// Zip up hairpin 191-199 189-201 187-203 Constraint 1495 1633 2.0 2.7 3.2 // N F187 O L203 Constraint 1504 1627 2.0 2.7 3.2 // O F187 N L203 Constraint 1514 1620 2.0 2.7 3.2 // N G189 O Y201 Constraint 1516 1610 2.0 2.7 3.2 // O G189 N Y201 Constraint 1527 1600 2.0 2.7 3.2 // N H191 O A199 Constraint 1535 1597 2.0 2.7 3.2 // O H191 N A199 // // Try to keep the last strand in place, even though there is a // // missing strand from the other chain of the dimer. // // // use constraints on CB atoms // Constraint 1305 1488 10.3 10.876 11.2 // CBs R164 K186 // Constraint 1316 1497 11.8 12.149 12.5 // CBs I165 F187 // Constraint 1324 1508 8.3 8.692 9.0 // CBs M166 L188 // Constraint 1331 1515 10.1 10.441 10.8 // CAs F167 G189 // Constraint 1343 1520 8.0 8.326 8.7 // CBs D168 E190 // Taking out constraints for starnd 162-167 // Let's let the middle "missing" strand be replaced by the extra // hairpin strand //Constraint 1316 1629 3 5.12 7 // CBs I165 L203 //Constraint 1323 1624 3 5.12 7 // CBs M166 A202 //Constraint 1332 1612 3 5.12 7 // CBs F167 Y201 //Constraint 1343 1604 3 5.12 7 // CBs D168 L200 //CB constraints to keep the central sheet intact Constraint 330 775 3 5.12 7 // CBs Y43 S97 Constraint 341 770 3 5.12 7 // CAs G44 G96 Constraint 346 763 3 5.12 7 // CBs L45 I95 Constraint 354 755 3 5.12 7 // CBs R46 L94 Constraint 365 748 3 5.12 7 // CBs V47 P93 // THESE ARE SHIFTED RELATIVE TO T0152-1i21A alignment // (T0152-1i21A alignment hbonds P93-E107 I95-Y105 S97-D102 S97-T101) // Constraint 748 869 3 5.12 7 // CBs P93 Y109 // Constraint 755 861 3 5.12 7 // CBs L94 L108 // Constraint 763 852 3 5.12 7 // CBs I95 E107 // Constraint 770 843 3 5.12 7 // CAs G96 L106 // Constraint 775 832 3 5.12 7 // CBs S97 Y105 // Constraint 780 827 3 5.12 7 // CAs W98 G104 Constraint 748 851 3 5.12 7 // CBs P93 E107 Constraint 755 844 3 5.12 7 // CBs L94 L106 Constraint 763 832 3 5.12 7 // CBs I95 Y105 // THE REGISTER FOR THESE LOOKS WRONG ALSO // (T0152-1i21A alignment hbonds G104-H130 L106-G128 L108-Y125 W110-D123 // Constraint 868 1033 3 5.12 7 // CAs Y109 G128 // Constraint 861 1038 3 5.12 7 // CBs L108 L129 // Constraint 852 1046 3 5.12 7 // CBs E107 H130 // Constraint 844 1056 3 5.12 7 // CBs L106 A131 // Constraint 832 1061 3 5.12 7 // CBs Y105 A132 // Constraint 827 1065 3 5.12 7 // CAs G104 I133 // May have to chose between the next two sets to remove a bulge Constraint 861 1026 3 5.12 7 // CBs L108 L127 Constraint 851 1033 3 5.12 7 // CAs E107 G128 Constraint 844 1038 3 5.12 7 // CBs L106 L129 Constraint 832 1046 3 5.12 7 // CBs Y105 H130 Constraint 827 1055 3 5.12 7 // CAs G104 A131 //Taking out these constraints // Attach Y43-V47 antiparallel to P93-W98 //Constraint 340 771 2.0 2.7 3.2 // N G44 O G96 //Constraint 342 769 2.0 2.7 3.2 // O G44 N G96 //Constraint 352 759 2.0 2.7 3.2 // N R46 O L94 //Constraint 361 753 2.0 2.7 3.2 // O R46 N L94