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

<DISTANCE_CONSTRAINTS>
<TOTAL>1200</TOTAL>
<INTRA>221</INTRA>
<SEQUENTIAL>360</SEQUENTIAL>
<MEDIUM>244</MEDIUM>
<LONG>375</LONG>
<NUM_PER_RES>10.5</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>66</TOTAL>
<LONG>38 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>108</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>1374</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>12.1</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>3.6</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>10.1</GROUP1>
<GROUP2>20.2</GROUP2>
<GROUP3>57.4</GROUP3>
<RMS_DIST_VIOL>0.53</RMS_DIST_VIOL>
<MAX_DIST_VIOL>7.28</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>1.85</GROUP1>
<GROUP2>1.2</GROUP2>
<RMS_DIHEDRAL_VIOL>2.06</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>30.90</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RPF>
<RECALL>0.93</RECALL><PRECISION>0.859</PRECISION><F_MEASURE>0.893</F_MEASURE><DP_SCORE>0.882</DP_SCORE>
</RPF>
<RMSD>
<ALL>
<BACKBONE_ATOMS>1.6</BACKBONE_ATOMS>
<HEAVY_ATOMS>2.0</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>1.0</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.4</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>1.0</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.4</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.03</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.21</PROCHECK_G_ALL>
<VERIFY3D>0.42</VERIFY3D>
<PROSAII_NEG>0.53</PROSAII_NEG>
<MAGE_CLASH>5.71
</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>0.0285</VERIFY3D>
<PROSAII_NEG>0.0859</PROSAII_NEG>
<MAGE_CLASH>1.6884
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>0.20</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>1.24</PROCHECK_G_ALL>
<VERIFY3D>-0.64</VERIFY3D>
<PROSAII_NEG>-0.50</PROSAII_NEG>
<MAGE_CLASH>0.55
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<GLM_RMSD>1.06
</GLM_RMSD>
<RAMACHANDRAN>
<MOST_FAVORED>96.0%</MOST_FAVORED>
<ADDID_ALLOWED>4.0%</ADDID_ALLOWED>
<GEN_ALLOWED>0.0%</GEN_ALLOWED>
<DISALLOWED>0.0%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>99.6%</MOST_FAVORED>
<ALLOWED>0.4%</ALLOWED>
<DISALLOWED>0%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>3A-22A,25A-31A,40A-49A,56A-62A,69A-74A,80A-98A,109A-112A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>3A-22A,26A-31A,40A-49A,56A-62A,69A-73A,80A-96A,109A-112A</SEL_RES>

</SUMMARY>
