FMODB ID: 8567Y
Calculation Name: 4V16-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4V16
Chain ID: A
UniProt ID: Q6CN23
Base Structure: X-ray
Registration Date: 2023-06-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 305 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4743867.958406 |
---|---|
FMO2-HF: Nuclear repulsion | 4620918.218257 |
FMO2-HF: Total energy | -122949.740149 |
FMO2-MP2: Total energy | -123308.845523 |
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:14:SER)
Summations of interaction energy for
fragment #1(A:14:SER)
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. |
-3.604 | -1.9 | -0.019 | -0.798 | -0.886 | 0.003 |
Interaction energy analysis for fragmet #1(A:14:SER)
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 | 16 | PRO | 0 | 0.002 | 0.016 | 3.817 | -0.391 | 1.313 | -0.019 | -0.798 | -0.886 | 0.003 |
4 | A | 17 | ILE | 0 | -0.041 | -0.035 | 6.308 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 18 | VAL | 0 | -0.057 | -0.016 | 9.720 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 19 | ASP | -1 | -0.787 | -0.903 | 12.361 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 20 | TYR | 0 | -0.072 | -0.065 | 14.256 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 21 | GLU | -1 | -0.801 | -0.888 | 16.203 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 22 | PHE | 0 | -0.026 | -0.007 | 19.563 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 23 | ASN | 0 | -0.017 | 0.003 | 21.827 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 24 | GLN | 0 | 0.046 | 0.005 | 24.743 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 25 | ASP | -1 | -0.831 | -0.898 | 27.484 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 26 | GLN | 0 | -0.011 | -0.007 | 24.474 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 27 | SER | 0 | -0.019 | -0.002 | 24.308 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | CYS | 0 | -0.058 | -0.049 | 21.341 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | LEU | 0 | 0.002 | 0.002 | 14.875 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | ILE | 0 | -0.019 | 0.002 | 16.993 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | VAL | 0 | -0.009 | -0.014 | 11.582 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | SER | 0 | 0.026 | 0.006 | 13.380 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | THR | 0 | -0.024 | -0.021 | 8.072 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | PRO | 0 | 0.018 | -0.003 | 7.738 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | LYS | 1 | 0.811 | 0.886 | 7.595 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | SER | 0 | -0.022 | -0.004 | 9.978 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | PHE | 0 | 0.024 | 0.023 | 11.902 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | ASP | -1 | -0.850 | -0.916 | 11.748 | 1.552 | 1.552 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | ILE | 0 | 0.043 | 0.011 | 14.487 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | TYR | 0 | -0.023 | -0.018 | 10.740 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | ASN | 0 | 0.046 | 0.033 | 17.462 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | VAL | 0 | 0.001 | 0.007 | 18.880 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | HIS | 0 | 0.006 | 0.014 | 20.412 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | PRO | 0 | -0.002 | -0.007 | 21.889 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | LEU | 0 | -0.001 | 0.000 | 14.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | LYS | 1 | 0.937 | 0.965 | 17.055 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | ARG | 1 | 0.950 | 0.995 | 9.396 | -1.801 | -1.801 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | ILE | 0 | -0.086 | -0.041 | 16.326 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | MET | 0 | -0.033 | 0.001 | 17.076 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | SER | 0 | -0.044 | -0.038 | 12.330 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | GLN | 0 | 0.032 | 0.024 | 14.896 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | GLU | -1 | -0.809 | -0.884 | 11.106 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | MET | 0 | -0.014 | -0.023 | 13.549 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | PRO | 0 | 0.029 | 0.039 | 13.723 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | ASP | -1 | -0.853 | -0.926 | 14.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | ALA | 0 | 0.012 | 0.009 | 15.409 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | GLY | 0 | 0.021 | -0.006 | 15.506 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | THR | 0 | -0.005 | 0.001 | 17.110 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | ILE | 0 | -0.008 | -0.005 | 16.866 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | ARG | 1 | 0.852 | 0.935 | 19.977 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | MET | 0 | 0.040 | 0.010 | 22.025 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | LEU | 0 | 0.003 | 0.022 | 23.984 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | HIS | 0 | 0.006 | -0.010 | 27.613 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | ARG | 1 | 0.865 | 0.898 | 24.388 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | THR | 0 | -0.040 | -0.014 | 27.373 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | ASN | 0 | 0.008 | -0.001 | 26.107 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | TYR | 0 | -0.012 | -0.002 | 26.229 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | ILE | 0 | 0.019 | 0.009 | 20.770 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | ALA | 0 | 0.020 | 0.023 | 23.857 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | PHE | 0 | 0.006 | 0.005 | 19.839 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | VAL | 0 | 0.066 | 0.035 | 21.163 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | SER | 0 | -0.065 | -0.014 | 20.303 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | THR | 0 | 0.041 | 0.005 | 17.058 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | LYS | 1 | 0.822 | 0.912 | 17.787 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | LYS | 1 | 0.841 | 0.903 | 21.118 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | GLU | -1 | -0.871 | -0.910 | 23.812 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | LEU | 0 | -0.030 | -0.021 | 24.701 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | LEU | 0 | 0.046 | 0.034 | 24.725 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | HIS | 0 | 0.009 | -0.002 | 23.637 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | ILE | 0 | 0.024 | 0.012 | 25.730 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | TRP | 0 | 0.015 | 0.007 | 21.530 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ASP | -1 | -0.784 | -0.912 | 25.063 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | ASP | -1 | -0.877 | -0.962 | 22.068 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | VAL | 0 | -0.073 | -0.035 | 24.041 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | LYS | 1 | 0.887 | 0.946 | 26.740 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | LYS | 1 | 0.857 | 0.958 | 20.715 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | GLN | 0 | 0.003 | -0.005 | 24.331 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | ASP | -1 | -0.896 | -0.948 | 24.906 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | ILE | 0 | -0.051 | -0.015 | 27.173 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | THR | 0 | -0.014 | -0.020 | 29.783 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | ARG | 1 | 0.908 | 0.950 | 27.359 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | VAL | 0 | 0.033 | 0.025 | 29.481 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | LYS | 1 | 0.833 | 0.918 | 28.768 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | LEU | 0 | -0.009 | 0.005 | 26.633 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | ASP | -1 | -0.897 | -0.956 | 30.538 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 96 | ALA | 0 | -0.054 | -0.025 | 29.836 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 97 | ALA | 0 | 0.035 | 0.022 | 24.837 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 98 | VAL | 0 | -0.021 | -0.021 | 24.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 99 | LYS | 1 | 0.814 | 0.912 | 24.194 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 100 | ASP | -1 | -0.884 | -0.938 | 24.808 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 101 | LEU | 0 | -0.052 | -0.030 | 24.006 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 102 | PHE | 0 | 0.013 | 0.008 | 26.405 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 103 | LEU | 0 | 0.000 | -0.008 | 26.248 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 104 | SER | 0 | 0.014 | 0.007 | 29.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 105 | ARG | 1 | 0.949 | 0.959 | 32.994 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 106 | GLU | -1 | -0.926 | -0.938 | 35.069 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 107 | PHE | 0 | 0.032 | 0.008 | 35.636 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 108 | ILE | 0 | -0.040 | -0.018 | 30.001 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 109 | VAL | 0 | 0.009 | 0.018 | 31.717 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 110 | VAL | 0 | 0.018 | -0.012 | 28.130 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 111 | SER | 0 | 0.027 | 0.032 | 28.827 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | GLN | 0 | 0.083 | 0.032 | 28.487 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | GLY | 0 | 0.030 | 0.011 | 29.179 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | ASP | -1 | -0.939 | -0.979 | 30.937 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | VAL | 0 | -0.003 | -0.007 | 33.489 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | ILE | 0 | -0.013 | -0.001 | 33.162 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | SER | 0 | -0.023 | -0.008 | 33.501 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | ILE | 0 | 0.031 | 0.012 | 34.115 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | PHE | 0 | 0.010 | -0.005 | 32.698 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | LYS | 1 | 0.923 | 0.955 | 36.097 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | PHE | 0 | -0.040 | -0.024 | 30.228 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | GLY | 0 | 0.047 | 0.012 | 35.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | ASN | 0 | 0.001 | 0.024 | 36.726 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | PRO | 0 | -0.032 | -0.028 | 38.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | TRP | 0 | 0.015 | 0.011 | 32.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | ASN | 0 | 0.026 | 0.017 | 36.347 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | LYS | 1 | 0.887 | 0.926 | 36.625 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ILE | 0 | -0.027 | -0.012 | 39.097 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | THR | 0 | -0.004 | 0.000 | 40.371 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | GLU | -1 | -0.930 | -0.941 | 41.168 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | ASP | -1 | -0.832 | -0.927 | 37.174 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | ILE | 0 | -0.022 | -0.008 | 38.477 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | LYS | 1 | 0.943 | 0.989 | 37.658 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | PHE | 0 | -0.058 | -0.034 | 31.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | GLY | 0 | 0.031 | 0.021 | 36.526 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | GLY | 0 | -0.074 | -0.033 | 32.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | VAL | 0 | -0.037 | -0.011 | 30.733 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | CYS | 0 | -0.061 | -0.046 | 30.739 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | GLU | -1 | -0.841 | -0.929 | 29.973 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | PHE | 0 | -0.013 | 0.008 | 31.545 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | ALA | 0 | 0.011 | -0.001 | 31.778 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | ASN | 0 | -0.041 | -0.019 | 33.776 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | GLY | 0 | 0.041 | 0.017 | 36.315 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | LEU | 0 | -0.056 | -0.023 | 37.412 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | LEU | 0 | 0.017 | 0.008 | 35.422 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | VAL | 0 | -0.003 | -0.009 | 35.833 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | TYR | 0 | 0.033 | 0.017 | 35.359 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | SER | 0 | 0.039 | 0.028 | 35.740 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | ASN | 0 | 0.023 | 0.015 | 37.973 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | GLU | -1 | -0.851 | -0.943 | 38.938 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | PHE | 0 | -0.001 | 0.012 | 39.943 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | ASN | 0 | -0.065 | -0.033 | 42.298 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | LEU | 0 | 0.069 | 0.029 | 36.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | GLY | 0 | -0.037 | -0.007 | 38.584 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | GLN | 0 | -0.046 | -0.050 | 40.895 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | ILE | 0 | 0.014 | 0.006 | 37.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | HIS | 0 | 0.008 | 0.006 | 40.453 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | VAL | 0 | 0.018 | 0.002 | 40.241 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | THR | 0 | 0.000 | 0.000 | 41.062 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | ARG | 1 | 0.966 | 0.984 | 41.046 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | LEU | 0 | -0.021 | 0.001 | 37.643 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | GLN | 0 | -0.059 | -0.025 | 42.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | THR | 0 | -0.051 | -0.037 | 44.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | ASP | -1 | -0.851 | -0.912 | 47.100 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | ALA | 0 | 0.013 | 0.016 | 48.577 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | GLU | -1 | -0.811 | -0.902 | 48.488 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | GLN | 0 | -0.050 | -0.046 | 46.883 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | VAL | 0 | -0.040 | -0.035 | 43.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | VAL | 0 | -0.025 | -0.006 | 41.327 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | GLY | 0 | 0.020 | 0.023 | 43.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 171 | LYS | 1 | 0.889 | 0.941 | 45.658 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 172 | GLY | 0 | 0.043 | 0.000 | 45.974 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 173 | VAL | 0 | -0.013 | 0.012 | 45.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 174 | LEU | 0 | -0.024 | 0.006 | 44.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 175 | VAL | 0 | 0.035 | 0.017 | 43.130 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 176 | LYS | 1 | 0.883 | 0.935 | 43.547 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 177 | ALA | 0 | 0.030 | 0.038 | 40.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 178 | HIS | 0 | 0.012 | -0.002 | 38.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | ALA | 0 | -0.017 | -0.005 | 41.773 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | ASN | 0 | -0.013 | -0.011 | 38.331 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 181 | PRO | 0 | 0.012 | -0.005 | 35.920 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 182 | VAL | 0 | -0.010 | -0.006 | 34.574 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 183 | LYS | 1 | 0.870 | 0.949 | 27.829 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 184 | MET | 0 | -0.014 | -0.013 | 27.498 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 185 | VAL | 0 | 0.050 | 0.012 | 31.099 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 186 | ARG | 1 | 0.822 | 0.903 | 25.652 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 187 | LEU | 0 | 0.033 | 0.041 | 32.434 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 188 | ASN | 0 | 0.000 | 0.013 | 33.184 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 189 | ARG | 1 | 0.971 | 0.976 | 29.851 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 190 | LYS | 1 | 0.931 | 0.977 | 34.906 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 191 | GLY | 0 | 0.059 | 0.022 | 37.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 192 | ASP | -1 | -0.861 | -0.925 | 38.681 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 193 | MET | 0 | -0.015 | -0.013 | 39.321 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 194 | VAL | 0 | 0.010 | 0.009 | 36.134 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 195 | ALA | 0 | -0.019 | 0.003 | 34.118 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 196 | THR | 0 | -0.016 | -0.013 | 35.009 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 197 | CYS | 0 | 0.030 | 0.018 | 31.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 198 | SER | 0 | 0.036 | 0.016 | 34.916 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 199 | GLN | 0 | 0.003 | -0.011 | 31.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 200 | ASP | -1 | -0.868 | -0.927 | 33.138 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 201 | GLY | 0 | 0.043 | 0.023 | 32.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 202 | THR | 0 | -0.042 | -0.028 | 33.803 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 203 | LEU | 0 | -0.015 | -0.012 | 36.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 204 | ILE | 0 | -0.011 | -0.001 | 33.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 205 | ARG | 1 | 0.866 | 0.948 | 37.101 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 206 | VAL | 0 | 0.021 | 0.008 | 38.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 207 | PHE | 0 | -0.007 | -0.001 | 40.332 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 208 | GLN | 0 | 0.029 | 0.014 | 41.690 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 209 | THR | 0 | -0.071 | -0.044 | 40.085 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 210 | ASP | -1 | -0.919 | -0.946 | 43.246 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 211 | ASN | 0 | 0.009 | -0.015 | 46.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 212 | GLY | 0 | 0.012 | 0.000 | 45.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 213 | VAL | 0 | -0.048 | -0.015 | 46.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 214 | LEU | 0 | -0.014 | -0.018 | 43.501 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 215 | VAL | 0 | -0.004 | 0.008 | 43.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 216 | ARG | 1 | 0.881 | 0.916 | 41.712 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 217 | GLU | -1 | -0.887 | -0.946 | 41.551 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 218 | PHE | 0 | -0.002 | 0.017 | 37.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 219 | ARG | 1 | 0.939 | 0.973 | 38.982 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 220 | ARG | 1 | 0.845 | 0.939 | 31.265 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 221 | GLY | 0 | 0.005 | -0.014 | 35.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 222 | LEU | 0 | -0.035 | -0.018 | 36.627 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 223 | ASP | -1 | -0.799 | -0.874 | 34.424 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 224 | ARG | 1 | 0.940 | 0.961 | 34.757 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 225 | THR | 0 | -0.044 | -0.016 | 29.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 226 | SER | 0 | -0.012 | -0.006 | 26.899 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 227 | ILE | 0 | -0.039 | -0.040 | 27.392 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 228 | ILE | 0 | -0.036 | -0.006 | 21.273 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 229 | ASP | -1 | -0.718 | -0.854 | 23.354 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 230 | MET | 0 | -0.053 | -0.024 | 25.479 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 231 | ARG | 1 | 0.904 | 0.951 | 23.575 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 232 | TRP | 0 | 0.021 | 0.019 | 29.016 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 233 | SER | 0 | -0.009 | 0.000 | 31.020 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 234 | PRO | 0 | -0.062 | -0.044 | 31.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 235 | ASP | -1 | -0.767 | -0.855 | 33.519 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 236 | GLY | 0 | -0.055 | -0.019 | 35.772 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 237 | SER | 0 | -0.053 | -0.039 | 37.126 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 238 | LYS | 1 | 0.954 | 0.970 | 34.282 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 239 | LEU | 0 | -0.017 | 0.004 | 32.178 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 240 | ALA | 0 | -0.009 | 0.002 | 28.161 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 241 | VAL | 0 | -0.007 | -0.013 | 28.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 242 | VAL | 0 | 0.030 | 0.030 | 22.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 243 | SER | 0 | 0.008 | 0.011 | 26.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 244 | ASP | -1 | -0.752 | -0.878 | 24.086 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 245 | LYS | 1 | 0.828 | 0.891 | 24.809 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 246 | TRP | 0 | -0.020 | -0.005 | 20.181 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 247 | THR | 0 | -0.068 | -0.033 | 24.245 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 248 | LEU | 0 | 0.000 | -0.002 | 25.112 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 249 | HIS | 0 | -0.041 | -0.032 | 27.242 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 250 | VAL | 0 | 0.042 | 0.000 | 30.291 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 251 | PHE | 0 | 0.009 | 0.003 | 32.792 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 252 | GLU | -1 | -0.859 | -0.935 | 36.144 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 253 | VAL | 0 | 0.006 | 0.029 | 38.046 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 254 | PHE | 0 | -0.029 | -0.015 | 40.670 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 255 | ASN | 0 | 0.031 | 0.006 | 41.678 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 276 | GLU | -1 | -0.931 | -0.970 | 41.796 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 277 | TRP | 0 | 0.001 | -0.020 | 38.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 278 | SER | 0 | -0.042 | -0.026 | 34.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 279 | ILE | 0 | 0.037 | 0.023 | 35.911 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 280 | CYS | 0 | -0.040 | -0.005 | 32.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 281 | ASN | 0 | -0.010 | -0.009 | 31.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 282 | PHE | 0 | 0.022 | 0.012 | 23.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 283 | LYS | 1 | 0.967 | 0.989 | 26.399 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 284 | LEU | 0 | 0.030 | 0.027 | 21.338 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 285 | LYS | 1 | 0.935 | 0.975 | 19.271 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 286 | VAL | 0 | 0.014 | 0.015 | 17.499 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 287 | SER | 0 | 0.006 | -0.008 | 13.330 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 288 | LYS | 1 | 1.017 | 0.986 | 16.354 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 289 | GLY | 0 | 0.016 | 0.016 | 13.270 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 290 | SER | 0 | -0.044 | -0.020 | 14.332 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 291 | ASN | 0 | -0.016 | -0.015 | 15.545 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 292 | ASP | -1 | -0.767 | -0.874 | 16.885 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 293 | CYS | 0 | -0.086 | -0.038 | 16.833 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 294 | LYS | 1 | 0.852 | 0.930 | 18.500 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 295 | ILE | 0 | -0.015 | -0.014 | 20.340 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 296 | ALA | 0 | -0.004 | 0.000 | 22.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 297 | TRP | 0 | -0.017 | -0.005 | 24.170 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 298 | ILE | 0 | -0.031 | -0.013 | 23.916 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 299 | SER | 0 | -0.018 | -0.021 | 26.982 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 300 | ASP | -1 | -0.800 | -0.908 | 30.666 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 301 | THR | 0 | -0.049 | -0.029 | 32.073 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 302 | GLY | 0 | 0.010 | 0.016 | 28.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 303 | LEU | 0 | -0.018 | 0.000 | 25.204 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 304 | VAL | 0 | 0.012 | -0.005 | 19.456 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 305 | ILE | 0 | -0.022 | 0.001 | 18.714 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 306 | VAL | 0 | 0.026 | 0.014 | 14.515 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 307 | TRP | 0 | -0.070 | -0.072 | 13.376 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 308 | PRO | 0 | 0.054 | 0.035 | 11.956 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 309 | ASN | 0 | -0.005 | -0.023 | 9.656 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 310 | ARG | 1 | 0.830 | 0.922 | 8.137 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 311 | ARG | 1 | 0.896 | 0.958 | 5.241 | -3.867 | -3.867 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 312 | LEU | 0 | 0.016 | -0.008 | 9.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 313 | ALA | 0 | 0.015 | 0.022 | 12.297 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 314 | ASP | -1 | -0.859 | -0.913 | 15.847 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 315 | THR | 0 | -0.004 | -0.003 | 18.932 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 316 | PHE | 0 | -0.003 | -0.027 | 21.796 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 317 | LYS | 1 | 0.920 | 0.967 | 25.364 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 318 | LEU | 0 | -0.022 | -0.028 | 28.941 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 319 | ASN | 0 | -0.056 | -0.029 | 31.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 320 | TYR | 0 | 0.024 | -0.004 | 34.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 321 | ASN | 0 | 0.006 | 0.008 | 38.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 322 | ASP | -1 | -0.904 | -0.958 | 41.334 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 323 | ASP | -1 | -0.928 | -0.959 | 44.463 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 324 | GLU | -1 | -0.979 | -0.998 | 43.805 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 325 | HIS | 0 | -0.053 | -0.004 | 43.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 326 | VAL | 0 | -0.027 | -0.004 | 40.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 327 | TRP | 0 | 0.044 | 0.008 | 35.914 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 328 | TRP | 0 | -0.006 | -0.014 | 32.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 329 | LEU | 0 | -0.016 | -0.008 | 28.352 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 330 | GLN | 0 | 0.006 | 0.003 | 28.096 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 331 | LEU | 0 | -0.047 | -0.023 | 20.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 332 | ASN | 0 | -0.015 | -0.001 | 24.590 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 333 | GLN | 0 | 0.016 | 0.000 | 20.184 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 334 | ARG | 1 | 0.875 | 0.950 | 15.229 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 335 | ASN | 0 | -0.007 | 0.010 | 15.112 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 336 | GLU | -1 | -0.892 | -0.948 | 9.559 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 337 | ILE | 0 | -0.051 | -0.023 | 9.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 338 | PRO | 0 | 0.051 | 0.034 | 6.897 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |