# Jmol state version 14.29.46 2019-06-03 12:50; function _setWindowState() { # width 886; # height 758; stateVersion = 1429046; background [x000000]; axis1Color = "[xff0000]"; axis2Color = "[x008000]"; axis3Color = "[x0000ff]"; set ambientPercent 45; set diffusePercent 84; set specular true; set specularPercent 22; set specularPower 40; set specularExponent 6; set celShading false; set celShadingPower 10; set zShadePower 3; } function _setFileState() { set allowEmbeddedScripts false; set appendNew true; set appletProxy ""; set applySymmetryToBonds false; set autoBond true; set bondRadiusMilliAngstroms 150; set bondTolerance 0.45; set defaultLattice {0.0 0.0 0.0}; set defaultLoadFilter ""; set defaultLoadScript ""; set defaultStructureDssp true; set defaultVDW Jmol; set forceAutoBond false; #set defaultDirectory "/Users/komusume/Desktop/jmol-14.29.46"; #set loadFormat "https://files.rcsb.org/download/%FILE.pdb"; #set loadLigandFormat "https://files.rcsb.org/ligands/download/%FILE.cif"; #set smilesUrlFormat "https://cactus.nci.nih.gov/chemical/structure/%FILE/file?format=sdf&get3d=true"; #set nihResolverFormat "https://cactus.nci.nih.gov/chemical/structure/%FILE"; #set pubChemFormat "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/%FILE/SDF?record_type=3d"; set bondingVersion 0; set legacyAutoBonding false; set legacyAutoBonding false; set legacyHAddition false; set legacyJavaFloat false; set minBondDistance 0.4; set minimizationCriterion 0.001; set minimizationSteps 100; set multipleBondBananas false; set pdbAddHydrogens false; set pdbGetHeader false; set pdbSequential false; set percentVdwAtom 23; set smallMoleculeMaxAtoms 40000; set smartAromatic true; load /*file*/"https://files.rcsb.org/download/3i40.pdb"; set appendNew false; set legacyAutoBonding false; set legacyAutoBonding false; load /*data*/ data "append inline" 383 Viewer.AddHydrogens#noautobond H -27.978842 5.52914 -12.2260275 - - - - 447 H -26.871597 6.1927576 -13.226128 - - - - 448 H -27.69624 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-31.41575 3.3061485 -5.0875907 - - - - 821 H -33.643017 3.7118325 -6.03247 - - - - 822 H -34.282246 2.5572379 -5.070766 - - - - 823 H -33.188515 2.1539698 -6.2143126 - - - - 824 H -28.510645 7.1308684 -5.042775 - - - - 825 H -29.171574 9.28672 -6.826926 - - - - 826 H -26.92712 10.150533 -6.312708 - - - - 827 H -26.470121 8.575253 -5.580452 - - - - 828 H -27.742859 9.585816 -4.815302 - - - - 829 end "append inline";; } function _setDefinedState() { connect ({97}) ({95}) delete;; connect ({97}) ({99}) delete;; connect ({101}) ({97}) delete;; connect ({103}) ({99}) delete;; connect ({105}) ({101}) delete;; connect ({105}) ({107}) delete;; connect ({107}) ({103}) delete;; connect ({109}) ({107}) delete;; } function _setParameterState() { set defaultanglelabel "%VALUE %UNITS"; set defaultcolorscheme "jmol"; set defaultdistancelabel "%VALUE %UNITS"; set defaultdrawarrowscale 0.5; set defaultlabelpdb "%m%r"; set defaultlabelxyz "%a"; set defaultlattice "{0.0 0.0 0.0}"; set defaultloadfilter ""; set defaultloadscript ""; set defaulttorsionlabel "%VALUE %UNITS"; set defaulttranslucent 0.5; set defaultvdw "Jmol"; set allowembeddedscripts true; set allowmoveatoms false; set allowrotateselected false; set animationmode "once"; set appletproxy ""; set applysymmetrytobonds false; set atomtypes ""; set autobond true; set autofps false; set axes window; set axesmode 0; set axesoffset 0.0; set axesscale 2.0; set bondmodeor false; set bondradiusmilliangstroms 150; set bondtolerance 0.45; set cartoonbaseedges false; set cartoonblockheight 0.5; set cartoonblocks false; set cartoonfancy false; set cartoonladders false; set cartoonrockets false; set cartoonsfancy false; set cartoonsteps false; set chaincasesensitive false; set dataseparator "~~~"; set defaultstructuredssp true; set delaymaximumms 0; set dipolescale 1.0; set disablepopupmenu false; set displaycellparameters true; set dotdensity 3; set dotscale 1; set dotsselectedonly false; set dotsurface true; set dragselected false; set drawfontsize 14.0; set drawhover false; set dsspcalculatehydrogenalways true; set ellipsoidarcs false; set ellipsoidarrows false; set ellipsoidaxes false; set ellipsoidaxisdiameter 0.02; set ellipsoidball true; set ellipsoiddotcount 200; set ellipsoiddots false; set ellipsoidfill false; set energyunits "kJ"; set forceautobond false; set gestureswipefactor 1.0; set greyscalerendering false; set hbondsbackbone false; set hbondsrasmol true; set hbondssolid false; set helixstep 1; set helppath "http://chemapps.stolaf.edu/jmol/docs/index.htm"; set hermitelevel 0; set hiddenlinesdashed false; set hidenameinpopup false; set hidenavigationpoint false; set highresolution false; set hoverdelay 0.5; set infofontsize 20; set isosurfacekey false; set isosurfacepropertysmoothing true; set isosurfacepropertysmoothingpower 7; set justifymeasurements false; set loadatomdatatolerance 0.01; set measureallmodels false; set measurementlabels true; set meshscale 1; set messagestylechime false; set minbonddistance 0.4; set minimizationcriterion 0.001; set minimizationrefresh true; set minimizationsilent false; set minimizationsteps 100; set minpixelselradius 6; set modulationscale 1.0; set monitorenergy false; set multiplebondbananas false; set multiplebondradiusfactor 0.0; set multiplebondspacing -1.0; set navigationperiodic false; set navigationspeed 5.0; set nbocharges true; set nmrpredictformat "http://www.nmrdb.org/service/predictor?POST?molfile="; set nmrurlformat "http://www.nmrdb.org/new_predictor?POST?molfile="; set partialdots false; set particleradius 20.0; set pdbaddhydrogens false; set pdbgetheader false; set pdbsequential false; set percentvdwatom 23; set pickingspinrate 10; set pointgroupdistancetolerance 0.2; set pointgrouplineartolerance 8.0; set propertyatomnumbercolumncount 0; set propertyatomnumberfield 0; set propertycolorscheme "roygb"; set propertydatacolumncount 0; set propertydatafield 0; set quaternionframe "p"; set rangeselected false; set ribbonaspectratio 16; set ribbonborder false; set rocketbarrels false; set sheetsmoothing 1.0; set showhiddenselectionhalos false; set showhydrogens true; set showmeasurements true; set showmodulationvectors false; set showmultiplebonds true; set shownavigationpointalways false; set showunitcelldetails true; set slabbyatom false; set slabbymolecule false; set smallmoleculemaxatoms 40000; set smartaromatic true; set solventprobe false; set solventproberadius 1.2; set ssbondsbackbone false; set starwidth 0.05; set stereodegrees -5.0; set strandcountformeshribbon 7; set strandcountforstrands 5; set strutdefaultradius 0.3; set strutlengthmaximum 7.0; set strutsmultiple false; set strutspacing 6; set tracealpha true; set translucent true; set twistedsheets false; set usenumberlocalization true; set vectorscale 1.0; set vectorscentered false; set vectorsymmetry false; set vectortrail 0; set vibrationscale 1.0; set waitformoveto true; set wireframerotation false; set zdepth 0; set zoomheight false; set zoomlarge true; set zslab 50; } function _setModelState() { data "connect_atoms" 197 185 6144 0.2 -1.2620001 hbond; 240 227 8192 0.2 -1.6470001 hbond; 250 233 8192 0.2 -0.625 hbond; 258 233 10240 0.2 -2.136 hbond; 265 237 10240 0.2 -2.168 hbond; 274 243 10240 0.2 -1.76 hbond; 279 253 10240 0.2 -2.574 hbond; 287 261 10240 0.2 -2.307 hbond; 299 268 10240 0.2 -2.341 hbond; 307 277 10240 0.2 -2.697 hbond; 314 282 10240 0.2 -2.453 hbond; 320 290 10240 0.2 -1.4430001 hbond; 333 317 8192 0.2 -1.725 hbond; 344 323 8192 0.2 -1.475 hbond; 70 200 4096 0.2 -2.054 hbond; 162 347 4096 0.2 -1.9990001 hbond; 28 3 10240 0.2 -1.906 hbond; 37 7 10240 0.2 -2.249 hbond; 43 15 10240 0.2 -1.922 hbond; 49 15 12288 0.2 -2.687 hbond; 56 22 12288 0.2 -0.572 hbond; 119 79 10240 0.2 -2.479 hbond; 127 85 10240 0.2 -2.319 hbond; 136 93 10240 0.2 -0.869 hbond; 136 113 8192 0.2 -0.545 hbond; 144 122 8192 0.2 -2.017 hbond; 156 130 8192 0.2 -1.112 hbond; 216 40 4096 0.2 -3.523 hbond; 359 147 4096 0.2 -2.42 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single; -673 254 1 0.3 0.0 single; -674 254 1 0.3 0.0 single; -675 255 1 0.3 0.0 single; -676 256 1 0.3 0.0 single; -677 256 1 0.3 0.0 single; -678 256 1 0.3 0.0 single; -679 257 1 0.3 0.0 single; -680 257 1 0.3 0.0 single; -681 257 1 0.3 0.0 single; -682 258 1 0.3 0.0 single; -683 259 1 0.3 0.0 single; -684 262 1 0.3 0.0 single; -685 263 1 0.3 0.0 single; -686 263 1 0.3 0.0 single; -687 263 1 0.3 0.0 single; -688 264 1 0.3 0.0 single; -689 264 1 0.3 0.0 single; -690 264 1 0.3 0.0 single; -691 265 1 0.3 0.0 single; -692 266 1 0.3 0.0 single; -693 269 1 0.3 0.0 single; -694 269 1 0.3 0.0 single; -695 270 1 0.3 0.0 single; -696 270 1 0.3 0.0 single; -697 274 1 0.3 0.0 single; -698 275 1 0.3 0.0 single; -699 278 1 0.3 0.0 single; -700 278 1 0.3 0.0 single; -701 278 1 0.3 0.0 single; -702 279 1 0.3 0.0 single; -703 280 1 0.3 0.0 single; -704 283 1 0.3 0.0 single; -705 283 1 0.3 0.0 single; -706 284 1 0.3 0.0 single; -707 285 1 0.3 0.0 single; -708 285 1 0.3 0.0 single; -709 285 1 0.3 0.0 single; -710 286 1 0.3 0.0 single; -711 286 1 0.3 0.0 single; -712 286 1 0.3 0.0 single; -713 287 1 0.3 0.0 single; -714 288 1 0.3 0.0 single; -715 291 1 0.3 0.0 single; -716 291 1 0.3 0.0 single; -717 293 1 0.3 0.0 single; -718 294 1 0.3 0.0 single; -719 295 1 0.3 0.0 single; -720 296 1 0.3 0.0 single; -721 298 1 0.3 0.0 single; -722 299 1 0.3 0.0 single; -723 300 1 0.3 0.0 single; -724 303 1 0.3 0.0 single; -725 303 1 0.3 0.0 single; -726 304 1 0.3 0.0 single; -727 305 1 0.3 0.0 single; -728 305 1 0.3 0.0 single; -729 305 1 0.3 0.0 single; -730 306 1 0.3 0.0 single; -731 306 1 0.3 0.0 single; -732 306 1 0.3 0.0 single; -733 307 1 0.3 0.0 single; -734 308 1 0.3 0.0 single; -735 311 1 0.3 0.0 single; -736 312 1 0.3 0.0 single; -737 312 1 0.3 0.0 single; -738 312 1 0.3 0.0 single; -739 313 1 0.3 0.0 single; -740 313 1 0.3 0.0 single; -741 313 1 0.3 0.0 single; -742 314 1 0.3 0.0 single; -743 315 1 0.3 0.0 single; -744 318 1 0.3 0.0 single; -745 318 1 0.3 0.0 single; -746 320 1 0.3 0.0 single; -747 321 1 0.3 0.0 single; -748 321 1 0.3 0.0 single; -749 324 1 0.3 0.0 single; -750 325 1 0.3 0.0 single; -751 328 1 0.3 0.0 single; -752 328 1 0.3 0.0 single; -753 329 1 0.3 0.0 single; -754 329 1 0.3 0.0 single; -755 333 1 0.3 0.0 single; -756 334 1 0.3 0.0 single; -757 337 1 0.3 0.0 single; -758 337 1 0.3 0.0 single; -759 338 1 0.3 0.0 single; -760 338 1 0.3 0.0 single; -761 339 1 0.3 0.0 single; -762 339 1 0.3 0.0 single; -763 340 1 0.3 0.0 single; -764 342 1 0.3 0.0 single; -765 342 1 0.3 0.0 single; -766 343 1 0.3 0.0 single; -767 343 1 0.3 0.0 single; -768 344 1 0.3 0.0 single; -769 345 1 0.3 0.0 single; -770 345 1 0.3 0.0 single; -771 348 1 0.3 0.0 single; -772 349 1 0.3 0.0 single; -773 352 1 0.3 0.0 single; -774 352 1 0.3 0.0 single; -775 354 1 0.3 0.0 single; -776 355 1 0.3 0.0 single; -777 356 1 0.3 0.0 single; -778 357 1 0.3 0.0 single; -779 358 1 0.3 0.0 single; -780 359 1 0.3 0.0 single; -781 360 1 0.3 0.0 single; -782 363 1 0.3 0.0 single; -783 363 1 0.3 0.0 single; -784 365 1 0.3 0.0 single; -785 366 1 0.3 0.0 single; -786 367 1 0.3 0.0 single; -787 368 1 0.3 0.0 single; -788 369 1 0.3 0.0 single; -789 370 1 0.3 0.0 single; -790 371 1 0.3 0.0 single; -791 374 1 0.3 0.0 single; -792 374 1 0.3 0.0 single; -793 376 1 0.3 0.0 single; -794 377 1 0.3 0.0 single; -795 378 1 0.3 0.0 single; -796 379 1 0.3 0.0 single; -797 381 1 0.3 0.0 single; -798 382 1 0.3 0.0 single; -799 383 1 0.3 0.0 single; -800 386 1 0.3 0.0 single; -801 387 1 0.3 0.0 single; -802 388 1 0.3 0.0 single; -803 388 1 0.3 0.0 single; -804 388 1 0.3 0.0 single; -805 390 1 0.3 0.0 single; -806 393 1 0.3 0.0 single; -807 393 1 0.3 0.0 single; -808 394 1 0.3 0.0 single; -809 394 1 0.3 0.0 single; -810 395 1 0.3 0.0 single; -811 395 1 0.3 0.0 single; -812 396 1 0.3 0.0 single; -813 397 1 0.3 0.0 single; -814 400 1 0.3 0.0 single; -815 400 1 0.3 0.0 single; -816 401 1 0.3 0.0 single; -817 401 1 0.3 0.0 single; -818 402 1 0.3 0.0 single; -819 402 1 0.3 0.0 single; -820 403 1 0.3 0.0 single; -821 403 1 0.3 0.0 single; -822 404 1 0.3 0.0 single; -823 404 1 0.3 0.0 single; -824 404 1 0.3 0.0 single; -825 405 1 0.3 0.0 single; -826 406 1 0.3 0.0 single; -827 409 1 0.3 0.0 single; -828 409 1 0.3 0.0 single; -829 409 1 0.3 0.0 single; -447 26 4096 0.2 -3.049 hbond; -472 26 4096 0.2 -1.977 hbond; -472 3 4096 0.2 -0.254 hbond; -478 3 4096 0.2 -1.906 hbond; -486 7 4096 0.2 -2.249 hbond; -490 15 4096 0.2 -1.922 hbond; -490 7 4096 0.2 -0.608 hbond; -494 15 4096 0.2 -2.687 hbond; -497 15 4096 0.2 -1.572 hbond; -501 22 4096 0.2 -0.572 hbond; -517 200 4096 0.2 -2.054 hbond; -548 81 4096 0.2 -1.323 hbond; -548 79 4096 0.2 -0.103 hbond; -554 35 4096 0.2 -1.027 hbond; -556 79 4096 0.2 -2.479 hbond; -556 85 4096 0.2 0.397 hbond; -567 85 4096 0.2 -2.319 hbond; -567 93 4096 0.2 0.155 hbond; -573 113 4096 0.2 -0.545 hbond; -573 93 4096 0.2 -0.869 hbond; -579 122 4096 0.2 -2.017 hbond; -588 122 4096 0.2 -0.341 hbond; -588 130 4096 0.2 -1.112 hbond; -592 347 4096 0.2 -1.999 hbond; -623 73 4096 0.2 -0.977 hbond; -624 185 4096 0.2 -1.262 hbond; -631 174 4096 0.2 -1.551 hbond; -636 46 4096 0.2 -1.895 hbond; -640 40 4096 0.2 -3.523 hbond; -663 227 4096 0.2 -1.647 hbond; -663 239 4096 0.2 -0.591 hbond; -671 233 4096 0.2 -0.625 hbond; -682 233 4096 0.2 -2.136 hbond; -691 237 4096 0.2 -2.168 hbond; -697 243 4096 0.2 -1.76 hbond; -697 253 4096 0.2 0.282 hbond; -702 253 4096 0.2 -2.574 hbond; -713 261 4096 0.2 -2.307 hbond; -722 277 4096 0.2 0.307 hbond; -722 268 4096 0.2 -2.341 hbond; -733 277 4096 0.2 -2.697 hbond; -742 282 4096 0.2 -2.453 hbond; -746 290 4096 0.2 -1.443 hbond; -755 317 4096 0.2 -1.725 hbond; -763 317 4096 0.2 -1.012 hbond; -764 135 4096 0.2 -1.308 hbond; -765 310 4096 0.2 -0.858 hbond; -768 317 4096 0.2 -0.412 hbond; -768 323 4096 0.2 -1.475 hbond; -780 147 4096 0.2 -2.42 hbond; -801 385 4096 0.2 -2.724 hbond; end "connect_atoms"; structure none ({0:828}) # model=1.1; structure HELIXPI ({12:48 462:492}) # model=1.1 & (3 - 7); structure HELIXALPHA ({82:135 525:571}) # model=1.1 & (13 - 17); structure HELIXALPHA ({234:319 657:744}) # model=1.1 & (9 - 19); structure HELIX310 ({320:343 745:766}) # model=1.1 & (20 - 22); structure TURN ({4:11 451:461}) # model=1.1 & (2 - 2); structure TURN ({49:69 493:515}) # model=1.1 & (8 - 10); structure TURN ({136:155 572:586}) # model=1.1 & (18 - 19); structure TURN ({230:233 654:656}) # model=1.1 & (8 - 8); select ({42 48 75 161 229 319}); Spacefill 0.46; select ({0 4 12 19 28 36 37 43 49 56 62 70 76 82 90 110 118 119 127 136 143 144 156 162 169 171 182 189 196 197 205 206 212 215 216 224 230 234 240 246 249 250 258 265 274 279 287 299 307 314 320 324 333 340 342:344 348 359 370 382 389 396 404 405}); Spacefill 0.4255; select ({3 7 15 22 26 27 31 35 40 46 52 54 59 61 65 73 79 81 85 93 108 109 113 117 122 130 134 135 139 142 147 155 159 165 168 170 174 185 192 195 200 204 209 219 227 233 237 239 243 253 261 268 272 273 277 282 290 298 302 310 317 323 327 331 332 336 347 351 362 373 381 385 387 392 399 408 410:445}); Spacefill 0.391; select ({1 2 5 6 8:11 13 14 16:18 20 21 23:25 29 30 32:34 38 39 41 44 45 47 50 51 53 55 57 58 60 63 64 66:69 71 72 74 77 78 80 83 84 86:89 91 92 94:107 111 112 114:116 120 121 123:126 128 129 131:133 137 138 140 141 145 146 148:154 157 158 160 163 164 166 167 172 173 175:181 183 184 186:188 190 191 193 194 198 199 201:203 207 208 210 211 213 214 217 218 220:223 225 226 228 231 232 235 236 238 241 242 244 245 247 248 251 252 254:257 259 260 262:264 266 267 269:271 275 276 278 280 281 283:286 288 289 291:297 300 301 303:306 308 309 311:313 315 316 318 321 322 325 326 328:330 334 335 337:339 341 345 346 349 350 352:358 360 361 363:369 371 372 374:380 383 384 386 388 390 391 393:395 397 398 400:403 406 407 409}); Spacefill 0.4485; select BONDS ({0:2}); color bonds opaque none; select BONDS ({3:414}); wireframe 0.15; select BONDS ({415:443 827:877}); color bonds opaque [x00ffff]; select BONDS ({827:877}); bondOrder hbond; select BONDS ({0:2}); wireframe 0.2; select BONDS ({415:443 827:877}); wireframe 0.1; measures delete; select *; set measures nanometers; font measures 15.0 SansSerif Plain; set echo off; set echo top right; echo "Molecule C"; font echo 24.0 SansSerif Plain; color echo [xff0000]; boundBox off; font boundBox 14.0 SansSerif Plain; boundBox off; hover "%U"; frank on; font frank 16.0 SansSerif Plain; select *; set fontScaling false; } function _setPerspectiveState() { set perspectiveModel 11; set scaleAngstromsPerInch 0.0; set perspectiveDepth true; set visualRange 5.0; set cameraDepth 3.0; boundbox corners {-10.0 -10.0 -10.0} {10.0 10.0 10.0} # volume = 8000.0; center {-19.406 -2.114 -12.908}; moveto -1.0 {0 0 1 0} 100.0 0.0 0.0 {-18.0825 -0.83650017 -9.325999} 20.35425 {0 0 0} 0 0 0 3.0 0.0 0.0; save orientation "default"; moveto 0.0 { -87 519 851 36.34} 100.0 0.0 0.0 {-19.406 -2.114 -12.908} 20.35425 {0 0 0} 0 0 0 3.0 0.0 0.0;; slab 100;depth 0; set slabRange 0.0; set spinX 0; set spinY 5; set spinZ 0; set spinFps 30; set navX 0; set navY 0; set navZ 0; set navFps 10; } function _setSelectionState() { delete ({97 99 101 103 105 107 109 411:445}); select ({0:96 98 100 102 104 106 108 110:410 446:828}); set hideNotSelected false; } function _setState() { initialize; set refreshing false; _setWindowState; _setFileState; _setDefinedState; _setParameterState; _setModelState; _setPerspectiveState; _setSelectionState; set refreshing true; set antialiasDisplay false; set antialiasTranslucent true; set antialiasImages true; } _setState;