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

<DISTANCE_CONSTRAINTS>
<TOTAL>1059</TOTAL>
<INTRA>164</INTRA>
<SEQUENTIAL>237</SEQUENTIAL>
<MEDIUM>200</MEDIUM>
<LONG>458</LONG>
<NUM_PER_RES>8.5</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>66</TOTAL>
<LONG>36 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>111</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>1236</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>10.0</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>4.0</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>6.85</GROUP1>
<GROUP2>11.55</GROUP2>
<GROUP3>25.35</GROUP3>
<RMS_DIST_VIOL>0.31</RMS_DIST_VIOL>
<MAX_DIST_VIOL>94.99</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>2.35</GROUP1>
<GROUP2>3.6</GROUP2>
<RMS_DIHEDRAL_VIOL>5.67</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>65.10</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RMSD>
<ALL>
<BACKBONE_ATOMS>5.2</BACKBONE_ATOMS>
<HEAVY_ATOMS>5.8</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.8</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.2</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.9</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.3</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.22</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.04</PROCHECK_G_ALL>
<VERIFY3D>0.41</VERIFY3D>
<PROSAII_NEG>0.42</PROSAII_NEG>
<MAGE_CLASH>4.00
</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>0.0221</VERIFY3D>
<PROSAII_NEG>0.0686</PROSAII_NEG>
<MAGE_CLASH>1.3493
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-0.55</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>0.24</PROCHECK_G_ALL>
<VERIFY3D>-0.80</VERIFY3D>
<PROSAII_NEG>-0.95</PROSAII_NEG>
<MAGE_CLASH>0.84
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<RAMACHANDRAN>
<MOST_FAVORED>93.4%</MOST_FAVORED>
<ADDID_ALLOWED>6.6%</ADDID_ALLOWED>
<GEN_ALLOWED>0.0%</GEN_ALLOWED>
<DISALLOWED>0.0%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>98.8%</MOST_FAVORED>
<ALLOWED>1.1%</ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>14A-16A,21A-24A,27A-37A,40A-44A,46A-63A,89A-95A,100A-146A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>13A-16A,21A-24A,27A-37A,40A-63A,89A-95A,100A-145A</SEL_RES>

</SUMMARY>
