<?xml version="1.0" encoding="UTF-8"?>
<SUMMARY>
<SP_COMM><![CDATA[ Analyses performed for user defined residues.<BR>]]></SP_COMM>

<DISTANCE_CONSTRAINTS>
<TOTAL>1011</TOTAL>
<INTRA>81</INTRA>
<SEQUENTIAL>220</SEQUENTIAL>
<MEDIUM>239</MEDIUM>
<LONG>471</LONG>
<NUM_PER_RES>6.0</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>92</TOTAL>
<LONG>34 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>288</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>1391</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>8.3</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>3.0</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>19</GROUP1>
<GROUP2>10.8</GROUP2>
<GROUP3>5.8</GROUP3>
<RMS_DIST_VIOL>0.09</RMS_DIST_VIOL>
<MAX_DIST_VIOL>1.78</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>3.75</GROUP1>
<GROUP2>4.65</GROUP2>
<RMS_DIHEDRAL_VIOL>3.36</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>44.30</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RPF>
<RECALL>0.709</RECALL><PRECISION>0.95</PRECISION><F_MEASURE>0.812</F_MEASURE><DP_SCORE>0.691</DP_SCORE>
</RPF>
<RMSD>
<ALL>
<BACKBONE_ATOMS>5.0</BACKBONE_ATOMS>
<HEAVY_ATOMS>5.7</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.9</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.3</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.9</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.2</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.10</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.10</PROCHECK_G_ALL>
<VERIFY3D>0.41</VERIFY3D>
<PROSAII_NEG>0.44</PROSAII_NEG>
<MAGE_CLASH>6.90
</MAGE_CLASH>
</MEAN_SCORE>
<STD_DEVIATION>
<PROCHECK_G_PHI_PSI>N/A</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>N/A</PROCHECK_G_ALL>
<VERIFY3D>0.0227</VERIFY3D>
<PROSAII_NEG>0.0460</PROSAII_NEG>
<MAGE_CLASH>1.0763
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-0.08</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.59</PROCHECK_G_ALL>
<VERIFY3D>-0.80</VERIFY3D>
<PROSAII_NEG>-0.87</PROSAII_NEG>
<MAGE_CLASH>0.34
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<GLM_RMSD>2.68
</GLM_RMSD>
<RAMACHANDRAN>
<MOST_FAVORED>94.1%</MOST_FAVORED>
<ADDID_ALLOWED>5.4%</ADDID_ALLOWED>
<GEN_ALLOWED>0.6%</GEN_ALLOWED>
<DISALLOWED>0.0%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>97.2%</MOST_FAVORED>
<ALLOWED>2.3%</ALLOWED>
<DISALLOWED>0.5%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>20A-36A,42A-82A,84A-139A,147A-175A,184A-195A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>21A-36A,42A-82A,84A-139A,147A-175A,184A-195A</SEL_RES>

</SUMMARY>
