![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 72R7K
Calculation Name: 3LHX-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3LHX
Chain ID: A
UniProt ID: A0A0H2
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 | 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 | 307 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4552818.691063 |
---|---|
FMO2-HF: Nuclear repulsion | 4434109.673357 |
FMO2-HF: Total energy | -118709.017706 |
FMO2-MP2: Total energy | -119054.913599 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031274/ligand_interaction/ligand_F031274.png)
Ligand Interaction
![ligand interaction](./Kdata/F031274/ligand_interaction/ligand_interaction_F031274.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:75:SER)
Summations of interaction energy for
fragment #1(A:75: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. |
-16.868 | -7.313 | 6.396 | -6.818 | -9.132 | -0.049 |
Interaction energy analysis for fragmet #1(A:75: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 | 77 | LYS | 1 | 0.867 | 0.935 | 3.092 | -1.699 | 0.393 | 0.161 | -1.174 | -1.080 | -0.001 |
4 | A | 78 | ILE | 0 | -0.037 | -0.023 | 5.450 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 79 | ALA | 0 | 0.005 | 0.021 | 8.780 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 80 | VAL | 0 | -0.044 | -0.027 | 11.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 81 | ILE | 0 | 0.041 | 0.027 | 14.666 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 82 | GLY | 0 | 0.045 | 0.030 | 18.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 83 | GLU | -1 | -0.807 | -0.871 | 21.357 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 84 | CYS | 0 | -0.030 | -0.001 | 21.527 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 85 | MET | 0 | -0.080 | -0.009 | 23.617 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 86 | ILE | 0 | 0.034 | 0.000 | 26.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 87 | GLU | -1 | -0.821 | -0.887 | 28.878 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 88 | LEU | 0 | -0.019 | -0.015 | 30.519 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 89 | SER | 0 | 0.012 | -0.004 | 32.344 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 90 | GLU | -1 | -0.896 | -0.922 | 35.270 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 91 | LYS | 1 | 0.791 | 0.888 | 36.064 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 92 | GLY | 0 | 0.127 | 0.074 | 40.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 93 | ALA | 0 | -0.057 | -0.033 | 43.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 94 | ASP | -1 | -0.814 | -0.872 | 37.970 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 95 | VAL | 0 | 0.061 | 0.037 | 37.591 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 96 | LYS | 1 | 0.780 | 0.859 | 33.217 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 97 | ARG | 1 | 0.914 | 0.949 | 29.711 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 98 | GLY | 0 | 0.014 | 0.011 | 28.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 99 | PHE | 0 | -0.013 | -0.022 | 21.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 100 | GLY | 0 | 0.049 | 0.036 | 24.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 101 | GLY | 0 | 0.032 | 0.004 | 23.395 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 102 | ASP | -1 | -0.786 | -0.828 | 21.687 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 103 | THR | 0 | 0.040 | 0.011 | 18.476 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 104 | LEU | 0 | -0.007 | 0.028 | 17.050 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 105 | ASN | 0 | 0.006 | -0.028 | 17.434 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 106 | THR | 0 | -0.042 | -0.036 | 15.259 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 107 | SER | 0 | -0.004 | -0.019 | 13.420 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 108 | VAL | 0 | 0.019 | 0.007 | 13.005 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 109 | TYR | 0 | -0.020 | -0.036 | 14.637 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 110 | ILE | 0 | -0.010 | 0.012 | 9.694 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 111 | ALA | 0 | 0.010 | 0.003 | 9.870 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 112 | ARG | 1 | 0.731 | 0.825 | 10.953 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 113 | GLN | 0 | -0.068 | -0.038 | 12.055 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 114 | VAL | 0 | -0.021 | -0.002 | 7.117 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 115 | ASP | -1 | -0.832 | -0.912 | 6.689 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 116 | PRO | 0 | 0.011 | -0.003 | 4.866 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 117 | ALA | 0 | -0.021 | -0.009 | 2.564 | -2.065 | -0.586 | 1.273 | -1.092 | -1.660 | -0.010 |
44 | A | 118 | ALA | 0 | -0.015 | -0.003 | 2.504 | -4.644 | -2.106 | 3.300 | -2.378 | -3.459 | -0.029 |
45 | A | 119 | LEU | 0 | -0.052 | -0.038 | 2.866 | -3.837 | -1.959 | 0.795 | -1.369 | -1.303 | -0.012 |
46 | A | 120 | THR | 0 | 0.029 | 0.029 | 2.568 | -0.431 | 1.138 | 0.868 | -0.798 | -1.639 | 0.003 |
47 | A | 121 | VAL | 0 | -0.006 | -0.014 | 4.450 | -0.547 | -0.548 | -0.001 | -0.007 | 0.009 | 0.000 |
48 | A | 122 | HIS | 0 | 0.002 | 0.001 | 5.519 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 123 | TYR | 0 | 0.014 | -0.004 | 10.689 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 124 | VAL | 0 | -0.024 | 0.003 | 13.984 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 125 | THR | 0 | 0.014 | -0.028 | 16.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 126 | ALA | 0 | -0.002 | -0.011 | 20.220 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 127 | LEU | 0 | -0.026 | -0.009 | 21.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 128 | GLY | 0 | 0.100 | 0.051 | 25.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 129 | THR | 0 | -0.010 | -0.025 | 26.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 130 | ASP | -1 | -0.755 | -0.839 | 28.318 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 131 | SER | 0 | 0.068 | 0.022 | 27.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 132 | PHE | 0 | -0.029 | -0.007 | 28.108 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 133 | SER | 0 | 0.013 | -0.045 | 24.962 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 134 | GLN | 0 | -0.037 | -0.019 | 21.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 135 | GLN | 0 | -0.001 | -0.006 | 23.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 136 | MET | 0 | -0.033 | 0.000 | 22.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 137 | LEU | 0 | 0.020 | 0.012 | 18.656 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 138 | ASP | -1 | -0.805 | -0.884 | 18.478 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 139 | ALA | 0 | -0.032 | -0.007 | 19.524 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 140 | TRP | 0 | 0.011 | -0.018 | 16.321 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 141 | HIS | 1 | 0.846 | 0.902 | 14.881 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 142 | GLY | 0 | -0.016 | 0.001 | 15.074 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 143 | GLU | -1 | -0.805 | -0.855 | 15.320 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 144 | ASN | 0 | -0.062 | -0.033 | 10.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 145 | VAL | 0 | -0.031 | -0.001 | 10.137 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 146 | ASP | -1 | -0.800 | -0.883 | 9.151 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 147 | THR | 0 | 0.007 | -0.014 | 11.287 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 148 | SER | 0 | -0.063 | -0.040 | 11.010 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 149 | LEU | 0 | 0.013 | 0.009 | 11.447 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 150 | THR | 0 | -0.053 | -0.029 | 14.980 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 151 | GLN | 0 | -0.040 | -0.007 | 17.876 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 152 | ARG | 1 | 0.795 | 0.875 | 21.183 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 153 | MET | 0 | -0.046 | -0.026 | 24.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 154 | GLU | -1 | -0.858 | -0.917 | 27.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 155 | ASN | 0 | -0.040 | -0.011 | 30.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 156 | ARG | 1 | 0.801 | 0.878 | 29.699 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 157 | LEU | 0 | 0.034 | 0.021 | 30.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 158 | PRO | 0 | 0.013 | 0.006 | 26.808 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 159 | GLY | 0 | 0.029 | 0.025 | 28.430 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 160 | LEU | 0 | -0.057 | -0.015 | 29.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 161 | TYR | 0 | -0.060 | -0.078 | 28.184 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 162 | TYR | 0 | -0.056 | -0.056 | 33.099 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 163 | ILE | 0 | -0.020 | -0.006 | 31.172 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 164 | GLU | -1 | -0.757 | -0.835 | 35.869 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 165 | THR | 0 | -0.098 | -0.056 | 37.560 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 166 | ASP | -1 | -0.782 | -0.846 | 40.026 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 167 | SER | 0 | -0.001 | -0.039 | 40.137 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 168 | THR | 0 | -0.081 | -0.065 | 36.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 169 | GLY | 0 | -0.038 | -0.016 | 38.198 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 170 | GLU | -1 | -0.937 | -0.961 | 39.947 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 171 | ARG | 1 | 0.858 | 0.923 | 33.121 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 172 | THR | 0 | 0.003 | 0.000 | 38.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 173 | PHE | 0 | -0.028 | -0.019 | 32.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 174 | TYR | 0 | -0.091 | -0.056 | 36.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 175 | TYR | 0 | 0.005 | -0.022 | 31.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 176 | TRP | 0 | -0.020 | -0.004 | 34.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 177 | ARG | 1 | 0.909 | 0.919 | 27.488 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 178 | ASN | 0 | -0.029 | -0.015 | 31.908 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 179 | GLU | -1 | -0.819 | -0.893 | 33.526 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 180 | ALA | 0 | 0.021 | 0.029 | 28.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 181 | ALA | 0 | 0.003 | -0.008 | 26.701 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 182 | ALA | 0 | 0.033 | 0.020 | 24.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 183 | LYS | 1 | 0.803 | 0.912 | 25.069 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 184 | PHE | 0 | -0.025 | -0.021 | 26.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 185 | TRP | 0 | 0.027 | 0.024 | 18.461 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 186 | LEU | 0 | 0.034 | 0.042 | 21.182 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 187 | ALA | 0 | -0.057 | -0.039 | 24.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 188 | SER | 0 | 0.007 | 0.002 | 23.830 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 189 | GLU | -1 | -0.919 | -0.969 | 25.858 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 190 | GLN | 0 | 0.011 | -0.007 | 21.155 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 191 | SER | 0 | -0.016 | -0.007 | 20.831 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 192 | ALA | 0 | 0.020 | 0.019 | 20.786 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 193 | ALA | 0 | 0.092 | 0.044 | 18.909 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 194 | ILE | 0 | -0.021 | -0.011 | 16.119 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 195 | CYS | 0 | -0.050 | -0.026 | 15.850 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 196 | GLU | -1 | -0.923 | -0.965 | 16.599 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 197 | GLU | -1 | -0.825 | -0.916 | 9.982 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 198 | LEU | 0 | 0.025 | 0.003 | 11.958 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 199 | ALA | 0 | -0.013 | -0.004 | 13.010 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 200 | ASN | 0 | -0.062 | -0.014 | 10.783 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 201 | PHE | 0 | -0.021 | -0.007 | 8.527 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 202 | ASP | -1 | -0.804 | -0.880 | 6.362 | -2.162 | -2.162 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 203 | TYR | 0 | -0.030 | -0.029 | 7.527 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 204 | LEU | 0 | 0.034 | 0.019 | 11.127 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 205 | TYR | 0 | 0.014 | 0.002 | 13.967 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 206 | LEU | 0 | -0.005 | -0.003 | 15.964 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 207 | SER | 0 | -0.017 | -0.046 | 19.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 208 | GLY | 0 | 0.064 | 0.026 | 22.763 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 209 | ILE | 0 | -0.055 | -0.027 | 25.249 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 210 | SER | 0 | -0.032 | -0.050 | 21.214 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 211 | LEU | 0 | -0.006 | 0.007 | 24.282 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 212 | ALA | 0 | -0.011 | 0.011 | 26.590 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 213 | ILE | 0 | -0.020 | -0.006 | 24.870 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 214 | LEU | 0 | 0.012 | 0.029 | 23.932 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 215 | SER | 0 | 0.044 | 0.024 | 28.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 216 | PRO | 0 | 0.061 | 0.009 | 30.120 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 217 | THR | 0 | 0.021 | 0.004 | 30.595 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 218 | SER | 0 | 0.002 | -0.004 | 26.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 219 | ARG | 1 | 0.785 | 0.881 | 25.892 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 220 | GLU | -1 | -0.759 | -0.863 | 26.225 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 221 | LYS | 1 | 0.855 | 0.931 | 24.410 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 222 | LEU | 0 | 0.004 | 0.008 | 20.178 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 223 | LEU | 0 | 0.011 | -0.007 | 21.769 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 224 | SER | 0 | -0.079 | -0.058 | 23.281 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 225 | LEU | 0 | 0.047 | 0.029 | 16.257 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 226 | LEU | 0 | -0.036 | -0.018 | 18.298 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 227 | ARG | 1 | 0.843 | 0.903 | 19.464 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 228 | GLU | -1 | -0.888 | -0.928 | 19.322 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 229 | CYS | 0 | -0.048 | -0.007 | 13.679 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 230 | ARG | 1 | 0.841 | 0.906 | 16.032 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 231 | ALA | 0 | -0.040 | -0.010 | 18.277 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 232 | LYS | 1 | 0.823 | 0.906 | 14.732 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 233 | GLY | 0 | -0.040 | -0.007 | 14.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 234 | GLY | 0 | 0.009 | 0.014 | 12.768 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 235 | LYS | 1 | 0.859 | 0.921 | 13.328 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 236 | VAL | 0 | 0.026 | 0.018 | 14.553 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 237 | ILE | 0 | -0.024 | -0.015 | 13.589 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 238 | PHE | 0 | 0.030 | 0.015 | 17.798 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 239 | ASP | -1 | -0.766 | -0.861 | 20.907 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 240 | ASN | 0 | 0.010 | -0.015 | 22.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 241 | ASN | 0 | -0.013 | -0.003 | 24.621 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 242 | TYR | 0 | -0.002 | 0.022 | 26.959 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 243 | ARG | 1 | 0.877 | 0.923 | 28.172 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 244 | PRO | 0 | 0.060 | 0.026 | 32.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 245 | ARG | 1 | 0.909 | 0.947 | 35.620 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 246 | LEU | 0 | -0.049 | -0.016 | 30.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 247 | TRP | 0 | -0.002 | 0.013 | 29.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 248 | ALA | 0 | -0.018 | -0.003 | 35.482 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 249 | SER | 0 | -0.059 | -0.066 | 37.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 250 | LYS | 1 | 0.892 | 0.950 | 37.300 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 251 | GLU | -1 | -0.825 | -0.895 | 36.957 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 252 | GLU | -1 | -0.790 | -0.875 | 34.542 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 253 | THR | 0 | 0.002 | -0.009 | 31.998 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 254 | GLN | 0 | -0.042 | -0.024 | 32.510 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 255 | GLN | 0 | 0.002 | 0.008 | 33.481 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 256 | VAL | 0 | 0.012 | 0.009 | 28.852 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 257 | TYR | 0 | -0.038 | -0.048 | 28.630 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 258 | GLN | 0 | -0.086 | -0.040 | 28.768 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 259 | GLN | 0 | 0.000 | -0.008 | 28.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 260 | MET | 0 | 0.010 | 0.017 | 20.884 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 261 | LEU | 0 | -0.055 | -0.014 | 24.591 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 262 | GLU | -1 | -0.816 | -0.900 | 25.767 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 263 | CYS | 0 | -0.125 | -0.055 | 22.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 264 | THR | 0 | -0.020 | -0.037 | 20.717 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 265 | ASP | -1 | -0.831 | -0.901 | 18.187 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 266 | ILE | 0 | -0.043 | -0.028 | 15.956 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 267 | ALA | 0 | 0.038 | 0.013 | 20.016 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 268 | PHE | 0 | -0.005 | -0.003 | 17.607 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 269 | LEU | 0 | -0.008 | -0.013 | 23.085 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 270 | THR | 0 | 0.024 | 0.003 | 26.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 271 | LEU | 0 | 0.065 | 0.026 | 28.676 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 272 | ASP | -1 | -0.863 | -0.929 | 32.026 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 273 | ASP | -1 | -0.839 | -0.928 | 29.487 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 274 | GLU | -1 | -0.812 | -0.892 | 30.480 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 275 | ASP | -1 | -0.806 | -0.904 | 33.071 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 276 | ALA | 0 | -0.033 | -0.011 | 35.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 277 | LEU | 0 | -0.047 | -0.015 | 32.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 278 | TRP | 0 | -0.037 | -0.035 | 32.256 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 279 | GLY | 0 | -0.024 | 0.010 | 37.598 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 280 | GLN | 0 | -0.090 | -0.062 | 38.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 281 | GLN | 0 | -0.068 | -0.024 | 37.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 282 | PRO | 0 | 0.032 | 0.026 | 38.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 283 | VAL | 0 | 0.039 | 0.020 | 32.542 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 284 | GLU | -1 | -0.875 | -0.951 | 33.540 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 285 | ASP | -1 | -0.851 | -0.936 | 34.628 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 286 | VAL | 0 | -0.070 | -0.025 | 31.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 287 | ILE | 0 | -0.001 | 0.002 | 29.455 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 288 | ALA | 0 | -0.002 | 0.003 | 30.677 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 289 | ARG | 1 | 0.886 | 0.938 | 32.664 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 290 | THR | 0 | 0.005 | -0.007 | 26.995 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 291 | HIS | 1 | 0.788 | 0.866 | 25.934 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 292 | ASN | 0 | -0.078 | -0.046 | 29.150 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 293 | ALA | 0 | -0.004 | 0.016 | 28.904 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 294 | GLY | 0 | 0.023 | 0.013 | 27.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 295 | VAL | 0 | -0.030 | 0.007 | 22.922 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 296 | LYS | 1 | 0.845 | 0.927 | 20.909 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 297 | GLU | -1 | -0.778 | -0.847 | 19.264 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 298 | VAL | 0 | 0.004 | 0.006 | 22.417 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 299 | VAL | 0 | 0.006 | 0.001 | 20.843 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 300 | VAL | 0 | 0.041 | 0.018 | 24.271 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 301 | LYS | 1 | 0.772 | 0.888 | 22.963 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 302 | ARG | 1 | 0.860 | 0.895 | 27.453 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 303 | GLY | 0 | 0.053 | 0.030 | 30.210 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 304 | ALA | 0 | -0.051 | -0.033 | 30.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 305 | ASP | -1 | -0.846 | -0.892 | 32.683 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 306 | SER | 0 | -0.088 | -0.065 | 30.655 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 307 | CYS | 0 | -0.085 | -0.035 | 25.337 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 308 | LEU | 0 | 0.014 | 0.013 | 27.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 309 | VAL | 0 | 0.013 | 0.004 | 22.399 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 310 | SER | 0 | 0.021 | 0.027 | 25.679 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 311 | ILE | 0 | 0.005 | -0.007 | 21.375 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 312 | ALA | 0 | -0.002 | -0.002 | 24.897 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 313 | GLY | 0 | 0.012 | 0.001 | 26.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 314 | GLU | -1 | -0.890 | -0.937 | 23.317 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 315 | ALA | 0 | -0.011 | -0.007 | 27.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 316 | LEU | 0 | -0.027 | -0.013 | 28.115 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 317 | VAL | 0 | -0.024 | -0.012 | 24.591 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 318 | ASP | -1 | -0.839 | -0.890 | 27.638 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 319 | VAL | 0 | -0.009 | -0.007 | 25.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 320 | PRO | 0 | 0.040 | 0.019 | 28.389 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 321 | ALA | 0 | 0.035 | 0.030 | 28.327 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 322 | VAL | 0 | -0.002 | -0.010 | 28.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 323 | LYS | 1 | 0.896 | 0.939 | 30.500 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 324 | LEU | 0 | 0.057 | 0.042 | 30.911 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 325 | PRO | 0 | -0.051 | -0.023 | 33.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 326 | LYS | 1 | 0.999 | 0.988 | 36.256 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 327 | GLU | -1 | -0.851 | -0.923 | 37.762 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 328 | LYS | 1 | 0.879 | 0.931 | 33.922 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 329 | VAL | 0 | -0.022 | -0.002 | 32.714 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 330 | ILE | 0 | -0.028 | 0.005 | 32.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 331 | ASP | -1 | -0.764 | -0.868 | 30.733 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 332 | THR | 0 | -0.013 | -0.008 | 30.260 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 333 | THR | 0 | -0.048 | -0.052 | 27.331 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 334 | ALA | 0 | 0.026 | 0.017 | 23.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 335 | ALA | 0 | 0.006 | 0.036 | 23.748 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 336 | GLY | 0 | 0.001 | 0.002 | 24.508 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 337 | ASP | -1 | -0.759 | -0.888 | 21.003 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 338 | SER | 0 | -0.014 | -0.026 | 19.536 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 339 | PHE | 0 | -0.002 | 0.002 | 19.546 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 340 | SER | 0 | 0.015 | -0.024 | 18.863 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 341 | ALA | 0 | -0.002 | 0.009 | 15.446 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 342 | GLY | 0 | 0.011 | 0.009 | 14.896 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 343 | TYR | 0 | -0.039 | -0.057 | 16.313 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 344 | LEU | 0 | -0.006 | -0.010 | 12.717 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 345 | ALA | 0 | 0.015 | 0.011 | 11.282 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 346 | VAL | 0 | -0.028 | 0.002 | 11.792 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 347 | ARG | 1 | 0.782 | 0.856 | 13.208 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 348 | LEU | 0 | -0.049 | -0.012 | 9.656 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 349 | THR | 0 | -0.017 | -0.018 | 7.720 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 350 | GLY | 0 | 0.020 | 0.019 | 9.374 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 351 | GLY | 0 | -0.020 | 0.003 | 12.138 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 352 | SER | 0 | 0.012 | -0.006 | 15.439 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 353 | ALA | 0 | 0.082 | 0.029 | 18.850 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 354 | GLU | -1 | -0.825 | -0.888 | 20.428 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 355 | ASN | 0 | 0.030 | -0.003 | 19.284 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 356 | ALA | 0 | 0.002 | 0.024 | 17.365 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 357 | ALA | 0 | 0.040 | 0.014 | 18.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 358 | LYS | 1 | 0.796 | 0.890 | 22.214 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 359 | ARG | 1 | 0.893 | 0.956 | 14.258 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 360 | GLY | 0 | 0.040 | 0.036 | 19.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 361 | HIS | 0 | 0.016 | -0.012 | 20.752 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 362 | LEU | 0 | -0.037 | 0.002 | 21.166 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 363 | THR | 0 | 0.000 | -0.001 | 18.801 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 364 | ALA | 0 | 0.029 | 0.020 | 21.420 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 365 | SER | 0 | -0.030 | -0.044 | 24.209 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 366 | THR | 0 | -0.036 | -0.011 | 23.690 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 367 | VAL | 0 | 0.011 | -0.004 | 22.393 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 368 | ILE | 0 | -0.010 | -0.006 | 25.367 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 369 | GLN | 0 | -0.067 | -0.046 | 28.632 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 370 | TYR | 0 | -0.034 | -0.007 | 26.772 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 371 | ARG | 1 | 0.889 | 0.931 | 30.022 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 372 | GLY | 0 | 0.005 | 0.013 | 28.677 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 373 | ALA | 0 | 0.007 | -0.003 | 24.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 374 | ILE | 0 | -0.027 | 0.000 | 20.259 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 375 | ILE | 0 | 0.031 | 0.034 | 22.433 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 376 | PRO | 0 | 0.038 | 0.013 | 22.539 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 377 | ARG | 1 | 0.874 | 0.923 | 18.470 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 378 | GLU | -1 | -0.889 | -0.966 | 20.866 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 379 | ALA | 0 | -0.037 | -0.011 | 23.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 380 | MET | 0 | -0.017 | 0.016 | 17.054 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 381 | PRO | 0 | -0.041 | -0.007 | 19.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |