![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KG333
Calculation Name: 5DH0-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5DH0
Chain ID: B
UniProt ID: Q47NS2
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 | 279 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3699571.646008 |
---|---|
FMO2-HF: Nuclear repulsion | 3592943.310373 |
FMO2-HF: Total energy | -106628.335635 |
FMO2-MP2: Total energy | -106945.529865 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032628/ligand_interaction/ligand_F032628.png)
Ligand Interaction
![ligand interaction](./Kdata/F032628/ligand_interaction/ligand_interaction_F032628.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(B:58:HIS)
Summations of interaction energy for
fragment #1(B:58:HIS)
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. |
8.425 | 10.019 | -0.023 | -0.683 | -0.887 | 0.001 |
Interaction energy analysis for fragmet #1(B:58:HIS)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 60 | HIS | 0 | -0.019 | -0.019 | 3.868 | -0.332 | 1.177 | -0.022 | -0.680 | -0.807 | 0.001 |
4 | B | 61 | HIS | 1 | 0.809 | 0.914 | 6.827 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 62 | HIS | 0 | -0.077 | -0.039 | 4.572 | 0.643 | 0.728 | -0.001 | -0.003 | -0.080 | 0.000 |
6 | B | 63 | SER | 0 | 0.014 | 0.002 | 8.129 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 89 | GLU | -1 | -0.997 | -1.014 | 48.023 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 90 | ILE | 0 | 0.021 | 0.015 | 44.638 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 91 | PRO | 0 | -0.035 | -0.017 | 47.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 92 | ALA | 0 | -0.008 | -0.007 | 49.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 93 | ASP | -1 | -0.959 | -0.981 | 51.054 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 94 | PRO | 0 | 0.008 | 0.025 | 46.952 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 95 | GLN | 0 | -0.087 | -0.067 | 49.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 96 | ARG | 1 | 0.771 | 0.868 | 47.523 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 97 | ILE | 0 | 0.080 | 0.043 | 41.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 98 | VAL | 0 | -0.027 | -0.006 | 39.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 99 | ALA | 0 | -0.003 | -0.008 | 37.308 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 100 | LEU | 0 | 0.024 | 0.014 | 33.490 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 101 | GLU | -1 | -0.729 | -0.844 | 26.525 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 102 | PHE | 0 | -0.029 | -0.022 | 26.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 103 | GLY | 0 | 0.042 | 0.025 | 32.117 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 104 | THR | 0 | -0.008 | -0.006 | 33.854 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 105 | GLU | -1 | -0.759 | -0.875 | 31.169 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 106 | VAL | 0 | -0.002 | 0.011 | 35.330 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 107 | VAL | 0 | -0.023 | -0.015 | 38.054 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 108 | LEU | 0 | -0.013 | 0.007 | 36.269 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 109 | GLU | -1 | -0.819 | -0.878 | 36.902 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 110 | ALA | 0 | -0.027 | -0.002 | 40.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 111 | GLY | 0 | -0.060 | -0.019 | 43.288 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 112 | ILE | 0 | -0.066 | -0.040 | 43.917 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 113 | GLU | -1 | -0.894 | -0.941 | 43.349 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 114 | PRO | 0 | -0.046 | -0.007 | 40.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 115 | VAL | 0 | -0.040 | -0.031 | 43.081 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 116 | GLY | 0 | -0.005 | -0.012 | 41.025 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 117 | VAL | 0 | 0.011 | 0.012 | 36.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 118 | ILE | 0 | -0.009 | -0.003 | 29.063 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 119 | GLU | -1 | -0.930 | -0.985 | 30.369 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 120 | PRO | 0 | 0.000 | 0.020 | 31.009 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 121 | VAL | 0 | 0.001 | -0.016 | 26.194 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 122 | ALA | 0 | 0.003 | 0.000 | 29.555 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 123 | THR | 0 | -0.009 | -0.013 | 25.916 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 124 | LEU | 0 | -0.033 | -0.008 | 26.560 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 125 | TYR | 0 | -0.040 | -0.037 | 29.849 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 126 | THR | 0 | -0.020 | -0.052 | 33.519 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 127 | ALA | 0 | -0.023 | -0.025 | 36.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 128 | GLU | -1 | -0.987 | -0.987 | 37.417 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 129 | GLU | -1 | -0.776 | -0.862 | 37.222 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 130 | PHE | 0 | -0.012 | -0.004 | 33.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 131 | GLU | -1 | -0.946 | -0.959 | 36.858 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 132 | GLN | 0 | -0.021 | -0.018 | 40.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 133 | LEU | 0 | 0.023 | 0.018 | 35.245 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 134 | SER | 0 | -0.058 | -0.032 | 37.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 135 | THR | 0 | -0.145 | -0.074 | 39.051 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 136 | TYR | 0 | -0.019 | -0.017 | 39.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 137 | PRO | 0 | -0.027 | -0.020 | 40.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 138 | VAL | 0 | 0.020 | 0.031 | 34.515 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 139 | VAL | 0 | -0.056 | -0.038 | 36.905 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 140 | GLN | 0 | 0.003 | -0.011 | 31.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 141 | SER | 0 | 0.050 | 0.040 | 29.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 142 | ALA | 0 | 0.068 | 0.013 | 26.313 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 143 | SER | 0 | -0.093 | -0.047 | 25.053 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 144 | LEU | 0 | 0.019 | 0.007 | 25.816 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 145 | GLU | -1 | -0.962 | -0.957 | 28.469 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 146 | ILE | 0 | 0.026 | 0.002 | 30.634 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 147 | ASN | 0 | -0.006 | 0.003 | 34.284 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 148 | MET | 0 | 0.045 | 0.003 | 36.420 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 149 | GLU | -1 | -0.978 | -0.979 | 39.869 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 150 | ALA | 0 | 0.036 | 0.016 | 39.937 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 151 | ILE | 0 | 0.021 | 0.012 | 37.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 152 | ALA | 0 | -0.019 | -0.014 | 42.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 153 | GLU | -1 | -1.030 | -1.022 | 44.794 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 154 | ALA | 0 | 0.012 | 0.013 | 43.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 155 | GLN | 0 | -0.107 | -0.037 | 45.566 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 156 | PRO | 0 | 0.028 | 0.024 | 43.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 157 | ASP | -1 | -0.850 | -0.921 | 46.443 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 158 | LEU | 0 | -0.009 | -0.006 | 43.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 159 | ILE | 0 | -0.029 | -0.004 | 38.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 160 | ILE | 0 | 0.010 | 0.009 | 38.030 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 161 | GLY | 0 | 0.039 | 0.015 | 34.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 162 | GLY | 0 | 0.022 | -0.006 | 31.241 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 163 | VAL | 0 | -0.070 | -0.035 | 29.328 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 164 | ARG | 1 | 0.873 | 0.927 | 22.732 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 165 | VAL | 0 | 0.043 | 0.017 | 25.834 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 166 | GLU | -1 | -0.922 | -0.972 | 21.888 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 167 | SER | 0 | -0.053 | -0.044 | 25.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 168 | HIS | 0 | -0.085 | -0.047 | 27.135 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 169 | ASP | -1 | -0.943 | -0.984 | 30.269 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 170 | GLU | -1 | -0.938 | -0.956 | 27.649 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 171 | TYR | 0 | 0.042 | -0.004 | 28.694 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 172 | VAL | 0 | -0.024 | 0.006 | 32.793 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 173 | GLY | 0 | -0.033 | -0.015 | 34.908 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 174 | ILE | 0 | 0.017 | 0.007 | 31.558 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 175 | ARG | 1 | 0.810 | 0.894 | 35.948 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 176 | GLU | -1 | -0.879 | -0.936 | 38.341 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 177 | ASP | -1 | -0.926 | -0.959 | 38.506 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 178 | LEU | 0 | 0.013 | 0.008 | 36.881 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 179 | GLU | -1 | -0.778 | -0.865 | 41.167 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 180 | LYS | 1 | 0.669 | 0.835 | 42.340 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 181 | ILE | 0 | -0.086 | -0.033 | 42.558 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 182 | ALA | 0 | 0.001 | -0.004 | 44.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 183 | PRO | 0 | 0.005 | 0.010 | 44.273 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 184 | THR | 0 | -0.020 | -0.021 | 38.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 185 | VAL | 0 | -0.060 | -0.028 | 39.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 186 | PHE | 0 | 0.025 | 0.012 | 34.190 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 187 | PHE | 0 | -0.015 | -0.015 | 34.487 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 188 | ASP | -1 | -0.836 | -0.905 | 30.742 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 189 | PHE | 0 | -0.050 | -0.025 | 24.979 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 190 | ASP | -1 | -0.869 | -0.939 | 24.073 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 191 | GLY | 0 | -0.048 | -0.026 | 21.997 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 192 | ALA | 0 | 0.012 | 0.002 | 20.928 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 193 | GLY | 0 | 0.055 | 0.034 | 22.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 194 | SER | 0 | -0.032 | -0.055 | 25.610 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 195 | GLY | 0 | -0.038 | -0.011 | 28.181 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 196 | LEU | 0 | -0.008 | 0.003 | 24.812 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 197 | ARG | 1 | 0.885 | 0.944 | 28.267 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 198 | ASN | 0 | 0.017 | 0.025 | 32.094 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 199 | MET | 0 | -0.003 | 0.031 | 29.981 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 200 | THR | 0 | 0.026 | -0.021 | 32.397 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 201 | LEU | 0 | -0.016 | 0.029 | 35.033 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 202 | GLU | -1 | -0.848 | -0.917 | 36.788 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 203 | LEU | 0 | -0.034 | -0.020 | 34.944 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 204 | SER | 0 | 0.007 | -0.023 | 38.690 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 205 | ARG | 1 | 0.701 | 0.816 | 40.085 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 206 | VAL | 0 | -0.073 | -0.025 | 41.409 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 207 | VAL | 0 | -0.034 | -0.008 | 41.943 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 208 | GLY | 0 | -0.022 | -0.003 | 44.628 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 209 | ASP | -1 | -0.812 | -0.888 | 42.663 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 210 | GLY | 0 | 0.001 | -0.007 | 43.527 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 211 | GLU | -1 | -0.942 | -0.962 | 44.002 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 212 | ARG | 1 | 0.764 | 0.849 | 39.943 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 213 | ALA | 0 | 0.028 | 0.014 | 39.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 214 | GLU | -1 | -0.830 | -0.908 | 40.560 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 215 | ALA | 0 | -0.026 | -0.005 | 42.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 216 | GLU | -1 | -0.798 | -0.888 | 38.907 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 217 | GLN | 0 | -0.075 | -0.055 | 37.415 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 218 | GLN | 0 | -0.055 | -0.039 | 38.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 219 | ARG | 1 | 0.800 | 0.899 | 38.754 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 220 | PHE | 0 | 0.003 | 0.006 | 31.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 221 | GLU | -1 | -0.880 | -0.931 | 36.645 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 222 | GLU | -1 | -0.908 | -0.957 | 37.905 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 223 | ARG | 1 | 0.728 | 0.807 | 37.377 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 224 | VAL | 0 | 0.001 | 0.010 | 33.312 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 225 | GLU | -1 | -0.954 | -0.974 | 35.944 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 226 | GLU | -1 | -0.896 | -0.903 | 38.744 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 227 | ILE | 0 | 0.008 | 0.002 | 34.656 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 228 | SER | 0 | -0.003 | -0.013 | 33.867 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 229 | THR | 0 | -0.101 | -0.061 | 35.975 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 230 | ALA | 0 | -0.085 | -0.049 | 39.457 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 231 | TYR | 0 | -0.066 | -0.056 | 35.581 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 232 | ALA | 0 | 0.035 | 0.030 | 35.053 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 233 | ASP | -1 | -0.953 | -0.977 | 34.439 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 234 | GLN | 0 | 0.024 | 0.009 | 33.006 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 235 | LEU | 0 | -0.004 | 0.023 | 30.468 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 236 | ALA | 0 | -0.039 | -0.008 | 29.583 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 237 | ASP | -1 | -0.923 | -0.972 | 29.513 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 238 | THR | 0 | -0.056 | -0.025 | 27.170 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 239 | THR | 0 | -0.086 | -0.031 | 21.770 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 240 | PHE | 0 | 0.062 | 0.020 | 23.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 241 | ALA | 0 | 0.002 | -0.007 | 18.535 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 242 | LEU | 0 | -0.003 | 0.015 | 19.172 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 243 | VAL | 0 | -0.030 | -0.014 | 16.589 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 244 | PHE | 0 | 0.045 | 0.031 | 15.191 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 245 | GLY | 0 | 0.018 | 0.004 | 16.066 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 246 | VAL | 0 | -0.044 | -0.035 | 12.242 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 247 | ASP | -1 | -0.911 | -0.967 | 14.800 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 248 | GLY | 0 | -0.034 | -0.023 | 12.930 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 249 | GLU | -1 | -0.801 | -0.879 | 6.989 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 250 | PHE | 0 | -0.007 | -0.011 | 11.214 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 251 | ALA | 0 | 0.012 | 0.011 | 11.243 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 252 | VAL | 0 | -0.003 | 0.002 | 12.853 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 253 | VAL | 0 | 0.000 | 0.008 | 14.361 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 254 | ASN | 0 | 0.023 | 0.007 | 15.605 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 255 | THR | 0 | -0.016 | -0.018 | 17.381 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 256 | ASN | 0 | -0.054 | -0.036 | 18.201 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 257 | ALA | 0 | -0.011 | -0.007 | 19.440 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 258 | TRP | 0 | 0.013 | 0.003 | 17.591 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 259 | GLY | 0 | 0.075 | 0.033 | 23.693 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 260 | GLY | 0 | 0.018 | 0.023 | 21.298 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 261 | GLU | -1 | -0.755 | -0.844 | 22.354 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 262 | ILE | 0 | -0.017 | 0.013 | 24.515 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 263 | LEU | 0 | 0.014 | 0.003 | 23.718 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 264 | HIS | 0 | -0.033 | -0.016 | 23.942 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 265 | THR | 0 | -0.095 | -0.066 | 25.982 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 266 | LEU | 0 | -0.010 | 0.005 | 29.344 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 267 | GLY | 0 | -0.018 | -0.002 | 29.300 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 268 | ALA | 0 | -0.024 | -0.004 | 26.870 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 269 | LYS | 1 | 0.756 | 0.864 | 24.020 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 270 | GLN | 0 | -0.021 | -0.014 | 20.669 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 271 | SER | 0 | -0.030 | -0.041 | 17.185 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 272 | LYS | 1 | 0.813 | 0.900 | 14.294 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 273 | ALA | 0 | -0.009 | 0.008 | 12.723 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 274 | GLN | 0 | -0.001 | -0.005 | 12.577 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 275 | GLN | 0 | -0.008 | -0.003 | 13.434 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 276 | PRO | 0 | -0.066 | -0.043 | 8.021 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 277 | ALA | 0 | 0.022 | 0.033 | 9.190 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 278 | GLY | 0 | -0.048 | -0.021 | 11.471 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 279 | GLU | -1 | -0.888 | -0.957 | 13.607 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 280 | ASN | 0 | -0.095 | -0.025 | 11.851 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 281 | PHE | 0 | 0.072 | 0.030 | 14.572 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 282 | ALA | 0 | 0.039 | 0.023 | 13.900 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 283 | ALA | 0 | -0.012 | 0.018 | 9.608 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 284 | PHE | 0 | 0.017 | -0.001 | 7.687 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 285 | TYR | 0 | -0.063 | -0.054 | 7.128 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 286 | SER | 0 | -0.005 | -0.027 | 7.534 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 287 | TYR | 0 | 0.015 | -0.008 | 9.062 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 288 | GLU | -1 | -0.922 | -0.950 | 10.117 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 289 | GLU | -1 | -0.832 | -0.902 | 5.438 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 290 | ILE | 0 | 0.015 | 0.021 | 10.388 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 291 | ASP | -1 | -0.859 | -0.938 | 13.702 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 292 | GLU | -1 | -0.925 | -0.949 | 10.117 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 293 | LEU | 0 | -0.022 | -0.017 | 13.249 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 294 | SER | 0 | -0.063 | -0.047 | 16.391 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 295 | ASP | -1 | -0.847 | -0.898 | 18.084 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 296 | ALA | 0 | 0.018 | 0.014 | 19.849 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 297 | ASP | -1 | -0.862 | -0.916 | 21.531 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 298 | VAL | 0 | -0.023 | -0.015 | 24.431 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 299 | ILE | 0 | -0.053 | -0.030 | 19.671 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 300 | PHE | 0 | 0.029 | 0.018 | 23.016 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 301 | TYR | 0 | -0.006 | -0.015 | 21.770 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 302 | GLU | -1 | -0.816 | -0.892 | 21.352 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 303 | THR | 0 | -0.059 | -0.036 | 23.685 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 304 | ASP | -1 | -0.803 | -0.888 | 26.666 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 305 | ALA | 0 | 0.027 | 0.011 | 29.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 306 | GLN | 0 | -0.081 | -0.054 | 32.352 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 307 | GLU | -1 | -0.901 | -0.937 | 30.487 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 308 | ASN | 0 | -0.075 | -0.032 | 29.769 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 309 | PRO | 0 | 0.032 | 0.015 | 24.450 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 310 | ASP | -1 | -0.795 | -0.872 | 21.210 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 311 | PRO | 0 | 0.046 | 0.004 | 22.926 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 312 | PHE | 0 | -0.055 | -0.016 | 17.635 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 313 | THR | 0 | 0.022 | -0.015 | 19.031 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 314 | GLU | -1 | -0.933 | -0.962 | 20.663 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 315 | ALA | 0 | -0.009 | -0.006 | 19.299 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 316 | LEU | 0 | -0.036 | -0.011 | 15.565 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 317 | LEU | 0 | -0.002 | 0.004 | 18.605 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 318 | GLU | -1 | -0.950 | -0.970 | 21.970 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 319 | GLN | 0 | -0.090 | -0.026 | 16.403 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 320 | LYS | 1 | 0.907 | 0.933 | 19.740 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 321 | LEU | 0 | -0.006 | -0.015 | 14.666 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 322 | TRP | 0 | 0.096 | 0.052 | 17.121 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 323 | GLN | 0 | -0.098 | -0.062 | 19.862 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 324 | SER | 0 | -0.067 | -0.031 | 21.113 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 325 | LEU | 0 | 0.018 | 0.032 | 17.366 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 326 | PRO | 0 | 0.023 | 0.007 | 21.439 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 327 | ALA | 0 | 0.060 | 0.043 | 23.094 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 328 | VAL | 0 | -0.050 | -0.013 | 22.785 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 329 | GLU | -1 | -1.000 | -1.001 | 25.479 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 330 | ALA | 0 | -0.066 | -0.034 | 27.655 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 331 | GLY | 0 | -0.057 | -0.025 | 28.953 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 332 | GLN | 0 | -0.024 | 0.002 | 27.728 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 333 | VAL | 0 | 0.001 | -0.013 | 23.762 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 334 | HIS | 0 | -0.018 | -0.007 | 26.035 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 335 | PRO | 0 | 0.019 | 0.014 | 26.166 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 336 | LEU | 0 | -0.018 | -0.009 | 25.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 337 | ARG | 1 | 0.877 | 0.940 | 27.007 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 338 | TYR | 0 | 0.000 | -0.017 | 29.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 339 | SER | 0 | 0.032 | -0.012 | 23.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 340 | ALA | 0 | -0.023 | -0.027 | 24.634 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 341 | ALA | 0 | -0.013 | -0.007 | 25.604 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 342 | ARG | 1 | 0.836 | 0.902 | 25.753 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 343 | THR | 0 | -0.005 | -0.014 | 30.022 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 344 | TYR | 0 | 0.047 | -0.015 | 33.029 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 345 | ALA | 0 | 0.042 | 0.043 | 35.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 346 | GLN | 0 | -0.026 | -0.009 | 30.678 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 347 | ALA | 0 | 0.030 | 0.005 | 31.061 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 348 | ASN | 0 | 0.002 | -0.034 | 32.091 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 349 | ILE | 0 | 0.004 | 0.018 | 33.092 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 350 | VAL | 0 | -0.028 | 0.008 | 27.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 351 | LEU | 0 | 0.008 | 0.008 | 30.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 352 | ASP | -1 | -0.831 | -0.914 | 32.989 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 353 | GLN | 0 | -0.054 | -0.041 | 30.659 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 354 | ILE | 0 | 0.008 | 0.002 | 28.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 355 | GLU | -1 | -0.768 | -0.865 | 31.331 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 356 | GLU | -1 | -0.911 | -0.946 | 34.844 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 357 | VAL | 0 | -0.007 | 0.000 | 29.523 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 358 | LEU | 0 | -0.009 | 0.006 | 31.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 359 | LYS | 1 | 0.766 | 0.879 | 34.088 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 360 | GLY | 0 | -0.045 | -0.003 | 35.516 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 361 | LEU | 0 | -0.110 | -0.054 | 31.895 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |