.O-VERSION TO version 8.0.12 .MENU_MAJOR_NAME CLAssorted_1 Draw_Mol O_heap_1 Sketch Lsq_align Assorted_2 Map Slider Refi Lego Manip Bones FastMap Assorted_3 Sam RSR O_heap_2 Paint_mol Note QMap Trig Assorted_4 Select Symmetry Plot Grab Utility Patterson Mutate Mask Odalisque Trace Mol_replace Object_1 Object_2 Object_3 Object_4 Object_5 .MENU_MINOR_NAME CCentre_ID Terminal_ID Wait_ID Stop Yes No Clear_flags Save_DB Clear_ID Object_name Molecule_namCa_zone Zone Cover_sphereSphere_centrEnd_object Delete_objecConnect_File Directory Db_create Db_delete Read_formattWrite_formatDb_Table_res Db_Set_data Db_Set_zone Db_Set_atom Sketch_setupSketch_type Sketch_objecSketch_add Sketch_undo Sketch_auto Sketch_stickSketch_cpk Sketch_light Lsq_explicitLsq_improve Lsq_object Lsq_moleculeLsq_Paired_a Menu_controlSymbols O_setup Help Stereo Spawn $ Rot_Trans_ObMap_File Map_Object Map_ParameteMap_Atom_CenMap_Xyz_CentMap_Active_CMap_Draw Map_InformatMap_Cache Map_cover Slider_SetupSlider_guessSlider_show Slider_displSlider_combiSlider_lego Sprout_sst Sprout_auto Build_guess Build_show Refi_generatRefi_zone Refi_fix_atoRefI_clear_aRefi_clear_gRefi_continuRefi_statistRefi_patch Refi_init Lego_setup Lego_ca Lego_bones Lego_Auto_MCLego_Side_ChLego_Auto_SCLego_loop Move_atom Move_zone Move_fragmenFlip_peptideMove_object Tor_residue Tor_general Build_molecuBuild_residuBuild_rotomeBone_setup Bone_draw Bone_redefinBone_Ca_Id Bone_repeat Bone_skip Bond_break Bond_make Bone_mask Bone_Ca_zoneFm_setup Fm_file Fm_draw Fm_zap Sprout_setupSST_build Fm_rsr_groupFm_rsr_rotamFm_rsr_torsiFm_local_aveCentre_atom Centre_Xyz Backup_DB Message Dial_box Draw_object Dial_previouDial_next Rotate_pictuCPK_object Sam_atom_in Sam_atom_outSam_list_seqSam_init_db Water_init Water_add Water_pekpikMerge_atoms Sam_rename RSR_setup RSR_map RSR_scale RSR_zone RSR_rigid RSR_rotamer RSR_dgnl RSR_dihedralRSR_contours Rot_trans_dbArith_db Copy_db Db_kill Db_statisticDb_set_group Paint_properPaint_ramp Paint_case Paint_zone Paint_selectPaint_objectPaint_obj_zoPaint_obj_atPaint_colourPaint_map Note_setup Note_name Note_object Note_id_add Note_xyz_addNote_sphere Qmap_setup Qmap_file Qmap_draw Qmap_zap Water_tidy Water_Bsort Skeleton Dist_define Trig_reset Trig_refreshNeighbour_atNeighbour_reHbonds_mc Hbonds_all Phi_Psi Angle_define Screen_colouSpin Print Bell_ring If_yes_no Centre_zone Template Centre_next Centre_previQuit Select_on Select_off Select_propeSelect_visibSelect_inver Symm_setup Symm_sphere Symm_object Symm_cell Plot_setup Plot Plot_on Plot_off Grab_atom Grab_group Grab_residueGrab_fragmenSST_combine SST_trim Window_open SST_reverse SST_merge Grab_build Pep_Flip RS_fit YASSPA EZD_map EZD_draw RSC_fit PDB_read PDB_write ASA_display Patt_setup Patt_cross Patt_move Mutate_replaMutate_deletMutate_inser Mask_read Mask_write Mask_setup Mask_on Mask_off Mask_contourMask_object NCS_mask_makNCS_mask_wriNCS_mask_edi Trace_setup Trace_prune Baton_build Trace_fill_CTrace_sphereBaton_mode Bone_prune Bone_undo Bone_excise Bone_branch MR_setup MR_rt Build_sliderBuild_ed_rotBuild_ed_looBuild_ed_to Redraw_objecSST_extend Sprout_peptiBuild_ed_resSprout_2tracBuild_ed_groBuild_nucleuVisible_objePDB_kill NCS_operatorNCS_average .MENU_COLOUR I&**UU***UU***UU***UU.MENU_DISPLAYED I&.MENU_VISIBLE I&.MENU_INTEGER I &-U .MENU_REAL R?J=q?L.PARENT_MENU T//origin -1.0 .85 pane_size .250 0.05 step 1 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Controls text Display text Graph text Rebuild text Bones text Density text Menus child 1 controls child 2 display child 3 graph child 4 rebuild child 5 bones child 6 density child 7 what_menu /.CONTROLS Tccorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Yes text No text Centre on atom text Clear text text Clear flags text Save text Stop text Quit text Dials previous text Dials next c.DISPLAY Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Molecule name text Ca atoms text Sphere atoms text Sphere ID text All atoms text Objects on text Objects off text Delete object text Paint mol. text Sketch mol. text Sequence child 1 molecule_display child 8 object_display child 9 paint_display child 10 sketch_display child 11 sequence_display .SKETCH_DISPLAY T//origin -0.7 .50 pane_size .450 0.05 step 100 moveable colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Sketch text Sticks text Balls small text Balls VdW text Cartoon 2ry colours text Cartoon atom colours text Add tapeworm text Add ribbon text Add rattler text Add arrow text Add cylinder text Add spiral text Undo /.PAINT_DISPLAY T--origin -0.7 .50 pane_size .320 0.05 step 100 moveable colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Paint text Paint by atom text Paint red->blue text Paint blue->red text Paint by B text Paint object text Paint obj. zone text Paint obj. atom colour_text red text red colour_text yellow text yellow colour_text green text green colour_text blue text blue colour_text magenta text magenta colour_text cyan text cyan colour_text white text white colour_text magenta -.OBJECT_DISPLAY Torigin -0.7 .50 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable .MOLECULE_DISPLAY Teeorigin -0.7 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green e.SEQUENCE_DISPLAY Torigin -0.7 .85 pane_size .500 0.7 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable .BATON_WINDOW Torigin 0.5 -0.7 pane_size .500 0.5 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable .REBUILD Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Grab .... text Torsion .... text Regularize ... text Database .... text Trig .... text Mutate .... child 1 rebuild_grab child 2 rebuild_tor child 3 rebuild_refi child 4 rebuild_db child 5 rebuild_trig child 6 rebuild_mut .REBUILD_GRAB Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Grab atom text Grab group text Grab fragment text Grab residue text Grab build d.REBUILD_TOR T11origin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text In Residue text General via bonds text Flip peptide text Show phi/psi 1.REBUILD_REFI Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Define zone text Continuous text Fix an atom text Clear an atom text Clear all group d.REBUILD_DB Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Rotamer to build text Rotamer to show text Define Zone text Auto main-chain text Auto side-chain d.REBUILD_TRIG Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Distance text Angle text Neigbour atom text Neighbour residue text Hb main-chain text Hb all .REBUILD_MUT Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Ala text Cys text Asp text Glu text Phe text Gly text His text Ile text Lys text Leu text Met text Asn text Pro text Gln text Arg text Ser text Thr text Val text Trp text Tyr text Delete .BONES Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Skeleton text Make bond text Break bond text Undo bond text Set to class text Grab atom text Add branch text Prune text Draw all text Draw main text Radius drawn text Symmetry text Baton mode child 1 bones_mol child 5 bones_class child 11 bones_radius child 12 bones_sym child 13 bones_baton .BONES_BATON Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Alpha helix text Beta strand text Sec. structure text Current skel. text Random d.BONES_SYM Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Object .BONES_RADIUS Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text 10 text 15 text 20 text 25 text 30 text 40 text 50 text 60 text 70 text 80 text 90 text 100 .BONES_CLASS Tccorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Class 1 text Class 2 text Class 3 text Class 4 text Class 5 text Class 6 text Class 7 text Class 8 text Class 9 text Class 10 c.BONES_MOL T11origin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Mol 1 text Mol 2 text Mol 3 text Mol 4 1.DENSITY T..origin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Q1 text Q2 text Q3 text Q4 text Q5 text Density Q1 text 2ry unit alph9 text Template text E.D. Fit text Helix tree child 1 density_1 child 2 density_2 child 3 density_3 child 4 density_4 child 5 density_5 child 6 density_maps child 7 density_templates child 8 density_tempact child 9 density_fitting ..DENSITY_1 Torigin -1.000 .85 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Radius text Level text Red text Green text Blue .DENSITY_2 Torigin -1.000 .85 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Radius text Level text Red text Green text Blue .DENSITY_3 Torigin -1.000 .85 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Radius text Level text Red text Green text Blue .DENSITY_4 Torigin -1.000 .85 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Radius text Level text Red text Green text Blue .DENSITY_5 Torigin -1.000 .85 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Radius text Level text Red text Green text Blue .DENSITY_MAPS Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Q1 text Q2 text Q3 text Q4 text Q5 d.DENSITY_TEMPLATES Tddorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Alpha 9 residues text Alpha 7 resdiues text Beta 7 residues text Beta 5 residues text RNA 5 residues d.DENSITY_TEMPACT Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Fit with A9 text Remove text Trim text Reverse text Merge text Combine SSTs text Extend SST .DENSITY_FITTING Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text RSR group text RSR rotamer text RSR torsion .WHAT_MENU Torigin -0.700 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Objects text User menu text Fake dials text Graphics child 1 object_menu child 2 user_menu child 3 dial_menu child 4 graphics_menu .OBJECT_MENU Torigin -0.4 .85 pane_size .300 0.05 step 25 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text A text SPH .USER_MENU Tddorigin -0.400 .80 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text User_menu text Yes text No text Save d.DIAL_MENU Torigin -0.350 .80 pane_size .450 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green moveable text Dials .GRAPHICS_MENU Torigin -0.400 .80 pane_size .600 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Stereo text Smooth text Depth @SPH_ID Tcentre_id wait_id mol $.id_m obj sph_id sph 10 end .GRAPH Tccorigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text Molecule text Y Db text X Db text Graph it text Ramachandran child 1 graph_mol child 2 graph_y child 3 graph_x child 4 graph_graph child 5 graph_rama c.GRAPH_MOL Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text ... .GRAPH_Y Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text ... .GRAPH_X Torigin -1.000 .85 pane_size .300 0.05 step 100 colour_background black colour_text magenta colour_inverse_background red colour_inverse_text green text ... .GRAPH_GRAPH Tmoveable origin -1.000 .85 pane_size 1. 1. step 100 colour_background dim_grey colour_text white colour_inverse_background midnight_blue colour_inverse_text orange text Graph .GRAPH_RAMA Tmoveable origin -1.000 .85 pane_size 1.00 1.00 step 100 colour_background dim_grey colour_text white colour_inverse_background midnight_blue colour_inverse_text orange text Rama .RAMA_AREAS RxBA NC*4pC 4HC4HC * C* B* B B pB ŒBŒBBŒBpBpŒBpB BpBH BH´ŒBHB BB B B BA AB BA  ABHBA ŒA BpBŒBpB p H  HpŒŒ´* * 4*Œ@ON_RAMA_PICK T33cen_atom ${.id_m} ${.id_r} ${.id_a} 3@ON_GRAPH_PICK T33cen_atom ${.id_m} ${.id_r} ${.id_a} 3@PT_BY_B T33paint_ramp atom_b ; blue 1 0 0 3@PT_BY_ATOM T33pai_case ; 4 6 7 8 16 yellow blue red green 3@PT_RED_BLUE T33paint_ramp ; ; red blue 3@PT_BLUE_RED T33paint_ramp ; ; blue red 3@ON_TRACE_DRAW T22mol trace sel_off trace ; sel_prop residue_traced = 1 on sel_vis db_kill trace_connectivity zon ; end 2@ON_TRACE_DRAW_CA T22mol trace sel_off trace ; sel_prop residue_traced = 1 on sel_vis db_kill trace_connectivity ca ; end 2@ON_BATON_YES T33fm_dr ; 3@ON_ESCAPE Tffprint "quit, nothing saved" quit f.OGL_LIGHT R 0>>? >A@?@>L?fff?A†0.BOX1 I  .BOX2 I  .BOX3 I   .BOX4 I  .BOX5 I   .ACTIVE_CENTRE R AZA/AM .ACTIVE_COLOUR I.ACTIVE_COLOUR_NAME Tgreen .SINGLE_ATOM Tbegin single_atom colour white M 0.2 0 0 L -0.2 0 0 M 0 0.2 0 L 0 -0.2 0 M 0 0 0.2 L 0 0 -0.2 end_object .MOVING_ATOM Tbegin moving_atom colour magenta M 0.2 0 0 L -0.2 0 0 M 0 0.2 0 L 0 -0.2 0 M 0 0 0.2 L 0 0 -0.2 end_object RSR_DICT_ALA TCA C O N+ CB RSR_DICT_ARG TCA C O N+ CB CG CD NE CZ NH1 NH2 RSR_DICT_ASN TCA C O N+ CB CG OD1 ND2 RSR_DICT_ASP TCA C O N+ CB CG OD1 OD2 RSR_DICT_CYS TCA C O N+ CB SG RSR_DICT_CYH TCA C O N+ CB SG RSR_DICT_GLN TCA C O N+ CB CG CD OE1 NE2 RSR_DICT_GLU TCA C O N+ CB CG CD OE1 OE2 RSR_DICT_GLY TGGCA C O N+ GRSR_DICT_HIS TCA C O N+ CB CG ND1 CD2 NE2 CE1 RSR_DICT_ILE TCA C O N+ CB CG1 CG2 CD1 RSR_DICT_LEU TCA C O N+ CB CG CD1 CD2 RSR_DICT_LYS TCA C O N+ CB CG CD CE NZ RSR_DICT_MET TCA C O N+ CB CG SD CE RSR_DICT_PHE TCA C O N+ CB CG CD1 CD2 CE1 CE2 CZ RSR_DICT_PRO TCA C O N+ CB CG CD RSR_DICT_SER TCA C O N+ CB OG RSR_DICT_THR TCA C O N+ CB OG1 CG2 RSR_DICT_TRP TCA C O N+ CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 RSR_DICT_TYR TCA C O N+ CB CG CD1 CD2 CE1 CE2 CZ OH RSR_DICT_VAL TCA C O N+ CB CG1 CG2 RSR_DICT_MG TGGMG G.TORSION_INFORMATION TRESIDUE ALA TORSION PHI -57. C- N CA C CB C O N+ TORSION PSI -47 N CA C N+ O N+ RESIDUE ARG TORSION PHI -57. C- N CA C CB C O CG CD NE CZ NH1 NH2 N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD NE CZ NH1 NH2 TORSION CHI2 180. CA CB CG CD CD NE CZ NH1 NH2 TORSION CHI3 180. CB CG CD NE NE CZ NH1 NH2 TORSION CHI4 180. CG CD NE CZ CZ NH1 NH2 RESIDUE CYS TORSION PHI -57. C- N CA C CB C O SG N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB SG SG RESIDUE CYH TORSION PHI -57. C- N CA C CB C O SG N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB SG SG RESIDUE ASN TORSION PHI -57. C- N CA C CB C O CG OD1 ND2 N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG OD1 ND2 TORSION CHI2 0. CA CB CG OD1 OD1 ND2 RESIDUE ASP TORSION PHI -57. C- N CA C CB C O CG OD1 OD2 N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG OD1 OD2 TORSION CHI2 0. CA CB CG OD1 OD1 OD2 RESIDUE GLU TORSION PHI -57. C- N CA C CB C O CG CD OE1 OE2 N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD OE1 OE2 TORSION CHI2 180. CA CB CG CD CD OE1 OE2 TORSION CHI3 0. CB CG CD OE1 OE1 OE2 RESIDUE GLN TORSION PHI -57. C- N CA C CB C O CG CD OE1 NE2 N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD OE1 NE2 TORSION CHI2 180. CA CB CG CD CD OE1 NE2 TORSION CHI3 0. CB CG CD OE1 OE1 NE2 RESIDUE GLY TORSION PHI -57. C- N CA C C O N+ TORSION PSI -47. N CA C N+ O N+ RESIDUE HIS TORSION PHI -57. C- N CA C CB CG ND1 CD2 CE1 NE2 C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG ND1 CD2 CE1 NE2 TORSION CHI2 -60. CA CB CG ND1 ND1 CD2 CE1 NE2 RESIDUE ILE TORSION PHI -57. C- N CA C CB CG1 CD1 CG2 C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG1 CG1 CD1 CG2 TORSION CHI2 180. CA CB CG1 CD1 CD1 RESIDUE LEU TORSION PHI -57. C- N CA C CB CG CD1 CD2 C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD1 CD2 TORSION CHI2 180. CA CB CG CD1 CD1 CD2 RESIDUE LYS TORSION PHI -57. C- N CA C CB C O CG CD CE NZ N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD CE NZ TORSION CHI2 180. CA CB CG CD CD CE NZ TORSION CHI3 180. CB CG CD CE CE NZ TORSION CHI4 180. CG CD CE NZ NZ RESIDUE MET TORSION PHI -57. C- N CA C CB C O CG SD CE N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG SD CE TORSION CHI2 -60. CA CB CG SD SD CE TORSION CHI3 -60. CB CG SD CE CE RESIDUE PHE TORSION PHI -57. C- N CA C CB CG CD1 CD2 CE1 CE2 CZ C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD1 CD2 CE1 CE2 CZ TORSION CHI2 -90. CA CB CG CD1 CD1 CD2 CE1 CE2 CZ RESIDUE PRO TORSION PSI -47 N CA C N+ O N+ RESIDUE SER TORSION PHI -57. C- N CA C CB C O OG N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB OG OG RESIDUE THR TORSION PHI -57. C- N CA C CB C O OG1 CG2 N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 -60. N CA CB OG1 OG1 CG2 RESIDUE TYR TORSION PHI -57. C- N CA C CB CG CD1 CD2 CE1 CE2 CZ OH C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD1 CD2 CE1 CE2 CZ OH TORSION CHI2 -90. CA CB CG CD1 CD1 CD2 CE1 CE2 CZ OH RESIDUE TRP TORSION PHI -57. C- N CA C CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 C O N+ TORSION PSI -47. N CA C N+ O N+ TORSION CHI1 -60. N CA CB CG CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 TORSION CHI2 -90. CA CB CG CD1 CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 RESIDUE VAL TORSION PHI -57. C- N CA C CB C O CG1 CG2 N+ TORSION PSI -47 N CA C N+ O N+ TORSION CHI1 60. N CA CB CG1 CG1 CG2 ALPHA_ATOM_XYZ Ri@lAg?}AF@hAqOAG@KCAw7LA?|AuA =@kdZAB@VAjA@"A~`Ap@v5?AAj@^RApA @!7LAqAѰ!@SA\Ar@AĜA@`AA߾w@OA`rAo@DAKƨAӮ@';dAClAS?AAۣBC 7Aƨ?wB>AbN&+B2AĜX B.AbN.{B2AVB6FAj1B,\)AsoB(aHA33NB)ȴA9-B/ȴA녾B2mA{?B.mA?wB*vA?IB4ZAH?B8LA5??+B6=Aț?r-B=LA?lB:BA>BAxAÅ??wB?Aͼj>bNBCTA`YB1A^?wB.A? B/%A@ZB3$A@r-BETA_ATOM_B R(A+33A!A A$AAffA(A(A9A&ffA9A.ffA AfffAA33AAffA33AffAA33AA!AA 33A@ffA A 33A 33A33AA$A#33AIA A 33AABETA_ATOM_WT R(????????????????????????????????????????BETA_ATOM_Z I(BETA_ATOM_NAME C(N CA C O CB CG CD OE1 OE2 N CA C O CB CG SD CE N CA C O CB CG1 CG2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH N CA C O BETA_ATOM_SELECT I(BETA_RESIDUE_NAME C1 2 3 4 5 BETA_RESIDUE_TYPE CGLU MET VAL TYR GLY BETA_RESIDUE_POINTERS I ( $%((BETA_RESIDUE_CG RPB( AĜ@gHB8r?[ۡ???>??%>(>(>???>>>>U??><>><>>>H2?L>> D?a><>>><>>>r??[ۡ>m>m>m>m>m>m?a> D> D> D?a> D?L>>H2?[ۡ?[ۡ>r?@?@?@???[ۡ>r?@?@?@>><>???X?X?(m?(m?(m?(m?(m?(m?G?G?H2?L>H2???a> D>>H2?L?>H2>H2?L>?a> D?j?j?-?>r?[ۡ>>U>>?>?>r?[ۡ?[ۡ?[ۡ>r?><><>> D> D?a> D> D?a?L>H2>H2?>?[ۡ>r?[ۡ?G?U>>> D?a>?a>> D>H2??L>??>> D>?a?[ۡ?>r?X???X?-?j?j>><>?L>H2??X?X???|?|?|????L>H2T.MESSAGE_TEMPLATE Tqq%MOLNAM %RESNAM %Restyp %ATMNAM, xyz = atom_xyz ; B = atom_b ; Z = atom_z atom_bone ; residue_2ry_struc qDI_ATOM_XYZ Rx@"A~`Ap@v5?AAj@^RApA @!7LAqAѰ!@SA\Ar@OA`rAo@DAKƨAӮ@';dAClAS?A in it Object does not exist Text data block index error Error in free format read routines Atom not in residue Slot not available for screen A-D Could not get matrix from display Could not get translation from display Could not get slab from display Cnxlnk error Map file does not exist Size mis-match Not enough space allocated in passed array Unknown operator Zero length datablock Null filename File already exists Can't allocate dynamic memory Colour name not in database Extent of box not within map limits Error saving copy of zone Error restoring copy of zone Can't open dictionary key table Problems reading/writing dictionary key table Problems reading/writing dictionary index table Dictionary not found Dictionary index error TP index out of range TP index already used TP not open Dictionary key not found Picking was cancelled No such property 56 57 58 59 I can't recover. Don't worry, be happy! 61 62 63 Could not open socket Could not write to socket No free socket slots Socket not open Could not close socket Could not read from socket Error polling socket Unknown tcp service Must specify service or port Host unknown Can't create tcp socket Socket connection failed Socket iostream select error 77 78 Inconsistency in molecular datastructure Programmer error. Email bug-report to alwyn@xray.b .DEFAULT_FORMATS T??.lsq_rt_* (3e14.5) .gs_real (5e14.5) .sym_rt_* (3e14.5) ?.LSQ_RT_IDENT R 0???0.BONDS_ANGLES Thhresidue PEP centre CA main-chain CA C O N* CA* ------------------------------------------------------------------------ residue ALA centre CA ATOM N CA C O CB fragment_all N CA C O CB fragment_mc N CA C O CB fragment_sc CB main-chain N CA C O CB side-chain CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. torsion PHI C- N CA C CB C O torsion PSI* N CA C O O connect_all - N CA C + connect_all CA CB connect_all C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.521 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.400 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue ARG centre CA ATOM N CA C O CB CG CD NE CZ NH1 NH2 fragment_all N CA C O CB CG CD NE CZ NH1 NH2 fragment_mc N CA C O CB fragment_sc CB CG CD NE CZ NH1 NH2 side-chain CB CG CD NE CZ NH1 NH2 main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD NE chi4 CG CD NE CZ chi5 CD NE CZ NH1 rotamer R44% chi1 -60. chi2 -170. chi3 180. chi4 180. chi5 0. rotamer R27% chi1 -170. chi2 -170. chi3 180. chi4 180. chi5 0. rotamer R11% chi1 -60. chi2 -70. chi3 180. chi4 180. chi5 0. rotamer R8% chi1 70. chi2 -170. chi3 180. chi4 180. chi5 0. rotamer R5% chi1 -170. chi2 70. chi3 180. chi4 180. chi5 0. torsion PHI C- N CA C CB C O CG CD NE CZ NH1 NH2 torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG CD NE CZ NH1 NH2 torsion CHI2 CA CB CG CD CD NE CZ NH1 NH2 torsion CHI3 CB CG CD NE NE CZ NH1 NH2 torsion CHI4 CG CD NE CZ CZ NH1 NH2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD NE CZ NH1 CONNECT_ALL CZ NH2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance CD CG 1.520 0.02 bond_distance NE CD 1.460 0.02 bond_distance CZ NE 1.329 0.02 bond_distance NH2 CZ 1.326 0.02 bond_distance NH1 CZ 1.326 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle CD CG CB 111.300 2.0 bond_angle NE CD CG 112.000 2.0 bond_angle CZ NE CD 124.200 2.0 bond_angle NH2 CZ NE 120.000 2.0 bond_angle NH1 CZ NE 120.000 2.0 bond_angle NH1 CZ NH2 120.000 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N 180.000 20. torsion_flexible CD CG CB CA 180.000 20. torsion_flexible NE CD CG CB 180.000 20. torsion_flexible CZ NE CD CG 180.000 20. torsion_fixed NE CZ NH1 NH2 180.000 2.0 torsion_fixed NH1 CZ NE CD 0.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue ASN centre CA ATOM N CA C O CB CG OD1 ND2 fragment_all N CA C O CB CG OD1 ND2 fragment_mc N CA C O CB fragment_sc CB CG OD1 ND2 side-chain CB CG OD1 ND2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG OD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer N33% chi1 -60. chi2 -40. rotamer N17% chi1 -60. chi2 140. rotamer N21% chi1 -170. chi2 0. rotamer N12% chi1 70. chi2 0. rotamer N7% chi1 -170. chi2 -150. torsion PHI C- N CA C CB C O CG OD1 ND2 torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG OD1 ND2 torsion CHI2 CA CB CG OD1 OD1 ND2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG OD1 CONNECT_ALL CG ND2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.516 0.02 bond_distance OD1 CG 1.231 0.02 bond_distance ND2 CG 1.328 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 112.600 2.0 bond_angle OD1 CG CB 120.800 2.0 bond_angle ND2 CG CB 116.400 2.0 bond_angle ND2 CG OD1 122.800 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_fixed CB CG OD1 ND2 180.000 2.0 torsion_flexible CG CB CA N -60.000 20. torsion_flexible OD1 CG CB CA -40.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue ASP centre CA ATOM N CA C O CB CG OD1 OD2 fragment_all N CA C O CB CG OD1 OD2 fragment_mc N CA C O CB fragment_sc CB CG OD1 OD2 side-chain CB CG OD1 OD2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG OD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer D39% chi1 -60. chi2 -20. rotamer D14% chi1 -170. chi2 -20. rotamer D11% chi1 70. chi2 -20. torsion PHI C- N CA C CB C O CG OD1 OD2 torsion PSI* N CA C N+ O torsion CHI1 N CA CB CG CG OD1 OD2 torsion CHI2 CA CB CG OD1 OD1 OD2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG OD1 CONNECT_ALL CG OD2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.516 0.02 bond_distance OD1 CG 1.249 0.02 bond_distance OD2 CG 1.249 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 112.600 2.0 bond_angle OD1 CG CB 118.400 2.0 bond_angle OD2 CG CB 118.400 2.0 bond_angle OD2 CG OD1 123.200 2.0 bond_angle C CA N 111.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -600.000 20. torsion_fixed CB CG OD1 OD2 180.000 2.0 torsion_flexible OD1 CG CB CA -20.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue CYH centre CA ATOM N CA C O CB SG fragment_all N CA C O CB SG fragment_mc N CA C O CB fragment_sc CB SG side-chain CB SG main-chain N CA C O CB chi1 N CA CB SG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer C1% chi1 -60. rotamer C2% chi1 180. rotamer C3% chi1 60. TORSION PHI C- N CA C CB C O SG TORSION PSI* N CA C O O TORSION CHI1 N CA CB SG SG CONNECT_ALL - N CA C + CONNECT_ALL CA CB SG CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance SG CB 1.808 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle SG CB CA 114.400 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsion torsion_flexible SG CB CA N -60.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue CYS centre CA ATOM N CA C O CB SG fragment_all N CA C O CB SG fragment_mc N CA C O CB fragment_sc CB SG side-chain CB SG main-chain N CA C O CB chi1 N CA CB SG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer C55% chi1 -65. rotamer C28% chi1 -178. rotamer C16% chi1 63. TORSION PHI C- N CA C CB C O SG TORSION PSI* N CA C O O TORSION CHI1 N CA CB SG SG CONNECT_ALL - N CA C + CONNECT_ALL CA CB SG CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance SG CB 1.822 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle SG CB CA 114.400 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsion torsion_flexible SG CB CA N -65.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue GLN centre CA ATOM N CA C O CB CG CD OE1 NE2 fragment_all N CA C O CB CG CD OE1 NE2 fragment_mc N CA C O CB fragment_sc CB CG CD OE1 NE2 side-chain CB CG CD OE1 NE2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD OE1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer Q38% chi1 -60. chi2 180. chi3 0. rotamer Q20% chi1 -170. chi2 180. chi3 0. rotamer Q18% chi1 -60. chi2 -60. chi3 0. rotamer Q10% chi1 -170. chi2 70. chi3 0. rotamer Q5% chi1 70. chi2 -170. chi3 0. TORSION PHI C- N CA C CB C O CG CD OE1 NE2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD OE1 NE2 TORSION CHI2 CA CB CG CD CD OE1 NE2 TORSION CHI3 CB CG CD OE1 OE1 NE2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD OE1 CONNECT_ALL CD NE2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance CD CG 1.516 0.02 bond_distance OE1 CD 1.231 0.02 bond_distance NE2 CD 1.328 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle CD CG CB 112.600 2.0 bond_angle OE1 CD CG 120.800 2.0 bond_angle NE2 CD CG 126.400 2.0 bond_angle NE2 CD OE1 112.800 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA 180.000 20. torsion_flexible OE1 CD CG CB 0.000 20. torsion_fixed CG CD OE1 NE2 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue GLU centre CA ATOM N CA C O CB CG CD OE1 OE2 fragment_all N CA C O CB CG CD OE1 OE2 fragment_mc N CA C O CB fragment_sc CB CG CD OE1 OE2 side-chain CB CG CD OE1 OE2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD OE1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer E34% chi1 -60. chi2 180. chi3 0. rotamer E23% chi1 -170. chi2 180. chi3 0. rotamer E15% chi1 -60. chi2 -60. chi3 0. rotamer E8% chi1 -60. chi2 90. chi3 0. rotamer E7% chi1 -170. chi2 70. chi3 0. rotamer E6% chi1 70. chi2 -170. chi3 0. TORSION PHI C- N CA C CB C O CG CD OE1 OE2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD OE1 OE2 TORSION CHI2 CA CB CG CD CD OE1 OE2 TORSION CHI3 CB CG CD OE1 OE1 OE2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD OE1 CONNECT_ALL CD OE2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance CD CG 1.516 0.02 bond_distance OE1 CD 1.249 0.02 bond_distance OE2 CD 1.249 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle CD CG CB 112.600 2.0 bond_angle OE1 CD CG 118.400 2.0 bond_angle OE2 CD CG 118.400 2.0 bond_angle OE2 CD OE1 123.200 2.0 bond_angle C CA N 111.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA 180.000 20. torsion_flexible OE1 CD CG CB 0.000 20. torsion_fixed CG CD OE1 OE2 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue GLY centre CA ATOM N CA C O fragment_all N CA C O fragment_mc N CA C O CB fragment_sc CA main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. conformer aleft phi 50. psi 38. TORSION PHI C- N CA C C O O TORSION PSI* N CA C O O CONNECT_ALL - N CA C + CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.451 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle C CA N 111.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue HIS centre CA ATOM N CA C O CB CG ND1 CD2 CE1 NE2 fragment_all N CA C O CB CG ND1 CD2 CE1 NE2 fragment_mc N CA C O CB fragment_sc CB CG CD2 ND1 CE1 NE2 side-chain CB CG CD2 ND1 CE1 NE2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG ND1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer H30% chi1 -60. chi2 -70. rotamer H19% chi1 -60. chi2 100. rotamer H16% chi1 -170. chi2 80. rotamer H12% chi1 -170. chi2 -90. rotamer H8% chi1 -60. chi2 170. rotamer H7% chi1 70. chi2 -80. TORSION PHI C- N CA C CB CG ND1 CD2 CE1 NE2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG ND1 CD2 CE1 NE2 TORSION CHI2 CA CB CG ND1 ND1 CD2 CE1 NE2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG ND1 CE1 NE2 CONNECT_ALL CG CD2 NE2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.549 0.02 bond_distance CD2 CG 1.354 0.02 bond_distance ND1 CG 1.378 0.02 bond_distance CE1 ND1 1.321 0.02 bond_distance NE2 CE1 1.321 0.02 bond_distance CD2 NE2 1.374 0.02 bond_distance CG CD2 1.354 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 113.800 2.0 bond_angle CD2 CG CB 131.200 2.0 bond_angle ND1 CG CB 122.700 2.0 bond_angle ND1 CG CD2 106.100 2.0 bond_angle CE1 ND1 CG 109.300 2.0 bond_angle NE2 CE1 ND1 108.400 2.0 bond_angle CD2 NE2 CE1 109.000 2.0 bond_angle CG CD2 NE2 107.200 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible ND1 CG CB CA -70.000 20. torsion_fixed CB CG ND1 CD2 180.000 2.0 torsion_fixed CE1 ND1 CG CB 180.000 2.0 torsion_fixed NE2 CE1 ND1 CG 0.000 2.0 torsion_fixed CD2 NE2 CE1 ND1 0.000 2.0 torsion_fixed CG CD2 NE2 CE1 0.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue ILE centre CA ATOM N CA C O CB CG1 CG2 CD1 fragment_all N CA C O CB CG1 CG2 CD1 fragment_mc N CA C O CB fragment_sc CB CG1 CD1 CG2 side-chain CB CG1 CD1 CG2 main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG1 chi2 CA CB CG1 CD1 rotamer I58% chi1 -60. chi2 170. rotamer I14% chi1 -60. chi2 -60. rotamer I13% chi1 70. chi2 170. rotamer I7% chi1 -170. chi2 170. TORSION PHI C- N CA C CB CG1 CD1 CG2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG1 CG1 CD1 CG2 TORSION CHI2 CA CB CG1 CD1 CD1 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG1 CD1 CONNECT_ALL CB CG2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.540 0.02 bond_distance CG2 CB 1.521 0.02 bond_distance CG1 CB 1.530 0.02 bond_distance CD1 CG1 1.513 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 111.500 2.0 bond_angle CG2 CB CA 110.500 2.0 bond_angle CG1 CB CA 110.400 2.0 bond_angle CG1 CB CG2 110.400 2.0 bond_angle CD1 CG1 CB 113.800 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_fixed CA CB CG1 CG2 -123.000 2.0 torsion_flexible CG1 CB CA N -60.000 20. torsion_flexible CD1 CG1 CB CA 170.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue LEU centre CA ATOM N CA C O CB CG CD1 CD2 fragment_all N CA C O CB CG CD1 CD2 fragment_mc N CA C O CB fragment_sc CB CG CD1 CD2 side-chain CB CG CD1 CD2 main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD1 rotamer L54% chi1 -60. chi2 180. rotamer L27% chi1 -170. chi2 70. TORSION PHI C- N CA C CB CG CD1 CD2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 TORSION CHI2 CA CB CG CD1 CD1 CD2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD1 CONNECT_ALL CG CD2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.530 0.02 bond_distance CD1 CG 1.521 0.02 bond_distance CD2 CG 1.521 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 116.300 2.0 bond_angle CD1 CG CB 110.700 2.0 bond_angle CD2 CG CB 110.700 2.0 bond_angle CD2 CG CD1 110.700 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N 180.000 20. torsion_flexible CD1 CG CB CA 180.000 20. torsion_fixed CB CG CD1 CD2 123.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue LYS centre CA ATOM N CA C O CB CG CD CE NZ fragment_all N CA C O CB CG CD CE NZ fragment_mc N CA C O CB fragment_sc CB CG CD CE NZ side-chain CB CG CD CE NZ main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD CE chi4 CG CD CE NZ rotamer K42% chi1 -60. chi2 -170. chi3 180. chi4 180. rotamer K25% chi1 180. chi2 180. chi3 180. chi4 180. rotamer K14% chi1 -60. chi2 -70. chi3 180. chi4 180. rotamer K7% chi1 70. chi2 180. chi3 180. chi4 180. rotamer K6% chi1 170. chi2 70. chi3 180. chi4 180. TORSION PHI C- N CA C CB C O CG CD CE NZ TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD CE NZ TORSION CHI2 CA CB CG CD CD CE NZ TORSION CHI3 CB CG CD CE CE NZ TORSION CHI4 CG CD CE NZ NZ CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD CE NZ CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance CD CG 1.520 0.02 bond_distance CE CD 1.520 0.02 bond_distance NZ CE 1.489 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle CD CG CB 111.300 2.0 bond_angle CE CD CG 111.300 2.0 bond_angle NZ CE CD 111.900 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA -170.000 20. torsion_flexible CE CD CG CB 180.000 20. torsion_flexible NZ CE CD CG 180.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue MET centre CA ATOM N CA C O CB CG SD CE fragment_all N CA C O CB CG SD CE fragment_mc N CA C O CB fragment_sc CB CG SD CE side-chain CB CG SD CE main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG SD chi3 CB CG SD CE rotamer M36% chi1 -60. chi2 -170. chi3 70. rotamer M26% chi1 -60. chi2 -60. chi3 70. rotamer M17% chi1 -170. chi2 180. chi3 70. rotamer M9% chi1 -170. chi2 70. chi3 70. rotamer M7% chi1 70. chi2 -170. chi3 70. TORSION PHI C- N CA C CB C O CG SD CE TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG SD CE TORSION CHI2 CA CB CG SD SD CE TORSION CHI3 CB CG SD CE CE CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG SD CE CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance SD CG 1.803 0.02 bond_distance CE SD 1.791 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle SD CG CB 112.700 2.0 bond_angle CE SD CG 100.900 2.0 bond_angle C CA N 111.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 torsion_flexible CG CB CA N -60.000 20. torsion_flexible SD CG CB CA -170.000 20. torsion_flexible CE SD CG CB -70.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue MSE centre CA ATOM N CA C O CB CG SE CE fragment_all N CA C O CB CG SE CE fragment_mc N CA C O CB fragment_sc CB CG SE CE side-chain CB CG SE CE main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG SE chi3 CB CG SE CE rotamer M36% chi1 -60. chi2 -170. chi3 70. rotamer M26% chi1 -60. chi2 -60. chi3 70. rotamer M17% chi1 -170. chi2 180. chi3 70. rotamer M9% chi1 -170. chi2 70. chi3 70. rotamer M7% chi1 70. chi2 -170. chi3 70. TORSION PHI C- N CA C CB C O CG SE CE TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG SE CE TORSION CHI2 CA CB CG SD SE CE TORSION CHI3 CB CG SE CE CE CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG SE CE CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.520 0.02 bond_distance SE CG 1.950 0.02 bond_distance CE SE 1.951 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 114.100 2.0 bond_angle SE CG CB 112.7 2.0 bond_angle CE SE CG 98.9 2.0 bond_angle C CA N 111.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 torsion_flexible CG CB CA N -60.000 20. torsion_flexible SE CG CB CA -170.000 20. torsion_flexible CE SE CG CB -70.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue PHE centre CA ATOM N CA C O CB CG CD1 CD2 CE1 CE2 \ CZ fragment_all N CA C O CB CG CD1 CD2 CE1 CE2 \ CZ fragment_mc N CA C O CB fragment_sc CB CG CD1 CD2 CE1 CE2 CZ side-chain CB CG CD1 CD2 CE1 CE2 CZ main-chain N CA C O CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD1 rotamer F49% chi1 -60. chi2 90. rotamer F32% chi1 -170. chi2 90. rotamer F13% chi1 70. chi2 90. TORSION PHI C- N CA C CB CG CD1 CD2 CE1 CE2 CZ C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 CE1 CE2 CZ TORSION CHI2 CA CB CG CD1 CD1 CD2 CE1 CE2 CZ CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD1 CE1 CZ CONNECT_ALL CG CD2 CE2 CZ CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.502 0.02 bond_distance CD2 CG 1.384 0.02 bond_distance CD1 CG 1.384 0.02 bond_distance CE1 CD1 1.382 0.02 bond_distance CZ CE1 1.382 0.02 bond_distance CE2 CZ 1.382 0.02 bond_distance CD2 CE2 1.382 0.02 bond_distance CG CD2 1.382 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 113.800 2.0 bond_angle CD2 CG CB 120.700 2.0 bond_angle CD1 CG CB 120.700 2.0 bond_angle CD1 CG CD2 118.600 2.0 bond_angle CE1 CD1 CG 120.700 2.0 bond_angle CZ CE1 CD1 120.000 2.0 bond_angle CE2 CZ CE1 120.000 2.0 bond_angle CD2 CE2 CZ 120.000 2.0 bond_angle CG CD2 CE2 120.700 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 90.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 torsion_fixed CE1 CD1 CG CB 180.000 2.0 torsion_fixed CZ CE1 CD1 CG 0.000 2.0 torsion_fixed CE2 CZ CE1 CD1 0.000 2.0 torsion_fixed CD2 CE2 CZ CE1 0.000 2.0 torsion_fixed CG CD2 CE2 CZ 0.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue PRO centre CA ATOM N CA C O CB CG CD fragment_all N CA C O CB CG CD fragment_mc N CA C O CB fragment_sc CB CG CD side-chain CB CG CD main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG CD phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer P40% chi1 29. chi2 -29. rotamer P37% chi1 -19. chi2 39. rotamer P20% chi1 0. chi2 0. TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD TORSION CHI2 CA CB CG CD CD CONNECT_ALL - N CA C + CONNECT_ALL N CD CONNECT_ALL CA CB CG CD CONNECT_ALL C O bond_distance N C- 1.341 0.02 bond_distance CG CD 1.503 0.02 bond_distance CA N 1.466 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.492 0.02 bond_distance CD CG 1.503 0.02 bond_distance CD N 1.473 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.900 2.0 bond_angle CD N C- 125.000 2.0 bond_angle CG CD N 103.200 2.0 bond_angle CA N C- 122.600 2.0 bond_angle CB CA N 103.000 2.0 bond_angle CG CB CA 104.500 2.0 bond_angle CD CG CB 106.100 2.0 bond_angle C CA N 111.800 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible C N CA CD 180.000 20.0 torsion_fixed N CA C CB -117.000 2.0 torsion_flexible CG CB CA N 29.000 20.0 torsion_flexible CD CG CB CA -29.000 20.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -65.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue SER centre CA ATOM N CA C O CB OG fragment_all N CA C O CB OG fragment_mc N CA C O CB fragment_sc CB OG side-chain CB OG main-chain N CA C O CB chi1 N CA CB OG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer S45% chi1 63. rotamer S30% chi1 -63. rotamer S21% chi1 180. TORSION PHI C- N CA C CB C O OG TORSION PSI* N CA C O O TORSION CHI1 N CA CB OG OG CONNECT_ALL - N CA C + CONNECT_ALL CA CB OG CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance OG CB 1.417 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.700 2.0 bond_angle CB CA N 110.500 2.0 bond_angle OG CB CA 111.100 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 torsion_flexible OG CB CA N 63.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue THR centre CA ATOM N CA C O CB OG1 CG2 fragment_all N CA C O CB OG1 CG2 fragment_mc N CA C O CB fragment_sc CB OG1 CG2 side-chain CB OG1 CG2 main-chain N CA C O CB chi1 N CA CB OG1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer T46% chi1 -60. rotamer T43% chi1 61. rotamer T7% chi1 -173. TORSION PHI C- N CA C CB C O OG1 CG2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB OG1 OG1 CG2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB OG1 CONNECT_ALL CB CG2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG2 CB 1.521 0.02 bond_distance OG1 CB 1.433 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 111.500 2.0 bond_angle CG2 CB CA 110.500 2.0 bond_angle OG1 CB CA 109.600 2.0 bond_angle OG1 CB CG2 110.000 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 torsion_fixed CA CB OG1 CG2 -121.000 2.0 torsion_flexible OG1 CB CA N -60.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue TRP centre CA ATOM N CA C O CB CG CD1 CD2 NE1 CE2 \ CE3 CZ2 CZ3 CH2 fragment_all N CA C O CB CG CD1 CD2 NE1 CE2 \ CE3 CZ2 CZ3 CH2 fragment_mc N CA C O CB fragment_sc CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 side-chain CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG CD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer W38% chi1 -60. chi2 100. rotamer W15% chi1 180. chi2 80. rotamer W14% chi1 -170. chi2 -120. rotamer W10% chi1 -60. chi2 -10. rotamer W9% chi1 70. chi2 -80. rotamer W6% chi1 70. chi2 90. rotamer W5% chi1 -60. chi2 -80. torsion PHI C- N CA C CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 C O torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 torsion CHI2 CA CB CG CD1 CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD1 NE1 CONNECT_ALL CG CD2 CE2 NE1 CONNECT_ALL CD2 CE3 CZ3 CH2 CZ2 CE2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.498 0.02 bond_distance CD2 CG 1.433 0.02 bond_distance CD1 CG 1.365 0.02 bond_distance NE1 CD1 1.374 0.02 bond_distance CE2 NE1 1.370 0.02 bond_distance CZ2 CE2 1.394 0.02 bond_distance CD2 CE2 1.409 0.02 bond_distance CG CD2 1.433 0.02 bond_distance CE3 CD2 1.398 0.02 bond_distance CZ3 CE3 1.382 0.02 bond_distance CH2 CZ3 1.400 0.02 bond_distance CZ2 CH2 1.368 0.02 bond_distance CE2 CZ2 1.394 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 113.600 2.0 bond_angle CD2 CG CB 126.800 2.0 bond_angle CD1 CG CB 126.900 2.0 bond_angle CD1 CG CD2 106.300 2.0 bond_angle NE1 CD1 CG 110.200 2.0 bond_angle CE2 NE1 CD1 108.900 2.0 bond_angle CZ2 CE2 NE1 130.100 2.0 bond_angle CD2 CE2 NE1 107.400 2.0 bond_angle CG CD2 CE2 107.200 2.0 bond_angle CE3 CD2 CE2 118.800 2.0 bond_angle CZ3 CE3 CD2 118.600 2.0 bond_angle CH2 CZ3 CE3 121.100 2.0 bond_angle CZ2 CH2 CZ3 121.500 2.0 bond_angle CE2 CZ2 CH2 117.500 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 100.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 torsion_fixed NE1 CD1 CG CB 180.000 2.0 torsion_fixed CE2 NE1 CD1 CG 0.000 2.0 torsion_fixed NE1 CE2 CD2 CZ2 180.000 2.0 torsion_fixed CD2 CE2 NE1 CD1 0.000 2.0 torsion_fixed CE2 CD2 CE3 CG 180.000 2.0 torsion_fixed CE3 CD2 CE2 NE1 180.000 2.0 torsion_fixed CZ3 CE3 CD2 CE2 0.000 2.0 torsion_fixed CH2 CZ3 CE3 CD2 0.000 2.0 torsion_fixed CZ2 CH2 CZ3 CE3 0.000 2.0 torsion_fixed CE2 CZ2 CH2 CZ3 0.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue TYR centre CA ATOM N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH fragment_all N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH fragment_mc N CA C O CB fragment_sc CB CG CD1 CD2 CE1 CE2 CZ OH side-chain CB CG CD1 CD2 CE1 CE2 CZ OH main-chain N CA C O CB chi1 N CA CB CG chi2 CA CB CG CD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer Y48% chi1 -60. chi2 90. rotamer Y32% chi1 -170. chi2 90. rotamer Y14% chi1 70. chi2 90. TORSION PHI C- N CA C CB CG CD1 CD2 CE1 CE2 CZ OH C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 CE1 CE2 CZ OH TORSION CHI2 CA CB CG CD1 CD1 CD2 CE1 CE2 CZ OH CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG CD1 CE1 CZ OH CONNECT_ALL CG CD2 CE2 CZ CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.530 0.02 bond_distance CG CB 1.512 0.02 bond_distance CD2 CG 1.389 0.02 bond_distance CD1 CG 1.389 0.02 bond_distance CE1 CD1 1.382 0.02 bond_distance CZ CE1 1.378 0.02 bond_distance OH CZ 1.376 0.02 bond_distance CE2 CZ 1.378 0.02 bond_distance CD2 CE2 1.382 0.02 bond_distance CG CD2 1.389 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 110.500 2.0 bond_angle CG CB CA 113.900 2.0 bond_angle CD2 CG CB 120.800 2.0 bond_angle CD1 CG CB 120.800 2.0 bond_angle CD1 CG CD2 118.400 2.0 bond_angle CE1 CD1 CG 121.200 2.0 bond_angle CZ CE1 CD1 119.600 2.0 bond_angle OH CZ CE1 119.900 2.0 bond_angle CE2 CZ CE1 120.300 2.0 bond_angle CE2 CZ OH 119.800 2.0 bond_angle CD2 CE2 CZ 119.600 2.0 bond_angle CG CD2 CE2 121.200 2.0 bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 90.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 torsion_fixed CE1 CD1 CG CB 180.000 2.0 torsion_fixed CZ CE1 CD1 CG 0.000 2.0 torsion_fixed CE1 CZ CE2 OH 180.000 2.0 torsion_fixed CE2 CZ CE1 CD1 0.000 2.0 torsion_fixed CD2 CE2 CZ CE1 0.000 2.0 torsion_fixed CG CD2 CE2 CZ 0.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ residue VAL centre CA ATOM N CA C O CB CG1 CG2 fragment_all N CA C O CB CG1 CG2 fragment_mc N CA C O CB fragment_sc CB CG1 CG2 side-chain CB CG1 CG2 main-chain N CA C O CB chi1 N CA CB CG1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer V69% chi1 175. rotamer V19% chi1 -63. rotamer V7% chi1 66. TORSION PHI C- N CA C CB C O CG1 CG2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG1 CG1 CG2 CONNECT_ALL - N CA C + CONNECT_ALL CA CB CG1 CONNECT_ALL CB CG2 CONNECT_ALL C O bond_distance N C- 1.329 0.02 bond_distance CA N 1.458 0.02 bond_distance CB CA 1.540 0.02 bond_distance CG1 CB 1.521 0.02 bond_distance CG2 CB 1.521 0.02 bond_distance C CA 1.525 0.02 bond_distance O C 1.231 0.02 bond_angle N C- CA- 116.200 2.0 bond_angle CA N C- 121.200 2.0 bond_angle CB CA N 111.500 2.0 bond_angle CG1 CB CA 110.500 2.0 bond_angle CG2 CB CA 110.500 2.0 bond_angle CG1 CB CG2 110.5 2. bond_angle C CA N 111.200 2.0 bond_angle C CA CB 110.200 2.0 bond_angle O C CA 120.800 2.0 bond_angle O C N+ 123.000 2.0 !side-chain torsions torsion_fixed CA CB CG1 CG2 123.000 2.0 torsion_flexible CG1 CB CA N 175.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. ------------------------------------------------------------------------ RESIDUE HOH ATOM O fragment_all O CONNECT_ALL O O ------------------------------------------------------------------------ RESIDUE SOL ATOM OHH fragment_all OHH CONNECT_ALL OHH OHH ------------------------------------------------------------------------ residue NAD bond_distance N9A C8A 1.360 0.02 bond_distance C4A N9A 1.380 0.02 bond_distance C5A C4A 1.380 0.02 bond_distance N7A C5A 1.380 0.02 bond_distance C8A N7A 1.330 0.02 bond_distance N9A C8A 1.360 0.02 bond_distance N3A C4A 1.350 0.02 bond_distance C2A N3A 1.300 0.02 bond_distance N1A C2A 1.370 0.02 bond_distance C6A N1A 1.360 0.02 bond_distance N10A C6A 1.330 0.02 bond_distance C5A C6A 1.410 0.02 bond_distance C6A C5A 1.410 0.02 bond_distance N1A C6A 1.360 0.02 bond_distance C2A N1A 1.370 0.02 bond_distance C1R N9A 1.460 0.02 bond_distance O5R C1R 1.400 0.02 bond_distance C4R O5R 1.450 0.02 bond_distance C2R C1R 1.520 0.02 bond_distance O2R C2R 1.440 0.02 bond_distance C3R C2R 1.530 0.02 bond_distance O3R C3R 1.440 0.02 bond_distance C4R C3R 1.520 0.02 bond_distance O5R C4R 1.450 0.02 bond_distance C1R O5R 1.400 0.02 bond_distance C5R C4R 1.510 0.02 bond_distance O6R C5R 1.440 0.02 bond_distance PA O6R 1.600 0.02 bond_distance OP1A PA 1.480 0.02 bond_distance OP2A PA 1.480 0.02 bond_distance OP3 PA 1.560 0.02 bond_distance PN OP3 1.650 0.02 bond_distance OP1N PN 1.480 0.02 bond_distance OP2N PN 1.480 0.02 bond_distance O6Q PN 1.600 0.02 bond_distance C5Q O6Q 1.440 0.02 bond_distance C4Q C5Q 1.510 0.02 bond_distance O5Q C4Q 1.450 0.02 bond_distance C1Q O5Q 1.400 0.02 bond_distance C3Q C4Q 1.520 0.02 bond_distance O3Q C3Q 1.440 0.02 bond_distance C2Q C3Q 1.530 0.02 bond_distance O2Q C2Q 1.440 0.02 bond_distance C1Q C2Q 1.520 0.02 bond_distance O5Q C1Q 1.400 0.02 bond_distance C4Q O5Q 1.450 0.02 bond_distance N1N C1Q 1.470 0.02 bond_distance C6N N1N 1.390 0.02 bond_distance C5N C6N 1.360 0.02 bond_distance C4N C5N 1.400 0.02 bond_distance C3N C4N 1.420 0.02 bond_distance C2N C3N 1.370 0.02 bond_distance C2N N1N 1.350 0.02 bond_distance C3N C2N 1.370 0.02 bond_distance C4N C3N 1.420 0.02 bond_distance C5N C4N 1.400 0.02 bond_distance C7N C3N 1.580 0.02 bond_distance O1N C7N 1.220 0.02 bond_distance N2N C7N 1.350 0.02 bond_angle C4A N9A C8A 106.000 2.0 bond_angle C5A C4A N9A 106.000 2.0 bond_angle N7A C5A C4A 111.000 2.0 bond_angle C8A N7A C5A 104.000 2.0 bond_angle N9A C8A N7A 113.000 2.0 bond_angle N3A C4A N9A 127.000 2.0 bond_angle C2A N3A C4A 111.000 2.0 bond_angle N1A C2A N3A 129.000 2.0 bond_angle C6A N1A C2A 119.000 2.0 bond_angle N10A C6A N1A 119.000 2.0 bond_angle C5A C6A N1A 117.000 2.0 bond_angle C6A C5A C4A 117.000 2.0 bond_angle N1A C6A C5A 117.000 2.0 bond_angle C2A N1A C6A 119.000 2.0 bond_angle C1R N9A C8A 129.000 2.0 bond_angle O5R C1R N9A 111.000 2.0 bond_angle C4R O5R C1R 110.000 2.0 bond_angle C2R C1R N9A 113.000 2.0 bond_angle O2R C2R C1R 111.000 2.0 bond_angle C3R C2R C1R 103.000 2.0 bond_angle O3R C3R C2R 116.000 2.0 bond_angle C4R C3R C2R 100.000 2.0 bond_angle O5R C4R C3R 105.000 2.0 bond_angle C1R O5R C4R 110.000 2.0 bond_angle C5R C4R C3R 116.000 2.0 bond_angle O6R C5R C4R 110.000 2.0 bond_angle PA O6R C5R 119.000 2.0 bond_angle OP1A PA O6R 110.000 2.0 bond_angle OP2A PA O6R 110.000 2.0 bond_angle OP3 PA O6R 101.000 2.0 bond_angle PN OP3 PA 133.000 2.0 bond_angle OP1N PN OP3 110.000 2.0 bond_angle OP2N PN OP3 110.000 2.0 bond_angle O6Q PN OP3 101.000 2.0 bond_angle C5Q O6Q PN 119.000 2.0 bond_angle C4Q C5Q O6Q 110.000 2.0 bond_angle O5Q C4Q C5Q 109.000 2.0 bond_angle C1Q O5Q C4Q 110.000 2.0 bond_angle C3Q C4Q C5Q 116.000 2.0 bond_angle O3Q C3Q C4Q 115.000 2.0 bond_angle C2Q C3Q C4Q 100.000 2.0 bond_angle O2Q C2Q C3Q 108.000 2.0 bond_angle C1Q C2Q C3Q 103.000 2.0 bond_angle O5Q C1Q C2Q 106.000 2.0 bond_angle C4Q O5Q C1Q 110.000 2.0 bond_angle N1N C1Q C2Q 113.000 2.0 bond_angle C6N N1N C1Q 120.000 2.0 bond_angle C5N C6N N1N 113.000 2.0 bond_angle C4N C5N C6N 128.000 2.0 bond_angle C3N C4N C5N 113.000 2.0 bond_angle C2N C3N C4N 123.000 2.0 bond_angle C2N N1N C1Q 120.000 2.0 bond_angle C3N C2N N1N 120.000 2.0 bond_angle C4N C3N C2N 123.000 2.0 bond_angle C5N C4N C3N 113.000 2.0 bond_angle C7N C3N C2N 122.000 2.0 bond_angle O1N C7N C3N 120.000 2.0 bond_angle N2N C7N C3N 116.000 2.0 torsion_fixed C8A N9A C1R C4A 180.000 2.0 torsion_fixed N9A C4A N3A C5A 180.000 2.0 torsion_fixed C4A C5A C6A N7A 180.000 2.0 torsion_fixed C8A N7A C5A C4A 0.000 2.0 torsion_fixed N9A C8A N7A C5A 0.000 2.0 torsion_fixed N3A C4A N9A C8A 180.000 2.0 torsion_fixed C2A N3A C4A N9A 180.000 2.0 torsion_fixed N1A C2A N3A C4A 0.000 2.0 torsion_fixed C6A N1A C2A N3A 0.000 2.0 torsion_fixed N1A C6A C5A N10A 180.000 2.0 torsion_fixed C5A C6A N1A C2A 0.000 2.0 torsion_fixed C6A C5A C4A N9A 180.000 2.0 torsion_fixed N1A C6A C5A C4A 0.000 2.0 torsion_fixed C2A N1A C6A C5A 0.000 2.0 torsion_fixed N9A C1R C2R O5R 120.000 2.0 torsion_fixed C4R O5R C1R N9A -144.000 2.0 torsion_flexible C2R C1R N9A C8A 0.000 20. torsion_fixed C1R C2R C3R O2R 120.000 2.0 torsion_fixed C3R C2R C1R N9A 157.000 2.0 torsion_fixed C2R C3R C4R O3R 120.000 2.0 torsion_fixed C4R C3R C2R C1R -35.000 2.0 torsion_fixed C3R C4R C5R O5R 120.000 2.0 torsion_fixed C1R O5R C4R C3R 0.000 2.0 torsion_fixed C5R C4R C3R C2R -98.000 2.0 torsion_flexible O6R C5R C4R C3R 180.000 20. torsion_flexible PA O6R C5R C4R 180.000 20. torsion_fixed O6R PA OP3 OP1A -120.000 2.0 torsion_flexible OP2A PA O6R C5R 120.000 20. torsion_flexible OP3 PA O6R C5R 180.000 20. torsion_flexible PN OP3 PA O6R 180.000 20. torsion_fixed OP3 PN O6Q OP1N -120.000 2.0 torsion_flexible OP2N PN OP3 PA 120.000 20. torsion_flexible O6Q PN OP3 PA 180.000 20. torsion_flexible C5Q O6Q PN OP3 180.000 20. torsion_flexible C4Q C5Q O6Q PN 180.000 20. torsion_fixed C5Q C4Q C3Q O5Q -120.000 2.0 torsion_fixed C1Q O5Q C4Q C5Q 120.000 2.0 torsion_flexible C3Q C4Q C5Q O6Q 180.000 20. torsion_fixed C4Q C3Q C2Q O3Q -120.000 2.0 torsion_fixed C2Q C3Q C4Q C5Q -98.000 2.0 torsion_fixed C3Q C2Q C1Q O2Q -120.000 2.0 torsion_fixed C1Q C2Q C3Q C4Q -36.000 2.0 torsion_fixed C2Q C1Q N1N O5Q -120.000 2.0 torsion_fixed C4Q O5Q C1Q C2Q -24.000 2.0 torsion_fixed N1N C1Q C2Q C3Q 157.000 2.0 torsion_fixed C1Q N1N C2N C6N 180.000 2.0 torsion_fixed C5N C6N N1N C1Q 180.000 2.0 torsion_fixed C4N C5N C6N N1N 0.000 2.0 torsion_fixed C3N C4N C5N C6N 0.000 2.0 torsion_fixed C2N C3N C4N C5N 0.000 2.0 torsion_flexible C2N N1N C1Q C2Q 0.000 20. torsion_fixed C3N C2N N1N C1Q 180.000 2.0 torsion_fixed C2N C3N C7N C4N 180.000 2.0 torsion_fixed C5N C4N C3N C2N 0.000 2.0 torsion_fixed C7N C3N C2N N1N 180.000 2.0 torsion_fixed C3N C7N N2N O1N 180.000 2.0 torsion_flexible N2N C7N C3N C2N 0.000 20. ------------------------------------------------------------------------ residue SO4 bond_distance O1 S 1.450 0.02 bond_distance O2 S 1.450 0.02 bond_distance O3 S 1.450 0.02 bond_distance O4 S 1.450 0.02 bond_angle O1 S O2 110. 2. bond_angle O1 S O3 110. 2. bond_angle O1 S O4 110. 2. bond_angle O2 S O3 110. 2. bond_angle O2 S O4 110. 2. bond_angle O3 S O4 110. 2. ------------------------------------------------------------------------ ---- here come my standard nucleic acids ------------------------------------------------------------------------ residue A centre P ATOM P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 N3 C4 C5 C6 N6 N7 C8 N9 fragment_all P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 N3 C4 C5 C6 N6 N7 C8 N9 fragment_mc P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* fragment_sc N1 C2 N3 C4 C5 C6 N6 N7 C8 N9 side-chain N1 C2 N3 C4 C5 C6 N6 N7 C8 N9 main-chain P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N9 C4 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. conformer helix alpha -68. torsion CHI O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 N6 torsion GAMMA* O4* C4* C5* O5* O5* P O1P O2P torsion BETA C4* C5* O5* P P O1P O2P torsion ALPHA* C5* O5* P O1P O1P O2P torsion CHI* C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \ P O1P O2P torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \ C4 C5 N7 N3 C2 N1 C6 N6 CONNECT_ALL - P O5* C5* C4* C3* O3* + CONNECT_ALL C4* O4* C1* C2* C3* CONNECT_ALL C2* O2* CONNECT_ALL C1* N9 C4 C5 N7 C8 N9 CONNECT_ALL C4 N3 C2 N1 C6 C5 CONNECT_ALL C6 N6 CONNECT_ALL P O1P CONNECT_ALL P O2P ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N9 C1* 1.480 0.02 bond_distance C4 N9 1.370 0.02 bond_distance C8 N9 1.360 0.02 bond_distance N7 C8 1.300 0.02 bond_distance C5 N7 1.380 0.02 bond_distance C4 C5 1.370 0.02 bond_distance C6 C5 1.410 0.02 bond_distance N6 C6 1.350 0.02 bond_distance N1 C6 1.340 0.02 bond_distance C2 N1 1.340 0.02 bond_distance N3 C2 1.320 0.02 bond_distance C4 N3 1.340 0.02 bond_distance C5 C4 1.370 0.02 bond_distance N9 C4 1.370 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle O2* C2* C1* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N9 C1* O4* 109.000 2.0 bond_angle C4 N9 C1* 126.000 2.0 bond_angle C8 N9 C1* 128.000 2.0 bond_angle N7 C8 N9 114.000 2.0 bond_angle C5 N7 C8 104.000 2.0 bond_angle C4 C5 N7 111.000 2.0 bond_angle C6 C5 N7 133.000 2.0 bond_angle N6 C6 C5 123.000 2.0 bond_angle N1 C6 C5 118.000 2.0 bond_angle C2 N1 C6 119.000 2.0 bond_angle N3 C2 N1 129.000 2.0 bond_angle C4 N3 C2 110.000 2.0 bond_angle C5 C4 N3 128.000 2.0 bond_angle N9 C4 N3 126.000 2.0 !flexible sugar-phosphate torsion_flexible O1P P O5* C5* 180.000 20. DUMMY torsion_flexible O2P P O5* C5* 60.000 20. DUMMY torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N9 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C4 N9 C1* O4* -158.000 20. chi torsion_fixed C1* N9 C4 C8 180.000 2.0 branch N9 torsion_fixed N7 C8 N9 C4 0.000 2.0 torsion_fixed C5 N7 C8 N9 0.000 2.0 torsion_fixed N7 C5 C6 C4 180.000 2.0 branch C5 torsion_fixed C6 C5 N7 C8 180.000 2.0 torsion_fixed C5 C6 N1 N6 180.000 2.0 branch C6 torsion_fixed N1 C6 C5 N7 180.000 2.0 torsion_fixed C2 N1 C6 C5 0.000 2.0 torsion_fixed N3 C2 N1 C6 0.000 2.0 torsion_fixed C4 N3 C2 N1 0.000 2.0 torsion_fixed N3 C4 N9 C5 180.000 2.0 branch C4 torsion_fixed N9 C4 N3 C2 180.000 2.0 ! sugar pucker, flexible (Phil Evans' advice). note Delta is flagged as torsion_flexible C1* C2* C3* C4* 37. 2.0 nu2 torsion_flexible C2* C3* C4* O4* -36. 2.0 nu3 torsion_flexible C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------------------------ residue G centre P ATOM P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 N2 N3 C4 C5 C6 O6 N7 C8 N9 fragment_all P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 N2 N3 C4 C5 C6 O6 N7 C8 N9 fragment_mc P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* fragment_sc N1 C2 N2 N3 C4 C5 C6 O6 N7 C8 N9 side-chain N1 C2 N2 N3 C4 C5 C6 O6 N7 C8 N9 main-chain P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N9 C4 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. conformer helix alpha -68. torsion CHI O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 O6 N2 torsion GAMMA* O4* C4* C5* O5* O5* P O1P O2P torsion BETA C4* C5* O5* P P O1P O2P torsion ALPHA* C5* O5* P O1P O1P O2P torsion CHI* C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \ P O1P O2P torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \ C4 C5 N7 N3 C2 N1 C6 O6 N2 CONNECT_ALL - P O5* C5* C4* C3* O3* + CONNECT_ALL C4* O4* C1* C2* C3* CONNECT_ALL C2* O2* CONNECT_ALL C1* N9 C4 C5 N7 C8 N9 CONNECT_ALL C4 N3 C2 N1 C6 C5 CONNECT_ALL C2 N2 CONNECT_ALL C6 O6 CONNECT_ALL P O1P CONNECT_ALL P O2P ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N9 C1* 1.480 0.02 bond_distance C4 N9 1.380 0.02 bond_distance C8 N9 1.380 0.02 bond_distance N7 C8 1.310 0.02 bond_distance C5 N7 1.390 0.02 bond_distance C4 C5 1.370 0.02 bond_distance C6 C5 1.420 0.02 bond_distance O6 C6 1.230 0.02 bond_distance N1 C6 1.400 0.02 bond_distance C2 N1 1.390 0.02 bond_distance N2 C2 1.330 0.02 bond_distance N3 C2 1.320 0.02 bond_distance C4 N3 1.360 0.02 bond_distance C5 C4 1.370 0.02 bond_distance N9 C4 1.380 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle O2* C2* C1* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N9 C1* O4* 108.000 2.0 bond_angle C4 N9 C1* 126.000 2.0 bond_angle C8 N9 C1* 129.000 2.0 bond_angle N7 C8 N9 114.000 2.0 bond_angle C5 N7 C8 104.000 2.0 bond_angle C4 C5 N7 111.000 2.0 bond_angle C6 C5 N7 130.000 2.0 bond_angle O6 C6 C5 129.000 2.0 bond_angle N1 C6 C5 111.000 2.0 bond_angle C2 N1 C6 125.000 2.0 bond_angle N2 C2 N1 115.000 2.0 bond_angle N3 C2 N1 124.000 2.0 bond_angle C4 N3 C2 112.000 2.0 bond_angle C5 C4 N3 129.000 2.0 bond_angle N9 C4 N3 125.000 2.0 !flexible sugar-phosphate torsion_flexible O1P P O5* C5* 180.000 20. DUMMY torsion_flexible O2P P O5* C5* 60.000 20. DUMMY torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N9 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C4 N9 C1* O4* -158.000 20. chi torsion_fixed C1* N9 C4 C8 180.000 2.0 branch N9 torsion_fixed N7 C8 N9 C4 0.000 2.0 torsion_fixed C5 N7 C8 N9 0.000 2.0 torsion_fixed N7 C5 C6 C4 180.000 2.0 branch C5 torsion_fixed C6 C5 N7 C8 180.000 2.0 torsion_fixed C5 C6 N1 O6 180.000 2.0 branch C6 torsion_fixed N1 C6 C5 N7 180.000 2.0 torsion_fixed C2 N1 C6 C5 0.000 2.0 torsion_fixed N3 C2 N1 C6 0.000 2.0 torsion_fixed C4 N3 C2 N1 0.000 2.0 torsion_fixed N3 C2 N1 N2 180. 2.0 branch C2 torsion_fixed N3 C4 N9 C5 180.000 2.0 branch C4 torsion_fixed N9 C4 N3 C2 180.000 2.0 ! sugar pucker, flexible (Phil Evans' advice). note Delta is flagged as torsion_flexible C1* C2* C3* C4* 37. 2.0 nu2 torsion_flexible C2* C3* C4* O4* -36. 2.0 nu3 torsion_flexible C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------------------------ residue C centre P ATOM P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 O2 N3 C4 N4 C5 C6 fragment_all P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 O2 N3 C4 N4 C5 C6 fragment_mc P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* fragment_sc N1 C2 O2 N3 C4 N4 C5 C6 side-chain N1 C2 O2 N3 C4 N4 C5 C6 main-chain P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N1 C2 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. conformer helix alpha -68. torsion CHI O4* C1* N1 C6 C5 C4 N4 N3 C2 O2 C6 torsion GAMMA* O4* C4* C5* O5* O5* P O1P O2P torsion BETA C4* C5* O5* P P O1P O2P torsion ALPHA* C5* O5* P O1P O1P O2P torsion CHI* C6 N1 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \ P O1P O2P torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \ C5 C4 N4 N3 C2 O2 CONNECT_ALL - P O5* C5* C4* C3* O3* + CONNECT_ALL C4* O4* C1* C2* C3* CONNECT_ALL C2* O2* CONNECT_ALL C1* N1 C2 N3 C4 C5 C6 N1 CONNECT_ALL C2 O2 CONNECT_ALL C4 N4 CONNECT_ALL P O1P CONNECT_ALL P O2P ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N1 C1* 1.470 0.02 bond_distance C2 N1 1.340 0.02 bond_distance C6 N1 1.360 0.02 bond_distance C5 C6 1.340 0.02 bond_distance C4 C5 1.430 0.02 bond_distance N4 C4 1.340 0.02 bond_distance N3 C4 1.330 0.02 bond_distance C2 N3 1.360 0.02 bond_distance O2 C2 1.240 0.02 bond_distance N1 C2 1.340 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle O2* C2* C1* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N1 C1* O4* 108.000 2.0 bond_angle C2 N1 C1* 118.000 2.0 bond_angle C6 N1 C1* 121.000 2.0 bond_angle C5 C6 N1 121.000 2.0 bond_angle C4 C5 C6 117.000 2.0 bond_angle N4 C4 C5 122.000 2.0 bond_angle N3 C4 C5 122.000 2.0 bond_angle C2 N3 C4 120.000 2.0 bond_angle O2 C2 N3 122.000 2.0 bond_angle N1 C2 N3 119.000 2.0 !flexible sugar-phosphate torsion_flexible O1P P O5* C5* 180.000 20. DUMMY torsion_flexible O2P P O5* C5* 60.000 20. DUMMY torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N1 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C2 N1 C1* O4* -158.000 20. chi torsion_fixed C1* N1 C2 C6 180.000 2.0 branch N1 torsion_fixed C5 C6 N1 C2 0.000 2.0 torsion_fixed C4 C5 C6 N1 0.000 2.0 torsion_fixed C5 C4 N3 N4 180.000 2.0 branch C4 torsion_fixed N3 C4 C5 C6 0.000 2.0 torsion_fixed C2 N3 C4 C5 0.000 2.0 torsion_fixed N3 C2 N1 O2 180.000 2.0 branch C2 torsion_fixed N1 C2 N3 C4 0.000 2.0 ! sugar pucker, flexible (Phil Evans' advice). note Delta is flagged as torsion_flexible C1* C2* C3* C4* 37. 2.0 nu2 torsion_flexible C2* C3* C4* O4* -36. 2.0 nu3 torsion_flexible C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------------------------ residue U centre P ATOM P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 O2 N3 C4 O4 C5 C6 fragment_all P O1P O2P O5* C5* C4* C3* O3* C2* O2* \ C1* O4* N1 C2 O2 N3 C4 O4 C5 C6 fragment_mc P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* fragment_sc N1 C2 O2 N3 C4 O4 C5 C6 side-chain N1 C2 O2 N3 C4 O4 C5 C6 main-chain P O1P O2P O5* C5* C4* C3* O3* C2* O2* C1* O4* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N1 C2 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. conformer helix alpha -68. torsion CHI O4* C1* N1 C6 C5 C4 O4 N3 C2 O2 C6 torsion GAMMA* O4* C4* C5* O5* O5* P O1P O2P torsion BETA C4* C5* O5* P P O1P O2P torsion ALPHA* C5* O5* P O1P O1P O2P torsion CHI* C6 N1 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \ P O1P O2P torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \ C5 C4 O4 N3 C2 O2 CONNECT_ALL - P O5* C5* C4* C3* O3* + CONNECT_ALL C4* O4* C1* C2* C3* CONNECT_ALL C2* O2* CONNECT_ALL C1* N1 C2 N3 C4 C5 C6 N1 CONNECT_ALL C2 O2 CONNECT_ALL C4 O4 CONNECT_ALL P O1P CONNECT_ALL P O2P ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N1 C1* 1.470 0.02 bond_distance C2 N1 1.380 0.02 bond_distance C6 N1 1.380 0.02 bond_distance C5 C6 1.340 0.02 bond_distance C4 C5 1.440 0.02 bond_distance O4 C4 1.230 0.02 bond_distance N3 C4 1.380 0.02 bond_distance C2 N3 1.370 0.02 bond_distance O2 C2 1.220 0.02 bond_distance N1 C2 1.380 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle O2* C2* C1* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N1 C1* O4* 108.000 2.0 bond_angle C2 N1 C1* 117.000 2.0 bond_angle C6 N1 C1* 121.000 2.0 bond_angle C5 C6 N1 123.000 2.0 bond_angle C4 C5 C6 119.000 2.0 bond_angle O4 C4 C5 125.000 2.0 bond_angle N3 C4 C5 115.000 2.0 bond_angle C2 N3 C4 127.000 2.0 bond_angle O2 C2 N3 122.000 2.0 bond_angle N1 C2 N3 115.000 2.0 !flexible sugar-phosphate torsion_flexible O1P P O5* C5* 180.000 20. DUMMY torsion_flexible O2P P O5* C5* 60.000 20. DUMMY torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N1 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C2 N1 C1* O4* -158.000 20. chi torsion_fixed C1* N1 C2 C6 180.000 2.0 branch N1 torsion_fixed C5 C6 N1 C2 0.000 2.0 torsion_fixed C4 C5 C6 N1 0.000 2.0 torsion_fixed C5 C4 N3 O4 180.000 2.0 branch C4 torsion_fixed N3 C4 C5 C6 0.000 2.0 torsion_fixed C2 N3 C4 C5 0.000 2.0 torsion_fixed N3 C2 N1 O2 180.000 2.0 branch C2 torsion_fixed N1 C2 N3 C4 0.000 2.0 ! sugar pucker, flexible (Phil Evans' advice). note Delta is flagged as torsion_flexible C1* C2* C3* C4* 37. 2.0 nu2 torsion_flexible C2* C3* C4* O4* -36. 2.0 nu3 torsion_flexible C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------------------------ ! these are from Phil Evan's Nucleic Acid torsion dictionary, but '->* RESIDUE T TORSION ALPH O3*- P O5* C5* C5* C4* O4* C1* C2* C3* O3* N1 C2 N3 \ C4 C5 C6 O2 O4 C5A TORSION BETA P O5* C5* C4* C4* O4* C1* C2* C3* O3* N1 C2 N3 \ C4 C5 C6 O2 O4 C5A TORSION GAMM O5* C5* C4* C3* O4* C1* C2* C3* O3* N1 C2 N3 \ C4 C5 C6 O2 O4 C5A TORSION DELT C5* C4* C3* O3* O4* C1* C2* O3* N1 C2 N3 \ C4 C5 C6 O2 O4 C5A TORSION EPSI C4* C3* O3* P+ TORSION ZETA C3* O3* P+ O5*+ TORSION CHI O4* C1* N1 C2 N1 C2 N3 \ C4 C5 C6 O2 O4 C5A RESIDUE ADE TORSION ALP O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 N6 TORSION BET C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* P \ O1P O2P TORSION GAM O4* C4* C5* O5* O5* P O1P O2P TORSION DEL C4* C5* O5* P P O1P O2P TORSION EPS C5* O5* P O1P O1P O2P TORSION KAP O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \ C4 C5 N7 N3 C2 N1 C6 N6 RESIDUE GUA TORSION ALP O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 O6 N2 TORSION BET C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* P \ O1P O2P TORSION GAM O4* C4* C5* O5* O5* P O1P O2P TORSION DEL C4* C5* O5* P P O1P O2P TORSION EPS C5* O5* P O1P O1P O2P TORSION KAP O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \ C4 C5 N7 N3 C2 N1 C6 O6 N2 RESIDUE CYT TORSION ALP C2* C1* N1 C6 C5 C4 N4 N3 C2 O2 C6 TORSION BET C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \ P O1P O2P TORSION GAM O4* C4* C5* O5* O5* P O1P O2P TORSION DEL C4* C5* O5* P P O1P O2P TORSION EPS C5* O5* P O1P O1P O2P TORSION KAP O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \ C5 C4 N4 N3 C2 O2 RESIDUE URA TORSION ALP C2* C1* N1 C6 C5 C4 O4 N3 C2 O2 C6 TORSION BET C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \ P O1P O2P TORSION GAM O4* C4* C5* O5* O5* P O1P O2P TORSION DEL C4* C5* O5* P P O1P O2P TORSION EPS C5* O5* P O1P O1P O2P TORSION KAP O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \ C5 C4 O4 N3 C2 O2 RESIDUE THY TORSION ALP C2* C1* N1 C2 N3 C4 C5 C6 O2 O4 C5A TORSION BET C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \ P O1P O2P TORSION GAM O4* C4* C5* O5* O5* P O1P O2P TORSION DEL C4* C5* O5* P P O1P O2P TORSION EPS C5* O5* P O1P O1P O2P TORSION KAP O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* \ N1 C2 N3 C4 C5 C6 O2 O4 C5A RESIDUE ATP TORSION CHI O4* C1* N9 C4 N1 C2 N3 C4 C5 C6 N6 N7 C8 TORSION GAMMA C3* C4* C5* O5* O5* P1 O11 O12 O6 P2 O21 O22 O7 P3 \ O31 O32 O8 TORSION BETA C4* C5* O5* P1 P1 O11 O12 O6 P2 O21 O22 O7 P3 O31 O32 O8 TORSION ALPHA C5* O5* P1 O6 O11 O12 O6 P2 O21 O22 O7 P3 O31 O32 O8 TORSION TAU1 O5* P1 O6 P2 P2 O21 O22 O7 P3 O31 O32 O8 TORSION TAU2 P1 O6 P2 O7 O21 O22 O7 P3 O31 O32 O8 TORSION TAU3 O6 P2 O7 P3 P3 O31 O32 O8 TORSION TAU4 P2 O7 P3 O8 O31 O32 O8 RESIDUE ADP TORSION CHI O4* C1* N9 C4 N1 C2 N3 C4 C5 C6 N6 N7 C8 TORSION GAMMA C3* C4* C5* O5* O5* P1 O11 O12 O6 P2 O21 O22 O7 TORSION BETA C4* C5* O5* P1 P1 O11 O12 O6 P2 O21 O22 O7 TORSION ALPHA C5* O5* P1 O6 O11 O12 O6 P2 O21 O22 O7 TORSION TAU1 O5* P1 O6 P2 P2 O21 O22 O7 TORSION TAU2 P1 O6 P2 O7 O21 O22 O7 RESIDUE COA TORSION CHI O4* C1* N9 C4 N1 C2 N3 C4 C5 C6 N6 N7 C8 TORSION PHI* C2* C3* O3* P3 P3 O31 O32 O33 TORSION OMEGA* C3* O3* P3 O31 O31 O32 O33 TORSION PSI C3* C4* C5* O5* \ O5* P1 O11 O12 O6 P2 O21 O22 O7 CPB CPA CP8 CP9 CP7 OP3 CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION PHI C4* C5* O5* P1 \ P1 O11 O12 O6 P2 O21 O22 O7 CPB CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION OMEGA C5* O5* P1 O6 \ O6 O11 O12 O6 P2 O21 O22 O7 CPB CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU1 O5* P1 O6 P2 \ P2 O21 O22 O7 CPB CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU2 P1 O6 P2 O7 \ O7 CPB CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU3 O6 P2 O7 CPB \ CPB CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU4 P2 O7 CPB CPA \ CPA CP8 CP9 CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU5 O7 CPB CPA CP7 \ CP7 OP3 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU6 CPB CPA CP7 CP6 \ CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU7 CPA CP7 CP6 NP2 \ NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU8 CP7 CP6 NP2 CP5 \ CP5 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU9 CP6 NP2 CP5 CP4 CP4 CP3 OP1 NP1 CP2 CP1 S TORSION TAU10 NP2 CP5 CP4 CP3 CP3 OP1 NP1 CP2 CP1 S TORSION TAU11 CP5 CP4 CP3 NP1 NP1 CP2 CP1 S TORSION TAU12 CP4 CP3 NP1 CP2 CP2 CP1 S TORSION TAU13 CP3 NP1 CP2 CP1 CP1 S TORSION TAU14 NP1 CP2 CP1 S S RESIDUE B12 TORSION TAU31 C6 C7 C37 C38 C38 O39 N40 TORSION TAU32 C7 C37 C38 O39 O39 N40 TORSION TAU41 C7 C8 C41 C42 C42 C43 O44 N45 TORSION TAU42 C8 C41 C42 C43 C43 O44 N45 TORSION TAU43 C41 C42 C43 O44 O44 N45 TORSION TAU51 C12 C13 C48 C49 C49 C50 O51 N52 TORSION TAU52 C13 C48 C49 C50 C50 O51 N52 TORSION TAU53 C48 C49 C50 O51 O51 N52 TORSION TAU61 C17 C18 C60 C61 C61 O63 N62 TORSION TAU62 C18 C60 C61 O63 O63 N62 RESIDUE MCD TORSION TAU1 CP4 NP1 CP2 CP1 CP1 CPS CS1 OS1 CS2 CS3 CS4 OS4 OS5 TORSION TAU2 NP1 CP2 CP1 CPS CPS CS1 OS1 CS2 CS3 CS4 OS4 OS5 TORSION TAU3 CP2 CP1 CPS CS1 CS1 OS1 CS2 CS3 CS4 OS4 OS5 TORSION TAU4 CP1 CPS CS1 CS2 OS1 CS2 CS3 CS4 OS4 OS5 TORSION TAU5 CPS CS1 CS2 CS4 CS3 CS4 OS4 OS5 TORSION TAU6 CS1 CS2 CS4 OS4 OS4 OS5 RESIDUE ADD TORSION CHI C4 N9 C1* C2* C2* O2* C3* O3* C4* O4* C5* TORSION CHIB C2* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 N6 RESIDUE GOL TORSION TAU1 C3 C2 C1 O1 O1 TORSION TAU2 C1 C2 C3 O3 O3 h.MOLEC_CONNECT Tall .LINE_TYPES TSOLID DASHED DOTTED DASH_DOT DASHED_2 DOTTED_2 DOT_DASH_2 .MAP_TYPES TMAP MAP PROTEIN VECTOR CCP4 TILED .DGNL_TEXT T$$/home/gerard/work/bin/ono/data/dgnl.o /home/gerard/work/bin/ono/data/ /home/gerard/work/bin/ono/data/rsc.odb /home/gerard/work/bin/ono/data/dgnl_rna.o $MOD_ATOM_XYZ R 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V?@?C?PF>֬>F>?8M??[?-?"?U>>W?>??_MOD_RESIDUE_RSC R{>4 ??3=r=M u@ 1?&.? #?/@ C@?v\?4>/G>>g??g?^>5ܷ>K>|w?[p>=r? >$?pJ?z_?q?^?:>FB>?ܴ>̭?,&=?>H>?x>Ғ?{?0? \>S>O>7f?J?]G>cu>?+>{X=g=@d>3?̸?-%)?2?+">@?O?h*>2@?cj>þ>@X>L?j~?{=>??G2>)?*;>Ɉ>xȉMOD_ATOM_BUILT I,,RSFIT_ALA TN CA C O CB RSFIT_ARG TN CA C O CB CG CD NE CZ NH1 NH2 RSFIT_ASN TN CA C O CB CG OD1 ND2 RSFIT_ASP TN CA C O CB CG OD1 OD2 RSFIT_CYS TN CA C O CB SG RSFIT_CYH TN CA C O CB SG RSFIT_GLN TN CA C O CB CG CD OE1 NE2 RSFIT_GLU TN CA C O CB CG CD OE1 OE2 RSFIT_HIS TN CA C O CB CG ND1 CD2 NE2 CE1 RSFIT_ILE TN CA C O CB CG1 CG2 CD1 RSFIT_LEU TN CA C O CB CG CD1 CD2 RSFIT_LYS TN CA C O CB CG CD CE NZ RSFIT_MET TN CA C O CB CG SD CE RSFIT_PHE TN CA C O CB CG CD1 CD2 CE1 CE2 CZ RSFIT_PRO TN CA C O CB CG CD RSFIT_SER TN CA C O CB OG RSFIT_THR TN CA C O CB OG1 CG2 RSFIT_TRP TN CA C O CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 RSFIT_TYR TN CA C O CB CG CD1 CD2 CE1 CE2 CZ OH RSFIT_VAL TN CA C O CB CG1 CG2 RSFIT_CPR TN CA C O CB CG CD RSFIT_MG TGGMG GRSFIT_GLY TGGN CA C O G.RSR_INTEGER I .RSR_REAL RP>>L===L@ ??fff@`ABHP.RSR_C6 C*CONV RSCC *FILE_RSR_MAP TIIrsrmap.omap IFILE_MAP TIIrsrmap.omap IMOD_RESIDUE_RSFIT R{>\>!=>B7> >-Tt>&9=~M===έ>lE.=H=h=>N~=1>V|O>:==[> =IW>_Ϫ=>Mn=e>$`>|=[=~e>+=_=S==>z=*%==Z>MH==N=&=)>V67>%0p=s=(>hQ=>=7=ט=t>& =Y>d0==n>+|=}^> ,=>vN=̳=*=/+== >[=>] >G>5Y.==s>= Z=M=8F>}=d=W=w1=>=á> t>MG==!=n==|>=ô=\y>==I=X1= =>L1==j=2=.=Ѓ=Т'=nj=>\H>R d=n= =z> h=1=n=l=> MOD_BOND_DISTANCE I:`0 1    h h ffff f 111 ! " 1#"$#%$)%&%U'&^('Z-(r)(%)*)v+*f,+x-,X(-r.#/.0.11021324354657187971:9;:<:=<><1?>@?A?BACA1DCEDFDGFHF1IHJIKJLIMLNL1ONPOQPRQSRTRUOVUWU1XWYXZY[Z\Z0]X^]_]1`_a`bagbhcbhdcfedffefgffbgfh`ihjh1kjlkmknmom1poqprqsrtsusvpwvxv1yxzy{z|{}{~y~~1111111011 111..111111111 =             111 ! " #$#%#1&%'&*'(')(+&,+-+1.-/.0.10201324354657686093:9;91<;=<><?>@>1A@BACBDB1EDFEGFHGIGJEKJLJ1MLNMOMPOQO1RQSRTSYThUThVUfWVfXWfYXfTYfZR[Z\Z1]\^]_^e_m`_ma`fbabcb`dbbedf_emf]gfhf1ihjimjkjlknionpn1qprqsrtsutvuwqxwyw1zy{z}{|{~z~~111111..1111101hhfffff111111hhfffff1       1 11 ! 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"#`# x$#$#%x%#&%#d'&%@(&%`(&'x)(&)(*x*(&+*(d,+*`-,+-,.x.,+/.,d0/.@1/.`1/0x21/213x31/431d543654765΀865΀867@943`:94945x:9;x;94<;9d=<;>=<?>=΀@>=΀@>?@A<;`BA<A<=xBACxCA<DCApEDCFEDGEDFEGHDC`HDExIHDIHJxJHDKJHpLKJMLKNLKMLNOKJ`OKLxPOKPOQxQOKRQOdSRQTSRURQ`URSxVURVUWxWURXWUpYXW[YXZYX ZY[\XW`\XYx]\X]\^x^\X_^\d`_^a`_ba`cbadcb(fdcedcedfg_^`g_`xhg_hgixig_jigdkji@lji`ljkxmljmlnxnljonlpponqpowqprqprqw΀srqptsr0uts\vtsvtuwvt0qwvpxon`xopxyxoyxzxzxo{zxp|{z}|{~|{}|~{z`{|x{x{d(`xaMOD_TORSION_FIXED I /                         "#   "! $%&) '&%$ ('&%'()- )('&()*% *)(' +*)(,+*)-,+*(-,+#.01 "#.$#.0/ 179: 01721798 :<>? 9:<;:<>= ?ACD >?A@?ACB DFHI CDFEDFHG ILNO HILJILNM QRST OUWX NOUPOUWV YZ[\ X]_` WX]YX]_^ abcg dcba edcbfedcgfedbgfe`hji `hjk _`ha`hji kmop jkmlkmon rstu pvxy opvqpvxw z{|}xy~ xy~zy~ x      x    x         x           x                  6      x   !" #%& ##%$ &'(*&+-. %&+'&+-, .023 -.0/.021 5678 39;< 239439;: <>@A ;<>=<>@? ABDE ABDC FGHI EJLM DEJFEJLK MOQR LMONMOQP STUY VUTS WVUTXWVUYXWVTYXWRZ\[ RZ\] QRZSRZ\[ ^_`e a`_^ ba`_abdc dba`edba_edb]fhi \]f^]fhg ijkminpq hinjinpo qwyz pqwrqwyx z{|}'Xz~ yz~{z~   'X  'X  x     'X  'X                 x                               'X "#   "! #$%&x#')* "#'$#')( +,-. */12 )*/+*/10 2356 2354 :;<= <;:96>@A 56>76>@? ACEF @ACBACED FIKL EFIGFIKJ LNPQ KLNMLNPO QTVW PQTRQTVU XYZ[xW\^_ VW\XW\^] _acd ^_a`_acb dfhi cdfedfhg jklo mlkj nmlkmnos onmlnopk ponm qponrqposrqpnsrqitvw hitjitvu yz{| w} vw}xw}~                        x  'X           'X        x     x        x   !"'X#%& # #%$ &(*+ %&('&(*) +,./ +,.- /134 ./10/132 5678 49;< 349549;: =>?@ <ACD ;<A=<ACB DEFGxDHJK CDHEDHJI KLMNxKOQR JKOLKOQP RUWX QRUSRUWV XYZ['XX\^_ WX\YX\^] cdef edcb_gij ^_g`_gih jlno ijlkjlnm pqrw srqp tsrqstvu vtsrwvtsqwvtoxz{ noxpoxzy {|}~x{ z{|{  /MOD_TORSION_FLEXIBLE I ( gN N  <N pN _N  )(N <N )(N <N )(N <N  )(N  "<N %$#"N &%$#ǀN "#.)(N "#.0<N 3210N 4321pN 5432 N 6543 N .017)(N 0179<N 79:<)(N 9:<><N <>?A)(N >?AC<N ACDF)(N CDFH<N KJIH N FHIL)(N HILN<N QPONpN RQPOgN SRQPN LNOU)(N NOUW<N ZYXWgN [ZYXN UWX])(N WX]_<N ba`_pN cba`_N ]_`h)(N _`hj<N hjkm)(N jkmo<N rqpopN srqpgN tsrqN mopv)(N opvx<N {zyxgN |{zypN vxy~)(N xy~<N gN pN ~)(N <N N pN  N  N )(N <N )(N <N gN pN )(N <N )(N <N N )(N <N gN N )(N <N )(N <N pN gN pN )(N <N gN pN )(N <N gN pN  N  N )(N <N N pN  N  N )(N <N )(N <N )(N <N N )(N <N )(N <N )(N <N )(N <N  N )(N <N N pN  N  N )(N  <N     N     N     N   N   <N )(N <N N )(N <N pN  gN ! N #)(N #%<N ('&%gN )('&N #%&+)(N %&+-<N +-.0)(N -.02<N 5432pN 6543gN 7654N 0239)(N 239;<N 9;<>)(N ;<>@<N >@AB)(N @ABD<N GFEDpN HGFEN BDEJ)(N DEJL<N JLMO)(N LMOQ<N TSRQpN UTSR_N OQRZ)(N QRZ\<N _^]\pN `_^]_N Z\]f)(N \]fh<N kjihgN lkjiN fhin)(N hinp<N srqpN tsrqpN utsr N vuts N npqw)(N pqwy<N |{zy\8N wyz~)(N yz~<N  N ~)(N <N \8N )(N <N \8N )(N <N N )(N <N gN pN  N  N )(N <N \8N )(N <N \8N )(N <N pN gN N )(N <N gN N )(N <N gN N )(N <N pN _N )(N <N N pN  N  N )(N <N N )(N <N )(N <N pN gN N )(N <N )(N <N pN _N )(N <N pN gN  N  )(N   <N  pN gN N   )(N  <N )(N <N \8N  )(N  "<N %$#"N  "#')(N "#')<N ,+*)pN -,+*N ')*/)(N )*/1<N /123)(N 1235<N 8765gN 9876pN :987 N ;:98 N 356>)(N 56>@<N >@AC)(N @ACE<N HGFEN CEFI)(N EFIK<N IKLN)(N KLNP<N SRQP N NPQT)(N PQTV<N YXWVgN ZYXWpN TVW\)(N VW\^<N \^_a)(N ^_ac<N acdf)(N cdfh<N kjihN lkjiǀN fhit)(N hitv<N yxwvpN zyxwgN {zyxN tvw})(N vw}<N })(N <N pN gN N )(N <N gN N )(N <N N pN  N  N )(N <N )(N <N )(N <N N )(N <N )(N <N pN gN N )(N <N )(N <N gN pN )(N <N \8N )(N <N )(N <N N ǀN )(N <N \8N )(N <N gN pN  N  N )(N <N pN gN N )(N <N gN pN )(N <N  gN   pN  )(N  <N gN N  )(N <N gN pN )(N <N ! \8N #)(N #%<N #%&()(N %&(*<N (*+,)(N *+,.<N ,./1)(N ./13<N 6543pN 7654N 1349)(N 349;<N >=<;pN ?>=<N 9;<A)(N ;<AC<N FEDCN ACDH)(N CDHJ<N MLKJN HJKO)(N JKOQ<N TSRQN OQRU)(N QRUW<N ZYXW\8N UWX\)(N WX\^<N a`_^gN ba`_pN cba` N dcba N \^_g)(N ^_gi<N gijl)(N ijln<N qponpN rqpo_N lnox)(N noxz<N }|{zN xz{)(N z{<N gN pN  N  N )(N ( @GOOD_FIT Tdb_set_dat MOD_residue_quality $oops_irc $oops_irc 0 print QUALITY : Good fit, good density message QUALITY : Good fit, good density @POOR_FIT Tdb_set_dat MOD_residue_quality $oops_irc $oops_irc 1 print QUALITY : Poor fit, good density message QUALITY : Poor fit, good density @POOR_DENS Tdb_set_dat MOD_residue_quality $oops_irc $oops_irc 2 print QUALITY : Poor density, cannot fit better message QUALITY : Poor density, cannot fit better @NO_DENS Tdb_set_dat MOD_residue_quality $oops_irc $oops_irc 3 print QUALITY : No density, cannot fit message QUALITY : No density, cannot fit MOD_RESIDUE_QUALITY I{.OBJECT_3DT_QUAL T .OBJECT_OBJ_QUAL TllQUAL_col1 QUAL_col1_cross QUAL_3D_TEXT l.OBJECT_CON_QUAL I{+5=Gcu%/?GUeo#-;M]gy+9O]k} /9GUem -?IS_i{/?MW_iy.OBJECT_IDX_QUAL I{ #1:?DIOX`kpy &.3<AEMR]iqz#*26AFLQW_diw&+/4<DKRX_jo{.OBJECT_COL_QUAL I{.MENU Tcolour_text green colour_text red colour_text yellow colour_text magenta .OBJECT_OBJ_DISP_ATOMS TllMODCA_DOT MOD_DOT QUAL_DOT l.OBJECT_VIS_DISP_ATOMS I 2FOFC_MAP_SYMMOP R0????????????.SPACE_GROUP_OPERATORS R0????????????FOFC_MAP_SYMMOP R0????????????.OBJECT_OBJ_DISP_BONDS TMODCA MOD QUAL 2FOFC_1 2FOFC_2 FOFC_1 FOFC_2 .OBJECT_VIS_DISP_BONDS I