![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z6JGN
Calculation Name: 5BQ3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5BQ3
Chain ID: A
UniProt ID: A7BAM4
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 312 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4135107.070524 |
---|---|
FMO2-HF: Nuclear repulsion | 4019456.934448 |
FMO2-HF: Total energy | -115650.136076 |
FMO2-MP2: Total energy | -115988.644658 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030391/ligand_interaction/ligand_F030391.png)
Ligand Interaction
![ligand interaction](./Kdata/F030391/ligand_interaction/ligand_interaction_F030391.png)
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:40:SER)
Summations of interaction energy for
fragment #1(A:40: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. |
-21.196 | -12.58 | 6.456 | -6.875 | -8.199 | -0.057 |
Interaction energy analysis for fragmet #1(A:40: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 | 42 | SER | 0 | -0.052 | -0.020 | 3.834 | -1.381 | 0.942 | -0.016 | -1.168 | -1.140 | 0.002 |
4 | A | 43 | TYR | 0 | 0.025 | 0.013 | 4.942 | -0.710 | -0.665 | -0.001 | -0.006 | -0.038 | 0.000 |
5 | A | 44 | ASP | -1 | -0.941 | -0.972 | 8.661 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 45 | VAL | 0 | -0.002 | 0.001 | 11.437 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 46 | SER | 0 | 0.002 | 0.001 | 14.024 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 47 | SER | 0 | -0.033 | -0.021 | 16.449 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 48 | GLN | 0 | -0.053 | -0.018 | 15.776 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 49 | SER | 0 | 0.048 | 0.022 | 18.493 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 50 | ILE | 0 | -0.027 | -0.013 | 15.609 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 51 | THR | 0 | -0.030 | -0.024 | 19.508 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 52 | PHE | 0 | -0.038 | -0.011 | 17.493 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 53 | ILE | 0 | 0.007 | -0.010 | 22.430 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 54 | PRO | 0 | -0.010 | -0.003 | 25.093 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 55 | LYS | 1 | 0.955 | 0.981 | 26.538 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 56 | GLN | 0 | 0.001 | -0.012 | 29.304 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 57 | LEU | 0 | -0.021 | -0.003 | 29.849 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 58 | ASN | 0 | -0.026 | -0.010 | 31.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 59 | ASN | 0 | 0.016 | 0.013 | 30.574 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 60 | PRO | 0 | 0.051 | 0.015 | 30.216 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 61 | PHE | 0 | 0.043 | 0.015 | 25.662 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 62 | SER | 0 | 0.031 | 0.005 | 26.304 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 63 | ASP | -1 | -0.854 | -0.942 | 25.508 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 64 | VAL | 0 | -0.038 | -0.006 | 23.825 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 65 | MET | 0 | -0.027 | 0.001 | 20.735 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 66 | LEU | 0 | -0.012 | -0.018 | 20.808 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 67 | GLY | 0 | -0.032 | -0.017 | 21.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 68 | GLY | 0 | 0.010 | 0.005 | 19.350 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 69 | GLY | 0 | 0.016 | 0.011 | 17.129 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 70 | LYS | 1 | 0.941 | 0.964 | 17.429 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 71 | ASN | 0 | -0.026 | -0.013 | 18.664 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 72 | ALA | 0 | 0.015 | 0.025 | 13.524 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 73 | ALA | 0 | 0.011 | 0.002 | 14.317 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 74 | GLY | 0 | 0.001 | -0.001 | 16.120 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 75 | GLU | -1 | -0.910 | -0.946 | 13.530 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 76 | ILE | 0 | -0.060 | -0.019 | 10.560 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 77 | GLY | 0 | -0.018 | -0.005 | 12.501 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 78 | PHE | 0 | -0.024 | -0.017 | 13.748 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 79 | ALA | 0 | -0.016 | 0.013 | 17.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 80 | GLU | -1 | -0.988 | -0.995 | 20.439 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 81 | VAL | 0 | 0.007 | 0.000 | 19.459 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | ASN | 0 | -0.032 | -0.010 | 22.080 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | VAL | 0 | -0.002 | -0.016 | 23.712 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | VAL | 0 | -0.016 | 0.010 | 26.109 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 85 | GLY | 0 | 0.040 | 0.000 | 27.944 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 86 | PRO | 0 | -0.034 | 0.010 | 30.485 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 87 | LEU | 0 | 0.009 | -0.020 | 33.444 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 88 | GLU | -1 | -0.931 | -0.953 | 36.190 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 89 | ALA | 0 | 0.016 | 0.014 | 33.258 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 90 | SER | 0 | -0.025 | -0.009 | 34.733 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 91 | SER | 0 | 0.065 | 0.030 | 33.555 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 92 | SER | 0 | 0.046 | 0.005 | 32.606 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 93 | SER | 0 | -0.083 | -0.049 | 33.840 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 94 | GLN | 0 | 0.037 | -0.009 | 27.406 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 95 | VAL | 0 | 0.030 | 0.025 | 30.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 96 | SER | 0 | -0.023 | -0.013 | 31.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 97 | PHE | 0 | 0.033 | 0.020 | 29.751 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 98 | ILE | 0 | 0.018 | 0.022 | 25.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 99 | ASN | 0 | 0.013 | -0.009 | 27.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 100 | SER | 0 | -0.072 | -0.046 | 30.442 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 101 | GLU | -1 | -0.810 | -0.912 | 25.561 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 102 | VAL | 0 | -0.001 | 0.013 | 25.674 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 103 | GLN | 0 | -0.086 | -0.047 | 27.295 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 104 | ALA | 0 | -0.041 | -0.011 | 27.859 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 105 | GLY | 0 | -0.021 | 0.006 | 25.946 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 106 | THR | 0 | -0.023 | -0.014 | 21.518 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 107 | ASN | 0 | 0.019 | 0.031 | 18.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 108 | VAL | 0 | 0.012 | 0.015 | 14.920 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 109 | LEU | 0 | 0.011 | -0.006 | 18.007 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 110 | VAL | 0 | -0.003 | 0.004 | 16.929 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 111 | ILE | 0 | -0.017 | -0.007 | 19.581 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 112 | ALA | 0 | 0.014 | 0.019 | 21.954 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 113 | ALA | 0 | -0.015 | -0.001 | 24.275 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 114 | ASN | 0 | -0.026 | -0.029 | 26.369 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 115 | ASP | -1 | -0.878 | -0.951 | 29.769 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 116 | PRO | 0 | -0.022 | -0.006 | 27.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 117 | ASP | -1 | -0.853 | -0.935 | 27.692 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 118 | ALA | 0 | -0.092 | -0.049 | 30.442 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 119 | VAL | 0 | -0.014 | -0.014 | 26.643 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 120 | CYS | 0 | -0.052 | -0.010 | 22.927 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 121 | PRO | 0 | 0.028 | 0.001 | 27.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 122 | ALA | 0 | 0.029 | 0.019 | 28.845 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 123 | LEU | 0 | -0.001 | -0.002 | 22.982 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 124 | GLN | 0 | -0.033 | -0.020 | 23.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 125 | ASP | -1 | -0.926 | -0.971 | 25.269 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 126 | ALA | 0 | -0.003 | -0.001 | 23.249 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 127 | ARG | 1 | 0.868 | 0.945 | 17.645 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 128 | LYS | 1 | 0.842 | 0.939 | 21.691 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 129 | ALA | 0 | -0.045 | -0.019 | 24.450 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 130 | GLY | 0 | -0.031 | -0.007 | 20.744 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 131 | THR | 0 | -0.044 | -0.014 | 19.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 132 | LYS | 1 | 0.907 | 0.958 | 14.046 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 133 | VAL | 0 | 0.000 | 0.001 | 17.000 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 134 | VAL | 0 | -0.011 | -0.008 | 13.864 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 135 | THR | 0 | 0.007 | 0.000 | 16.775 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 136 | PHE | 0 | 0.013 | -0.005 | 17.784 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 137 | ASP | -1 | -0.897 | -0.948 | 19.638 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 138 | SER | 0 | -0.065 | -0.038 | 22.496 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 139 | ASP | -1 | -0.750 | -0.846 | 20.877 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 140 | SER | 0 | -0.027 | -0.010 | 22.690 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 141 | ALA | 0 | 0.053 | 0.028 | 24.120 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 142 | ALA | 0 | 0.011 | -0.022 | 21.568 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 143 | ASP | -1 | -0.939 | -0.969 | 20.927 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | ARG | 1 | 0.775 | 0.881 | 17.912 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | ASP | -1 | -0.885 | -0.946 | 14.351 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | LEU | 0 | -0.010 | -0.021 | 9.951 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | PHE | 0 | 0.014 | 0.029 | 14.528 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | ILE | 0 | -0.023 | -0.018 | 12.582 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | ASN | 0 | 0.044 | 0.009 | 15.969 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | GLN | 0 | 0.018 | 0.000 | 17.566 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 152 | VAL | 0 | 0.004 | 0.002 | 19.112 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 153 | GLU | -1 | -0.869 | -0.929 | 19.726 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 154 | SER | 0 | 0.020 | -0.011 | 21.490 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 155 | LYS | 1 | 0.927 | 0.966 | 24.647 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 156 | GLN | 0 | 0.024 | 0.014 | 21.669 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 157 | VAL | 0 | 0.017 | 0.028 | 24.506 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 158 | ALA | 0 | -0.014 | -0.011 | 26.918 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 159 | ILE | 0 | 0.023 | 0.018 | 25.825 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 160 | THR | 0 | 0.000 | -0.011 | 26.083 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 161 | MET | 0 | -0.038 | -0.022 | 28.524 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 162 | LEU | 0 | 0.000 | 0.007 | 31.983 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 163 | ASP | -1 | -0.832 | -0.911 | 29.145 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 164 | MET | 0 | -0.042 | -0.004 | 31.041 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 165 | VAL | 0 | -0.014 | -0.006 | 33.971 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 166 | SER | 0 | -0.013 | -0.004 | 35.680 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 167 | ASP | -1 | -0.955 | -0.967 | 34.945 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 168 | GLN | 0 | -0.031 | -0.013 | 36.088 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 169 | ILE | 0 | -0.105 | -0.054 | 39.584 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 170 | GLY | 0 | 0.005 | 0.015 | 40.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 171 | GLY | 0 | -0.041 | -0.018 | 39.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 172 | SER | 0 | -0.071 | -0.046 | 40.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 173 | GLY | 0 | 0.029 | 0.018 | 43.512 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 174 | LYS | 1 | 0.864 | 0.943 | 44.491 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 175 | VAL | 0 | 0.010 | 0.004 | 40.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 176 | ALA | 0 | -0.010 | 0.008 | 43.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 177 | ILE | 0 | -0.010 | -0.010 | 38.491 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 178 | LEU | 0 | -0.002 | 0.017 | 40.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 179 | SER | 0 | 0.028 | 0.008 | 37.887 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 180 | ALA | 0 | 0.059 | 0.033 | 37.142 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 181 | THR | 0 | 0.044 | 0.028 | 38.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 182 | ALA | 0 | 0.013 | 0.002 | 39.477 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 183 | ASN | 0 | -0.061 | -0.031 | 39.325 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 184 | ALA | 0 | 0.020 | 0.033 | 35.394 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 185 | ALA | 0 | 0.032 | 0.007 | 31.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 186 | ASN | 0 | 0.005 | -0.001 | 28.597 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 187 | GLN | 0 | 0.028 | -0.003 | 30.856 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 188 | ASN | 0 | -0.050 | -0.035 | 33.693 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 189 | ALA | 0 | -0.010 | 0.012 | 29.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 190 | TRP | 0 | 0.017 | 0.001 | 27.080 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 191 | ILE | 0 | 0.001 | -0.008 | 31.338 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 192 | LYS | 1 | 0.929 | 0.982 | 33.371 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 193 | PHE | 0 | 0.021 | -0.002 | 27.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 194 | MET | 0 | -0.019 | -0.010 | 31.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 195 | GLU | -1 | -0.885 | -0.959 | 33.988 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 196 | ASP | -1 | -0.889 | -0.945 | 33.326 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 197 | GLU | -1 | -0.887 | -0.946 | 29.862 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 198 | ILE | 0 | -0.021 | -0.003 | 33.947 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 199 | ALA | 0 | -0.022 | -0.005 | 37.497 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 200 | SER | 0 | -0.079 | -0.051 | 34.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 201 | ASN | 0 | -0.002 | -0.009 | 31.033 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 202 | ASP | -1 | -0.859 | -0.938 | 34.837 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 203 | LYS | 1 | 0.840 | 0.933 | 30.864 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 204 | TYR | 0 | -0.043 | -0.055 | 30.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 205 | LYS | 1 | 0.866 | 0.944 | 37.053 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 206 | GLY | 0 | -0.026 | 0.005 | 40.253 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 207 | ILE | 0 | -0.042 | -0.024 | 37.202 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 208 | GLU | -1 | -0.876 | -0.937 | 41.252 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 209 | ILE | 0 | -0.011 | -0.008 | 39.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 210 | VAL | 0 | -0.006 | -0.004 | 43.455 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 211 | ALA | 0 | -0.065 | -0.048 | 45.335 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 212 | LYS | 1 | 0.911 | 0.961 | 39.920 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 213 | VAL | 0 | -0.017 | 0.017 | 44.007 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 214 | TYR | 0 | -0.030 | -0.029 | 40.254 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 215 | GLY | 0 | 0.059 | 0.028 | 42.500 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 216 | ASP | -1 | -0.908 | -0.987 | 41.914 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 217 | ASP | -1 | -0.893 | -0.947 | 37.077 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 218 | ASP | -1 | -0.866 | -0.923 | 40.199 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 219 | ASP | -1 | -0.777 | -0.870 | 43.369 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 220 | THR | 0 | -0.008 | -0.014 | 44.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 221 | LYS | 1 | 0.927 | 0.985 | 46.118 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 222 | SER | 0 | 0.029 | -0.017 | 42.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 223 | PHE | 0 | -0.040 | -0.002 | 45.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 224 | GLN | 0 | -0.024 | -0.020 | 47.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 225 | GLU | -1 | -0.892 | -0.953 | 46.479 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 226 | ALA | 0 | 0.001 | 0.001 | 45.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 227 | GLN | 0 | -0.044 | -0.018 | 47.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 228 | GLY | 0 | 0.007 | 0.000 | 51.432 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 229 | LEU | 0 | -0.027 | -0.013 | 45.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 230 | LEU | 0 | -0.001 | -0.006 | 48.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 231 | GLN | 0 | -0.064 | -0.017 | 51.772 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 232 | ALA | 0 | -0.028 | -0.010 | 52.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 233 | HIS | 1 | 0.866 | 0.932 | 50.283 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 234 | PRO | 0 | 0.067 | 0.043 | 51.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 235 | ASP | -1 | -0.929 | -0.958 | 52.568 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 236 | LEU | 0 | -0.029 | -0.013 | 46.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 237 | ASN | 0 | 0.015 | 0.008 | 45.264 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 238 | ALA | 0 | 0.014 | -0.003 | 41.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 239 | ILE | 0 | -0.009 | -0.001 | 41.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 240 | VAL | 0 | 0.026 | 0.011 | 35.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 241 | SER | 0 | -0.006 | -0.029 | 37.417 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 242 | PRO | 0 | 0.006 | 0.007 | 33.605 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 243 | THR | 0 | -0.012 | -0.022 | 34.037 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 244 | THR | 0 | 0.057 | 0.031 | 32.118 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 245 | VAL | 0 | 0.010 | 0.023 | 35.174 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 246 | GLY | 0 | 0.034 | 0.011 | 38.545 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 247 | ILE | 0 | -0.005 | 0.002 | 35.570 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 248 | ALA | 0 | 0.058 | 0.030 | 38.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 249 | ALA | 0 | -0.010 | -0.002 | 40.420 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 250 | THR | 0 | -0.024 | -0.041 | 42.258 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 251 | ALA | 0 | 0.019 | 0.016 | 41.253 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 252 | ARG | 1 | 0.843 | 0.902 | 43.386 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 253 | TYR | 0 | 0.004 | 0.016 | 46.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 254 | LEU | 0 | 0.018 | -0.005 | 44.292 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 255 | SER | 0 | -0.064 | -0.040 | 46.278 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 256 | THR | 0 | -0.065 | -0.039 | 48.189 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 257 | SER | 0 | -0.028 | 0.010 | 50.529 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 258 | ASP | -1 | -0.892 | -0.962 | 52.399 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 259 | TYR | 0 | -0.038 | -0.037 | 49.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 260 | LYS | 1 | 0.957 | 1.005 | 47.262 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 261 | GLY | 0 | -0.015 | -0.005 | 46.034 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 262 | LYS | 1 | 0.856 | 0.932 | 46.712 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 263 | VAL | 0 | -0.003 | 0.013 | 45.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 264 | PHE | 0 | -0.023 | 0.000 | 41.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 265 | LEU | 0 | -0.020 | -0.005 | 39.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 266 | THR | 0 | -0.002 | -0.017 | 34.936 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 267 | GLY | 0 | 0.019 | 0.003 | 34.225 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 268 | LEU | 0 | -0.028 | -0.015 | 28.847 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 269 | GLY | 0 | 0.038 | 0.013 | 31.807 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 270 | LEU | 0 | 0.005 | 0.001 | 30.674 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 271 | PRO | 0 | 0.044 | 0.014 | 29.560 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 272 | ASN | 0 | -0.037 | -0.030 | 32.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 273 | GLU | -1 | -0.934 | -0.961 | 35.318 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 274 | MET | 0 | -0.004 | 0.007 | 35.064 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 275 | ARG | 1 | 0.893 | 0.963 | 33.145 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 276 | SER | 0 | 0.012 | 0.001 | 37.676 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 277 | PHE | 0 | 0.033 | 0.019 | 40.275 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 278 | VAL | 0 | -0.012 | -0.005 | 35.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 279 | LYS | 1 | 0.842 | 0.934 | 37.171 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 280 | ASP | -1 | -0.976 | -0.976 | 41.409 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 281 | GLY | 0 | -0.012 | -0.008 | 42.793 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 282 | THR | 0 | -0.087 | -0.040 | 43.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 283 | VAL | 0 | 0.000 | 0.005 | 37.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 284 | LYS | 1 | 0.957 | 0.983 | 38.297 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 285 | GLU | -1 | -0.823 | -0.936 | 31.453 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 286 | PHE | 0 | -0.022 | 0.009 | 31.450 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 287 | ALA | 0 | 0.028 | 0.014 | 27.832 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 288 | LEU | 0 | -0.011 | -0.011 | 27.079 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 289 | TRP | 0 | 0.043 | 0.010 | 22.120 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | ASP | -1 | -0.830 | -0.921 | 20.670 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 291 | PRO | 0 | 0.001 | -0.002 | 20.669 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 292 | ALA | 0 | 0.028 | 0.020 | 20.502 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 293 | GLN | 0 | 0.002 | -0.013 | 16.539 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 294 | LEU | 0 | -0.010 | 0.002 | 15.552 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 295 | GLY | 0 | 0.022 | 0.005 | 16.238 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 296 | TYR | 0 | -0.112 | -0.054 | 11.583 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 297 | VAL | 0 | 0.018 | -0.008 | 10.664 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 298 | ALA | 0 | 0.007 | 0.010 | 11.347 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 299 | ALA | 0 | 0.025 | 0.013 | 13.426 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 300 | TYR | 0 | -0.015 | -0.014 | 7.870 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 301 | ALA | 0 | -0.035 | -0.013 | 8.695 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 302 | GLY | 0 | 0.017 | -0.003 | 10.064 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 303 | ALA | 0 | 0.021 | 0.010 | 10.013 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 304 | ALA | 0 | -0.017 | 0.005 | 6.128 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 305 | LEU | 0 | -0.044 | -0.027 | 7.962 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 306 | ASP | -1 | -0.882 | -0.942 | 10.425 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 307 | SER | 0 | -0.021 | 0.001 | 8.263 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 308 | GLY | 0 | -0.020 | -0.002 | 9.571 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 309 | ALA | 0 | -0.094 | -0.034 | 4.118 | 0.074 | 0.298 | 0.000 | -0.094 | -0.130 | 0.000 |
270 | A | 310 | ILE | 0 | -0.030 | -0.013 | 4.191 | -0.957 | -0.860 | -0.001 | -0.029 | -0.067 | 0.000 |
271 | A | 311 | LYS | 1 | 0.936 | 0.959 | 6.837 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 312 | GLY | 0 | -0.004 | 0.003 | 9.320 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 313 | GLU | -1 | -1.024 | -1.017 | 10.078 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 314 | VAL | 0 | -0.042 | -0.032 | 10.084 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 315 | GLY | 0 | -0.020 | -0.012 | 10.146 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 316 | GLU | -1 | -0.810 | -0.889 | 5.853 | -1.622 | -1.622 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 317 | LYS | 1 | 0.906 | 0.947 | 3.546 | 3.097 | 3.584 | 0.014 | -0.178 | -0.323 | 0.000 |
278 | A | 318 | PHE | 0 | 0.055 | 0.032 | 2.162 | -7.971 | -7.131 | 3.591 | -2.171 | -2.261 | -0.025 |
279 | A | 319 | THR | 0 | 0.000 | -0.017 | 2.578 | -1.104 | 1.086 | 1.406 | -1.502 | -2.094 | -0.011 |
280 | A | 320 | ALA | 0 | 0.005 | 0.003 | 4.049 | 0.453 | 0.460 | 0.002 | -0.037 | 0.027 | 0.000 |
281 | A | 321 | GLY | 0 | 0.078 | 0.034 | 7.628 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 322 | ASN | 0 | -0.032 | -0.027 | 9.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 323 | LEU | 0 | -0.043 | -0.005 | 11.026 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 324 | GLY | 0 | 0.013 | 0.029 | 8.225 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 325 | GLU | -1 | -0.925 | -0.978 | 2.312 | -11.925 | -9.522 | 1.461 | -1.690 | -2.173 | -0.023 |
286 | A | 326 | ARG | 1 | 0.806 | 0.900 | 6.136 | 2.088 | 2.088 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 327 | THR | 0 | -0.011 | -0.018 | 6.440 | -1.048 | -1.048 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 328 | ILE | 0 | -0.027 | 0.016 | 7.254 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 329 | GLY | 0 | 0.057 | 0.029 | 10.173 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 330 | GLU | -1 | -0.897 | -0.964 | 13.620 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 331 | ASN | 0 | -0.020 | -0.026 | 16.870 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 332 | LYS | 1 | 0.937 | 0.980 | 13.940 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 333 | THR | 0 | 0.007 | 0.022 | 14.795 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 334 | VAL | 0 | 0.004 | 0.005 | 10.492 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 335 | VAL | 0 | -0.001 | 0.010 | 13.101 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 336 | VAL | 0 | -0.022 | -0.011 | 13.955 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 337 | GLY | 0 | 0.000 | -0.006 | 14.707 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 338 | ASP | -1 | -0.888 | -0.937 | 17.097 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 339 | PRO | 0 | -0.032 | -0.028 | 20.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 340 | VAL | 0 | -0.017 | 0.007 | 22.156 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 341 | ARG | 1 | 0.912 | 0.957 | 24.471 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 342 | PHE | 0 | -0.048 | -0.020 | 26.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 343 | ASN | 0 | 0.069 | 0.019 | 30.360 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 344 | ALA | 0 | 0.016 | -0.016 | 33.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 345 | ASP | -1 | -0.916 | -0.944 | 32.150 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 346 | ASN | 0 | -0.063 | -0.050 | 27.228 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 347 | ILE | 0 | 0.026 | 0.029 | 30.042 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 348 | ASP | -1 | -0.909 | -0.980 | 32.303 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 349 | LYS | 1 | 0.878 | 0.949 | 27.832 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 350 | TYR | 0 | -0.025 | 0.002 | 23.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 351 | ASP | -1 | -0.920 | -0.966 | 28.718 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 352 | PHE | 0 | 0.050 | 0.024 | 25.867 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |