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

<DISTANCE_CONSTRAINTS>
<TOTAL>445</TOTAL>
<INTRA>1</INTRA>
<SEQUENTIAL>140</SEQUENTIAL>
<MEDIUM>89</MEDIUM>
<LONG>215</LONG>
<NUM_PER_RES>9.7</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>20</TOTAL>
<LONG>17 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>43</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>508</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>11.0</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>5.0</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>3.85</GROUP1>
<GROUP2>0.15</GROUP2>
<GROUP3>0</GROUP3>
<RMS_DIST_VIOL>0.02</RMS_DIST_VIOL>
<MAX_DIST_VIOL>0.40</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>2.15</GROUP1>
<GROUP2>3</GROUP2>
<RMS_DIHEDRAL_VIOL>22.28</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>149.30</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RMSD>
<ALL>
<BACKBONE_ATOMS>1.2</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.9</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.6</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.1</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.6</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.1</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.75</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-0.60</PROCHECK_G_ALL>
<VERIFY3D>0.21</VERIFY3D>
<PROSAII_NEG>0.33</PROSAII_NEG>
<MAGE_CLASH>27.60
</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>0.0405</VERIFY3D>
<PROSAII_NEG>0.0606</PROSAII_NEG>
<MAGE_CLASH>4.8827
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-2.64</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-3.55</PROCHECK_G_ALL>
<VERIFY3D>-4.01</VERIFY3D>
<PROSAII_NEG>-1.32</PROSAII_NEG>
<MAGE_CLASH>-3.21
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<RAMACHANDRAN>
<MOST_FAVORED>84.1%</MOST_FAVORED>
<ADDID_ALLOWED>13.6%</ADDID_ALLOWED>
<GEN_ALLOWED>2.2%</GEN_ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>92.8%</MOST_FAVORED>
<ALLOWED>5.6%</ALLOWED>
<DISALLOWED>1.6%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>4A-14A,17A-46A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>4A-14A,17A-46A</SEL_RES>

</SUMMARY>
