![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N23QQ
Calculation Name: 1WLY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1WLY
Chain ID: A
UniProt ID: Q59I44
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 | 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 | 322 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4576829.934976 |
---|---|
FMO2-HF: Nuclear repulsion | 4454373.558796 |
FMO2-HF: Total energy | -122456.37618 |
FMO2-MP2: Total energy | -122810.890112 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039367/ligand_interaction/ligand_F039367.png)
Ligand Interaction
![ligand interaction](./Kdata/F039367/ligand_interaction/ligand_interaction_F039367.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:2:VAL)
Summations of interaction energy for
fragment #1(A:2:VAL)
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. |
-15.619 | -4.897 | 9.212 | -6.395 | -13.54 | -0.039 |
Interaction energy analysis for fragmet #1(A:2:VAL)
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 | 4 | ALA | 0 | -0.016 | -0.021 | 3.255 | -1.587 | 0.524 | 0.071 | -1.083 | -1.099 | 0.001 |
4 | A | 5 | ALA | 0 | -0.024 | -0.001 | 5.414 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | VAL | 0 | -0.006 | 0.004 | 7.805 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ILE | 0 | -0.044 | -0.022 | 10.183 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | HIS | 0 | 0.014 | -0.023 | 12.208 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LYS | 1 | 0.888 | 0.949 | 15.528 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LYS | 1 | 0.904 | 0.952 | 18.877 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.049 | 0.024 | 20.054 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.019 | 0.022 | 21.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | PRO | 0 | 0.004 | -0.011 | 19.298 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ASP | -1 | -0.819 | -0.901 | 18.068 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ASN | 0 | -0.021 | -0.011 | 18.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | PHE | 0 | -0.022 | -0.018 | 12.494 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | VAL | 0 | 0.000 | 0.012 | 11.989 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | TRP | 0 | -0.022 | -0.007 | 6.761 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLU | -1 | -0.814 | -0.911 | 8.073 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.763 | -0.871 | 2.347 | -9.093 | -6.421 | 1.014 | -1.563 | -2.124 | -0.015 |
20 | A | 21 | VAL | 0 | -0.040 | -0.022 | 2.728 | -0.204 | 0.940 | 0.297 | -0.422 | -1.019 | 0.000 |
21 | A | 22 | LYS | 1 | 0.809 | 0.873 | 2.596 | -0.853 | 0.427 | 0.756 | -0.791 | -1.245 | -0.010 |
22 | A | 23 | VAL | 0 | 0.000 | 0.008 | 2.428 | -0.280 | 0.570 | 1.033 | -0.395 | -1.488 | -0.001 |
23 | A | 24 | GLY | 0 | 0.008 | -0.001 | 4.813 | -0.027 | 0.072 | -0.001 | -0.004 | -0.094 | 0.000 |
24 | A | 25 | SER | 0 | -0.010 | -0.023 | 7.320 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | PRO | 0 | -0.060 | -0.014 | 9.778 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLY | 0 | 0.045 | 0.021 | 11.730 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | PRO | 0 | 0.016 | -0.021 | 15.078 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.014 | 0.025 | 18.037 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLN | 0 | -0.077 | -0.036 | 13.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | VAL | 0 | 0.041 | 0.009 | 11.707 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ARG | 1 | 0.798 | 0.870 | 4.582 | 0.674 | 0.754 | -0.001 | -0.004 | -0.074 | 0.000 |
32 | A | 33 | LEU | 0 | -0.037 | -0.014 | 7.555 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ARG | 1 | 0.903 | 0.944 | 5.767 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ASN | 0 | -0.046 | -0.047 | 6.234 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | THR | 0 | -0.063 | -0.045 | 8.130 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ALA | 0 | -0.034 | -0.022 | 10.945 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ILE | 0 | -0.004 | 0.003 | 8.387 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLY | 0 | 0.019 | 0.012 | 12.940 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | VAL | 0 | -0.053 | -0.031 | 15.726 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASN | 0 | -0.031 | -0.046 | 17.495 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | PHE | 0 | 0.070 | 0.014 | 19.885 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | LEU | 0 | 0.029 | 0.025 | 20.845 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ASP | -1 | -0.738 | -0.852 | 16.397 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | THR | 0 | -0.074 | -0.052 | 18.116 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | TYR | 0 | 0.044 | 0.027 | 20.546 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | HIS | 0 | 0.012 | 0.022 | 17.116 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ARG | 1 | 0.825 | 0.911 | 16.330 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | -0.043 | -0.030 | 18.131 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | PRO | 0 | -0.075 | -0.029 | 16.054 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | PRO | 0 | 0.078 | 0.032 | 11.996 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | ILE | 0 | -0.061 | -0.025 | 12.322 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | VAL | 0 | 0.036 | 0.022 | 7.138 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | VAL | 0 | -0.009 | -0.002 | 10.413 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | GLY | 0 | 0.070 | 0.024 | 11.382 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | PHE | 0 | -0.016 | -0.027 | 13.004 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | GLU | -1 | -0.768 | -0.843 | 14.876 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | ALA | 0 | -0.025 | -0.014 | 11.792 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | ALA | 0 | 0.060 | 0.038 | 13.478 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | ALA | 0 | 0.014 | 0.004 | 10.278 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | VAL | 0 | -0.008 | 0.004 | 10.514 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | VAL | 0 | 0.017 | 0.012 | 10.469 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | GLU | -1 | -0.830 | -0.902 | 7.108 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | GLU | -1 | -0.808 | -0.881 | 8.910 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | VAL | 0 | 0.009 | -0.001 | 11.319 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLY | 0 | 0.052 | 0.043 | 14.388 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | PRO | 0 | -0.027 | -0.032 | 15.538 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | GLY | 0 | 0.024 | 0.006 | 19.142 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | VAL | 0 | -0.060 | -0.014 | 16.924 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | THR | 0 | 0.029 | 0.013 | 19.815 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | ASP | -1 | -0.921 | -0.950 | 21.275 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | PHE | 0 | -0.037 | -0.024 | 17.266 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | THR | 0 | -0.014 | -0.012 | 18.154 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | VAL | 0 | 0.015 | -0.001 | 13.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | GLY | 0 | 0.011 | 0.007 | 14.022 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | GLU | -1 | -0.855 | -0.900 | 15.222 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ARG | 1 | 0.828 | 0.897 | 15.260 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | VAL | 0 | -0.014 | -0.008 | 13.758 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | CYS | 0 | -0.041 | -0.038 | 14.994 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | THR | 0 | -0.020 | -0.001 | 12.936 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | CYS | 0 | -0.005 | -0.008 | 15.898 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | LEU | 0 | 0.031 | 0.018 | 17.302 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | PRO | 0 | -0.006 | 0.013 | 16.437 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | PRO | 0 | 0.064 | 0.034 | 13.206 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | LEU | 0 | -0.015 | -0.012 | 13.458 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | GLY | 0 | 0.051 | 0.030 | 9.495 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ALA | 0 | -0.035 | -0.006 | 7.979 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | TYR | 0 | -0.038 | -0.030 | 8.877 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | SER | 0 | 0.029 | -0.021 | 3.743 | -0.240 | -0.095 | 0.002 | -0.042 | -0.106 | 0.000 |
89 | A | 100 | GLN | 0 | -0.022 | -0.015 | 2.349 | 0.069 | 1.618 | 1.054 | -0.792 | -1.812 | -0.002 |
90 | A | 101 | GLU | -1 | -0.834 | -0.910 | 2.194 | -2.353 | -2.068 | 4.754 | -1.317 | -3.721 | -0.006 |
91 | A | 102 | ARG | 1 | 0.851 | 0.939 | 3.045 | -0.695 | -0.233 | 0.234 | 0.018 | -0.714 | -0.006 |
92 | A | 103 | LEU | 0 | 0.027 | 0.022 | 5.298 | 0.063 | 0.108 | -0.001 | 0.000 | -0.044 | 0.000 |
93 | A | 104 | TYR | 0 | -0.072 | -0.061 | 8.450 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | PRO | 0 | 0.074 | 0.030 | 11.746 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | ALA | 0 | 0.012 | -0.001 | 15.502 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | GLU | -1 | -0.878 | -0.936 | 17.101 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | LYS | 1 | 0.792 | 0.891 | 17.534 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | LEU | 0 | -0.048 | 0.013 | 13.836 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | ILE | 0 | 0.037 | 0.012 | 17.717 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | LYS | 1 | 0.879 | 0.918 | 18.649 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | VAL | 0 | 0.000 | 0.001 | 18.027 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | PRO | 0 | -0.038 | 0.005 | 20.857 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | LYS | 1 | 0.954 | 0.943 | 22.323 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ASP | -1 | -0.809 | -0.895 | 24.204 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | LEU | 0 | -0.040 | -0.015 | 22.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | ASP | -1 | -0.948 | -0.962 | 24.047 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | LEU | 0 | 0.019 | 0.011 | 22.292 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ASP | -1 | -0.734 | -0.838 | 19.710 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | ASP | -1 | -0.794 | -0.918 | 14.794 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | VAL | 0 | -0.009 | 0.000 | 16.472 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | HIS | 0 | -0.046 | -0.053 | 17.933 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | LEU | 0 | 0.005 | 0.030 | 17.662 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | ALA | 0 | 0.017 | 0.000 | 15.430 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLY | 0 | -0.010 | -0.010 | 17.360 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | LEU | 0 | 0.039 | 0.043 | 20.262 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | MET | 0 | 0.014 | 0.037 | 18.286 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | LEU | 0 | 0.000 | -0.004 | 20.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | LYS | 1 | 0.810 | 0.898 | 21.253 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLY | 0 | 0.057 | 0.015 | 24.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | MET | 0 | 0.014 | 0.004 | 23.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | THR | 0 | -0.050 | -0.042 | 25.856 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | ALA | 0 | 0.023 | 0.000 | 28.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | GLN | 0 | -0.050 | -0.013 | 29.343 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | TYR | 0 | 0.094 | 0.056 | 27.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | LEU | 0 | -0.031 | -0.005 | 31.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | LEU | 0 | -0.007 | 0.009 | 34.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | HIS | 1 | 0.830 | 0.917 | 33.730 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | GLN | 0 | -0.031 | -0.013 | 33.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | THR | 0 | -0.053 | -0.033 | 34.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | HIS | 0 | -0.022 | -0.021 | 36.851 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | LYS | 1 | 0.864 | 0.937 | 38.290 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | VAL | 0 | 0.000 | 0.007 | 39.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | LYS | 1 | 0.804 | 0.889 | 41.401 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | PRO | 0 | -0.001 | -0.016 | 44.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | GLY | 0 | -0.007 | 0.014 | 46.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ASP | -1 | -0.804 | -0.858 | 44.594 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | TYR | 0 | 0.014 | -0.007 | 46.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | VAL | 0 | -0.027 | -0.016 | 40.405 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | LEU | 0 | 0.007 | 0.012 | 42.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | ILE | 0 | -0.011 | -0.011 | 36.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | HIS | 0 | 0.059 | 0.027 | 37.996 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | ALA | 0 | -0.021 | -0.007 | 35.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | ALA | 0 | -0.002 | 0.013 | 35.366 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | ALA | 0 | 0.020 | 0.016 | 36.217 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | GLY | 0 | -0.001 | -0.004 | 32.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | GLY | 0 | 0.015 | 0.004 | 28.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | MET | 0 | 0.013 | 0.012 | 28.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | GLY | 0 | 0.014 | 0.022 | 30.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | HIS | 0 | -0.023 | -0.039 | 30.533 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | ILE | 0 | -0.025 | 0.002 | 27.903 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | MET | 0 | -0.005 | -0.011 | 31.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | VAL | 0 | -0.001 | 0.002 | 34.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | PRO | 0 | 0.017 | 0.027 | 34.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | TRP | 0 | 0.036 | 0.006 | 30.299 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | ALA | 0 | 0.024 | 0.004 | 35.990 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | ARG | 1 | 0.890 | 0.940 | 38.875 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | HIS | 0 | -0.014 | -0.002 | 38.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | LEU | 0 | -0.069 | -0.031 | 36.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | GLY | 0 | 0.025 | 0.005 | 40.827 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ALA | 0 | -0.001 | 0.009 | 42.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | THR | 0 | -0.030 | -0.019 | 44.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | VAL | 0 | -0.023 | -0.018 | 40.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | ILE | 0 | 0.018 | 0.007 | 43.793 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | GLY | 0 | 0.022 | 0.001 | 41.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | THR | 0 | -0.037 | -0.027 | 40.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | VAL | 0 | -0.053 | -0.038 | 39.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | SER | 0 | 0.070 | 0.031 | 40.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | THR | 0 | 0.017 | 0.004 | 40.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | GLU | -1 | -0.768 | -0.877 | 43.084 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | GLU | -1 | -0.836 | -0.911 | 40.079 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | LYS | 1 | 0.873 | 0.941 | 36.686 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | ALA | 0 | 0.053 | 0.036 | 40.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | GLU | -1 | -0.743 | -0.844 | 42.844 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | THR | 0 | -0.051 | -0.029 | 36.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | ALA | 0 | 0.018 | -0.002 | 38.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | ARG | 1 | 0.880 | 0.909 | 39.973 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | LYS | 1 | 0.784 | 0.876 | 39.583 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | LEU | 0 | -0.018 | -0.002 | 34.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | GLY | 0 | -0.002 | 0.008 | 38.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | CYS | 0 | -0.065 | -0.021 | 40.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | HIS | 0 | -0.035 | -0.011 | 42.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | HIS | 0 | 0.035 | 0.021 | 45.863 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | THR | 0 | -0.030 | -0.023 | 43.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | ILE | 0 | 0.004 | 0.014 | 44.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | ASN | 0 | 0.033 | 0.021 | 44.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | TYR | 0 | 0.009 | -0.003 | 39.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | SER | 0 | -0.088 | -0.064 | 44.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | THR | 0 | -0.037 | -0.025 | 46.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | GLN | 0 | 0.046 | 0.026 | 48.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | ASP | -1 | -0.726 | -0.849 | 48.951 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | PHE | 0 | 0.000 | -0.021 | 44.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | ALA | 0 | -0.002 | -0.004 | 48.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | GLU | -1 | -0.931 | -0.961 | 50.182 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | VAL | 0 | 0.040 | 0.016 | 50.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | VAL | 0 | -0.013 | -0.008 | 47.423 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | ARG | 1 | 0.779 | 0.891 | 50.641 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | GLU | -1 | -0.904 | -0.946 | 54.119 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | ILE | 0 | -0.031 | -0.012 | 49.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 210 | THR | 0 | -0.047 | -0.024 | 50.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 211 | GLY | 0 | 0.039 | 0.030 | 53.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 212 | GLY | 0 | -0.024 | -0.022 | 56.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 213 | LYS | 1 | 0.834 | 0.918 | 54.629 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 214 | GLY | 0 | 0.051 | 0.025 | 51.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 215 | VAL | 0 | -0.034 | -0.036 | 45.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 216 | ASP | -1 | -0.835 | -0.934 | 46.063 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 217 | VAL | 0 | -0.017 | -0.003 | 40.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 218 | VAL | 0 | 0.012 | 0.010 | 41.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 219 | TYR | 0 | -0.003 | -0.025 | 36.273 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 220 | ASP | -1 | -0.772 | -0.859 | 37.729 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 221 | SER | 0 | 0.016 | 0.004 | 32.832 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 222 | ILE | 0 | 0.006 | 0.014 | 33.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 223 | GLY | 0 | 0.040 | 0.031 | 36.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 224 | LYS | 1 | 0.852 | 0.914 | 38.280 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 225 | ASP | -1 | -0.843 | -0.903 | 40.389 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 226 | THR | 0 | -0.044 | -0.041 | 40.265 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 227 | LEU | 0 | 0.025 | 0.011 | 40.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 228 | GLN | 0 | 0.056 | 0.011 | 42.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 229 | LYS | 1 | 0.921 | 0.956 | 46.320 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 230 | SER | 0 | -0.037 | -0.050 | 41.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 231 | LEU | 0 | -0.006 | 0.002 | 44.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 232 | ASP | -1 | -0.812 | -0.892 | 47.108 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 233 | CYS | 0 | -0.070 | -0.013 | 46.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 234 | LEU | 0 | -0.060 | 0.001 | 44.901 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 235 | ARG | 1 | 0.895 | 0.982 | 48.971 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 236 | PRO | 0 | 0.040 | -0.004 | 50.626 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 237 | ARG | 1 | 0.878 | 0.947 | 49.794 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 238 | GLY | 0 | 0.040 | 0.037 | 47.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 239 | MET | 0 | -0.026 | -0.005 | 41.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 240 | CYS | 0 | -0.006 | -0.002 | 41.950 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 241 | ALA | 0 | 0.043 | 0.011 | 36.498 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 242 | ALA | 0 | 0.034 | 0.016 | 36.984 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 243 | TYR | 0 | 0.015 | -0.005 | 30.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 244 | GLY | 0 | -0.046 | -0.030 | 31.207 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 245 | HIS | 0 | 0.028 | 0.010 | 30.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 246 | ALA | 0 | -0.012 | -0.008 | 32.351 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 247 | SER | 0 | -0.051 | -0.022 | 33.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 248 | GLY | 0 | 0.014 | 0.004 | 35.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 249 | VAL | 0 | -0.039 | -0.031 | 34.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 250 | ALA | 0 | 0.003 | 0.001 | 37.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 251 | ASP | -1 | -0.898 | -0.940 | 40.652 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 252 | PRO | 0 | -0.061 | -0.025 | 43.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 253 | ILE | 0 | 0.001 | 0.001 | 44.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 254 | ARG | 1 | 0.822 | 0.888 | 46.484 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 255 | VAL | 0 | 0.011 | -0.003 | 48.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 256 | VAL | 0 | 0.021 | 0.014 | 49.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 257 | GLU | -1 | -0.815 | -0.916 | 53.456 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 258 | ASP | -1 | -0.759 | -0.863 | 48.784 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 259 | LEU | 0 | 0.009 | 0.008 | 45.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 260 | GLY | 0 | 0.035 | 0.023 | 50.071 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 261 | VAL | 0 | -0.005 | -0.008 | 53.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 262 | ARG | 1 | 0.749 | 0.865 | 49.221 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 263 | GLY | 0 | -0.002 | 0.008 | 53.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 264 | SER | 0 | -0.086 | -0.059 | 52.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 265 | LEU | 0 | -0.038 | -0.003 | 47.631 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 266 | PHE | 0 | -0.013 | -0.005 | 43.999 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 267 | ILE | 0 | 0.015 | -0.003 | 40.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 268 | THR | 0 | -0.017 | -0.004 | 37.121 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 269 | ARG | 1 | 0.841 | 0.923 | 30.870 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 270 | PRO | 0 | -0.011 | 0.011 | 32.249 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 271 | ALA | 0 | 0.020 | -0.013 | 27.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 272 | LEU | 0 | 0.032 | 0.009 | 22.942 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 273 | TRP | 0 | 0.026 | 0.006 | 19.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 274 | HIS | 0 | -0.014 | -0.016 | 25.311 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 275 | TYR | 0 | -0.003 | 0.015 | 27.927 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 276 | MET | 0 | -0.012 | 0.000 | 20.974 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 277 | SER | 0 | -0.008 | -0.023 | 24.560 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 278 | ASN | 0 | -0.036 | -0.028 | 26.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 279 | ARG | 1 | 0.831 | 0.881 | 20.703 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 280 | SER | 0 | 0.034 | 0.028 | 26.128 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 281 | GLU | -1 | -0.799 | -0.870 | 28.034 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 282 | ILE | 0 | -0.009 | 0.012 | 22.234 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 283 | ASP | -1 | -0.813 | -0.886 | 24.308 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 284 | GLU | -1 | -0.894 | -0.932 | 26.652 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 285 | GLY | 0 | 0.027 | 0.005 | 28.234 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 286 | SER | 0 | -0.017 | -0.046 | 23.919 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 287 | LYS | 1 | 0.884 | 0.937 | 25.785 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 288 | CYS | 0 | -0.072 | -0.016 | 28.256 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 289 | LEU | 0 | 0.024 | 0.012 | 24.587 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 290 | PHE | 0 | -0.003 | -0.025 | 21.337 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 291 | ASP | -1 | -0.771 | -0.876 | 27.307 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 292 | ALA | 0 | -0.011 | -0.001 | 30.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 293 | VAL | 0 | -0.037 | -0.021 | 26.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 294 | LYS | 1 | 0.783 | 0.891 | 28.198 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 295 | ALA | 0 | -0.049 | -0.015 | 31.069 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 296 | GLY | 0 | 0.006 | 0.008 | 32.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 297 | VAL | 0 | -0.072 | -0.025 | 33.937 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 298 | LEU | 0 | -0.032 | -0.020 | 29.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 299 | HIS | 0 | 0.062 | 0.030 | 26.972 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 300 | SER | 0 | -0.065 | -0.040 | 22.657 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 301 | SER | 0 | 0.012 | 0.003 | 25.763 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 302 | VAL | 0 | 0.004 | 0.005 | 21.034 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 303 | ALA | 0 | -0.047 | -0.009 | 23.954 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 304 | LYS | 1 | 0.867 | 0.934 | 21.693 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 305 | THR | 0 | 0.047 | 0.033 | 17.975 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 306 | PHE | 0 | 0.008 | -0.001 | 16.765 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 307 | PRO | 0 | 0.051 | 0.026 | 13.159 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 308 | LEU | 0 | -0.044 | 0.018 | 6.940 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 309 | ARG | 1 | 0.911 | 0.928 | 10.986 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 310 | GLU | -1 | -0.876 | -0.918 | 11.977 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 311 | ALA | 0 | 0.027 | 0.010 | 12.806 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 312 | ALA | 0 | 0.007 | 0.009 | 14.866 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 313 | ALA | 0 | 0.021 | 0.000 | 17.771 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 314 | ALA | 0 | 0.011 | 0.008 | 17.231 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 315 | HIS | 0 | 0.001 | -0.012 | 16.511 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 316 | LYS | 1 | 0.820 | 0.897 | 20.265 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 317 | TYR | 0 | 0.034 | 0.011 | 22.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 318 | MET | 0 | -0.051 | -0.018 | 20.393 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 319 | GLY | 0 | -0.013 | -0.002 | 24.064 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 320 | GLY | 0 | -0.004 | 0.008 | 26.672 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 321 | ARG | 1 | 0.774 | 0.898 | 25.290 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 322 | GLN | 0 | 0.038 | 0.009 | 29.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 323 | THR | 0 | -0.014 | 0.003 | 27.740 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 324 | ILE | 0 | 0.018 | 0.002 | 28.931 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 325 | GLY | 0 | 0.022 | 0.025 | 26.649 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 326 | SER | 0 | -0.021 | -0.039 | 21.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 327 | ILE | 0 | -0.003 | 0.005 | 18.819 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 328 | VAL | 0 | -0.001 | 0.007 | 15.565 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 329 | LEU | 0 | -0.032 | -0.017 | 12.286 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 330 | LEU | 0 | 0.041 | 0.010 | 12.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 331 | PRO | 0 | 0.032 | 0.007 | 6.904 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 332 | GLN | 0 | 0.092 | 0.049 | 4.841 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 333 | ALA | 0 | -0.049 | -0.003 | 8.994 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |