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

<DISTANCE_CONSTRAINTS>
<TOTAL>2542</TOTAL>
<INTRA>485</INTRA>
<SEQUENTIAL>722</SEQUENTIAL>
<MEDIUM>314</MEDIUM>
<LONG>1021</LONG>
<NUM_PER_RES>23.8</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>56</TOTAL>
<LONG>41 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>94</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>2692</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>25.2</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>9.9</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>2.3</GROUP1>
<GROUP2>1.15</GROUP2>
<GROUP3>0</GROUP3>
<RMS_DIST_VIOL>0.01</RMS_DIST_VIOL>
<MAX_DIST_VIOL>0.39</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>1.3</GROUP1>
<GROUP2>0.35</GROUP2>
<RMS_DIHEDRAL_VIOL>1.00</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>15.10</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RPF>
<RECALL>0.979</RECALL><PRECISION>0.956</PRECISION><F_MEASURE>0.967</F_MEASURE><DP_SCORE>0.905</DP_SCORE>
</RPF>
<RMSD>
<ALL>
<BACKBONE_ATOMS>6.9</BACKBONE_ATOMS>
<HEAVY_ATOMS>7.4</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>1.3</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.4</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.3</BACKBONE_ATOMS>
<HEAVY_ATOMS>0.5</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.35</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.02</PROCHECK_G_ALL>
<VERIFY3D>0.34</VERIFY3D>
<PROSAII_NEG>0.47</PROSAII_NEG>
<MAGE_CLASH>4.67
</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>0.0231</VERIFY3D>
<PROSAII_NEG>0.0592</PROSAII_NEG>
<MAGE_CLASH>1.7332
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-1.06</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.12</PROCHECK_G_ALL>
<VERIFY3D>-1.93</VERIFY3D>
<PROSAII_NEG>-0.74</PROSAII_NEG>
<MAGE_CLASH>0.72
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<GLM_RMSD>1.26
</GLM_RMSD>
<RAMACHANDRAN>
<MOST_FAVORED>90.1%</MOST_FAVORED>
<ADDID_ALLOWED>9.9%</ADDID_ALLOWED>
<GEN_ALLOWED>0.1%</GEN_ALLOWED>
<DISALLOWED>0.0%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>97.5%</MOST_FAVORED>
<ALLOWED>2.4%</ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>7A-37A,41A-48A,51A-92A,96A-98A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>7A-36A,41A-48A,51A-91A</SEL_RES>

</SUMMARY>
