLU | -1 | -0.849 | -0.917 | 52.920 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | L | 196 | VAL | 0 | 0.036 | 0.008 | 48.465 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | L | 197 | THR | 0 | -0.039 | -0.016 | 49.862 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | L | 198 | HIS | 0 | 0.069 | 0.023 | 43.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | L | 199 | GLN | 0 | 0.031 | 0.017 | 46.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | L | 200 | GLY | 0 | -0.013 | -0.016 | 48.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | L | 201 | LEU | 0 | -0.069 | -0.029 | 49.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | L | 202 | SER | 0 | 0.026 | 0.014 | 52.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | L | 203 | SER | 0 | -0.003 | -0.002 | 55.968 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | L | 204 | PRO | 0 | -0.029 | -0.012 | 54.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | L | 205 | VAL | 0 | 0.026 | 0.030 | 52.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | L | 206 | THR | 0 | 0.011 | -0.018 | 54.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | L | 207 | LYS | 1 | 0.850 | 0.948 | 52.955 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | L | 208 | SER | 0 | 0.022 | -0.006 | 55.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | L | 209 | PHE | 0 | 0.001 | 0.001 | 54.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | L | 210 | ASN | 0 | 0.028 | 0.007 | 59.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | L | 211 | ARG | 1 | 0.863 | 0.951 | 60.250 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | E | 326 | ILE | 0 | -0.009 | -0.011 | 73.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | E | 327 | VAL | 0 | 0.039 | 0.018 | 69.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | E | 328 | ARG | 1 | 0.936 | 0.959 | 69.537 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | E | 329 | PHE | 0 | 0.054 | 0.039 | 63.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | E | 330 | PRO | 0 | 0.038 | 0.007 | 63.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | E | 331 | ASN | 0 | -0.018 | 0.004 | 66.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | E | 332 | ILE | 0 | -0.053 | -0.015 | 61.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | E | 333 | THR | 0 | 0.043 | 0.011 | 65.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | E | 334 | ASN | 0 | -0.060 | -0.014 | 61.638 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | E | 335 | LEU | 0 | 0.068 | 0.030 | 61.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | E | 361 | CYS | 0 | -0.062 | -0.020 | 55.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | E | 337 | PRO | 0 | 0.051 | 0.035 | 53.491 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | E | 338 | PHE | 0 | 0.008 | -0.020 | 52.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | E | 339 | GLY | 0 | 0.016 | 0.008 | 52.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | E | 340 | GLU | -1 | -0.808 | -0.886 | 50.954 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | E | 341 | VAL | 0 | -0.027 | -0.011 | 46.913 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | E | 342 | PHE | 0 | 0.001 | -0.019 | 48.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | E | 343 | ASN | 0 | -0.013 | -0.007 | 49.878 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | E | 344 | ALA | 0 | 0.009 | 0.034 | 47.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | E | 345 | THR | 0 | 0.008 | -0.005 | 47.706 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | E | 346 | ARG | 1 | 0.948 | 0.972 | 41.810 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | E | 347 | PHE | 0 | 0.027 | 0.016 | 41.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | E | 348 | ALA | 0 | 0.008 | 0.017 | 38.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | E | 349 | SER | 0 | 0.039 | 0.009 | 33.583 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | E | 350 | VAL | 0 | 0.005 | 0.015 | 32.342 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | E | 351 | TYR | 0 | 0.017 | 0.008 | 29.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | E | 352 | ALA | 0 | -0.045 | -0.027 | 31.967 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | E | 353 | TRP | 0 | -0.062 | -0.008 | 34.785 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | E | 354 | ASN | 0 | 0.060 | 0.034 | 37.799 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | E | 355 | ARG | 1 | 0.817 | 0.888 | 41.298 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | E | 356 | LYS | 1 | 0.811 | 0.906 | 43.583 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | E | 357 | ARG | 1 | 0.901 | 0.948 | 47.313 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | E | 358 | ILE | 0 | -0.037 | -0.022 | 49.126 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | E | 359 | SER | 0 | 0.044 | 0.004 | 52.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | E | 360 | ASN | 0 | -0.020 | -0.016 | 55.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | E | 362 | VAL | 0 | 0.033 | 0.024 | 60.010 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | E | 363 | ALA | 0 | -0.015 | -0.012 | 57.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | E | 364 | ASP | -1 | -0.766 | -0.875 | 59.666 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | E | 365 | TYR | 0 | 0.063 | 0.000 | 54.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | E | 366 | SER | 0 | -0.022 | -0.005 | 56.999 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | E | 367 | VAL | 0 | 0.011 | -0.006 | 59.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | E | 368 | LEU | 0 | -0.027 | 0.004 | 52.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | E | 369 | TYR | 0 | -0.033 | -0.014 | 53.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | E | 370 | ASN | 0 | -0.047 | -0.033 | 55.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | E | 371 | SER | 0 | -0.069 | -0.029 | 55.608 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | E | 372 | ALA | 0 | 0.016 | 0.002 | 53.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | E | 373 | SER | 0 | 0.001 | 0.009 | 53.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | E | 374 | PHE | 0 | -0.041 | -0.023 | 49.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | E | 375 | SER | 0 | 0.018 | 0.009 | 45.894 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | E | 376 | THR | 0 | -0.043 | -0.025 | 44.701 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | E | 377 | PHE | 0 | 0.048 | 0.028 | 47.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | E | 378 | LYS | 1 | 0.898 | 0.961 | 45.979 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | E | 432 | CYS | 0 | -0.122 | -0.052 | 48.092 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | E | 380 | TYR | 0 | 0.058 | 0.021 | 43.714 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | E | 381 | GLY | 0 | 0.058 | 0.042 | 48.664 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | E | 382 | VAL | 0 | -0.008 | -0.005 | 51.216 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | E | 383 | SER | 0 | 0.027 | 0.001 | 52.947 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | E | 384 | PRO | 0 | 0.064 | 0.021 | 54.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | E | 385 | THR | 0 | 0.019 | 0.007 | 56.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | E | 386 | LYS | 1 | 0.866 | 0.918 | 59.005 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | E | 387 | LEU | 0 | -0.007 | 0.004 | 54.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | E | 388 | ASN | 0 | 0.012 | -0.007 | 58.156 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | E | 389 | ASP | -1 | -0.844 | -0.901 | 61.269 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | E | 390 | LEU | 0 | -0.036 | -0.008 | 57.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | E | 525 | CYS | 0 | -0.064 | -0.025 | 57.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | E | 392 | PHE | 0 | 0.051 | 0.017 | 54.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | E | 393 | THR | 0 | 0.022 | 0.024 | 53.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | E | 394 | ASN | 0 | -0.037 | -0.015 | 51.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | E | 395 | VAL | 0 | 0.006 | 0.006 | 50.713 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | E | 396 | TYR | 0 | -0.061 | -0.057 | 46.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | E | 397 | ALA | 0 | 0.016 | 0.014 | 47.004 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | E | 398 | ASP | -1 | -0.743 | -0.835 | 41.249 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | E | 399 | SER | 0 | -0.014 | -0.018 | 42.033 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | E | 400 | PHE | 0 | -0.013 | -0.012 | 37.669 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | E | 401 | VAL | 0 | 0.005 | 0.011 | 37.769 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | E | 402 | ILE | 0 | -0.013 | 0.000 | 34.593 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | E | 403 | ARG | 1 | 0.819 | 0.886 | 30.631 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | E | 404 | GLY | 0 | 0.061 | 0.027 | 36.337 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | E | 405 | ASP | -1 | -0.926 | -0.947 | 35.268 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | E | 406 | GLU | -1 | -0.775 | -0.890 | 31.181 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | E | 407 | VAL | 0 | 0.021 | 0.013 | 35.482 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | E | 408 | ARG | 1 | 0.858 | 0.922 | 35.936 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | E | 409 | GLN | 0 | 0.029 | 0.017 | 31.658 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | E | 410 | ILE | 0 | -0.049 | -0.004 | 36.053 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | E | 411 | ALA | 0 | 0.023 | -0.017 | 38.409 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | E | 412 | PRO | 0 | 0.018 | 0.025 | 38.395 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | E | 413 | GLY | 0 | 0.000 | -0.008 | 37.240 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | E | 414 | GLN | 0 | -0.129 | -0.046 | 35.329 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | E | 415 | THR | 0 | 0.015 | 0.007 | 29.742 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | E | 416 | GLY | 0 | 0.018 | 0.012 | 28.850 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | E | 417 | LYS | 1 | 0.874 | 0.931 | 24.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | E | 418 | ILE | 0 | -0.035 | -0.008 | 27.911 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | E | 419 | ALA | 0 | 0.044 | 0.028 | 31.182 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | E | 420 | ASP | -1 | -0.749 | -0.840 | 26.968 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | E | 421 | TYR | 0 | -0.006 | -0.012 | 22.447 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | E | 422 | ASN | 0 | -0.053 | -0.022 | 27.968 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | E | 423 | TYR | 0 | -0.021 | -0.059 | 31.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | E | 424 | LYS | 1 | 0.859 | 0.947 | 33.019 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | E | 425 | LEU | 0 | -0.004 | 0.017 | 35.096 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | E | 426 | PRO | 0 | -0.002 | -0.002 | 37.368 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | E | 427 | ASP | -1 | -0.806 | -0.917 | 36.493 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | E | 428 | ASP | -1 | -0.900 | -0.948 | 39.757 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | E | 429 | PHE | 0 | -0.072 | -0.028 | 42.276 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | E | 430 | THR | 0 | -0.001 | 0.002 | 44.097 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | E | 431 | GLY | 0 | 0.005 | -0.007 | 47.751 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | E | 433 | VAL | 0 | 0.037 | 0.021 | 42.708 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | E | 434 | ILE | 0 | -0.020 | -0.001 | 45.741 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | E | 435 | ALA | 0 | 0.021 | 0.005 | 43.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | E | 436 | TRP | 0 | 0.006 | 0.000 | 45.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | E | 437 | ASN | 0 | -0.004 | 0.000 | 44.217 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | E | 438 | SER | 0 | 0.011 | -0.024 | 42.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | E | 439 | ASN | 0 | 0.027 | 0.020 | 42.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | E | 440 | ASN | 0 | 0.014 | -0.005 | 44.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | E | 441 | LEU | 0 | 0.011 | 0.021 | 45.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
542 | E | 442 | ASP | -1 | -0.740 | -0.791 | 40.812 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
543 | E | 443 | SER | 0 | 0.020 | 0.003 | 40.290 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
544 | E | 444 | LYS | 1 | 0.813 | 0.894 | 40.343 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
545 | E | 445 | VAL | 0 | 0.045 | 0.018 | 40.417 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
546 | E | 446 | GLY | 0 | 0.040 | 0.029 | 38.784 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
547 | E | 447 | GLY | 0 | 0.022 | 0.028 | 36.065 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
548 | E | 448 | ASN | 0 | -0.091 | -0.058 | 36.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
549 | E | 449 | TYR | 0 | 0.037 | -0.007 | 31.674 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
550 | E | 450 | ASN | 0 | -0.004 | 0.001 | 32.801 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
551 | E | 451 | TYR | 0 | -0.060 | -0.043 | 34.824 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
552 | E | 452 | LEU | 0 | -0.016 | -0.007 | 29.628 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
553 | E | 453 | TYR | 0 | 0.006 | 0.004 | 25.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
554 | E | 454 | ARG | 1 | 0.786 | 0.862 | 24.420 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
555 | E | 455 | LEU | 0 | -0.042 | 0.001 | 20.845 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
556 | E | 456 | PHE | 0 | 0.017 | 0.009 | 17.931 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
557 | E | 457 | ARG | 1 | 0.764 | 0.848 | 21.368 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
558 | E | 458 | LYS | 1 | 0.895 | 0.943 | 14.628 | -1.070 | -1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
559 | E | 459 | SER | 0 | -0.023 | 0.000 | 20.339 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
560 | E | 460 | ASN | 0 | 0.013 | -0.011 | 23.573 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
561 | E | 461 | LEU | 0 | -0.074 | -0.010 | 26.915 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
562 | E | 462 | LYS | 1 | 0.884 | 0.931 | 29.917 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
563 | E | 463 | PRO | 0 | 0.037 | -0.005 | 32.836 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
564 | E | 464 | PHE | 0 | -0.032 | -0.008 | 36.246 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
565 | E | 465 | GLU | -1 | -0.749 | -0.836 | 30.408 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
566 | E | 466 | ARG | 1 | 0.856 | 0.927 | 33.455 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
567 | E | 467 | ASP | -1 | -0.788 | -0.870 | 27.039 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
568 | E | 468 | ILE | 0 | 0.039 | 0.011 | 29.953 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
569 | E | 469 | SER | 0 | 0.013 | 0.022 | 25.016 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
570 | E | 470 | THR | 0 | 0.011 | -0.008 | 25.258 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
571 | E | 471 | GLU | -1 | -0.968 | -0.972 | 19.953 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
572 | E | 472 | ILE | 0 | -0.023 | -0.014 | 16.799 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
573 | E | 473 | TYR | 0 | -0.027 | -0.031 | 15.992 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
574 | E | 474 | GLN | 0 | 0.068 | 0.021 | 12.794 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
575 | E | 475 | ALA | 0 | 0.006 | 0.010 | 12.303 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
576 | E | 476 | GLY | 0 | 0.016 | -0.003 | 8.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
577 | E | 477 | SER | 0 | -0.019 | -0.014 | 5.203 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
578 | E | 478 | THR | 0 | -0.026 | -0.005 | 7.512 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
579 | E | 479 | PRO | 0 | 0.031 | 0.009 | 9.805 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
580 | E | 488 | CYS | 0 | 0.012 | 0.030 | 10.870 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
581 | E | 481 | ASN | 0 | -0.043 | -0.025 | 14.889 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
582 | E | 482 | GLY | 0 | 0.018 | 0.024 | 17.888 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
583 | E | 483 | VAL | 0 | -0.032 | -0.012 | 16.412 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
584 | E | 484 | GLU | -1 | -0.835 | -0.920 | 16.587 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
585 | E | 485 | GLY | 0 | 0.007 | -0.011 | 13.371 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
586 | E | 486 | PHE | 0 | -0.019 | -0.010 | 6.643 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
587 | E | 487 | ASN | 0 | -0.037 | -0.027 | 6.628 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
588 | E | 489 | TYR | 0 | 0.086 | 0.050 | 12.371 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
589 | E | 490 | PHE | 0 | 0.052 | 0.012 | 17.331 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
590 | E | 491 | PRO | 0 | -0.044 | -0.006 | 21.092 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
591 | E | 492 | LEU | 0 | -0.023 | -0.007 | 22.222 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
592 | E | 493 | GLN | 0 | 0.027 | 0.014 | 22.665 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
593 | E | 494 | SER | 0 | 0.009 | -0.001 | 26.342 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
594 | E | 495 | TYR | 0 | -0.047 | -0.049 | 29.669 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
595 | E | 496 | GLY | 0 | 0.015 | 0.014 | 31.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
596 | E | 497 | PHE | 0 | -0.039 | -0.023 | 33.233 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
597 | E | 498 | GLN | 0 | 0.026 | 0.003 | 36.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
598 | E | 499 | PRO | 0 | -0.026 | -0.015 | 39.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
599 | E | 500 | THR | 0 | 0.030 | 0.016 | 40.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
600 | E | 501 | ASN | 0 | -0.012 | 0.005 | 35.626 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
601 | E | 502 | GLY | 0 | 0.015 | 0.004 | 38.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
602 | E | 503 | VAL | 0 | 0.014 | -0.007 | 39.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
603 | E | 504 | GLY | 0 | -0.011 | 0.000 | 37.822 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
604 | E | 505 | TYR | 0 | 0.027 | -0.013 | 31.539 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
605 | E | 506 | GLN | 0 | -0.018 | -0.001 | 36.386 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
606 | E | 507 | PRO | 0 | 0.010 | 0.020 | 38.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
607 | E | 508 | TYR | 0 | 0.001 | 0.006 | 39.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
608 | E | 509 | ARG | 1 | 0.763 | 0.867 | 40.580 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
609 | E | 510 | VAL | 0 | -0.007 | -0.009 | 39.992 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
610 | E | 511 | VAL | 0 | 0.002 | -0.012 | 42.881 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
611 | E | 512 | VAL | 0 | -0.023 | -0.004 | 41.619 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
612 | E | 513 | LEU | 0 | -0.036 | -0.006 | 44.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
613 | E | 514 | SER | 0 | 0.061 | 0.018 | 44.684 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
614 | E | 515 | PHE | 0 | -0.011 | -0.015 | 47.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
615 | E | 516 | GLU | -1 | -0.765 | -0.841 | 47.464 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
616 | E | 517 | LEU | 0 | -0.005 | -0.011 | 50.610 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
617 | E | 518 | LEU | 0 | 0.005 | -0.008 | 48.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
618 | E | 519 | HIS | 0 | 0.006 | 0.008 | 52.834 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
619 | E | 520 | ALA | 0 | 0.050 | 0.037 | 55.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
620 | E | 521 | PRO | 0 | -0.007 | -0.007 | 57.594 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
621 | E | 522 | ALA | 0 | -0.002 | -0.003 | 58.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
622 | E | 523 | THR | 0 | -0.056 | -0.041 | 56.402 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
623 | E | 524 | VAL | 0 | 0.019 | 0.015 | 54.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
624 | E | 526 | GLY | 0 | 0.082 | 0.046 | 60.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
625 | E | 527 | PRO | 0 | -0.034 | -0.018 | 61.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
626 | E | 528 | LYS | 1 | 0.833 | 0.913 | 64.796 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
627 | E | 529 | LYS | 1 | 0.942 | 0.968 | 67.480 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
628 | E | 530 | SER | 0 | -0.008 | -0.001 | 69.792 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
629 | E | 531 | THR | 0 | -0.050 | -0.019 | 71.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
630 | E | 532 | ASN | 0 | 0.060 | 0.025 | 74.887 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
631 | H | 301 | HOH | 0 | -0.011 | -0.012 | 34.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
632 | H | 302 | HOH | 0 | -0.001 | -0.006 | 33.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
633 | H | 303 | HOH | 0 | -0.048 | -0.038 | 25.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
634 | H | 304 | HOH | 0 | -0.002 | -0.003 | 18.260 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
635 | H | 305 | HOH | 0 | -0.010 | -0.022 | 27.568 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
636 | H | 306 | HOH | 0 | -0.031 | -0.024 | 30.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
637 | H | 307 | HOH | 0 | 0.000 | -0.006 | 27.795 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
638 | H | 308 | HOH | 0 | -0.034 | -0.024 | 31.315 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
639 | L | 301 | HOH | 0 | -0.021 | -0.020 | 27.228 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
640 | L | 302 | HOH | 0 | -0.012 | -0.015 | 41.030 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
641 | L | 303 | HOH | 0 | 0.014 | 0.007 | 36.309 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
642 | L | 304 | HOH | 0 | 0.015 | -0.002 | 49.843 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
643 | L | 305 | HOH | 0 | -0.051 | -0.045 | 47.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
644 | L | 306 | HOH | 0 | 0.006 | -0.010 | 37.721 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
645 | L | 307 | HOH | 0 | 0.010 | -0.008 | 46.678 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
646 | L | 308 | HOH | 0 | -0.005 | 0.001 | 28.789 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
647 | L | 309 | HOH | 0 | -0.028 | -0.032 | 45.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
648 | L | 310 | HOH | 0 | -0.016 | -0.018 | 39.503 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
649 | E | 701 | HOH | 0 | -0.017 | -0.013 | 44.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
650 | E | 702 | HOH | 0 | 0.005 | 0.004 | 29.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
651 | E | 703 | HOH | 0 | 0.000 | -0.007 | 34.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |