<?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>3.65</GROUP1>
<GROUP2>1.8</GROUP2>
<GROUP3>1.1</GROUP3>
<RMS_DIST_VIOL>0.04</RMS_DIST_VIOL>
<MAX_DIST_VIOL>0.92</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>0.05</GROUP1>
<GROUP2>1.65</GROUP2>
<RMS_DIHEDRAL_VIOL>6.59</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>64.70</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RMSD>
<ALL>
<BACKBONE_ATOMS>1.2</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.9</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.5</BACKBONE_ATOMS>
<HEAVY_ATOMS>0.9</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.5</BACKBONE_ATOMS>
<HEAVY_ATOMS>0.9</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.41</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-0.03</PROCHECK_G_ALL>
<VERIFY3D>0.24</VERIFY3D>
<PROSAII_NEG>0.42</PROSAII_NEG>
<MAGE_CLASH>5.07
</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>0.0363</VERIFY3D>
<PROSAII_NEG>0.0533</PROSAII_NEG>
<MAGE_CLASH>2.6642
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-1.30</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-0.18</PROCHECK_G_ALL>
<VERIFY3D>-3.53</VERIFY3D>
<PROSAII_NEG>-0.95</PROSAII_NEG>
<MAGE_CLASH>0.66
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<RAMACHANDRAN>
<MOST_FAVORED>91.1%</MOST_FAVORED>
<ADDID_ALLOWED>8.5%</ADDID_ALLOWED>
<GEN_ALLOWED>0.3%</GEN_ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>95.7%</MOST_FAVORED>
<ALLOWED>3.9%</ALLOWED>
<DISALLOWED>0.4%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>4A-14A,18A-46A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>4A-14A,17A-46A</SEL_RES>

</SUMMARY>
