# Jmol state version 16.4.13 2026-07-02 20:41; function _setWindowState() { # width 840; # height 631; stateVersion = 1604013; background [xffffff]; 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 1; } 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 Auto; set forceAutoBond false; #set defaultDirectory "/Applications/jmol-16.4.13"; #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"; #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 "https://proteopedia.org/images/5/5d/024_Fig_03.pse" /*options*/ FILTER "DORESIZE"; } 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}"; 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 true; 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 doubleprecision false; set dragselected false; set drawfontsize 16.0; 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 hbondhxdistancemaximum 2.5; set hbondsbackbone false; set hbondsrasmol true; set hbondssolid false; set helixstep 1; set helppath "https://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 labelpointerwidth 2; 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 "https://www.nmrdb.org/service/predictor?POST?molfile="; set nmrurlformat "https://www.nmrdb.org/new_predictor?POST?molfile="; set occupancythreshold 50; set partialdots false; set particleradius 20.0; set pdbaddhydrogens false; set pdbgetheader false; set pdbsequential false; set pickingspinrate 10; set propertyatomnumbercolumncount 0; set propertyatomnumberfield 0; 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; 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 false; 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 17; set zoomheight true; set zoomlarge true; set zslab 53; } function _setModelState() { data "connect_atoms" 3 2 98506 0.0 0.0 double; 6 8 98506 0.0 0.0 double; 12 11 98506 0.0 0.0 double; 18 19 98506 0.0 0.0 double; 22 24 98506 0.0 0.0 double; 27 28 98506 0.0 0.0 double; 35 36 98506 0.0 0.0 double; 39 41 98506 0.0 0.0 double; 44 45 98506 0.0 0.0 double; 48 49 98506 0.0 0.0 double; 53 54 98506 0.0 0.0 double; 59 60 98506 0.0 0.0 double; 63 64 98506 0.0 0.0 double; 67 68 98506 0.0 0.0 double; 71 72 98506 0.0 0.0 double; 79 80 98506 0.0 0.0 double; 86 87 98506 0.0 0.0 double; 90 91 98506 0.0 0.0 double; 95 96 98506 0.0 0.0 double; 99 100 98506 0.0 0.0 double; 103 104 98506 0.0 0.0 double; 109 110 98506 0.0 0.0 double; 117 118 98506 0.0 0.0 double; 124 123 98506 0.0 0.0 double; 128 129 98506 0.0 0.0 double; 136 137 98506 0.0 0.0 double; 142 143 98506 0.0 0.0 double; 148 149 98506 0.0 0.0 double; 153 154 98506 0.0 0.0 double; 158 159 98506 0.0 0.0 double; 165 164 98506 0.0 0.0 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98506 0.0 0.0 double; 2290 2291 98506 0.0 0.0 double; 2298 2299 98506 0.0 0.0 double; 2302 2303 98506 0.0 0.0 double; 2306 2307 98506 0.0 0.0 double; 2310 2311 98506 0.0 0.0 double; 2315 2316 98506 0.0 0.0 double; 2323 2324 98506 0.0 0.0 double; 2331 2332 98506 0.0 0.0 double; 2339 2340 98506 0.0 0.0 double; 2343 2344 98506 0.0 0.0 double; 2347 2348 98506 0.0 0.0 double; 2355 2356 98506 0.0 0.0 double; 2358 2359 98506 0.0 0.0 double; 2363 2364 98506 0.0 0.0 double; 2372 2373 98506 0.0 0.0 double; 2381 2382 98506 0.0 0.0 double; 2384 2385 98506 0.0 0.0 double; 2386 2388 98506 0.0 0.0 double; 2387 2389 98506 0.0 0.0 double; 2393 2394 98506 0.0 0.0 double; 2396 2397 98506 0.0 0.0 double; 2398 2400 98506 0.0 0.0 double; 2399 2401 98506 0.0 0.0 double; 2405 2406 98506 0.0 0.0 double; 2411 2412 98506 0.0 0.0 double; 2415 2416 98506 0.0 0.0 double; 2419 2420 98506 0.0 0.0 double; 2424 2425 98506 0.0 0.0 double; 2432 2433 98506 0.0 0.0 double; 2435 2437 98506 0.0 0.0 double; 2440 2441 98506 0.0 0.0 double; 2443 2444 98506 0.0 0.0 double; 2445 2447 98506 0.0 0.0 double; 2446 2448 98506 0.0 0.0 double; 2452 2453 98506 0.0 0.0 double; 2459 2460 98506 0.0 0.0 double; 2462 2463 98506 0.0 0.0 double; 2467 2468 98506 0.0 0.0 double; 2475 2476 98506 0.0 0.0 double; 2482 2483 98506 0.0 0.0 double; 2486 2487 98506 0.0 0.0 double; 2491 2492 98506 0.0 0.0 double; 2495 2497 98506 0.0 0.0 double; 2500 2501 98506 0.0 0.0 double; 2506 2507 98506 0.0 0.0 double; 2509 2510 98506 0.0 0.0 double; 2511 2513 98506 0.0 0.0 double; 2512 2514 98506 0.0 0.0 double; 2518 2519 98506 0.0 0.0 double; 2521 2522 98506 0.0 0.0 double; 2523 2524 98506 0.0 0.0 double; 2525 2528 98506 0.0 0.0 double; 2527 2529 98506 0.0 0.0 double; 2532 2533 98506 0.0 0.0 double; 2540 2541 98506 0.0 0.0 double; 2543 2544 98506 0.0 0.0 double; 2545 2547 98506 0.0 0.0 double; 2546 2548 98506 0.0 0.0 double; 2551 2552 98506 0.0 0.0 double; 2560 2561 98506 0.0 0.0 double; 2568 2569 98506 0.0 0.0 double; 2571 2572 98506 0.0 0.0 double; 2576 2577 98506 0.0 0.0 double; 2585 2586 98506 0.0 0.0 double; 2593 2594 98506 0.0 0.0 double; 2600 2601 98506 0.0 0.0 double; 2608 2609 98506 0.0 0.0 double; 2614 2615 98506 0.0 0.0 double; 2617 2618 98506 0.0 0.0 double; 2622 2623 98506 0.0 0.0 double; 2630 2631 98506 0.0 0.0 double; 2637 2638 98506 0.0 0.0 double; 2642 2643 98506 0.0 0.0 double; 2648 2649 98506 0.0 0.0 double; 2655 2656 98506 0.0 0.0 double; 2658 2659 98506 0.0 0.0 double; 2663 2664 98506 0.0 0.0 double; 2667 2668 98506 0.0 0.0 double; 2673 2674 98506 0.0 0.0 double; 2681 2682 98506 0.0 0.0 double; 2686 2687 98506 0.0 0.0 double; 2694 2695 98506 0.0 0.0 double; 2699 2700 98506 0.0 0.0 double; 2702 2703 98506 0.0 0.0 double; 2707 2708 98506 0.0 0.0 double; 2714 2715 98506 0.0 0.0 double; 2718 2719 98506 0.0 0.0 double; 2725 2726 98506 0.0 0.0 double; 2731 2732 98506 0.0 0.0 double; 2739 2740 98506 0.0 0.0 double; 2747 2748 98506 0.0 0.0 double; 2752 2753 98506 0.0 0.0 double; 2756 2757 98506 0.0 0.0 double; 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2936 98506 0.0 0.0 double; 2941 2942 98506 0.0 0.0 double; 2947 2948 98506 0.0 0.0 double; 2951 2952 98506 0.0 0.0 double; 2954 2956 98506 0.0 0.0 double; 2959 2960 98506 0.0 0.0 double; 2967 2968 98506 0.0 0.0 double; 2970 2972 98506 0.0 0.0 double; 2975 2976 98506 0.0 0.0 double; 2978 2980 98506 0.0 0.0 double; 2983 2984 98506 0.0 0.0 double; 2991 2992 98506 0.0 0.0 double; 2998 2999 98506 0.0 0.0 double; 3005 3006 98506 0.0 0.0 double; 3013 3014 98506 0.0 0.0 double; 3016 3017 98506 0.0 0.0 double; 3021 3022 98506 0.0 0.0 double; 3024 3025 98506 0.0 0.0 double; 3026 3028 98506 0.0 0.0 double; 3027 3029 98506 0.0 0.0 double; 3032 3033 98506 0.0 0.0 double; 3039 3040 98506 0.0 0.0 double; 3047 3048 98506 0.0 0.0 double; 3050 3052 98506 0.0 0.0 double; 3055 3056 98506 0.0 0.0 double; 3059 3060 98506 0.0 0.0 double; 3068 3069 98506 0.0 0.0 double; 3073 3074 98506 0.0 0.0 double; 3081 3082 98506 0.0 0.0 double; 3088 3089 98506 0.0 0.0 double; 3096 3097 98506 0.0 0.0 double; 3100 3101 98506 0.0 0.0 double; 3105 3106 98506 0.0 0.0 double; 3112 3113 98506 0.0 0.0 double; 3119 3120 98506 0.0 0.0 double; 3122 3123 98506 0.0 0.0 double; 3127 3128 98506 0.0 0.0 double; 3130 3131 98506 0.0 0.0 double; 3132 3134 98506 0.0 0.0 double; 3133 3135 98506 0.0 0.0 double; 3139 3140 98506 0.0 0.0 double; 3147 3148 98506 0.0 0.0 double; 3155 3156 98506 0.0 0.0 double; 3164 3165 98506 0.0 0.0 double; 3171 3172 98506 0.0 0.0 double; 3177 3178 98506 0.0 0.0 double; 3187 3186 98506 0.0 0.0 double; 3195 3194 98506 0.0 0.0 double; 3198 3199 98506 0.0 0.0 double; 3204 3205 98506 0.0 0.0 double; 3208 3209 98506 0.0 0.0 double; 3213 3214 98506 0.0 0.0 double; 3221 3222 98506 0.0 0.0 double; 3227 3228 98506 0.0 0.0 double; 3235 3236 98506 0.0 0.0 double; 3242 3243 98506 0.0 0.0 double; 3246 3247 98506 0.0 0.0 double; 3249 3250 98506 0.0 0.0 double; 3251 3253 98506 0.0 0.0 double; 3252 3254 98506 0.0 0.0 double; 3257 3258 98506 0.0 0.0 double; 3265 3266 98506 0.0 0.0 double; 3269 3270 98506 0.0 0.0 double; 3277 3278 98506 0.0 0.0 double; 3280 3281 98506 0.0 0.0 double; 3285 3286 98506 0.0 0.0 double; 3293 3294 98506 0.0 0.0 double; 3300 3301 98506 0.0 0.0 double; 3305 3306 98506 0.0 0.0 double; 3311 3312 98506 0.0 0.0 double; 3316 3317 98506 0.0 0.0 double; 3325 3326 98506 0.0 0.0 double; 3333 3334 98506 0.0 0.0 double; 3336 3337 98506 0.0 0.0 double; 3338 3339 98506 0.0 0.0 double; 3340 3343 98506 0.0 0.0 double; 3342 3344 98506 0.0 0.0 double; 3347 3348 98506 0.0 0.0 double; 3355 3356 98506 0.0 0.0 double; 3363 3364 98506 0.0 0.0 double; 3367 3368 98506 0.0 0.0 double; 3370 3371 98506 0.0 0.0 double; 3375 3376 98506 0.0 0.0 double; 3383 3384 98506 0.0 0.0 double; 3386 3387 98506 0.0 0.0 double; 3388 3390 98506 0.0 0.0 double; 3389 3391 98506 0.0 0.0 double; 3394 3395 98506 0.0 0.0 double; 3402 3403 98506 0.0 0.0 double; 3406 3407 98506 0.0 0.0 double; 3415 3416 98506 0.0 0.0 double; 3418 3419 98506 0.0 0.0 double; 3420 3422 98506 0.0 0.0 double; 3421 3423 98506 0.0 0.0 double; 3426 3427 98506 0.0 0.0 double; 3429 3430 98506 0.0 0.0 double; 3431 3433 98506 0.0 0.0 double; 3432 3434 98506 0.0 0.0 double; 3438 3439 98506 0.0 0.0 double; 3445 3446 98506 0.0 0.0 double; 3452 3453 98506 0.0 0.0 double; 3455 3456 98506 0.0 0.0 double; 3457 3459 98506 0.0 0.0 double; 3458 3460 98506 0.0 0.0 double; 3463 3464 98506 0.0 0.0 double; 3466 3467 98506 0.0 0.0 double; 3471 3472 98506 0.0 0.0 double; 3479 3480 98506 0.0 0.0 double; 3483 3484 98506 0.0 0.0 double; 3492 3493 98506 0.0 0.0 double; 3495 3497 98506 0.0 0.0 double; 3500 3501 98506 0.0 0.0 double; 3506 3507 98506 0.0 0.0 double; 3511 3512 98506 0.0 0.0 double; 3518 3519 98506 0.0 0.0 double; 3522 3523 98506 0.0 0.0 double; 3525 3526 98506 0.0 0.0 double; 3527 3529 98506 0.0 0.0 double; 3528 3530 98506 0.0 0.0 double; 3533 3534 98506 0.0 0.0 double; 3538 3539 98506 0.0 0.0 double; 3547 3548 98506 0.0 0.0 double; 3552 3553 98506 0.0 0.0 double; 3561 3560 98506 0.0 0.0 double; 3563 3564 98506 0.0 0.0 double; 3565 3566 98506 0.0 0.0 double; end "connect_atoms"; select ({990:3567}); color atoms opaque [xe9d8a6]; select ({0:3567}); Spacefill 0.0; select ({0:989}); color atoms opaque [x0a9396]; select /*16.2*/ BONDS ({0:3650}); wireframe 0.0; select ({16:56 65:87 97:161 184:207 220:281 327:369 415:445 496:546 577:635 659:682 690:752 807:879 894:927 944:982 1136:1194 1220:1285 1317:1352 1423:1457 1583:1626 1670:1727 1734:1758 1769:1789 1803:1863 1892:1924 1958:1981 2074:2140 2182:2253 2288:2336 2430:2464 2530:2597 2665:2696 2737:2753 2761:2848 2858:2883 2895:2932 2957:2980 3003:3044 3057:3093 3103:3183 3196:3239 3244:3266 3331:3360 3365:3468 3490:3544}); Cartoon 0.8; select ({0:15 57:64 88:96 162:183 208:219 282:326 370:414 446:495 547:576 636:658 683:689 753:806 880:893 928:943 983:1135 1195:1219 1286:1316 1353:1422 1458:1582 1627:1669 1728:1733 1759:1768 1790:1802 1864:1891 1925:1957 1982:2073 2141:2181 2254:2287 2337:2429 2465:2529 2598:2664 2697:2736 2754:2760 2849:2857 2884:2894 2933:2956 2981:3002 3045:3056 3094:3102 3184:3195 3240:3243 3267:3330 3361:3364 3469:3489 3545:3567}); Cartoon 0.15; select ({0:3567}); isosurface ID "smcdb_1" modelIndex 0 data "isosurface_smcdb_1.jvxl" #created by Jmol Version 16.4.13 2026-07-02 20:41 on Wed Sep 16 14:04:28 IDT 2026 solvent/molecular surface solvent-excluded surface with radius 1.4 -}|e $c~%0 c$}H= $c~%0 c%c%}O) %b~%0 ]$$%$%^'c%}%~%0 %c~%0 a'a~%0 b~%0 }:; $c~%0 ^$'%~%0 %X~%0 (%$%X~%0 ($~%0 $X'b~%0 b%}b~%0 %c%V%b'!,[,!+^'1%c$}F$ %c~%0 a'~%0 $]'~%0 $]'a~%0 }M: %c*^*~%0 %Y0W'$,W'$,W/Y'(%Z~%0 }7% %S%1~%0 Q'0~%0 Q~%0 1~%0 Q%%'+$$%P~%0 $(!,[-[,,~%0 L%~%0 ',%%~%0 ^%%'$~%0 Y$'+W%'$%(W~%1 $~%1 S%%'%~%0 X%%,!,W$'~%0 }f9 $c(_+^+%%X1W1W1V1W/Y~%1 %!~%0 ($!~%0 '%S%1~%0 Q'/'O,,'O,)*O-(*P,)%Q$$.W1*%M,%'~%0 %%~%0 K,($~%0 +L%20X~%0 %,V'%,R%%'%,Q2V1V2V1W~%0 %~%0 '%}{8 $a(`*^+]/X0W1R%%2R4W(%(Z~%0 '~%0 [~%0 '~%0 V$(%'~%0 Q*(,N,(+O-'*P-'(Q0%(O2%(N3$*M,~%0 0K,'0L',4I%,5R7Q6Q7P4T2V2V+~%0 'V~%0 %%'(U~%0 -~%0 U~%0 c$$$d%c%}G5 ~%0 b'`)_*%$Z/R~%0 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)'(%)%$$6*$$.$$%3(9$$(?$}p( $5$~;0 )7'+)'c%)*~%0 ,$'~%0 $$)~%0 -~%0 *%$%'~%0 .)$$9~%0 .$$~%0 4):$$~%0 }O* $')%d~%0 %,~%0 '*~%0 ',~%0 $%*'$%*)-$$*2'6~%0 2$$*3$}4* %'k,''~%0 %'''+/.-2'-':)5~%0 }y) ~%0 %m**('~%0 (()1,*%%).$%'-%7'1$$%}k( %$~%0 $$%m+)$$'~%1 %)~%0 5-)-,~%1 (,'~;0 )=%}t( N+($$%~%1 $'%-+-*'$'$*~%0 '~%0 *%)~%0 0%$$}b( J*''(~%0 $($,''$/+2$$$}P( H*)','***,%*~%1 )}m( *'~%0 )'()((,(,~%0 }c' $}/6 end "isosurface_nbh_1.jvxl"; isosurface ID "nbh_1" fill noMesh noDots frontOnly fullylit; color isosurface translucent 0.5; 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 2.335641; boundbox corners {-21.087997 -45.689 -44.389} {32.999 1.9249992 37.928} # volume = 211990.84; center {3.625784 -23.9323 -8.182171}; moveto -1.0 { -298 -615 730 142.95} 100.0 0.0 0.0 {3.625784 -23.9323 -8.182171} 54.274452 {0 0 0} 0 0 0 2.34 0.0 0.0; save orientation "default"; moveto 0.0 { -298 -615 730 142.95} 100.0 0.0 0.0 {3.625784 -23.9323 -8.182171} 54.274452 {0 0 0} 0 0 0 2.34 0.0 0.0;; slab 83;depth 17;slab on; set slabRange 0.0; set zShade true; set spinX 0; set spinY 30; set spinZ 0; set spinFps 30; set navX 0; set navY 0; set navZ 0; set navFps 10; } function _setSelectionState() { select ({0:3567}); set hideNotSelected false; } function _setState() { initialize; set refreshing false; _setWindowState; _setFileState; _setParameterState; _setModelState; _setPerspectiveState; _setSelectionState; set refreshing true; set antialiasDisplay true; set antialiasTranslucent true; set antialiasImages true; } _setState;