FMODB ID: 6YRJZ
Calculation Name: 2QZ9-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QZ9
Chain ID: B
UniProt ID: P23247
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
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 | 335 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5173846.548297 |
---|---|
FMO2-HF: Nuclear repulsion | 5043206.901403 |
FMO2-HF: Total energy | -130639.646894 |
FMO2-MP2: Total energy | -131020.807106 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)
Summations of interaction energy for
fragment #1(B:4:GLN)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-20.913 | -16.633 | 5.951 | -3.494 | -6.737 | -0.02 |
Interaction energy analysis for fragmet #1(B:4:GLN)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 6 | PHE | 0 | 0.002 | -0.006 | 2.344 | -3.877 | -0.987 | 3.489 | -2.024 | -4.354 | -0.005 |
4 | B | 7 | ASN | 0 | -0.015 | 0.009 | 5.691 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 8 | VAL | 0 | 0.000 | -0.005 | 9.107 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 9 | ALA | 0 | 0.027 | 0.013 | 11.414 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 10 | ILE | 0 | -0.008 | 0.001 | 15.181 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 11 | PHE | 0 | 0.005 | 0.015 | 18.167 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 12 | GLY | 0 | 0.037 | -0.009 | 21.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 13 | ALA | 0 | -0.015 | -0.003 | 21.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 14 | THR | 0 | 0.019 | 0.030 | 23.278 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 15 | GLY | 0 | -0.046 | -0.011 | 26.270 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 16 | ALA | 0 | 0.048 | 0.015 | 25.938 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 17 | VAL | 0 | 0.037 | 0.036 | 22.614 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 18 | GLY | 0 | 0.066 | 0.026 | 21.526 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 19 | GLU | -1 | -0.813 | -0.880 | 21.268 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 20 | THR | 0 | 0.038 | 0.001 | 22.284 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 21 | MET | 0 | -0.033 | -0.006 | 17.969 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 22 | LEU | 0 | -0.028 | 0.000 | 17.507 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 23 | GLU | -1 | -0.977 | -0.993 | 18.081 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 24 | VAL | 0 | 0.031 | 0.007 | 17.254 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 25 | LEU | 0 | -0.017 | -0.013 | 12.140 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 26 | GLN | 0 | -0.056 | -0.019 | 14.177 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 27 | GLU | -1 | -0.882 | -0.915 | 15.806 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 28 | ARG | 1 | 0.755 | 0.843 | 14.660 | 1.360 | 1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 29 | GLU | -1 | -0.979 | -0.981 | 11.322 | -1.188 | -1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 30 | PHE | 0 | 0.028 | 0.021 | 7.629 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 31 | PRO | 0 | 0.018 | 0.017 | 5.096 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 32 | VAL | 0 | -0.060 | -0.045 | 6.399 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 33 | ASP | -1 | -0.906 | -0.936 | 7.078 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 34 | GLU | -1 | -0.948 | -0.979 | 8.851 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 35 | LEU | 0 | -0.022 | -0.013 | 11.872 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 36 | PHE | 0 | 0.005 | 0.003 | 13.478 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 37 | LEU | 0 | -0.026 | -0.013 | 17.075 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 38 | LEU | 0 | 0.047 | 0.030 | 18.669 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 39 | ALA | 0 | -0.026 | -0.037 | 22.005 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 40 | SER | 0 | -0.007 | -0.001 | 25.566 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 41 | GLU | -1 | -0.806 | -0.906 | 28.779 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 42 | ARG | 1 | 0.925 | 0.961 | 31.136 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 43 | SER | 0 | -0.008 | -0.020 | 28.200 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 44 | GLU | -1 | -0.766 | -0.857 | 27.760 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 45 | GLY | 0 | -0.035 | -0.026 | 28.485 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 46 | LYS | 1 | 0.793 | 0.917 | 27.634 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 47 | THR | 0 | -0.023 | -0.015 | 25.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 48 | TYR | 0 | -0.015 | -0.018 | 22.721 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 49 | ARG | 1 | 0.843 | 0.901 | 22.308 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 50 | PHE | 0 | 0.116 | 0.057 | 13.253 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 51 | ASN | 0 | 0.122 | 0.068 | 12.477 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 52 | GLY | 0 | -0.028 | -0.012 | 16.440 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 53 | LYS | 1 | 0.886 | 0.940 | 15.950 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 54 | THR | 0 | -0.009 | -0.013 | 20.039 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 55 | VAL | 0 | 0.024 | 0.028 | 18.526 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 56 | ARG | 1 | 0.841 | 0.897 | 21.860 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 57 | VAL | 0 | 0.002 | 0.002 | 22.826 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 58 | GLN | 0 | -0.023 | -0.024 | 20.769 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 59 | ASN | 0 | 0.030 | 0.003 | 24.680 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 60 | VAL | 0 | 0.017 | 0.006 | 22.514 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 61 | GLU | -1 | -0.852 | -0.924 | 24.387 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 62 | GLU | -1 | -0.946 | -0.957 | 25.988 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 63 | PHE | 0 | -0.037 | -0.011 | 16.186 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 64 | ASP | -1 | -0.828 | -0.883 | 18.581 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 65 | TRP | 0 | 0.037 | -0.006 | 16.871 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 66 | SER | 0 | -0.057 | -0.052 | 15.262 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 67 | GLN | 0 | -0.086 | -0.036 | 13.553 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 68 | VAL | 0 | -0.036 | -0.022 | 11.498 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 69 | HIS | 0 | 0.040 | 0.036 | 6.585 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 70 | ILE | 0 | 0.013 | 0.006 | 7.787 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 71 | ALA | 0 | 0.000 | -0.002 | 11.121 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 72 | LEU | 0 | 0.015 | 0.017 | 14.048 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 73 | PHE | 0 | 0.001 | -0.010 | 16.811 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 74 | SER | 0 | -0.002 | -0.019 | 20.400 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 75 | ALA | 0 | -0.005 | 0.012 | 23.647 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 76 | GLY | 0 | 0.002 | -0.001 | 26.077 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 77 | GLY | 0 | 0.035 | 0.025 | 27.523 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 78 | GLU | -1 | -0.896 | -0.957 | 28.502 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 79 | LEU | 0 | -0.052 | -0.027 | 26.891 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 80 | SER | 0 | -0.002 | -0.038 | 23.944 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 81 | ALA | 0 | -0.026 | -0.002 | 24.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 82 | LYS | 1 | 0.753 | 0.876 | 27.061 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 83 | TRP | 0 | 0.035 | 0.000 | 22.656 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 84 | ALA | 0 | 0.005 | 0.013 | 20.798 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 85 | PRO | 0 | 0.010 | 0.004 | 20.671 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 86 | ILE | 0 | 0.023 | 0.024 | 21.868 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 87 | ALA | 0 | -0.018 | -0.007 | 17.579 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 88 | ALA | 0 | 0.022 | 0.007 | 17.357 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 89 | GLU | -1 | -1.002 | -1.001 | 17.937 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 90 | ALA | 0 | -0.080 | -0.033 | 17.427 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 91 | GLY | 0 | -0.013 | -0.003 | 14.390 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 92 | VAL | 0 | -0.046 | -0.015 | 12.842 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 93 | VAL | 0 | -0.006 | 0.007 | 10.847 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 94 | VAL | 0 | -0.023 | -0.011 | 13.629 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 95 | ILE | 0 | 0.010 | 0.007 | 12.664 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 96 | ASP | -1 | -0.751 | -0.852 | 17.094 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 97 | ASN | 0 | -0.007 | 0.002 | 20.896 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 98 | THR | 0 | -0.078 | -0.061 | 23.038 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 99 | SER | 0 | 0.030 | -0.010 | 26.017 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 100 | HIS | 0 | -0.068 | -0.020 | 26.679 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 101 | PHE | 0 | 0.030 | 0.010 | 23.737 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 102 | ARG | 1 | 0.811 | 0.916 | 25.137 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 103 | TYR | 0 | -0.051 | -0.051 | 26.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 104 | ASP | -1 | -0.791 | -0.865 | 25.625 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 105 | TYR | 0 | -0.027 | -0.023 | 26.215 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 106 | ASP | -1 | -0.819 | -0.898 | 23.604 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 107 | ILE | 0 | 0.007 | 0.026 | 20.543 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 108 | PRO | 0 | 0.002 | 0.025 | 17.637 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 109 | LEU | 0 | -0.022 | -0.017 | 20.775 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 110 | VAL | 0 | 0.001 | 0.002 | 17.167 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 111 | VAL | 0 | 0.041 | 0.016 | 20.448 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 112 | PRO | 0 | 0.005 | -0.004 | 16.310 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 113 | GLU | -1 | -0.751 | -0.841 | 18.307 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 114 | VAL | 0 | -0.072 | -0.042 | 21.095 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 115 | ASN | 0 | 0.018 | 0.004 | 21.328 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 116 | PRO | 0 | 0.030 | 0.024 | 16.031 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 117 | GLU | -1 | -0.881 | -0.954 | 15.903 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 118 | ALA | 0 | -0.008 | -0.001 | 16.831 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 119 | ILE | 0 | -0.024 | -0.014 | 12.178 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 120 | ALA | 0 | 0.000 | 0.001 | 13.653 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 121 | GLU | -1 | -0.886 | -0.944 | 14.704 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 122 | PHE | 0 | -0.026 | -0.011 | 10.164 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 123 | ARG | 1 | 0.864 | 0.925 | 8.784 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 124 | ASN | 0 | -0.086 | -0.035 | 15.689 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 125 | ARG | 1 | 0.733 | 0.828 | 18.573 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 126 | ASN | 0 | -0.018 | -0.006 | 13.713 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 127 | ILE | 0 | -0.017 | 0.002 | 16.323 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 128 | ILE | 0 | 0.022 | 0.012 | 13.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 129 | ALA | 0 | 0.000 | 0.007 | 18.215 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 130 | ASN | 0 | 0.017 | -0.005 | 20.176 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 131 | PRO | 0 | 0.015 | 0.002 | 21.676 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 132 | ASN | 0 | -0.052 | -0.029 | 25.078 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 133 | CYS | 0 | -0.005 | 0.020 | 27.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 134 | SER | 0 | 0.024 | -0.002 | 28.242 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 135 | THR | 0 | 0.019 | -0.009 | 28.158 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 136 | ILE | 0 | -0.025 | 0.003 | 23.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 137 | GLN | 0 | -0.052 | -0.048 | 26.269 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 138 | MET | 0 | 0.004 | 0.011 | 28.244 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 139 | LEU | 0 | 0.001 | -0.013 | 27.106 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 140 | VAL | 0 | -0.001 | 0.002 | 24.004 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 141 | ALA | 0 | -0.011 | -0.008 | 26.714 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 142 | LEU | 0 | -0.016 | -0.011 | 30.248 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 143 | LYS | 1 | 0.838 | 0.937 | 24.432 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 144 | PRO | 0 | 0.016 | 0.000 | 28.163 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 145 | ILE | 0 | -0.013 | -0.006 | 30.208 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 146 | TYR | 0 | -0.064 | -0.057 | 30.211 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 147 | ASP | -1 | -0.788 | -0.894 | 27.190 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 148 | ALA | 0 | -0.048 | -0.005 | 30.876 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 149 | VAL | 0 | -0.070 | -0.037 | 33.968 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 150 | GLY | 0 | 0.036 | 0.027 | 34.743 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 151 | ILE | 0 | -0.059 | -0.047 | 33.900 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 152 | GLU | -1 | -0.885 | -0.924 | 37.002 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 153 | ARG | 1 | 0.813 | 0.888 | 39.727 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 154 | ILE | 0 | 0.051 | 0.030 | 34.426 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 155 | ASN | 0 | -0.065 | -0.027 | 38.878 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 156 | VAL | 0 | 0.023 | 0.014 | 36.234 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 157 | THR | 0 | -0.019 | -0.001 | 39.583 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 158 | THR | 0 | 0.025 | -0.016 | 35.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 159 | TYR | 0 | -0.038 | -0.030 | 37.742 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 160 | GLN | 0 | 0.015 | 0.005 | 33.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 161 | SER | 0 | 0.033 | 0.008 | 34.029 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 162 | VAL | 0 | -0.011 | -0.018 | 36.073 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 163 | SER | 0 | 0.031 | 0.017 | 31.883 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 164 | GLY | 0 | -0.015 | -0.004 | 32.234 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 165 | ALA | 0 | -0.031 | -0.020 | 33.291 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 166 | GLY | 0 | 0.002 | 0.014 | 31.861 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 167 | LYS | 1 | 0.821 | 0.869 | 29.432 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 168 | ALA | 0 | 0.087 | 0.045 | 34.458 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 169 | GLY | 0 | 0.032 | 0.024 | 36.734 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 170 | ILE | 0 | -0.033 | -0.020 | 33.090 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 171 | ASP | -1 | -0.881 | -0.951 | 37.752 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 172 | GLU | -1 | -0.785 | -0.891 | 40.033 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 173 | LEU | 0 | 0.002 | 0.015 | 40.422 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 174 | ALA | 0 | 0.024 | 0.015 | 41.250 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 175 | GLY | 0 | 0.007 | 0.006 | 43.189 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 176 | GLN | 0 | -0.009 | -0.014 | 45.572 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 177 | THR | 0 | -0.023 | -0.031 | 45.693 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 178 | ALA | 0 | 0.000 | 0.005 | 47.376 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 179 | LYS | 1 | 0.799 | 0.885 | 48.988 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 180 | LEU | 0 | 0.020 | 0.020 | 50.625 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 181 | LEU | 0 | -0.051 | -0.026 | 49.775 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 182 | ASN | 0 | -0.107 | -0.058 | 52.500 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 183 | GLY | 0 | -0.018 | 0.000 | 55.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 184 | TYR | 0 | -0.046 | -0.016 | 54.214 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 185 | PRO | 0 | -0.006 | -0.009 | 54.961 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 186 | ALA | 0 | 0.024 | 0.004 | 51.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 187 | GLU | -1 | -0.816 | -0.891 | 48.831 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 188 | THR | 0 | -0.042 | -0.008 | 47.609 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 189 | ASN | 0 | -0.106 | -0.060 | 45.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 190 | THR | 0 | 0.015 | 0.020 | 39.833 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 191 | PHE | 0 | -0.039 | -0.015 | 39.093 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 192 | SER | 0 | -0.012 | -0.006 | 44.149 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 193 | GLN | 0 | -0.028 | -0.018 | 47.040 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 194 | GLN | 0 | 0.001 | -0.012 | 47.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 195 | ILE | 0 | 0.003 | 0.012 | 42.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 196 | ALA | 0 | 0.032 | 0.015 | 46.102 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 197 | PHE | 0 | -0.054 | -0.035 | 47.441 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 198 | ASN | 0 | -0.020 | 0.002 | 47.704 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 199 | CYS | 0 | -0.040 | -0.026 | 45.423 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 200 | ILE | 0 | 0.025 | 0.026 | 44.193 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 201 | PRO | 0 | -0.022 | 0.001 | 43.762 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 202 | GLN | 0 | 0.009 | -0.013 | 42.376 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 203 | ILE | 0 | -0.020 | 0.005 | 36.153 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 204 | ASP | -1 | -0.772 | -0.875 | 35.598 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 205 | GLN | 0 | -0.002 | -0.010 | 38.530 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 206 | PHE | 0 | 0.025 | 0.004 | 40.933 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 207 | MET | 0 | -0.011 | 0.008 | 39.301 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 208 | ASP | -1 | -0.907 | -0.952 | 43.756 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 209 | ASN | 0 | -0.056 | -0.047 | 42.138 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 210 | GLY | 0 | -0.039 | -0.014 | 46.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 211 | TYR | 0 | -0.004 | 0.001 | 41.661 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 212 | THR | 0 | -0.061 | -0.044 | 39.470 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 213 | LYS | 1 | 0.923 | 0.945 | 36.281 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 214 | GLU | -1 | -0.811 | -0.891 | 33.640 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 215 | GLU | -1 | -0.746 | -0.873 | 35.323 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 216 | MET | 0 | 0.019 | 0.019 | 36.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 217 | LYS | 1 | 0.779 | 0.894 | 31.482 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 218 | MET | 0 | 0.005 | 0.009 | 32.369 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 219 | VAL | 0 | -0.029 | 0.005 | 33.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 220 | TRP | 0 | 0.029 | -0.004 | 33.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 221 | GLU | -1 | -0.737 | -0.849 | 28.094 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 222 | THR | 0 | 0.006 | -0.009 | 28.701 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 223 | GLN | 0 | -0.057 | -0.025 | 30.029 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 224 | LYS | 1 | 0.783 | 0.879 | 24.532 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 225 | ILE | 0 | -0.039 | -0.020 | 24.255 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 226 | PHE | 0 | 0.009 | -0.016 | 25.548 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 227 | ASN | 0 | -0.054 | -0.008 | 24.527 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 228 | ASP | -1 | -0.697 | -0.791 | 28.664 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 229 | PRO | 0 | -0.022 | -0.027 | 32.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 230 | SER | 0 | -0.100 | -0.075 | 34.872 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 231 | ILE | 0 | 0.011 | 0.035 | 33.295 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 232 | MET | 0 | -0.042 | -0.013 | 36.662 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 233 | VAL | 0 | 0.021 | 0.003 | 35.306 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 234 | ASN | 0 | -0.069 | -0.037 | 38.750 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 235 | PRO | 0 | 0.019 | 0.021 | 37.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 236 | THR | 0 | -0.049 | -0.035 | 39.976 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 237 | CYS | 0 | -0.030 | -0.014 | 37.415 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 238 | VAL | 0 | -0.015 | -0.001 | 40.024 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 239 | ARG | 1 | 0.829 | 0.934 | 35.540 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 240 | VAL | 0 | 0.057 | 0.006 | 39.568 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 241 | PRO | 0 | -0.025 | -0.006 | 40.999 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 242 | VAL | 0 | -0.006 | -0.009 | 37.283 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 243 | PHE | 0 | 0.009 | -0.001 | 36.456 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 244 | TYR | 0 | 0.005 | -0.003 | 29.212 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 245 | GLY | 0 | 0.083 | 0.051 | 31.461 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 246 | HIS | 0 | -0.039 | -0.001 | 31.761 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 247 | ALA | 0 | 0.056 | 0.039 | 33.367 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 248 | GLU | -1 | -0.817 | -0.919 | 33.075 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 249 | ALA | 0 | -0.036 | -0.006 | 37.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 250 | VAL | 0 | 0.005 | 0.002 | 35.281 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 251 | HIS | 0 | 0.034 | 0.008 | 38.703 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 252 | VAL | 0 | 0.005 | -0.001 | 36.403 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 253 | GLU | -1 | -0.776 | -0.867 | 39.784 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 254 | THR | 0 | -0.003 | -0.033 | 38.091 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 255 | ARG | 1 | 0.775 | 0.868 | 36.396 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 256 | ALA | 0 | -0.012 | 0.005 | 40.321 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 257 | PRO | 0 | -0.017 | -0.008 | 41.234 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 258 | ILE | 0 | 0.005 | 0.011 | 37.141 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 259 | ASP | -1 | -0.836 | -0.903 | 41.402 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 260 | ALA | 0 | 0.012 | -0.019 | 40.497 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 261 | GLU | -1 | -0.860 | -0.940 | 39.632 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 262 | GLN | 0 | 0.012 | 0.019 | 38.451 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 263 | VAL | 0 | 0.006 | 0.004 | 34.853 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 264 | MET | 0 | -0.048 | -0.014 | 34.696 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 265 | ASP | -1 | -0.809 | -0.902 | 34.475 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 266 | MET | 0 | -0.056 | -0.012 | 31.575 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 267 | LEU | 0 | -0.028 | -0.001 | 30.330 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 268 | GLU | -1 | -0.858 | -0.908 | 30.047 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 269 | GLN | 0 | -0.136 | -0.068 | 28.750 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 270 | THR | 0 | -0.011 | -0.010 | 25.525 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 271 | ASP | -1 | -0.903 | -0.948 | 21.087 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 272 | GLY | 0 | -0.005 | -0.016 | 22.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 273 | ILE | 0 | -0.024 | -0.013 | 23.404 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 274 | GLU | -1 | -0.807 | -0.866 | 27.263 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 275 | LEU | 0 | -0.015 | -0.015 | 29.862 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 276 | PHE | 0 | -0.033 | -0.010 | 32.853 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 277 | ARG | 1 | 0.780 | 0.834 | 36.532 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 278 | GLY | 0 | -0.017 | -0.014 | 39.613 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 279 | ALA | 0 | -0.058 | -0.042 | 43.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 280 | ASP | -1 | -0.835 | -0.890 | 39.351 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 281 | PHE | 0 | -0.065 | -0.052 | 38.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 282 | PRO | 0 | 0.031 | 0.062 | 34.460 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 283 | THR | 0 | -0.031 | -0.042 | 36.441 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 284 | GLN | 0 | -0.014 | -0.039 | 34.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 285 | VAL | 0 | -0.039 | -0.016 | 34.804 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 286 | ARG | 1 | 0.772 | 0.873 | 36.473 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 287 | ASP | -1 | -0.788 | -0.874 | 34.062 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 288 | ALA | 0 | 0.056 | 0.022 | 31.065 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 289 | GLY | 0 | 0.005 | 0.008 | 29.980 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 290 | GLY | 0 | -0.034 | -0.027 | 27.779 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 291 | LYS | 1 | 0.767 | 0.884 | 26.531 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 292 | ASP | -1 | -0.750 | -0.874 | 19.951 | -0.849 | -0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 293 | HIS | 0 | -0.086 | -0.053 | 22.164 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 294 | VAL | 0 | -0.030 | -0.014 | 24.479 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 295 | LEU | 0 | -0.049 | 0.001 | 27.535 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 296 | VAL | 0 | 0.017 | 0.004 | 30.947 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 297 | GLY | 0 | 0.084 | 0.026 | 33.671 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 298 | ARG | 1 | 0.912 | 0.947 | 37.353 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 299 | VAL | 0 | 0.037 | 0.037 | 36.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 300 | ARG | 1 | 0.855 | 0.930 | 39.782 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 301 | ASN | 0 | 0.055 | 0.016 | 42.877 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 302 | ASP | -1 | -0.836 | -0.902 | 44.755 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 303 | ILE | 0 | -0.064 | -0.034 | 46.381 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 304 | SER | 0 | -0.134 | -0.081 | 48.616 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 305 | HIS | 0 | 0.012 | -0.002 | 45.930 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 306 | HIS | 0 | -0.056 | -0.019 | 47.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 307 | SER | 0 | -0.028 | -0.020 | 43.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 308 | GLY | 0 | 0.045 | 0.033 | 42.739 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 309 | ILE | 0 | 0.002 | 0.013 | 38.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 310 | ASN | 0 | -0.031 | -0.006 | 40.574 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 311 | LEU | 0 | -0.002 | -0.014 | 34.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 312 | TRP | 0 | -0.105 | -0.050 | 37.902 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 313 | VAL | 0 | 0.035 | 0.021 | 31.769 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 314 | VAL | 0 | -0.015 | -0.025 | 32.703 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 315 | ALA | 0 | 0.058 | 0.044 | 27.515 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 316 | ASP | -1 | -0.761 | -0.863 | 26.832 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 317 | ASN | 0 | 0.006 | -0.018 | 27.045 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 318 | VAL | 0 | -0.054 | -0.025 | 25.487 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 319 | ARG | 1 | 0.855 | 0.889 | 22.104 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 320 | LYS | 1 | 0.771 | 0.868 | 20.439 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 321 | GLY | 0 | -0.031 | -0.021 | 23.531 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 322 | ALA | 0 | -0.011 | -0.025 | 23.386 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 323 | ALA | 0 | 0.001 | 0.005 | 20.374 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 324 | THR | 0 | -0.001 | -0.020 | 18.457 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 325 | ASN | 0 | -0.018 | -0.003 | 17.639 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 326 | ALA | 0 | 0.032 | 0.009 | 17.137 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 327 | VAL | 0 | -0.011 | -0.004 | 13.390 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 328 | GLN | 0 | 0.030 | 0.012 | 12.859 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 329 | ILE | 0 | -0.013 | -0.003 | 13.095 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 330 | ALA | 0 | 0.006 | -0.004 | 10.737 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 331 | GLU | -1 | -0.818 | -0.885 | 8.751 | -2.427 | -2.427 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 332 | LEU | 0 | 0.002 | -0.002 | 8.052 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 333 | LEU | 0 | -0.022 | 0.001 | 8.638 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 334 | VAL | 0 | -0.022 | -0.025 | 3.979 | -0.189 | -0.040 | -0.001 | -0.019 | -0.129 | 0.000 |
332 | B | 335 | ARG | 1 | 0.760 | 0.855 | 3.732 | -1.043 | -0.716 | 0.005 | -0.128 | -0.204 | -0.001 |
333 | B | 336 | ASP | -1 | -0.813 | -0.868 | 5.819 | -2.087 | -2.087 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 337 | TYR | 0 | -0.044 | -0.018 | 6.522 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 338 | PHE | 0 | 0.006 | 0.021 | 2.143 | -6.245 | -5.331 | 2.458 | -1.323 | -2.050 | -0.014 |