FMODB ID: 4L95N
Calculation Name: 5GQ0-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5GQ0
Chain ID: B
UniProt ID: Q8RY71
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 336 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5243718.175073 |
---|---|
FMO2-HF: Nuclear repulsion | 5116785.698989 |
FMO2-HF: Total energy | -126932.476084 |
FMO2-MP2: Total energy | -127308.835003 |
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:THR)
Summations of interaction energy for
fragment #1(B:4:THR)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-21.729 | -13.64 | 3.779 | -5.778 | -6.089 | -0.055 |
Interaction energy analysis for fragmet #1(B:4:THR)
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 | GLN | 0 | -0.032 | -0.028 | 2.926 | -5.120 | -2.085 | 0.141 | -1.575 | -1.600 | -0.005 |
4 | B | 7 | GLY | 0 | 0.005 | -0.010 | 4.855 | 0.975 | 1.052 | -0.001 | -0.006 | -0.070 | 0.000 |
5 | B | 8 | GLN | 0 | -0.072 | -0.035 | 8.395 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 9 | TRP | 0 | -0.018 | 0.000 | 11.338 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 10 | ILE | 0 | 0.049 | 0.026 | 14.669 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 11 | LYS | 1 | 0.927 | 0.963 | 17.900 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 12 | VAL | 0 | -0.008 | -0.001 | 21.275 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 13 | GLY | 0 | -0.023 | -0.005 | 23.435 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 14 | GLN | 0 | 0.033 | 0.014 | 26.899 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 15 | LYS | 1 | 0.924 | 0.964 | 28.739 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 16 | GLY | 0 | 0.024 | 0.025 | 32.862 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 17 | GLY | 0 | 0.015 | 0.005 | 35.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 18 | THR | 0 | -0.062 | -0.037 | 37.651 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 19 | GLY | 0 | 0.050 | 0.014 | 34.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 20 | PRO | 0 | -0.012 | 0.010 | 31.805 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 21 | GLY | 0 | 0.034 | 0.039 | 34.058 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 22 | PRO | 0 | 0.006 | -0.012 | 31.729 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 23 | ARG | 1 | 0.764 | 0.857 | 31.018 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 24 | SER | 0 | -0.024 | -0.005 | 29.098 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 25 | SER | 0 | -0.026 | -0.033 | 28.741 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 26 | HIS | 0 | -0.017 | -0.004 | 27.943 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 27 | GLY | 0 | -0.006 | -0.004 | 27.847 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 28 | ILE | 0 | -0.012 | -0.013 | 23.721 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 29 | ALA | 0 | 0.017 | -0.005 | 25.076 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 30 | ALA | 0 | 0.016 | 0.009 | 23.539 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 31 | VAL | 0 | 0.003 | 0.005 | 25.551 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 32 | GLY | 0 | -0.021 | -0.005 | 26.529 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 33 | ASP | -1 | -0.819 | -0.897 | 25.787 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 34 | LYS | 1 | 0.890 | 0.937 | 27.639 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 35 | LEU | 0 | -0.019 | 0.004 | 25.283 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 36 | TYR | 0 | 0.014 | 0.003 | 28.074 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 37 | SER | 0 | 0.001 | -0.006 | 29.227 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 38 | PHE | 0 | 0.047 | 0.011 | 31.237 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 39 | GLY | 0 | 0.055 | 0.029 | 32.454 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 40 | GLY | 0 | -0.032 | -0.028 | 33.025 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 41 | GLU | -1 | -0.823 | -0.895 | 33.474 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 42 | LEU | 0 | 0.025 | 0.011 | 33.948 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 43 | THR | 0 | -0.015 | -0.012 | 36.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 44 | PRO | 0 | -0.001 | -0.006 | 36.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 45 | ASN | 0 | -0.048 | -0.031 | 36.790 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 46 | LYS | 1 | 0.847 | 0.919 | 38.534 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 47 | HIS | 0 | 0.037 | 0.036 | 38.441 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 48 | ILE | 0 | -0.016 | -0.008 | 35.824 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 49 | ASP | -1 | -0.822 | -0.901 | 38.194 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 50 | LYS | 1 | 0.946 | 0.958 | 39.081 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 51 | ASP | -1 | -0.887 | -0.928 | 38.943 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 52 | LEU | 0 | -0.037 | -0.010 | 33.579 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 53 | TYR | 0 | -0.046 | -0.036 | 33.656 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 54 | VAL | 0 | -0.008 | -0.026 | 32.494 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 55 | PHE | 0 | -0.012 | -0.005 | 26.542 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 56 | ASP | -1 | -0.830 | -0.930 | 29.590 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 57 | PHE | 0 | 0.050 | 0.012 | 23.803 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 58 | ASN | 0 | -0.076 | -0.025 | 27.540 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 59 | THR | 0 | -0.048 | -0.021 | 29.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 60 | GLN | 0 | -0.040 | -0.025 | 25.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 61 | THR | 0 | -0.035 | -0.018 | 29.877 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 62 | TRP | 0 | -0.014 | -0.013 | 29.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 63 | SER | 0 | -0.054 | -0.019 | 34.358 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 64 | ILE | 0 | 0.045 | 0.019 | 36.479 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 65 | ALA | 0 | -0.013 | 0.005 | 37.395 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 66 | GLN | 0 | 0.016 | -0.015 | 39.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 67 | PRO | 0 | 0.007 | 0.017 | 41.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 68 | LYS | 1 | 0.924 | 0.966 | 43.184 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 69 | GLY | 0 | 0.052 | 0.028 | 43.435 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 70 | ASP | -1 | -0.849 | -0.921 | 43.528 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 71 | ALA | 0 | -0.052 | -0.034 | 42.101 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 72 | PRO | 0 | 0.004 | 0.003 | 38.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 73 | THR | 0 | -0.025 | -0.019 | 41.631 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 74 | VAL | 0 | -0.044 | -0.017 | 41.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 75 | SER | 0 | -0.004 | 0.012 | 40.167 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 76 | CYS | 0 | -0.039 | -0.011 | 36.282 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 77 | LEU | 0 | 0.002 | 0.029 | 34.518 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 78 | GLY | 0 | 0.004 | -0.011 | 31.533 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 79 | VAL | 0 | 0.016 | 0.010 | 32.181 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 80 | ARG | 1 | 0.836 | 0.914 | 26.938 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 81 | MET | 0 | -0.008 | -0.001 | 27.858 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 82 | VAL | 0 | 0.013 | 0.024 | 24.851 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 83 | ALA | 0 | 0.033 | 0.007 | 25.922 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 84 | VAL | 0 | 0.012 | 0.011 | 26.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 85 | GLY | 0 | -0.001 | 0.009 | 27.987 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 86 | THR | 0 | -0.018 | -0.007 | 29.481 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 87 | LYS | 1 | 0.921 | 0.973 | 31.802 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 88 | ILE | 0 | 0.006 | 0.006 | 29.466 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 89 | TYR | 0 | 0.029 | -0.001 | 30.623 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 90 | ILE | 0 | -0.013 | 0.000 | 30.966 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 91 | PHE | 0 | 0.029 | -0.001 | 31.831 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 92 | GLY | 0 | 0.024 | 0.022 | 32.911 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 93 | GLY | 0 | 0.004 | -0.004 | 35.252 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 94 | ARG | 1 | 0.880 | 0.940 | 35.815 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 95 | ASP | -1 | -0.728 | -0.851 | 38.806 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 96 | GLU | -1 | -0.861 | -0.946 | 41.422 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 97 | ASN | 0 | -0.071 | -0.023 | 42.919 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 98 | ARG | 1 | 0.822 | 0.900 | 41.678 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 99 | ASN | 0 | -0.039 | -0.024 | 43.928 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 100 | PHE | 0 | -0.013 | -0.032 | 38.292 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 101 | GLU | -1 | -0.804 | -0.867 | 37.912 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 102 | ASN | 0 | -0.035 | -0.040 | 39.198 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 103 | PHE | 0 | 0.020 | 0.006 | 32.844 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 104 | ARG | 1 | 0.891 | 0.941 | 36.423 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 105 | SER | 0 | 0.023 | 0.014 | 35.390 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 106 | TYR | 0 | -0.018 | -0.006 | 34.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 107 | ASP | -1 | -0.806 | -0.908 | 35.003 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 108 | THR | 0 | -0.043 | -0.041 | 31.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 109 | VAL | 0 | -0.031 | -0.004 | 35.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 110 | THR | 0 | -0.020 | -0.019 | 37.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 111 | SER | 0 | -0.033 | -0.027 | 39.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 112 | GLU | -1 | -0.962 | -0.967 | 40.105 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 113 | TRP | 0 | -0.005 | -0.002 | 35.860 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 114 | THR | 0 | -0.034 | -0.013 | 39.902 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 115 | PHE | 0 | -0.052 | -0.029 | 40.132 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 116 | LEU | 0 | -0.008 | 0.002 | 36.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 117 | THR | 0 | -0.018 | -0.024 | 38.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 118 | LYS | 1 | 0.942 | 0.971 | 40.591 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 119 | LEU | 0 | -0.034 | -0.010 | 37.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 120 | ASP | -1 | -0.862 | -0.961 | 40.819 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 121 | GLU | -1 | -0.977 | -0.961 | 42.649 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 122 | VAL | 0 | 0.006 | -0.016 | 43.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 123 | GLY | 0 | -0.032 | -0.012 | 42.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 124 | GLY | 0 | 0.000 | 0.015 | 40.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 125 | PRO | 0 | -0.002 | 0.010 | 36.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 126 | GLU | -1 | -0.866 | -0.949 | 37.686 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 127 | ALA | 0 | -0.042 | -0.026 | 36.895 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 128 | ARG | 1 | 0.826 | 0.908 | 32.072 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 129 | THR | 0 | -0.023 | 0.003 | 33.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 130 | PHE | 0 | -0.012 | -0.016 | 29.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 131 | HIS | 0 | 0.032 | 0.022 | 28.913 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 132 | SER | 0 | -0.081 | -0.062 | 23.820 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 133 | MET | 0 | -0.029 | -0.011 | 24.966 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 134 | ALA | 0 | 0.010 | 0.015 | 22.172 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 135 | SER | 0 | -0.039 | -0.027 | 23.058 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 136 | ASP | -1 | -0.753 | -0.861 | 23.054 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 137 | GLU | -1 | -0.930 | -0.973 | 24.921 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 138 | ASN | 0 | -0.029 | -0.016 | 27.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 139 | HIS | 0 | -0.032 | -0.004 | 27.910 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 140 | VAL | 0 | -0.017 | 0.000 | 27.839 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 141 | TYR | 0 | -0.071 | -0.055 | 25.181 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 142 | VAL | 0 | -0.003 | -0.005 | 27.372 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 143 | PHE | 0 | 0.020 | 0.004 | 25.561 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 144 | GLY | 0 | 0.037 | 0.027 | 27.760 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 145 | GLY | 0 | 0.022 | -0.015 | 29.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 146 | VAL | 0 | -0.076 | -0.039 | 31.112 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 147 | SER | 0 | 0.013 | -0.025 | 34.431 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 148 | LYS | 1 | 0.973 | 1.010 | 37.569 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 149 | GLY | 0 | 0.011 | 0.003 | 40.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 150 | GLY | 0 | 0.074 | 0.107 | 41.064 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 151 | THR | 0 | -0.021 | -0.052 | 44.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 152 | MET | 0 | -0.004 | -0.021 | 47.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 153 | ASN | 0 | 0.013 | 0.034 | 43.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 154 | THR | 0 | -0.008 | -0.010 | 41.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 155 | PRO | 0 | -0.004 | -0.005 | 39.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 156 | THR | 0 | -0.025 | 0.004 | 37.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 157 | ARG | 1 | 0.895 | 0.944 | 30.918 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 158 | PHE | 0 | -0.034 | 0.001 | 31.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 159 | ARG | 1 | 0.852 | 0.880 | 29.457 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 160 | THR | 0 | -0.018 | 0.003 | 29.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 161 | ILE | 0 | 0.017 | 0.003 | 25.185 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 162 | GLU | -1 | -0.920 | -0.959 | 29.581 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 163 | ALA | 0 | 0.001 | -0.014 | 30.416 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 164 | TYR | 0 | 0.031 | 0.013 | 31.482 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 165 | ASN | 0 | 0.076 | 0.042 | 32.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 166 | ILE | 0 | 0.013 | -0.010 | 30.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 167 | ALA | 0 | -0.040 | -0.013 | 34.684 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 168 | ASP | -1 | -0.951 | -0.975 | 36.958 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 169 | GLY | 0 | -0.018 | -0.004 | 37.839 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 170 | LYS | 1 | 0.867 | 0.933 | 37.632 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 171 | TRP | 0 | -0.020 | -0.007 | 32.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 172 | ALA | 0 | -0.008 | -0.004 | 35.154 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 173 | GLN | 0 | -0.001 | 0.012 | 33.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 174 | LEU | 0 | -0.053 | -0.022 | 28.089 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 175 | PRO | 0 | -0.038 | -0.030 | 30.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 176 | ASP | -1 | -0.727 | -0.829 | 30.917 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 177 | PRO | 0 | -0.044 | -0.005 | 28.125 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 178 | GLY | 0 | -0.005 | -0.009 | 30.191 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 179 | ASP | -1 | -0.994 | -1.022 | 31.936 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 180 | ASN | 0 | 0.001 | 0.014 | 29.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 181 | PHE | 0 | 0.025 | 0.024 | 24.976 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 182 | GLU | -1 | -0.779 | -0.865 | 25.832 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 183 | LYS | 1 | 0.930 | 0.961 | 28.436 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 184 | ARG | 1 | 0.844 | 0.904 | 22.593 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 185 | GLY | 0 | -0.017 | 0.010 | 28.533 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 186 | GLY | 0 | 0.017 | 0.004 | 26.018 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 187 | ALA | 0 | 0.069 | 0.031 | 22.799 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 188 | GLY | 0 | 0.035 | 0.054 | 18.895 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 189 | PHE | 0 | -0.038 | -0.041 | 19.880 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 190 | ALA | 0 | 0.040 | 0.010 | 17.275 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 191 | VAL | 0 | 0.017 | 0.028 | 19.193 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 192 | VAL | 0 | -0.013 | -0.003 | 13.264 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 193 | GLN | 0 | -0.068 | -0.042 | 13.424 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 194 | GLY | 0 | 0.038 | 0.025 | 17.571 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 195 | LYS | 1 | 0.911 | 0.971 | 16.919 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 196 | ILE | 0 | -0.002 | -0.002 | 19.642 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 197 | TRP | 0 | 0.027 | 0.005 | 14.900 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 198 | VAL | 0 | -0.020 | -0.005 | 19.150 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 199 | VAL | 0 | 0.002 | -0.002 | 15.705 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 200 | TYR | 0 | -0.048 | -0.022 | 16.202 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 201 | GLY | 0 | 0.010 | 0.009 | 20.785 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 202 | PHE | 0 | -0.045 | -0.028 | 23.816 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 203 | ALA | 0 | 0.034 | 0.000 | 27.279 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 204 | THR | 0 | -0.044 | -0.030 | 29.208 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 205 | SER | 0 | -0.106 | -0.085 | 32.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 206 | ILE | 0 | 0.192 | 0.125 | 33.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 207 | VAL | 0 | -0.078 | -0.014 | 36.266 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 208 | PRO | 0 | 0.024 | -0.010 | 38.728 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 209 | GLY | 0 | -0.016 | 0.011 | 37.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 210 | GLY | 0 | -0.014 | -0.013 | 38.201 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 211 | LYS | 1 | 0.786 | 0.879 | 36.307 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 212 | ASP | -1 | -0.821 | -0.864 | 34.692 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 213 | ASP | -1 | -0.777 | -0.899 | 32.432 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 214 | TYR | 0 | -0.109 | -0.083 | 27.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 215 | GLH | 0 | -0.037 | -0.040 | 23.852 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 216 | SER | 0 | 0.001 | -0.009 | 23.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 217 | ASN | 0 | -0.030 | -0.046 | 19.166 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 218 | ALA | 0 | 0.034 | 0.034 | 19.429 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 219 | VAL | 0 | -0.003 | -0.013 | 15.792 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 220 | GLN | 0 | 0.037 | 0.048 | 19.095 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 221 | PHE | 0 | 0.004 | 0.006 | 18.000 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 222 | TYR | 0 | 0.030 | 0.012 | 20.787 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 223 | ASP | -1 | -0.858 | -0.950 | 22.897 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 224 | PRO | 0 | 0.003 | -0.007 | 23.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 225 | ALA | 0 | -0.012 | 0.008 | 25.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 226 | SER | 0 | -0.009 | -0.006 | 26.049 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 227 | LYS | 1 | 0.919 | 0.963 | 28.406 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 228 | LYS | 1 | 0.930 | 0.952 | 27.630 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 229 | TRP | 0 | -0.002 | 0.001 | 23.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 230 | THR | 0 | -0.025 | -0.004 | 21.309 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 231 | GLU | -1 | -0.897 | -0.956 | 21.891 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 232 | VAL | 0 | -0.050 | -0.028 | 15.834 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 233 | GLU | -1 | -0.907 | -0.948 | 17.800 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 234 | THR | 0 | -0.030 | -0.008 | 12.900 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 235 | THR | 0 | -0.018 | -0.018 | 11.106 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 236 | GLY | 0 | 0.040 | 0.024 | 8.497 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 237 | ALA | 0 | -0.052 | -0.020 | 8.351 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 238 | LYS | 1 | 0.950 | 0.970 | 10.077 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 239 | PRO | 0 | -0.024 | 0.020 | 12.209 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 240 | SER | 0 | 0.042 | 0.019 | 14.907 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 241 | ALA | 0 | 0.040 | 0.019 | 18.510 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 242 | ARG | 1 | 0.866 | 0.921 | 17.034 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 243 | SER | 0 | -0.004 | -0.002 | 21.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 244 | VAL | 0 | -0.017 | -0.020 | 22.708 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 245 | PHE | 0 | 0.002 | 0.015 | 17.685 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 246 | ALA | 0 | 0.008 | 0.017 | 18.192 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 247 | HIS | 0 | -0.030 | -0.034 | 16.254 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 248 | ALA | 0 | 0.009 | 0.009 | 15.217 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 249 | VAL | 0 | -0.002 | 0.014 | 13.727 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 250 | VAL | 0 | -0.009 | -0.003 | 10.914 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 251 | GLY | 0 | 0.005 | 0.003 | 10.625 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 252 | LYS | 1 | 0.984 | 1.004 | 5.930 | -2.375 | -2.375 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 253 | TYR | 0 | -0.005 | 0.027 | 3.131 | -0.505 | -0.149 | 0.018 | -0.100 | -0.273 | 0.000 |
251 | B | 254 | ILE | 0 | 0.008 | 0.013 | 9.361 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 255 | ILE | 0 | -0.008 | 0.000 | 9.546 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 256 | ILE | 0 | -0.001 | -0.008 | 11.750 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 257 | PHE | 0 | 0.015 | -0.010 | 13.093 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 258 | ALA | 0 | -0.039 | -0.004 | 15.595 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 259 | GLY | 0 | -0.023 | -0.011 | 18.479 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 260 | GLU | -1 | -0.862 | -0.918 | 21.312 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 261 | VAL | 0 | 0.000 | -0.012 | 20.567 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 262 | TRP | 0 | -0.014 | -0.017 | 23.243 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 263 | PRO | 0 | 0.031 | 0.041 | 26.985 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 264 | ASP | -1 | -0.801 | -0.910 | 29.867 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 265 | LEU | 0 | -0.029 | -0.018 | 32.742 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 266 | ASN | 0 | -0.050 | -0.012 | 36.058 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 267 | GLY | 0 | 0.034 | 0.013 | 34.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 268 | HIS | 0 | -0.025 | -0.021 | 32.907 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 269 | TYR | 0 | -0.049 | -0.026 | 34.278 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 270 | GLY | 0 | 0.033 | 0.024 | 34.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 271 | PRO | 0 | -0.060 | -0.030 | 30.005 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 272 | GLY | 0 | 0.036 | 0.019 | 29.085 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 273 | THR | 0 | -0.064 | -0.022 | 24.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 274 | LEU | 0 | -0.022 | -0.008 | 23.840 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 275 | SER | 0 | 0.030 | 0.012 | 17.688 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 276 | ASN | 0 | -0.053 | -0.049 | 18.753 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 277 | GLU | -1 | -0.849 | -0.895 | 13.931 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 278 | GLY | 0 | 0.019 | -0.007 | 12.244 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 279 | TYR | 0 | -0.037 | -0.017 | 9.207 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 280 | ALA | 0 | 0.019 | 0.013 | 6.589 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 281 | LEU | 0 | 0.021 | 0.017 | 7.573 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 282 | ASP | -1 | -0.799 | -0.911 | 5.585 | 1.522 | 1.522 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 283 | THR | 0 | -0.054 | -0.082 | 7.673 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 284 | GLU | -1 | -0.942 | -0.971 | 9.717 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 285 | THR | 0 | -0.040 | -0.023 | 7.156 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 286 | LEU | 0 | -0.027 | -0.008 | 10.145 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 287 | VAL | 0 | 0.000 | 0.011 | 5.836 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 288 | TRP | 0 | -0.013 | -0.015 | 7.352 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 289 | GLU | -1 | -0.815 | -0.907 | 2.351 | -17.091 | -12.470 | 3.621 | -4.097 | -4.146 | -0.050 |
287 | B | 290 | LYS | 1 | 0.832 | 0.894 | 5.937 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 291 | LEU | 0 | -0.035 | -0.013 | 6.340 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 292 | GLY | 0 | 0.020 | 0.007 | 7.953 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 293 | GLU | -1 | -0.939 | -0.980 | 9.248 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 294 | GLU | -1 | -0.872 | -0.910 | 11.826 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 295 | GLY | 0 | 0.055 | 0.023 | 13.531 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 296 | ALA | 0 | -0.067 | -0.037 | 14.607 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 297 | PRO | 0 | -0.044 | -0.013 | 16.465 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 298 | ALA | 0 | 0.047 | 0.024 | 19.501 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 299 | ILE | 0 | -0.012 | 0.000 | 21.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 300 | PRO | 0 | 0.018 | 0.014 | 21.748 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 301 | ARG | 1 | 0.915 | 0.955 | 20.958 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 302 | GLY | 0 | 0.061 | 0.025 | 22.414 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 303 | TRP | 0 | -0.021 | -0.012 | 24.109 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 304 | THR | 0 | 0.033 | 0.006 | 22.417 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 305 | ALA | 0 | 0.001 | 0.026 | 24.763 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 306 | TYR | 0 | -0.028 | -0.035 | 20.096 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 307 | THR | 0 | 0.014 | 0.009 | 20.696 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 308 | ALA | 0 | 0.010 | 0.016 | 17.838 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 309 | ALA | 0 | -0.030 | -0.018 | 18.256 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 310 | THR | 0 | 0.006 | -0.027 | 18.271 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 311 | VAL | 0 | 0.001 | 0.009 | 18.986 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 312 | ASP | -1 | -0.916 | -0.949 | 19.129 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 313 | GLY | 0 | -0.026 | -0.011 | 19.663 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 314 | LYS | 1 | 0.889 | 0.949 | 12.293 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 315 | ASN | 0 | 0.065 | 0.043 | 14.429 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 316 | GLY | 0 | 0.021 | -0.002 | 13.779 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 317 | LEU | 0 | -0.060 | -0.006 | 14.622 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 318 | LEU | 0 | 0.002 | 0.015 | 16.273 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 319 | MET | 0 | -0.021 | -0.012 | 19.013 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 320 | HIS | 0 | 0.050 | 0.025 | 21.117 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 321 | GLY | 0 | 0.039 | 0.037 | 24.746 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 322 | GLY | 0 | -0.001 | -0.021 | 25.241 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 323 | LYS | 1 | 0.838 | 0.935 | 26.879 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 324 | LEU | 0 | 0.041 | 0.006 | 26.183 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 325 | PRO | 0 | 0.019 | 0.000 | 26.543 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 326 | THR | 0 | -0.041 | -0.032 | 29.216 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 327 | ASN | 0 | -0.043 | -0.026 | 31.516 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 328 | GLU | -1 | -0.900 | -0.923 | 32.227 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 329 | ARG | 1 | 0.867 | 0.946 | 30.709 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 330 | THR | 0 | 0.028 | 0.022 | 26.292 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 331 | ASP | -1 | -0.904 | -0.959 | 29.478 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 332 | ASP | -1 | -0.884 | -0.946 | 24.242 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 333 | LEU | 0 | -0.012 | -0.007 | 23.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 334 | TYR | 0 | -0.027 | -0.018 | 18.754 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 335 | PHE | 0 | 0.020 | 0.000 | 16.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 336 | TYR | 0 | 0.024 | 0.017 | 7.271 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 337 | ALA | 0 | 0.015 | 0.013 | 13.335 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 338 | VAL | 0 | 0.011 | -0.003 | 8.644 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 339 | ASN | 0 | -0.036 | -0.021 | 8.166 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |