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

<DISTANCE_CONSTRAINTS>
<TOTAL>1823</TOTAL>
<INTRA>419</INTRA>
<SEQUENTIAL>481</SEQUENTIAL>
<MEDIUM>370</MEDIUM>
<LONG>553</LONG>
<NUM_PER_RES>14.9</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>80</TOTAL>
<LONG>40 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>172</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>2075</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>17.0</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>4.9</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>7.8</GROUP1>
<GROUP2>4.7</GROUP2>
<GROUP3>1</GROUP3>
<RMS_DIST_VIOL>0.03</RMS_DIST_VIOL>
<MAX_DIST_VIOL>1.19</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>2.2</GROUP1>
<GROUP2>1.6</GROUP2>
<RMS_DIHEDRAL_VIOL>1.49</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>33.50</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RPF>
<RECALL>0.912</RECALL><PRECISION>0.839</PRECISION><F_MEASURE>0.874</F_MEASURE><DP_SCORE>0.744</DP_SCORE>
</RPF>
<RMSD>
<ALL>
<BACKBONE_ATOMS>2.1</BACKBONE_ATOMS>
<HEAVY_ATOMS>2.7</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.8</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.3</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.8</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.3</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>0.10</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.17</PROCHECK_G_ALL>
<VERIFY3D>0.45</VERIFY3D>
<PROSAII_NEG>0.72</PROSAII_NEG>
<MAGE_CLASH>10.97
</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>0.0277</VERIFY3D>
<PROSAII_NEG>0.0321</PROSAII_NEG>
<MAGE_CLASH>2.2687
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>0.71</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>1.01</PROCHECK_G_ALL>
<VERIFY3D>-0.16</VERIFY3D>
<PROSAII_NEG>0.29</PROSAII_NEG>
<MAGE_CLASH>-0.36
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<GLM_RMSD>1.51
</GLM_RMSD>
<RAMACHANDRAN>
<MOST_FAVORED>95.6%</MOST_FAVORED>
<ADDID_ALLOWED>4.4%</ADDID_ALLOWED>
<GEN_ALLOWED>0.0%</GEN_ALLOWED>
<DISALLOWED>0.0%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>99.2%</MOST_FAVORED>
<ALLOWED>0.7%</ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>2A-36A,40A-53A,57A-83A,90A-99A,101A-117A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>2A-36A,40A-53A,57A-83A,90A-99A,101A-116A</SEL_RES>

</SUMMARY>
