# ESI # DFT-optimized coordinates: # Ville R. I. Kaila, Robert Send, Dage Sundholm # Electrostatic Spectral Tuning Mechanism of the Green Fluorescent Protein #B3LYP/def2-SVP optimized p-HBDI protein model 161 H 0.6995608 -3.6178184 -5.5827471 H 4.0046897 -6.4165560 0.1789366 H -0.1527066 -4.6306513 -4.3972696 C -0.1653000 -3.6521200 -4.9000100 H 5.5749430 -4.5011447 -0.2345935 H -1.0805466 -3.5744075 -5.5074240 H 5.6329743 -4.9848532 1.4584254 C 3.7367610 -5.3887615 0.4747116 C 4.9797000 -4.5221200 0.6959900 O 1.3864632 -3.7928610 -2.4499001 H 3.0929962 -4.9699437 -0.3182639 H 3.1306273 -5.4583547 1.3957243 C 1.0599228 -2.6921638 -2.8783753 C -0.0984530 -2.5259922 -3.8655103 H 4.9287529 -1.0042941 -1.5790682 H -0.0710072 -1.5388262 -4.3504236 H 2.4197897 -1.6288153 -1.8036976 N 1.6709657 -1.5438358 -2.4827115 H 5.5467371 0.0788461 -2.8545311 H 1.4105509 -0.6027624 -2.7834222 C 4.6421578 -3.0904962 1.1073237 H -2.9004604 -1.1324342 -6.1582889 H -1.0214537 -2.5369733 -3.2556848 H 5.5294025 -2.4403472 1.1569286 H -7.5986508 -5.1899423 -0.5019549 O -4.3665536 -5.7794070 -0.5172505 C 5.3607000 -0.0091200 -1.7710100 H 3.9517031 -2.6335743 0.3785990 H -4.6716104 -1.3800606 -5.9810421 H 4.6096438 0.7506740 -1.4991581 H 7.3941456 -0.5843859 -1.3026331 H 4.1417574 -3.0673082 2.0923948 C -3.8353000 -0.7011200 -5.7680100 H -8.1026448 -6.5907578 -1.4770786 H -6.5899017 -5.0582829 -2.8306533 C -7.2343000 -6.0941200 -1.0170100 H -4.0058483 0.2589609 -6.2825013 H 1.0740708 2.2602384 -2.9286178 C 6.6590724 0.1741829 -0.9845902 C -4.9499051 -5.1467011 -1.4124806 C -6.1815659 -5.7427725 -2.0705746 O 0.8072447 1.3079365 -2.8373985 H 0.0025076 4.2354366 -5.9150388 H -0.4422794 0.8523651 -4.0222905 O 6.5064906 0.0198470 0.4137175 H -6.8053276 -6.7701423 -0.2623825 N -3.7434611 -0.4918229 -4.3386651 O -1.2885877 0.6960270 -4.4977797 O -5.4755414 -1.8566343 -3.7260554 H -0.1984719 -1.3199198 0.4483704 H 1.8855366 -1.4111958 1.3668246 H 7.1044634 1.1614870 -1.2294722 H -3.0672557 -5.1896969 0.3821041 O -2.5689351 -1.9388708 -0.4862935 H 5.9858570 0.7669824 0.7533044 H 0.0905471 1.4003558 -2.1829100 H -3.7958288 -3.4423880 -1.3887946 H -2.8821907 -0.0043872 -4.0478848 N -4.5764447 -3.9281440 -1.8309414 C -4.5960696 -1.0341510 -3.4579689 O -0.4580797 4.5619126 -5.1305447 H -5.8563096 -6.6592516 -2.5916811 H 7.5801785 0.1804464 3.1253219 H -1.6846975 1.5958157 -4.5405363 H 4.0684052 -0.3948399 1.9669127 H -3.1743955 -5.8907160 2.7202616 H 8.4052964 -0.0409825 4.6902139 C 2.0591329 -0.3483274 1.1771074 N -2.3958596 -4.5393292 0.8585814 C -0.1605606 -0.2611470 0.1701582 H 0.1339509 4.3245212 -4.3495641 C -2.3826004 -0.7554253 -0.8148122 H -1.9631716 -3.8689140 0.2255178 H 3.8492017 5.6152411 -3.7435863 H 6.6455167 -0.2597440 4.5721470 C 3.2763452 0.2086036 1.5234404 C 7.4947000 0.3498800 4.2129900 H -4.7505467 -6.5660756 4.3924459 H -5.0817940 -3.4146970 -2.5598197 C 1.0411466 0.4199092 0.5548659 C -1.2753580 0.1563639 -0.5096908 H -5.7844131 -5.4482017 3.4968534 N -3.2627847 0.0187339 -1.5511831 N -3.2005497 -4.9116288 2.9879919 C -4.5413020 -0.4837383 -2.0242382 H 2.6316252 5.0309798 -4.9084773 C -2.6974639 -4.0623185 2.0711673 H -4.8603573 -1.2813111 -1.3417591 C 2.9087000 5.8738800 -4.2570100 O 0.9121303 3.9691096 -2.9836751 C -5.1326626 -5.5285186 4.3836604 H -1.7943256 3.6998522 -4.7044771 C 3.5242987 1.5681030 1.2438028 H 3.1046662 6.7481798 -4.8989560 C 1.3002710 1.7939075 0.3148779 N -1.5601331 1.4095416 -1.0630409 O -2.4774471 3.1058750 -4.2821866 C -2.7116335 1.3028266 -1.6589263 O 4.7487814 2.0446593 1.5203208 H -5.2997356 0.3151988 -1.9886117 C -3.9442697 -4.5755127 4.1997034 H -4.1921490 2.0525758 -3.0187383 C 2.5186358 2.3609049 0.6547687 H -6.7735373 -5.9949383 5.7382909 H 0.5479686 2.4217970 -0.1614534 C 7.3248415 1.7986635 4.5384340 C 1.5563924 4.9028588 -2.4046600 N -2.4907067 -2.7696080 2.3445119 H -3.2835367 -4.6231741 5.0856048 H -2.3419351 -2.1763517 1.5269459 H 8.7914713 2.4010964 6.0909309 C -5.9413000 -5.2791200 5.6599900 C 1.7990157 6.1595264 -3.2407975 C -3.5119361 2.4439265 -2.2498872 H 4.8913651 3.0400247 1.3096528 H 2.6948600 3.4073607 0.4031891 C 7.9704036 2.6494420 5.4174437 H -4.2929301 -3.5335671 4.1119065 H 5.7205606 2.2916263 3.2075765 O 5.3170725 4.4938363 1.2393142 H -2.3080556 -2.3656322 3.2660251 H 2.0749843 6.9998331 -2.5859331 H 0.1428145 2.0107718 3.3678416 C -2.6666493 3.5418059 -2.9455168 H -6.3729939 -4.2644198 5.6731832 N 6.3778814 2.5921539 3.9269607 O 2.0413771 4.8259000 -1.2535038 H -4.3655828 4.8295063 -3.3942172 H 6.2778725 4.5949050 1.1970604 H -1.5776007 0.3660413 2.6446722 H 3.3849060 5.5974616 -0.8798982 H -5.3183810 -5.3903111 6.5631281 O 4.2697727 5.9883549 -0.5930489 H 0.8713556 6.4206818 -3.7737625 H 0.8068599 0.3649699 3.5043782 H 4.9370271 5.0618671 0.4923784 C 0.0457000 1.0518800 3.8999900 C -3.3603000 4.9018800 -2.9490100 H 3.7668041 7.9932487 -0.9030584 N -4.3776255 2.9612126 -1.1975617 C -1.3532232 0.4794123 3.7168010 N 7.4470301 3.9188482 5.3499691 C 6.4949415 3.8517100 4.4458846 O -6.3273517 2.2713377 -2.1439006 H -2.1130794 1.1698452 4.1332619 C -5.7431536 2.8950871 -1.2713242 C 4.0757000 7.2958800 -0.1020100 H -2.7630941 5.5937588 -3.5626505 H -3.9459700 3.4776957 -0.4397113 H -3.4451519 5.3388842 -1.9419090 H 3.3171652 7.3412407 0.7031264 H 0.2632336 1.2379159 4.9668037 H -1.2453837 -0.7928350 5.2105082 O -1.5110902 -0.8262253 4.2811282 H 5.8625742 4.6722757 4.1042489 H 5.0289716 7.6645842 0.3105302 C -6.4833000 3.6698800 -0.2060100 H -7.3523378 3.0830184 0.1233681 H -5.8617936 3.9308808 0.6638422 H -6.8685087 4.6013900 -0.6522785 H -1.6917122 3.6309238 -2.4322111 #p-HBDI vacuum model (fixed to protein conformation) 28 H -0.1984699 -1.3199196 0.4483699 H 1.8855395 -1.4111996 1.3668196 O -2.5689393 -1.9388695 -0.4862899 H 4.0684089 -0.3948399 1.9669094 C 2.0591294 -0.3483299 1.1771097 C -0.1605600 -0.2611499 0.1701600 C -2.3825993 -0.7554298 -0.8148098 C 3.2763491 0.2085999 1.5234396 C 1.0411497 0.4199099 0.5548698 C -1.2753596 0.1563600 -0.5096899 N -3.2627791 0.0187300 -1.5511796 C -4.5412987 -0.4837399 -2.0242394 H -4.6129775 -1.5263560 -1.6835012 C 3.5242990 1.5680996 1.2437997 C 1.3002696 1.7939095 0.3148799 N -1.5601296 1.4095396 -1.0630397 C -2.7116292 1.3028296 -1.6589295 O 4.7487787 2.0446594 1.5203196 H -5.3830333 0.0912317 -1.6047797 H -3.8359441 2.2276302 -3.2809889 C 2.5186393 2.3608993 0.6547698 H 0.5479698 2.4217993 -0.1614500 C -3.5119390 2.4439293 -2.2498894 H 4.8913686 3.0400191 1.3096496 H 2.6948592 3.4073590 0.4031899 H -4.6059346 -0.4593260 -3.1243794 H -4.4170478 2.6210874 -1.6444995 H -2.8947165 3.3512537 -2.2445448 #B3LYP/def2-SVP optimized p-HBDI vacuum model 28 H -0.2028478 -1.4102335 0.4675105 H 1.9469657 -1.4065740 1.4303833 O -2.6409904 -1.9719904 -0.4804156 H 4.0808855 -0.2796861 2.0590433 C 2.0993697 -0.3531568 1.1781955 C -0.1460390 -0.3616817 0.1543043 C -2.4274414 -0.8095846 -0.7631613 C 3.2922882 0.2634239 1.5341018 C 1.0745352 0.3440978 0.4957444 C -1.2538897 0.0767515 -0.5058853 N -3.3084017 0.0414570 -1.4547383 C -4.6100084 -0.3711931 -1.9285473 H -4.7467934 -1.4170652 -1.6176484 C 3.4974212 1.6156491 1.2156739 C 1.3012860 1.7053591 0.1832758 N -1.5098946 1.3425097 -1.0424576 C -2.6930777 1.2837303 -1.5777156 O 4.6725774 2.1811982 1.5806330 H -5.4167808 0.2382639 -1.4889418 H -3.6022469 2.1641442 -3.3194088 C 2.4921137 2.3286466 0.5388789 H 0.5211531 2.2567977 -0.3432670 C -3.3683148 2.4186265 -2.2717023 H 4.6865968 3.1073082 1.3032215 H 2.6517713 3.3838716 0.2915030 H -4.6829815 -0.3167043 -3.0276006 H -4.3206857 2.6798940 -1.7795747 H -2.7056460 3.2929144 -2.2550911 #B3LYP/def2-SVP optimized p-HBDI- protein model 161 H -7.3768329 3.0819223 0.0857799 H -6.8821979 4.6280007 -0.6223750 O -6.3454837 2.3884867 -2.2278945 C -6.5026090 3.6763690 -0.2156900 C -5.7640193 2.9454328 -1.3093520 H -5.8833896 3.8953535 0.6671464 H -3.4910619 5.3400340 -1.9523718 H -4.3749192 4.8241347 -3.4227824 H -3.9844468 0.2656648 -6.3028790 C -3.3796100 4.9083710 -2.9586900 H -2.7838180 5.6130503 -3.5599570 H -6.8020729 -6.7619892 -0.2840384 O -5.5531868 -1.7997596 -3.7702998 H -5.3630662 0.3581558 -2.0141563 H -4.7119611 -1.3454561 -5.9933192 N -4.3991497 2.9719704 -1.2071024 H -4.2197931 2.0915266 -3.0358282 C -3.8546100 -0.6946290 -5.7776910 C -4.6642189 -0.9985046 -3.4798946 H -3.9665242 3.4119563 -0.4030304 N -3.7802351 -0.4791698 -4.3496238 H -4.9487519 -1.2476458 -1.3693893 C -7.2536110 -6.0876310 -1.0266890 H -8.1444211 -6.5786720 -1.4482926 C -4.6162370 -0.4512295 -2.0475293 C -3.5338364 2.4559152 -2.2582553 H -7.5878325 -5.1754186 -0.5052796 C -2.6766386 3.5522165 -2.9399273 H -2.9373635 0.0105703 -4.0415214 H -2.9311307 -1.1625957 -6.1518187 O -2.4671912 3.1045904 -4.2692250 H -5.9335151 -6.6781408 -2.6432536 H -1.7113847 3.6413069 -2.4077519 H -1.6951524 3.5710351 -4.6815507 C -6.2369816 -5.7548091 -2.1214771 N -3.3300253 0.0251621 -1.5783654 C -2.7530035 1.2907723 -1.6917442 H -5.1649430 -3.4190616 -2.6193375 C -4.9868809 -5.1596153 -1.4990052 N -4.6358023 -3.9315196 -1.9092995 O -0.1279093 3.7819293 -5.3802830 H -6.3663025 -4.2474605 5.6720781 O -1.1909398 0.7493503 -4.7662569 H -1.7054000 1.5735959 -4.6317765 H -3.8579541 -3.4326548 -1.4738750 O -4.3775664 -5.8017244 -0.6289463 H -6.6665467 -5.0746242 -2.8736629 H 0.0147519 2.8692276 -5.6791021 H 1.2876405 6.8364977 -3.1542715 H -2.3389765 -2.3877735 3.2146929 H -2.4798497 -2.1706696 1.4846726 H 0.4337645 3.8717764 -4.5796472 C -2.4487317 -0.7824542 -0.8664746 N -1.5853611 1.3553281 -1.1133693 H 2.2281007 5.3638924 -4.9780057 H -0.4291651 0.8678042 -4.1587442 O -2.6701926 -1.9727211 -0.5552401 N -2.6158098 -2.7663811 2.3033512 C -5.9606090 -5.2726280 5.6503090 H -5.8304950 -5.4356381 3.4854268 H -6.8095266 -5.9679160 5.7348849 H -4.2952628 -3.5567591 4.1112992 H -2.0986754 0.7188936 4.1889008 H -0.9861108 -2.6515844 -3.1611973 H -1.1345120 -3.5755640 -5.4625617 H -5.3309725 -5.4024052 6.5461961 C 2.1596091 6.1835824 -2.9618915 C -1.3308212 0.0897722 -0.5722537 O 1.1308667 4.0192970 -2.9512031 C 2.8893890 5.8803710 -4.2666890 C 1.6064510 4.9406373 -2.2884261 C -5.1712623 -5.5360383 4.3646676 H 3.2376073 6.8110029 -4.7401874 O -1.1586409 -1.0826878 4.1540227 C -2.7849527 -4.0661400 2.0226242 H -0.1070011 -4.6467241 -4.4601045 C -3.9661042 -4.6059697 4.1766630 H 0.3880247 2.3497757 0.0032974 O 1.5972429 4.8875408 -0.9845801 C -1.2466917 0.2601731 3.6603933 H -2.1086219 -3.8141776 0.1689353 H 2.8031155 6.7320069 -2.2625744 C -0.1846100 -3.6456300 -4.9096910 H -1.4929971 0.2549625 2.5812383 C -0.1020767 -2.5725925 -3.8215926 H 3.4302026 8.1054817 -0.5318134 H 3.7688005 5.2401246 -4.0928592 N -2.4888546 -4.5183734 0.8013779 N -3.2452624 -4.9304042 2.9473311 H -4.8128385 -6.5821386 4.3636685 H -0.2635473 -1.4035003 3.9707793 H -0.1354104 -1.5618730 -4.2560057 O 0.7267095 1.2619476 -2.8318074 H 0.0005793 1.3992786 -2.1877419 C -0.2097365 -0.3546693 0.1115905 H 2.2029833 5.5608521 -0.5008948 H -3.2922319 -4.6793547 5.0503029 O 1.4985166 -3.8532424 -2.5535766 C 1.1173381 -2.7462519 -2.9116560 H 0.6390418 -3.5410589 -5.6348043 C 1.1789426 1.7179376 0.4082164 H 0.2617066 1.1235848 4.9651289 H -0.2512895 -1.4250663 0.3427646 H -3.2051722 -5.9089407 2.6788557 C 0.0263900 1.0583690 3.8903100 H -3.1290187 -5.1958643 0.3218514 C 4.0563890 7.3023700 -0.1116900 H -0.0828433 2.0807993 3.4968803 H 4.6675274 7.7460842 0.6940710 H 1.1360589 2.1487701 -2.8573935 C 0.9591186 0.3119956 0.5384785 H 2.5288617 3.3555557 0.6587248 H 4.7469153 6.9429268 -0.8983373 O 3.2184336 6.2827967 0.3899281 N 1.7194817 -1.5966526 -2.5057069 C 2.3724007 2.2855750 0.7821018 H 1.3984223 -0.6583092 -2.7445433 H 0.8826940 0.6021267 3.3693700 H 3.8078728 5.6240720 0.8673775 H 2.5008306 -1.6800950 -1.8642506 C 2.0115812 -0.4658060 1.1125737 H 1.8623394 -1.5440284 1.2274484 C 3.4583642 1.4934863 1.2870268 C 3.2103829 0.0926267 1.4835535 H 4.5090036 0.6734129 -1.5246511 H 6.9333434 1.3245663 -1.1434337 O 4.9564122 4.6333137 1.4030330 H 5.5632331 0.1245567 -2.8539818 O 4.6132957 2.0050683 1.5259332 H 4.8437494 3.6392013 1.3709976 C 5.3413890 -0.0026320 -1.7806890 H 5.4985273 4.7999740 2.1862357 H 3.1174261 -4.9605551 -0.4079206 C 6.5810865 0.2930046 -0.9317244 H 3.9729616 -2.6195684 0.3027492 H 4.0200823 -0.5197556 1.8801730 H 5.8291661 0.8171095 0.8040087 H 7.3995873 -0.3817881 -1.2381338 H 5.0024317 -1.0390582 -1.6227588 O 6.3884235 0.0950742 0.4518332 C 3.7216380 -5.3748601 0.4178278 H 3.0738180 -5.4304535 1.3112695 C 4.6199476 -3.0786792 1.0679870 H 4.0716647 -3.0417831 2.0266723 H 5.4219572 2.0059358 3.1453420 H 4.8475207 4.1529452 4.3759272 H 3.9945041 -6.4079801 0.1457673 H 5.5097597 -2.4365759 1.1567348 H 5.5973850 -4.5102641 -0.2165889 C 4.9603880 -4.5156290 0.6863100 N 5.8915018 2.3078828 4.0102697 C 5.6443660 3.4716368 4.6813133 H 6.8185487 -0.4794861 4.5051466 H 5.5745625 -4.9774180 1.4813184 N 6.4535278 3.6324228 5.7069590 C 6.9363098 1.6789706 4.6475761 C 7.4753910 0.3563690 4.2033100 C 7.2625213 2.5225875 5.6966150 H 8.4640629 0.1765646 4.6513119 H 7.5783396 0.3044116 3.1061850 H 8.0465010 2.3761181 6.4407485 #p-HBDI- vacuum model (fixed to protein conformation) 27 H -5.4543277 0.1267061 -1.6189545 H -3.8698256 2.2765011 -3.2951657 H -4.6921978 -1.4973220 -1.7130271 C -4.6162387 -0.4512299 -2.0475294 C -3.5338390 2.4559193 -2.2582594 N -3.3300291 0.0251600 -1.5783696 C -2.7529992 1.2907696 -1.6917395 C -2.4487293 -0.7824498 -0.8664698 N -1.5853596 1.3553296 -1.1133697 O -2.6701893 -1.9727194 -0.5552398 C -1.3308196 0.0897700 -0.5722498 H 0.3880199 2.3497793 0.0033000 C -0.2097399 -0.3546699 0.1115900 C 1.1789397 1.7179395 0.4082199 H -0.2512899 -1.4250696 0.3427599 C 0.9591197 0.3119999 0.5384798 H 2.5288593 3.3555591 0.6587198 C 2.3723993 2.2855794 0.7820998 C 2.0115794 -0.4658099 1.1125697 H 1.8623395 -1.5440296 1.2274497 C 3.4583590 1.4934896 1.2870296 C 3.2103791 0.0926300 1.4835496 O 4.6132987 2.0050694 1.5259296 H 4.0200789 -0.5197599 1.8801695 H -4.6972735 -0.4175855 -3.1487427 H -4.4348323 2.6611081 -1.6514481 H -2.8909452 3.3466193 -2.2419707 #B3LYP/def2-SVP optimized p-HBDI- vacuum model 27 H -5.5053466 0.1524734 -1.5244701 H -3.7102883 2.2505282 -3.3104023 H -4.7588244 -1.4661633 -1.7206859 C -4.6704960 -0.4020471 -1.9912000 C -3.4928778 2.4471528 -2.2442106 N -3.3878897 0.0327111 -1.5117316 C -2.8030739 1.2939908 -1.5901462 C -2.4795514 -0.8294610 -0.8453926 N -1.6230374 1.3384011 -1.0475598 O -2.7039197 -2.0187494 -0.6186837 C -1.3488941 0.0550806 -0.5613666 H 0.4725167 2.2524061 -0.2769439 C -0.2010637 -0.3826205 0.0947142 C 1.2477490 1.6760160 0.2331706 H -0.2548883 -1.4473572 0.3564161 C 0.9864118 0.2816264 0.4723935 H 2.6056450 3.3306214 0.4407047 C 2.4195613 2.2672753 0.6269701 C 2.0215950 -0.4535783 1.1437545 H 1.8469499 -1.5195711 1.3373624 C 3.4912525 1.5396598 1.3127627 C 3.1996535 0.1234308 1.5413698 O 4.5551575 2.0791923 1.6693214 H 3.9759321 -0.4570219 2.0509613 H -4.7665595 -0.3072189 -3.0886888 H -4.4571533 2.6865683 -1.7588850 H -2.8383610 3.3266458 -2.1767273