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

<DISTANCE_CONSTRAINTS>
<TOTAL>979</TOTAL>
<INTRA>144</INTRA>
<SEQUENTIAL>359</SEQUENTIAL>
<MEDIUM>207</MEDIUM>
<LONG>269</LONG>
<NUM_PER_RES>12.9</NUM_PER_RES>
</DISTANCE_CONSTRAINTS>

<HBOND_CONSTRAINTS>
<TOTAL>31</TOTAL>
<LONG>19 </LONG>
</HBOND_CONSTRAINTS>
<DIHEDRAL_CONSTRAINTS>81</DIHEDRAL_CONSTRAINTS>

<TOTAL_CONSTRAINTS_ALL>1091</TOTAL_CONSTRAINTS_ALL>

<CONSTRAINTS_PER_RESIDUE_ALL>14.4</CONSTRAINTS_PER_RESIDUE_ALL>
<CONSTRAINTS_PER_RESIDUE_LR>3.8</CONSTRAINTS_PER_RESIDUE_LR>
<STRUCTURES_COMPUTED>currently unknown</STRUCTURES_COMPUTED>
<STRUCTURES_USED>20</STRUCTURES_USED>
<DIST_VIOLATIONS>
<GROUP1>1.8</GROUP1>
<GROUP2>0.5</GROUP2>
<GROUP3>0.4</GROUP3>
<RMS_DIST_VIOL>0.05</RMS_DIST_VIOL>
<MAX_DIST_VIOL>2.12</MAX_DIST_VIOL>
</DIST_VIOLATIONS>
<DIHEDRAL_VIOLATIONS>
<GROUP1>1.95</GROUP1>
<GROUP2>1.3</GROUP2>
<RMS_DIHEDRAL_VIOL>2.51</RMS_DIHEDRAL_VIOL>
<MAX_DIHEDRAL_VIOL>46.80</MAX_DIHEDRAL_VIOL>
</DIHEDRAL_VIOLATIONS>
<RPF>
<RECALL>0.99</RECALL><PRECISION>0.927</PRECISION><F_MEASURE>0.957</F_MEASURE><DP_SCORE>0.861</DP_SCORE>
</RPF>
<RMSD>
<ALL>
<BACKBONE_ATOMS>3.8</BACKBONE_ATOMS>
<HEAVY_ATOMS>4.5</HEAVY_ATOMS>
</ALL>
<ORDERED>
<BACKBONE_ATOMS>0.7</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.2</HEAVY_ATOMS>
</ORDERED>
<SELECTED>
<BACKBONE_ATOMS>0.7</BACKBONE_ATOMS>
<HEAVY_ATOMS>1.2</HEAVY_ATOMS>
</SELECTED>
</RMSD>
<QFACTORS>
<MEAN_SCORE>
<PROCHECK_G_PHI_PSI>-0.58</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-0.48</PROCHECK_G_ALL>
<VERIFY3D>0.30</VERIFY3D>
<PROSAII_NEG>0.33</PROSAII_NEG>
<MAGE_CLASH>17.12
</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>0.0252</VERIFY3D>
<PROSAII_NEG>0.0845</PROSAII_NEG>
<MAGE_CLASH>2.9014
</MAGE_CLASH>
</STD_DEVIATION>
<ZSCORE>
<PROCHECK_G_PHI_PSI>-1.97</PROCHECK_G_PHI_PSI>
<PROCHECK_G_ALL>-2.84</PROCHECK_G_ALL>
<VERIFY3D>-2.57</VERIFY3D>
<PROSAII_NEG>-1.32</PROSAII_NEG>
<MAGE_CLASH>-1.41
</MAGE_CLASH>
</ZSCORE>
</QFACTORS>
<GLM_RMSD>1.29
</GLM_RMSD>
<RAMACHANDRAN>
<MOST_FAVORED>82.8%</MOST_FAVORED>
<ADDID_ALLOWED>17.0%</ADDID_ALLOWED>
<GEN_ALLOWED>0.1%</GEN_ALLOWED>
<DISALLOWED>0.1%</DISALLOWED>
</RAMACHANDRAN>
<MOLRAMA>
<MOST_FAVORED>95%</MOST_FAVORED>
<ALLOWED>4.6%</ALLOWED>
<DISALLOWED>0.4%</DISALLOWED>
</MOLRAMA>
<CONS_VIO_OPT>sum over r^-6</CONS_VIO_OPT>
<ORD_RES>1A-13A,18A-29A,32A-63A</ORD_RES>
<SEL_RES_DESC>User defined residues</SEL_RES_DESC>
<SEL_RES>1A-13A,18A-29A,32A-63A</SEL_RES>

</SUMMARY>
