id summary reporter owner description type status priority milestone component version resolution keywords cc blockedby blocking notify_on_close platform project 18750 Coulombic failure marcinwojciech.balcerzyk@… Eric Pettersen "{{{ The following bug report has been submitted: Platform: Windows-10-10.0.26100 ChimeraX Version: 1.11.dev202508260522 (2025-08-26 05:22:39 UTC) Description I loaded 4PYP GLUT1 protein, removed the ligand and added the glucose at the entrance (attached 4PYP_prepared_glucose0.pdb file). When I selected both protein and glucose AND in Molecule Display tab pressed electrostatic (equivalent to command coulombic sel) i see opened command window which is hanged with the error: ""(UNK) bash.exe: warning: could not find /tmp, please create!"" I don´t mind creating a /tmp file, but I do not know where! Here is the output window: coulombic sel Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue UNK (net charge -7) with am1-bcc method Running ANTECHAMBER command: C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.in.mol2 -fi mol2 -o C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.out.mol2 -fo mol2 -c bcc -nc -7 -j 5 -s 2 -dr n (UNK) Cygwin WARNING: (UNK) Couldn't compute FAST_CWD pointer. This typically occurs if you're using (UNK) an older Cygwin version on a newer Windows. Please update to the latest (UNK) available Cygwin version from https://cygwin.com/. If the problem persists, (UNK) please see https://cygwin.com/problems.html (UNK) (UNK) (UNK) Welcome to antechamber 20.0: molecular input file processor. (UNK) (UNK) Info: Finished reading file (C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.in.mol2); atoms read (17), bonds read (17). (UNK) Info: Determining atomic numbers from atomic symbols which are case sensitive. (UNK) Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/bondtype"" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac (UNK) bash.exe: warning: could not find /tmp, please create! (UNK) (UNK) (UNK) Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/atomtype"" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff (UNK) bash.exe: warning: could not find /tmp, please create! (UNK) Info: Total number of electrons: 96; net charge: -7 (UNK) (UNK) Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/sqm"" -O -i sqm.in -o sqm.out (UNK) bash.exe: warning: could not find /tmp, please create! Contents of sqm.out: -------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 36 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-07 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-05 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 53 | QMMM: diag iterations used for timing = 15 | QMMM: | QMMM: Internal diag routine = 0.005563 seconds | QMMM: Dspev diag routine = 0.005183 seconds | QMMM: Dspevd diag routine = 0.004217 seconds | QMMM: Dspevx diag routine = 0.016751 seconds | QMMM: Dsyev diag routine = 0.004829 seconds | QMMM: Dsyevd diag routine = 0.022006 seconds | QMMM: Dsyevr diag routine = 0.006645 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000740 seconds | QMMM: | QMMM: Using dspevd routine (diag_routine=3). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 O 594.8880 -49.2410 190.0870 QMMM: 2 2 C 592.7210 -50.2600 190.5330 QMMM: 3 3 C 592.8010 -49.8380 192.0150 QMMM: 4 4 C 594.1520 -50.4520 189.9680 QMMM: 5 5 C 593.7220 -48.6140 192.1390 QMMM: 6 6 C 595.0780 -48.9030 191.4520 QMMM: 7 7 C 594.1060 -50.8520 188.4860 QMMM: 8 8 O 592.9940 -50.2760 187.8540 QMMM: 9 9 H 592.2250 -50.3810 188.4730 QMMM: 10 10 O 591.9530 -51.4310 190.3910 QMMM: 11 11 H 591.1170 -51.3060 190.9110 QMMM: 12 12 O 595.9140 -47.7780 191.5400 QMMM: 13 13 H 595.3670 -46.9840 191.3050 QMMM: 14 14 O 591.5290 -49.5140 192.5140 QMMM: 15 15 H 591.0340 -50.3650 192.6300 QMMM: 16 16 O 593.9000 -48.2500 193.4840 QMMM: 17 17 H 593.6950 -47.2810 193.5640 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 1762.0501 kcal/mol 68.1697 kcal/(mol*A) xmin 20 1299.1693 kcal/mol 22.4071 kcal/(mol*A) xmin 30 1070.8292 kcal/mol 12.4207 kcal/(mol*A) xmin 40 944.8395 kcal/mol 9.6563 kcal/(mol*A) xmin 50 864.9424 kcal/mol 8.7053 kcal/(mol*A) xmin 60 808.0713 kcal/mol 7.0374 kcal/(mol*A) xmin 70 765.5911 kcal/mol 5.6146 kcal/(mol*A) xmin 80 732.9331 kcal/mol 4.9461 kcal/(mol*A) xmin 90 706.9628 kcal/mol 4.1778 kcal/(mol*A) xmin 100 685.9195 kcal/mol 4.0139 kcal/(mol*A) xmin 110 668.5267 kcal/mol 4.0460 kcal/(mol*A) xmin 120 653.8142 kcal/mol 3.9521 kcal/(mol*A) xmin 130 641.2760 kcal/mol 4.0893 kcal/(mol*A) xmin 140 630.4561 kcal/mol 4.1020 kcal/(mol*A) xmin 150 621.0427 kcal/mol 4.0217 kcal/(mol*A) xmin 160 612.7902 kcal/mol 4.4164 kcal/(mol*A) xmin 170 605.3967 kcal/mol 4.2101 kcal/(mol*A) xmin 180 598.6733 kcal/mol 3.9630 kcal/(mol*A) xmin 190 592.6718 kcal/mol 3.7901 kcal/(mol*A) xmin 200 587.4819 kcal/mol 6.5135 kcal/(mol*A) xmin 210 583.3858 kcal/mol 11.6131 kcal/(mol*A) xmin 220 579.6635 kcal/mol 13.4389 kcal/(mol*A) xmin 230 576.0220 kcal/mol 13.4443 kcal/(mol*A) xmin 240 572.1715 kcal/mol 9.8178 kcal/(mol*A) xmin 250 568.6333 kcal/mol 7.8178 kcal/(mol*A) xmin 260 565.2879 kcal/mol 8.3807 kcal/(mol*A) xmin 270 561.8971 kcal/mol 6.0459 kcal/(mol*A) xmin 280 558.9409 kcal/mol 5.2363 kcal/(mol*A) xmin 290 556.4083 kcal/mol 5.0668 kcal/(mol*A) xmin 300 554.0324 kcal/mol 4.7436 kcal/(mol*A) xmin 310 551.9250 kcal/mol 4.6601 kcal/(mol*A) xmin 320 549.9616 kcal/mol 4.3787 kcal/(mol*A) xmin 330 548.2094 kcal/mol 4.2448 kcal/(mol*A) xmin 340 546.6636 kcal/mol 4.0757 kcal/(mol*A) xmin 350 545.1815 kcal/mol 4.1274 kcal/(mol*A) xmin 360 543.8744 kcal/mol 3.9832 kcal/(mol*A) xmin 370 542.8027 kcal/mol 3.8202 kcal/(mol*A) xmin 380 541.6399 kcal/mol 3.6538 kcal/(mol*A) xmin 390 540.1312 kcal/mol 3.0992 kcal/(mol*A) xmin 400 538.6401 kcal/mol 3.0115 kcal/(mol*A) xmin 410 537.4547 kcal/mol 2.8734 kcal/(mol*A) xmin 420 535.9368 kcal/mol 2.5737 kcal/(mol*A) xmin 430 534.2959 kcal/mol 2.4193 kcal/(mol*A) xmin 440 532.6698 kcal/mol 3.0125 kcal/(mol*A) xmin 450 531.3961 kcal/mol 3.5387 kcal/(mol*A) xmin 460 530.3017 kcal/mol 3.4816 kcal/(mol*A) xmin 470 529.3525 kcal/mol 3.4556 kcal/(mol*A) xmin 480 528.5367 kcal/mol 3.7926 kcal/(mol*A) xmin 490 527.8649 kcal/mol 4.5772 kcal/(mol*A) xmin 500 527.1798 kcal/mol 4.7813 kcal/(mol*A) xmin 510 526.4211 kcal/mol 4.5022 kcal/(mol*A) xmin 520 525.6214 kcal/mol 3.9031 kcal/(mol*A) xmin 530 524.9905 kcal/mol 4.2433 kcal/(mol*A) xmin 540 523.7204 kcal/mol 2.8425 kcal/(mol*A) xmin 550 522.7934 kcal/mol 2.0747 kcal/(mol*A) xmin 560 521.9993 kcal/mol 1.7983 kcal/(mol*A) xmin 570 521.2861 kcal/mol 1.6714 kcal/(mol*A) xmin 580 520.6358 kcal/mol 1.6930 kcal/(mol*A) xmin 590 519.9979 kcal/mol 1.6243 kcal/(mol*A) xmin 600 519.4241 kcal/mol 1.3747 kcal/(mol*A) xmin 610 518.8154 kcal/mol 1.1714 kcal/(mol*A) xmin 620 518.2977 kcal/mol 1.4342 kcal/(mol*A) xmin 630 517.7784 kcal/mol 1.6048 kcal/(mol*A) xmin 640 517.2570 kcal/mol 1.6603 kcal/(mol*A) xmin 650 516.7283 kcal/mol 1.7030 kcal/(mol*A) xmin 660 516.1698 kcal/mol 1.6487 kcal/(mol*A) xmin 670 515.6048 kcal/mol 1.6471 kcal/(mol*A) xmin 680 515.0388 kcal/mol 1.6282 kcal/(mol*A) xmin 690 514.4702 kcal/mol 1.5721 kcal/(mol*A) xmin 700 513.8909 kcal/mol 1.5933 kcal/(mol*A) xmin 710 513.2926 kcal/mol 1.5787 kcal/(mol*A) xmin 720 512.6510 kcal/mol 1.7350 kcal/(mol*A) xmin 730 512.0014 kcal/mol 1.7535 kcal/(mol*A) xmin 740 511.3099 kcal/mol 1.8625 kcal/(mol*A) xmin 750 510.6185 kcal/mol 2.2908 kcal/(mol*A) xmin 760 509.8478 kcal/mol 2.2492 kcal/(mol*A) xmin 770 509.0793 kcal/mol 2.2317 kcal/(mol*A) xmin 780 508.4610 kcal/mol 2.0156 kcal/(mol*A) xmin 790 507.7708 kcal/mol 1.1760 kcal/(mol*A) xmin 800 507.1333 kcal/mol 1.0884 kcal/(mol*A) xmin 810 506.5773 kcal/mol 1.2688 kcal/(mol*A) xmin 820 506.0702 kcal/mol 1.1285 kcal/(mol*A) xmin 830 505.5769 kcal/mol 1.1832 kcal/(mol*A) xmin 840 505.1224 kcal/mol 1.1501 kcal/(mol*A) xmin 850 504.7353 kcal/mol 1.4043 kcal/(mol*A) xmin 860 504.3178 kcal/mol 1.0309 kcal/(mol*A) xmin 870 503.9607 kcal/mol 0.8828 kcal/(mol*A) xmin 880 503.6192 kcal/mol 0.6737 kcal/(mol*A) xmin 890 503.3691 kcal/mol 1.0249 kcal/(mol*A) xmin 900 503.1168 kcal/mol 0.8966 kcal/(mol*A) xmin 910 502.8627 kcal/mol 0.5088 kcal/(mol*A) xmin 920 502.6486 kcal/mol 1.5240 kcal/(mol*A) xmin 930 502.4405 kcal/mol 1.8493 kcal/(mol*A) xmin 940 502.2323 kcal/mol 1.6800 kcal/(mol*A) xmin 950 502.0046 kcal/mol 1.2847 kcal/(mol*A) xmin 960 501.8036 kcal/mol 1.2301 kcal/(mol*A) xmin 970 501.6124 kcal/mol 1.1822 kcal/(mol*A) xmin 980 501.4353 kcal/mol 1.3061 kcal/(mol*A) xmin 990 501.1558 kcal/mol 1.3097 kcal/(mol*A) xmin 1000 500.8523 kcal/mol 1.0356 kcal/(mol*A) xmin 1010 500.6220 kcal/mol 1.1015 kcal/(mol*A) xmin 1020 500.4097 kcal/mol 1.0022 kcal/(mol*A) xmin 1030 500.2073 kcal/mol 0.9362 kcal/(mol*A) xmin 1040 500.0102 kcal/mol 0.8850 kcal/(mol*A) xmin 1050 499.8218 kcal/mol 0.9028 kcal/(mol*A) xmin 1060 499.6350 kcal/mol 0.8668 kcal/(mol*A) xmin 1070 499.4534 kcal/mol 0.8516 kcal/(mol*A) xmin 1080 499.2749 kcal/mol 0.8583 kcal/(mol*A) xmin 1090 499.0955 kcal/mol 0.9711 kcal/(mol*A) xmin 1100 498.8014 kcal/mol 0.8729 kcal/(mol*A) xmin 1110 498.6083 kcal/mol 0.9317 kcal/(mol*A) xmin 1120 498.4224 kcal/mol 0.8334 kcal/(mol*A) xmin 1130 498.2230 kcal/mol 0.9716 kcal/(mol*A) xmin 1140 498.0373 kcal/mol 1.0666 kcal/(mol*A) xmin 1150 497.8647 kcal/mol 0.8305 kcal/(mol*A) xmin 1160 497.7040 kcal/mol 0.8766 kcal/(mol*A) xmin 1170 497.5536 kcal/mol 0.9364 kcal/(mol*A) xmin 1180 497.4155 kcal/mol 0.9063 kcal/(mol*A) xmin 1190 497.2921 kcal/mol 1.1245 kcal/(mol*A) xmin 1200 497.1651 kcal/mol 1.0800 kcal/(mol*A) xmin 1210 497.0459 kcal/mol 1.1230 kcal/(mol*A) xmin 1220 496.9227 kcal/mol 1.0175 kcal/(mol*A) xmin 1230 496.8091 kcal/mol 1.0833 kcal/(mol*A) xmin 1240 496.6894 kcal/mol 1.0254 kcal/(mol*A) xmin 1250 496.5677 kcal/mol 0.9763 kcal/(mol*A) xmin 1260 496.4438 kcal/mol 0.9350 kcal/(mol*A) xmin 1270 496.3173 kcal/mol 0.8998 kcal/(mol*A) xmin 1280 496.1373 kcal/mol 1.3163 kcal/(mol*A) xmin 1290 495.9733 kcal/mol 1.1538 kcal/(mol*A) xmin 1300 495.8141 kcal/mol 1.0920 kcal/(mol*A) xmin 1310 495.6611 kcal/mol 1.0968 kcal/(mol*A) xmin 1320 495.5121 kcal/mol 1.0206 kcal/(mol*A) xmin 1330 495.3495 kcal/mol 1.2755 kcal/(mol*A) xmin 1340 495.1844 kcal/mol 0.6214 kcal/(mol*A) xmin 1350 495.0455 kcal/mol 0.7682 kcal/(mol*A) xmin 1360 494.9069 kcal/mol 0.8096 kcal/(mol*A) xmin 1370 494.7854 kcal/mol 0.7963 kcal/(mol*A) xmin 1380 494.6772 kcal/mol 0.9751 kcal/(mol*A) xmin 1390 494.5619 kcal/mol 0.6794 kcal/(mol*A) xmin 1400 494.4350 kcal/mol 0.5220 kcal/(mol*A) xmin 1410 494.3024 kcal/mol 0.6461 kcal/(mol*A) xmin 1420 494.1841 kcal/mol 0.8680 kcal/(mol*A) xmin 1430 494.0766 kcal/mol 0.9016 kcal/(mol*A) xmin 1440 493.9728 kcal/mol 0.7345 kcal/(mol*A) xmin 1450 493.8701 kcal/mol 0.6641 kcal/(mol*A) xmin 1460 493.7615 kcal/mol 0.6062 kcal/(mol*A) Failure running ANTECHAMBER for residue UNK Check reply log for details QWindowsWindow::setGeometry: Unable to set geometry 1050x852+2163+1139 (frame: 1074x916+2151+1087) on QWidgetWindow/""QDockWidgetClassWindow"" on ""\\.\DISPLAY1"". Resulting geometry: 1044x835+2166+1153 (frame: 1068x899+2154+1101) margins: 12, 52, 12, 12 minimum size: 600x333 maximum size: 524287x524287 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0, y=0), maxtrack=POINT(x=917526, y=917566), mintrack=POINT(x=1074, y=647))) Log: Startup Messages --- warning | Unknown Vendor ID: 0x4d4f4351 UCSF ChimeraX version: 1.11.dev202508260522 (2025-08-26) © 2016-2025 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP.pdb"" 4PYP.pdb title: Crystal structure of the human glucose transporter GLUT1 [more info...] Chain information for 4PYP.pdb #1 --- Chain | Description | UniProt A | solute carrier family 2, facilitated glucose transporter member 1 | GTR1_HUMAN 1-492 Non-standard residues in 4PYP.pdb #1 --- BNG — nonyl β-D-glucopyranoside (β-nonylglucoside; nonyl β-D-glucoside; nonyl D-glucoside; nonyl glucoside) 3490 atoms have anisotropic B-factors. Depict anisotropic information with Thermal Ellipsoids [start tool...] or the aniso command. > rainbow > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose0.pdb"" > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose1.pdb"" > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose2.pdb"" > hide #1 models > show #1 models > ui tool show ""Side View"" > hide #4 models > show #4 models > hide #4 models > show #4 models > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose3.pdb"" > hide #4 models > hide #5 models > show #5 models > hide #5 models > show #5 models > show #4 models > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose4.pdb"" > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose5.pdb"" > hide #6 models > hide #5 models > show #5 models > hide #5 models > hide #4 models > hide #3 models > hide #2 models > hide #7 models > show #7 models > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose6.pdb"" > hide #7 models > show #7 models > hide #7 models > hide #8 models > show #8 models > show #2 models > hide #2 models > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared_glucose7.pdb"" > show #6 models > hide #6 models > show #6 models > color #1,6,8-9 bychain > rainbow #1,6,8-9 [Repeated 1 time(s)] > nucleotides #1,6,8-9 atoms > style nucleic & #1,6,8-9 stick Changed 0 atom styles > select #1/A 3490 atoms, 3573 bonds, 448 residues, 1 model selected > nucleotides sel atoms > style nucleic & sel stick Changed 0 atom styles > select #1/A 3490 atoms, 3573 bonds, 448 residues, 1 model selected > style sel stick Changed 3490 atom styles > show #2 models > show #3 models > hide #1 models > show #4 models > show #5 models > show #7 models > select subtract #1 Nothing selected > hide #2 models > hide #3 models > hide #4 models > hide #5 models > hide #6 models > hide #7 models > hide #8 models > hide #9 models > show #1 models > show #2 models > hide #2 models > show #2 models > show #3 models > show #4 models > show #5 models > show #6 models > show #7 models > show #8 models > show #9 models > hide #4 models > show #4 models > hide #6 models > show #6 models > hide #9 models > show #9 models > hide #9 models > hide #8 models > hide #7 models > hide #6 models > hide #5 models > hide #4 models > hide #3 models > show #3 models > hide #2 models > show #2 models > hide #3 models > show #3 models > hide #2 models > hide #3 models > show #9 models > show #8 models > show #7 models > show #6 models > hide #6 models > hide #1 models > hide #7 models > hide #8 models > hide #9 models > show #9 models > show #8 models > show #7 models > hide #9 models > hide #8 models > show #8 models > show #9 models > show #1 models > nucleotides #1,7-9 atoms > style nucleic & #1,7-9 stick Changed 0 atom styles > nucleotides #1,7-9 fill > style nucleic & #1,7-9 stick Changed 0 atom styles > style #1,7-9 stick Changed 3541 atom styles > style #1,7-9 stick Changed 3541 atom styles > lighting full > lighting flat > lighting full > lighting shadows false > lighting shadows true > lighting full > graphics silhouettes false > graphics silhouettes true > lighting full > lighting soft > lighting simple > lighting full > view > view orient > lighting full > hide #9 models > hide #8 models > hide #7 models > show #2 models > show #3 models > hide #2 models > hide #3 models > show #2 models > show #3 models > hide #3 models > style #1-2 stick Changed 3507 atom styles > label #1-2 attribute name > ~label #1-2 residues > select add #2 17 atoms, 17 bonds, 1 residue, 1 model selected > show sel target ab > view ligand > label ligand > label @@display > select :UNK 136 atoms, 136 bonds, 8 residues, 8 models selected > hbonds sel restrict cross reveal true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 4PYP.pdb 2 4PYP_prepared_glucose0.pdb 3 4PYP_prepared_glucose1.pdb 4 4PYP_prepared_glucose2.pdb 5 4PYP_prepared_glucose3.pdb 6 4PYP_prepared_glucose4.pdb 7 4PYP_prepared_glucose5.pdb 8 4PYP_prepared_glucose6.pdb 9 4PYP_prepared_glucose7.pdb 28 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): 4PYP.pdb #1/A THR 62 OG1 4PYP_prepared_glucose0.pdb #2/N UNK 1 O no hydrogen 3.108 N/A 4PYP.pdb #1/A SER 80 OG 4PYP_prepared_glucose4.pdb #6/N UNK 1 O no hydrogen 3.203 N/A 4PYP.pdb #1/A SER 80 OG 4PYP_prepared_glucose4.pdb #6/N UNK 1 O no hydrogen 2.702 N/A 4PYP.pdb #1/A THR 137 OG1 4PYP_prepared_glucose4.pdb #6/N UNK 1 O no hydrogen 3.265 N/A 4PYP.pdb #1/A GLN 282 NE2 4PYP_prepared_glucose3.pdb #5/N UNK 1 O no hydrogen 3.003 N/A 4PYP.pdb #1/A GLN 283 NE2 4PYP_prepared_glucose3.pdb #5/N UNK 1 O no hydrogen 3.100 N/A 4PYP.pdb #1/A GLN 283 NE2 4PYP_prepared_glucose6.pdb #8/N UNK 1 O no hydrogen 3.060 N/A 4PYP.pdb #1/A ASN 288 ND2 4PYP_prepared_glucose2.pdb #4/N UNK 1 O no hydrogen 3.100 N/A 4PYP.pdb #1/A ASN 288 ND2 4PYP_prepared_glucose3.pdb #5/N UNK 1 O no hydrogen 3.114 N/A 4PYP.pdb #1/A ASN 288 ND2 4PYP_prepared_glucose7.pdb #9/N UNK 1 O no hydrogen 2.993 N/A 4PYP.pdb #1/A TRP 388 NE1 4PYP_prepared_glucose2.pdb #4/N UNK 1 O no hydrogen 3.010 N/A 4PYP.pdb #1/A TRP 388 NE1 4PYP_prepared_glucose3.pdb #5/N UNK 1 O no hydrogen 3.362 N/A 4PYP.pdb #1/A TRP 412 NE1 4PYP_prepared_glucose4.pdb #6/N UNK 1 O no hydrogen 3.053 N/A 4PYP.pdb #1/A ASN 415 ND2 4PYP_prepared_glucose2.pdb #4/N UNK 1 O no hydrogen 3.184 N/A 4PYP.pdb #1/A ASN 415 ND2 4PYP_prepared_glucose2.pdb #4/N UNK 1 O no hydrogen 3.122 N/A 4PYP.pdb #1/A ASN 415 ND2 4PYP_prepared_glucose7.pdb #9/N UNK 1 O no hydrogen 3.085 N/A 4PYP.pdb #1/A ASN 415 ND2 4PYP_prepared_glucose7.pdb #9/N UNK 1 O no hydrogen 2.799 N/A 4PYP.pdb #1/A GLN 427 NE2 4PYP_prepared_glucose0.pdb #2/N UNK 1 O no hydrogen 3.003 N/A 4PYP.pdb #1/A BNG 601 O6 4PYP_prepared_glucose5.pdb #7/N UNK 1 O no hydrogen 3.383 N/A 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLU 41 OE1 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 2.928 2.031 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLN 37 OE1 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 3.122 2.231 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A ASN 411 OD1 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 2.993 2.066 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 283 OE1 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 3.187 2.365 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A THR 137 OG1 4PYP_prepared_glucose4.pdb #6/N UNK 1 H 3.265 2.524 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A GLN 282 OE1 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 2.799 1.862 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 288 OD1 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 2.859 1.972 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 411 OD1 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 2.863 1.940 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 288 OD1 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 3.025 2.094 28 hydrogen bonds found > label @@display > contacts sel restrict cross reveal true log true select true Allowed overlap: -0.4 H-bond overlap reduction: 0.4 Ignore contacts between atoms separated by 4 bonds or less Detect intra-residue contacts: False Detect intra-molecule contacts: True 727 contacts atom1 atom2 overlap distance 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 3.293 0.467 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 3.138 0.202 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 3.129 0.631 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 3.109 0.651 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 2.980 0.360 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 2.962 0.798 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.954 0.806 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.841 0.919 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 2.795 0.965 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.783 0.557 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.758 0.582 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.725 1.035 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 2.663 0.717 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 2.656 0.724 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.644 0.696 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.604 1.156 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 2.530 0.850 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 2.498 0.882 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 2.484 0.856 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.476 1.284 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.448 1.312 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 2.438 0.942 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 2.436 1.324 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 2.432 0.948 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 2.432 1.328 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.426 1.334 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 2.419 0.961 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 2.405 0.975 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 2.388 1.372 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.371 1.389 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.366 1.394 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 2.359 0.981 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 2.354 0.986 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.338 1.422 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 2.325 1.015 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 2.321 1.059 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 2.296 1.464 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.280 1.060 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 2.240 1.140 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.223 1.537 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.215 1.545 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 2.213 1.547 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.210 1.550 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 2.206 0.674 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 2.183 1.157 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 2.182 1.198 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.175 1.585 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 2.153 1.227 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.147 1.613 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 2.125 1.255 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 2.117 1.643 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.115 1.225 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 2.096 1.664 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 2.094 1.666 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 2.084 1.256 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.077 1.683 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 2.067 1.693 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 2.058 1.282 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 2.044 1.296 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 2.038 1.342 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 2.036 1.724 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 2.017 1.323 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 2.016 1.744 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.991 1.769 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O4 1.986 0.574 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 1.976 1.784 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.971 1.789 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 1.952 1.428 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.949 1.391 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.945 1.815 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.940 1.400 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 1.915 0.965 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.907 1.473 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.899 1.441 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.897 1.483 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.892 1.868 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.847 1.913 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 1.847 0.713 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 1.838 1.922 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.836 1.504 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.808 1.952 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.803 1.577 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.799 1.961 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 1.796 0.764 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.788 1.972 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.777 1.603 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 1.760 1.620 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.755 1.585 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 1.748 1.592 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1' 1.746 1.134 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.742 2.018 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.733 2.027 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 1.728 1.612 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.716 2.044 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.705 1.675 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.696 2.064 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.669 2.091 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.646 1.734 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 1.639 1.701 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 1.638 0.922 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.617 2.143 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.615 1.725 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 1.614 1.266 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 1.604 1.736 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O4 1.603 0.957 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 1.590 0.970 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.590 1.750 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 1.570 1.810 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.557 1.783 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.554 1.786 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 1.519 1.041 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' 1.517 2.243 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C6 1.515 1.365 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 1.507 1.873 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 1.498 1.882 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2' 1.482 1.898 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.481 2.279 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.481 1.859 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 1.464 1.916 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.461 1.919 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.458 2.302 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.449 2.311 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.445 1.895 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1 1.442 1.438 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.440 1.940 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.432 1.908 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 O1 1.425 0.635 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 1.417 1.143 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 1.412 1.148 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.407 2.353 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 1.392 1.488 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.390 2.370 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.373 2.387 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 1.370 1.190 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.370 1.970 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 1.364 1.976 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.356 2.024 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.351 1.989 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1 1.350 1.530 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 1.348 1.212 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 1.342 2.038 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.339 2.421 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.338 2.042 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.337 2.043 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 1.333 2.007 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.324 2.436 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' 1.318 2.442 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 1.309 1.651 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 1.307 2.453 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 1.306 2.074 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.293 2.467 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 1.287 2.473 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 1.286 2.474 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.285 2.475 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 1.283 2.097 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.273 2.107 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.264 2.076 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1' 1.261 1.619 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 1.260 1.620 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.256 2.504 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.250 2.090 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 1.242 2.138 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 1.234 1.646 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.229 2.531 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.227 2.113 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.224 2.536 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 1.217 2.543 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 1.216 2.164 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 1.214 2.126 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 1.213 2.167 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 1.212 2.168 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.198 2.562 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.191 2.149 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2' 1.186 2.194 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.183 2.577 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.183 2.577 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 1.177 2.163 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.176 2.584 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 1.171 1.709 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 1.164 2.176 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 1.162 2.218 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 1.157 2.603 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 1.150 2.230 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.145 2.615 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 1.142 2.198 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 O4 1.133 0.927 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.130 2.250 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 1.122 1.758 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 1.122 0.938 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O4 1.119 1.441 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.117 2.643 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 1.112 2.648 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 1.080 2.300 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 1.080 2.680 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 1.074 1.486 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 1.065 1.495 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 O4 1.042 1.018 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 1.036 2.724 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 1.030 2.310 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 1.025 2.315 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 1.007 2.753 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2' 1.005 1.875 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 0.997 2.383 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.996 2.764 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.996 2.764 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.995 2.765 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.990 2.770 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.981 2.779 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O4 0.969 1.591 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.967 2.373 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.965 2.795 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.955 2.005 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1 0.954 1.926 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.951 2.809 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.951 2.429 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.949 2.811 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.946 1.614 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 0.932 2.408 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.931 2.829 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.918 2.422 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.916 2.424 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 0.916 2.464 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.912 2.848 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.906 2.474 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 0.901 2.479 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.896 2.864 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.894 2.866 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 0.877 2.003 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 0.866 2.514 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 0.865 2.895 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.852 2.908 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 0.842 2.498 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 0.842 2.918 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.829 2.931 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 0.818 1.242 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.818 2.942 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 0.811 2.529 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.803 1.757 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.801 1.759 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 0.785 2.975 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.768 2.572 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.764 1.796 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2' 0.762 2.118 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.761 2.579 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 0.760 2.620 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.757 1.803 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.754 3.006 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 0.750 2.630 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.748 2.632 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.748 3.012 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.741 1.819 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 0.738 2.602 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.738 2.642 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 0.735 2.645 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.729 3.031 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.719 2.621 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.716 2.664 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 0.705 2.175 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 0.705 2.175 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 0.694 2.186 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.690 3.070 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 0.677 2.663 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.646 2.734 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.646 1.914 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.635 2.705 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 411 ND2 0.620 2.020 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 0.619 2.761 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.616 2.724 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.600 2.740 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.598 3.162 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 0.592 2.788 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.579 2.761 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.578 3.182 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.571 2.809 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.564 2.396 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 0.562 2.398 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.557 3.203 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 0.545 2.835 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 0.543 2.337 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 O5 0.542 1.518 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 0.535 2.345 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 0.534 2.846 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.531 3.229 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.527 2.433 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.524 2.856 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A GLN 423 NE2 0.502 2.138 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 0.499 2.881 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.498 2.882 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.498 2.882 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 O4 0.494 1.566 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A GLN 283 NE2 0.492 2.148 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.491 3.269 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1' 0.489 2.391 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.488 2.852 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.482 3.278 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 288 ND2 0.482 2.158 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.477 2.863 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O5 0.477 1.583 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 0.476 2.084 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 0.474 3.046 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.473 3.287 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.465 2.875 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.455 2.885 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.448 2.932 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.444 3.316 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A LYS 38 N 0.443 2.197 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 0.440 2.900 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.439 2.941 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 0.438 2.442 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.434 3.326 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.431 2.129 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.419 3.341 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.418 2.962 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A TRP 388 NE1 0.412 2.228 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.412 3.348 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 0.405 2.975 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 0.396 3.364 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 0.395 2.985 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.395 2.945 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O6 0.391 2.169 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 0.382 2.498 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2 0.381 3.379 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2' 0.376 3.004 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 0.374 3.386 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 0.372 1.688 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.369 2.191 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.367 3.013 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.358 2.202 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 0.357 2.523 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.356 2.204 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.353 2.987 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2' 0.348 3.032 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.342 2.998 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.340 2.220 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 0.339 3.001 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 0.332 2.308 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 0.320 3.440 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.317 2.243 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.308 3.032 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.307 2.253 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.304 3.036 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 0.300 2.580 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.296 3.084 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.296 3.044 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.279 2.281 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.272 3.488 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 0.238 3.142 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 0.229 3.291 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.224 3.116 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 0.222 3.298 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 0.219 1.841 4PYP_prepared_glucose4.pdb #6/N UNK 1 H 4PYP.pdb #1/A SER 80 CB 0.216 2.664 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 0.208 2.672 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2' 0.198 2.682 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A GLY 408 CA 0.197 3.563 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.189 2.371 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A ILE 287 CD1 0.185 2.695 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.183 3.577 4PYP_prepared_glucose4.pdb #6/N UNK 1 H 4PYP.pdb #1/A THR 137 CB 0.181 2.699 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.179 3.581 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 0.175 2.465 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O2 0.174 1.886 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4' 0.170 3.210 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' 0.170 3.590 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.168 3.592 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O5 0.165 1.895 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 0.165 2.715 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.162 3.218 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A THR 295 CG2 0.162 3.598 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.160 2.400 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A GLN 282 OE1 0.158 1.862 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.156 3.184 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 0.155 3.185 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.153 3.607 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 0.149 3.231 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 0.148 3.192 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 0.146 2.414 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A THR 295 CG2 0.142 3.618 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 0.138 3.242 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.137 3.623 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3' 0.137 3.243 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.136 3.244 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.130 3.250 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.129 3.211 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 0.129 2.751 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 0.129 3.251 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A GLN 423 NE2 0.125 3.395 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 0.124 3.636 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 0.122 2.838 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CD 0.114 3.646 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3' 0.104 3.656 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 0.102 3.238 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 0.102 3.658 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 0.102 2.778 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 0.096 3.664 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 0.091 2.469 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 0.085 3.295 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 0.084 3.256 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A GLN 283 CD 0.083 2.527 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3' 0.080 3.300 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 411 OD1 0.080 1.940 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3' 0.074 3.686 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1' 0.072 3.688 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 0.072 3.308 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A SER 296 CB 0.070 3.690 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A SER 80 CB 0.069 3.311 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' 0.065 3.315 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CD 0.064 3.696 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 0.058 3.702 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 0.057 3.323 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 0.056 2.824 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 0.055 3.325 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A THR 137 CG2 0.055 3.705 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 0.053 2.007 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 288 OD1 0.048 1.972 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4' 0.043 3.337 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A GLY 408 CA 0.042 3.338 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O1 0.033 2.027 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 0.030 3.730 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A SER 80 CB 0.025 3.735 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 0.022 3.738 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 0.022 3.498 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 0.020 3.320 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 O5 0.016 2.044 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 0.012 2.948 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A ASN 288 OD1 0.009 3.291 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 0.008 3.752 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 0.007 2.873 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 O1 0.002 2.058 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLU 41 CD 0.002 3.378 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A THR 137 CB 0.001 3.759 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.001 3.381 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A THR 30 CG2 -0.003 3.763 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 -0.005 2.965 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1' -0.005 2.885 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A ILE 287 CD1 -0.008 3.768 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A GLU 41 OE1 -0.011 2.031 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' -0.014 3.394 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 -0.015 3.395 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A GLN 37 CG -0.015 3.775 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 -0.015 3.395 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A LYS 38 CG -0.017 2.897 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A SER 296 CB -0.020 2.900 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLU 299 CD -0.021 3.401 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.021 3.541 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A SER 296 CA -0.024 3.784 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 -0.025 3.785 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A GLY 384 CA -0.031 2.911 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 -0.031 2.591 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 -0.041 3.381 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A SER 80 CB -0.046 3.806 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A ASN 411 OD1 -0.046 2.066 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 -0.047 3.427 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 -0.048 2.608 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 -0.050 3.570 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1' -0.051 2.931 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O2 -0.056 3.396 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 -0.058 2.118 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 415 ND2 -0.059 2.799 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 -0.060 3.400 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 -0.060 3.440 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A THR 137 CB -0.061 3.441 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CD -0.062 3.822 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.064 3.584 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.066 3.446 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 -0.068 3.448 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 288 OD1 -0.074 2.094 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A ILE 287 CD1 -0.079 3.459 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C5 -0.080 3.460 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 -0.080 2.960 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 -0.081 3.421 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A LYS 38 CB -0.082 2.962 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 282 NE2 -0.083 2.823 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A PHE 379 CE2 -0.087 3.727 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 -0.090 3.850 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 288 CG -0.092 2.702 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 411 CG -0.092 2.702 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A GLY 408 CA -0.092 3.472 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 -0.093 2.653 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A GLN 282 CD -0.095 2.705 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A GLN 283 CD -0.095 3.205 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' -0.096 3.476 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 O5 -0.104 3.064 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C6 -0.107 2.987 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 -0.107 3.447 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CG -0.107 3.867 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A ALA 405 CA -0.108 3.488 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A GLY 138 CA -0.109 3.489 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 -0.114 2.674 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 O2 -0.116 2.176 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 -0.118 2.678 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 -0.123 3.003 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A GLN 427 NE2 -0.123 3.643 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 -0.124 3.504 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A LYS 300 NZ -0.126 3.646 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' -0.127 3.887 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 -0.128 2.768 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' -0.132 3.512 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A ASN 411 CG -0.132 2.742 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O6 -0.133 2.193 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 -0.133 3.893 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLN 37 NE2 -0.136 2.876 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' -0.137 3.897 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.137 3.657 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A THR 137 CB -0.137 3.517 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.138 3.438 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A SER 80 OG -0.142 2.702 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A LYS 300 NZ -0.142 3.662 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A LYS 38 CA -0.146 3.026 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CB -0.151 3.911 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A ASN 415 ND2 -0.151 2.891 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A TRP 388 CH2 -0.152 3.792 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A PHE 379 CZ -0.153 3.793 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 -0.154 3.914 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A VAL 83 CG1 -0.154 3.534 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 -0.154 3.534 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.155 3.675 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A THR 137 CB -0.156 3.916 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 415 ND2 -0.157 2.897 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 -0.158 3.498 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.158 3.678 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A PHE 379 CZ -0.158 3.798 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CG -0.159 3.919 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 -0.160 3.920 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A SER 296 CB -0.160 3.540 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A LYS 300 NZ -0.161 2.901 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A LYS 38 N -0.162 2.902 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A SER 80 CB -0.163 3.543 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A ASN 288 ND2 -0.163 2.903 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 -0.167 3.927 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 288 ND2 -0.168 2.808 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 283 NE2 -0.170 3.690 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 -0.170 3.550 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLN 37 N -0.173 2.913 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A THR 62 OG1 -0.173 3.513 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C6 -0.179 3.559 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 -0.181 3.521 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 411 OD1 -0.181 2.701 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A THR 295 CG2 -0.184 3.564 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 -0.185 2.245 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A ALA 35 O -0.185 3.485 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 -0.186 3.946 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A THR 295 CB -0.188 3.568 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 -0.188 3.568 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A ASN 415 ND2 -0.189 3.709 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLN 427 CG -0.189 3.569 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 -0.190 3.530 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1 -0.191 3.071 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 -0.193 3.953 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 -0.194 3.954 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 411 OD1 -0.195 2.715 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 O3 -0.195 2.255 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A PHE 26 CE1 -0.198 3.838 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A PRO 58 O -0.199 2.719 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A ILE 287 CD1 -0.199 3.959 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A PRO 58 O -0.201 3.501 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A GLU 41 CD -0.202 3.082 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 288 CG -0.203 2.813 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 -0.207 2.767 4PYP_prepared_glucose4.pdb #6/N UNK 1 H 4PYP.pdb #1/A SER 80 OG -0.208 2.268 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C2' -0.210 3.970 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A GLN 37 OE1 -0.211 2.231 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 -0.211 3.591 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 O2 -0.213 2.773 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 -0.213 3.593 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A SER 296 CA -0.214 3.594 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLN 37 CA -0.215 3.595 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A SER 80 O -0.215 3.515 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A TRP 388 CH2 -0.225 3.865 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C5 -0.225 3.105 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 -0.225 3.565 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O6 -0.229 3.569 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A ASN 415 ND2 -0.233 3.753 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A ASN 411 ND2 -0.235 2.875 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A ILE 287 CD1 -0.236 3.996 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A GLU 41 CD -0.236 3.116 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 -0.239 3.759 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A ASN 411 ND2 -0.239 3.759 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 -0.239 3.999 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 -0.240 4.000 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C1 -0.240 4.000 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A ILE 287 CD1 -0.244 4.004 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C6 -0.246 4.006 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4' -0.246 4.006 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A PHE 379 CE2 -0.248 3.888 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3' -0.252 3.632 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A PRO 306 CG -0.252 3.632 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 -0.253 3.773 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 288 ND2 -0.253 2.993 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A ASN 411 OD1 -0.253 3.553 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A THR 62 OG1 -0.254 3.594 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A GLU 299 CD -0.255 4.015 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3' -0.255 3.135 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 411 ND2 -0.257 2.997 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A ASN 411 OD1 -0.257 3.557 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 -0.258 4.018 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 411 ND2 -0.263 3.003 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 282 NE2 -0.263 3.003 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLN 427 NE2 -0.263 3.003 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A VAL 83 CG1 -0.264 4.024 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A GLN 423 CD -0.266 2.876 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4' -0.267 3.147 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A ILE 404 CG2 -0.268 4.028 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C3 -0.268 4.028 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 -0.269 2.909 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A LEU 61 CD1 -0.270 3.650 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A TRP 388 NE1 -0.270 3.010 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.274 3.574 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A BNG 601 C4 -0.275 3.155 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A GLN 423 CD -0.276 3.766 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.278 3.578 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A GLY 408 CA -0.278 4.038 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A THR 295 CG2 -0.278 4.038 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A ASN 288 CG -0.279 3.389 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A GLN 282 OE1 -0.279 2.799 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A THR 62 OG1 -0.281 2.841 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLN 423 NE2 -0.281 3.021 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A THR 295 CG2 -0.283 4.043 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A GLU 41 OE1 -0.284 3.584 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 288 CG -0.285 3.395 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A THR 295 CG2 -0.287 4.047 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A GLN 37 OE1 -0.289 3.589 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A GLN 283 NE2 -0.290 3.030 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C3 -0.290 3.670 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.291 3.671 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A ASN 415 ND2 -0.292 3.812 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C1 -0.293 3.173 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A GLU 299 OE2 -0.294 3.594 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A GLN 37 CB -0.294 4.054 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A GLN 282 NE2 -0.296 2.936 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A TRP 388 CZ2 -0.300 3.940 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A GLY 384 C -0.300 2.910 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.301 3.601 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A ILE 404 O -0.303 3.603 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 -0.303 3.643 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 -0.304 4.064 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLU 299 CB -0.305 3.685 4PYP_prepared_glucose4.pdb #6/N UNK 1 C 4PYP.pdb #1/A ALA 405 CA -0.305 4.065 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A GLN 283 NE2 -0.306 3.046 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 411 CG -0.306 2.916 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A LYS 38 CG -0.306 4.066 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A TRP 388 NE1 -0.307 3.047 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A ALA 405 CA -0.308 3.688 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A GLN 282 CD -0.309 3.419 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C6 -0.309 3.189 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A PRO 58 CB -0.310 4.070 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 C4 -0.310 4.070 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A GLN 283 NE2 -0.310 2.950 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C6 -0.312 3.192 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A TRP 412 NE1 -0.313 3.053 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A THR 137 CG2 -0.316 3.696 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 -0.317 3.657 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C4 -0.317 3.697 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 C6 -0.317 3.197 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A GLN 282 OE1 -0.318 2.838 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A ASN 411 OD1 -0.319 3.619 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A GLN 283 NE2 -0.320 3.060 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1' -0.322 3.702 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A GLU 380 CD -0.322 3.702 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A GLN 282 CD -0.322 3.432 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 -0.323 4.083 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 C5 -0.323 4.083 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A ASN 288 CG -0.325 2.935 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O3 -0.326 3.666 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A GLN 282 OE1 -0.327 2.847 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A ASN 288 ND2 -0.327 3.847 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A GLN 282 CD -0.327 3.437 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A GLN 282 CD -0.328 3.818 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A THR 295 CG2 -0.328 3.708 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 411 OD1 -0.329 2.349 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 O4 -0.332 2.392 4PYP_prepared_glucose2.pdb #4/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 -0.333 3.213 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 O3 -0.333 2.893 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A GLN 37 CB -0.333 3.713 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.334 3.714 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 -0.335 3.715 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 -0.335 2.895 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A BNG 601 O4 -0.337 3.677 4PYP_prepared_glucose0.pdb #2/N UNK 1 H 4PYP.pdb #1/A LEU 61 CD1 -0.338 3.218 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 288 OD1 -0.339 2.859 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A BNG 601 O1 -0.339 3.299 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A THR 137 C -0.340 3.450 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A ASN 411 OD1 -0.343 2.863 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 -0.343 3.863 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 415 ND2 -0.345 3.085 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A GLN 283 OE1 -0.345 2.365 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.345 3.725 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 -0.346 2.986 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A ASN 288 ND2 -0.346 3.866 4PYP_prepared_glucose6.pdb #8/N UNK 1 O 4PYP.pdb #1/A GLN 283 CD -0.348 3.458 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 415 ND2 -0.349 2.989 4PYP_prepared_glucose0.pdb #2/N UNK 1 O 4PYP.pdb #1/A GLU 426 OE1 -0.350 2.870 4PYP_prepared_glucose7.pdb #9/N UNK 1 O 4PYP.pdb #1/A ASN 288 CG -0.352 3.462 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLY 384 CA -0.352 3.732 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A BNG 601 O5 -0.353 3.693 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A GLN 282 NE2 -0.354 3.874 4PYP_prepared_glucose7.pdb #9/N UNK 1 C 4PYP.pdb #1/A ASN 288 OD1 -0.358 3.658 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A BNG 601 C2 -0.358 3.738 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A PRO 36 CA -0.359 3.739 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 283 NE2 -0.360 3.100 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 288 ND2 -0.360 3.100 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 -0.367 3.247 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A PRO 58 CA -0.370 4.130 4PYP_prepared_glucose7.pdb #9/N UNK 1 H 4PYP.pdb #1/A BNG 601 C3 -0.370 3.250 4PYP_prepared_glucose6.pdb #8/N UNK 1 C 4PYP.pdb #1/A ASN 415 ND2 -0.374 3.894 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A ASN 288 ND2 -0.374 3.114 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 282 CD -0.377 3.487 4PYP_prepared_glucose4.pdb #6/N UNK 1 H 4PYP.pdb #1/A ALA 405 CA -0.377 3.257 4PYP_prepared_glucose6.pdb #8/N UNK 1 H 4PYP.pdb #1/A ASN 288 ND2 -0.379 3.019 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.379 3.679 4PYP_prepared_glucose3.pdb #5/N UNK 1 O 4PYP.pdb #1/A GLN 283 CD -0.381 3.491 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 415 ND2 -0.382 3.122 4PYP_prepared_glucose2.pdb #4/N UNK 1 O 4PYP.pdb #1/A ASN 288 OD1 -0.383 2.903 4PYP_prepared_glucose4.pdb #6/N UNK 1 O 4PYP.pdb #1/A SER 80 CB -0.383 3.763 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 -0.383 3.263 4PYP_prepared_glucose1.pdb #3/N UNK 1 C 4PYP.pdb #1/A SER 296 N -0.384 3.904 4PYP_prepared_glucose5.pdb #7/N UNK 1 C 4PYP.pdb #1/A GLU 380 OE1 -0.384 3.684 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A BNG 601 O1 -0.384 3.724 4PYP_prepared_glucose1.pdb #3/N UNK 1 O 4PYP.pdb #1/A PRO 36 C -0.386 3.496 4PYP_prepared_glucose2.pdb #4/N UNK 1 C 4PYP.pdb #1/A GLN 282 OE1 -0.389 3.689 4PYP_prepared_glucose1.pdb #3/N UNK 1 H 4PYP.pdb #1/A SER 296 N -0.389 3.029 4PYP_prepared_glucose5.pdb #7/N UNK 1 O 4PYP.pdb #1/A BNG 601 C1 -0.389 3.769 4PYP_prepared_glucose5.pdb #7/N UNK 1 H 4PYP.pdb #1/A BNG 601 C2 -0.390 3.270 4PYP_prepared_glucose3.pdb #5/N UNK 1 C 4PYP.pdb #1/A GLN 282 CD -0.390 3.880 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A TRP 388 NE1 -0.396 3.036 4PYP_prepared_glucose3.pdb #5/N UNK 1 H 4PYP.pdb #1/A BNG 601 O2 -0.399 2.459 4PYP_prepared_glucose0.pdb #2/N UNK 1 C 4PYP.pdb #1/A GLU 426 OE1 -0.400 3.700 727 contacts > hide #10 models > show #10 models > label @@display > ~contacts > select clear > labels delete Unknown command: labels delete > label delete > ~hbonds > ~clashes > mlp Map values for surface ""4PYP.pdb_A SES surface"": minimum -26.36, mean 0.3711, maximum 24.51 > lighting full > lighting shadows false > lighting shadows true > surface ligand @<6.3 visiblePatches 1 > surface ligand @<3.0 visiblePatches 1 > surface ligand @<8.0 visiblePatches 1 > mlp #2#!1 Map values for surface ""4PYP.pdb_A SES surface"": minimum -26.36, mean 0.3711, maximum 24.51 To also show corresponding color key, enter the above mlp command and add key true > surface ligand @<8.0 visiblePatches 1 > mlp #2#!1 Map values for surface ""4PYP.pdb_A SES surface"": minimum -26.36, mean 0.3711, maximum 24.51 To also show corresponding color key, enter the above mlp command and add key true > surface ligand @<1.0 visiblePatches 1 > surface ligand @<2.0 visiblePatches 1 > surface ligand @<3.0 visiblePatches 1 > surface ligand @<2.0 visiblePatches 1 > mlp #2#!1 Map values for surface ""4PYP.pdb_A SES surface"": minimum -26.36, mean 0.3711, maximum 24.51 To also show corresponding color key, enter the above mlp command and add key true > surface ligand @<1.0 visiblePatches 1 > preset sticks Using preset: Initial Styles / Sticks Preset implemented in Python; no expansion to individual ChimeraX commands available. > style ligand sphere Changed 21 atom styles > style UNK sphere Expected a keyword > select UNK Expected an objects specifier or a keyword > select :UNK 136 atoms, 136 bonds, 8 residues, 8 models selected > style UNK sphere Expected a keyword > hide #2 models > select subtract #2 119 atoms, 119 bonds, 7 residues, 12 models selected > select subtract #3 102 atoms, 102 bonds, 6 residues, 11 models selected > select add #1 3592 atoms, 3675 bonds, 454 residues, 12 models selected > select subtract #4 3575 atoms, 3658 bonds, 453 residues, 13 models selected > select subtract #5 3558 atoms, 3641 bonds, 452 residues, 11 models selected > select subtract #6 3541 atoms, 3624 bonds, 451 residues, 9 models selected > select subtract #7 3524 atoms, 3607 bonds, 450 residues, 8 models selected > select subtract #8 3507 atoms, 3590 bonds, 449 residues, 6 models selected > select subtract #9 3490 atoms, 3573 bonds, 448 residues, 4 models selected > delete Missing or invalid ""atoms"" argument: empty atom specifier > delete atoms (#!1 & sel) > delete bonds (#!1 & sel) > show #2 models > open ""C:/Users/mbalc/OneDrive - UNIVERSIDAD DE SEVILLA/Ikerbasque/BNCT/New B > compounds/Docking/GLUT1/4PYP_prepared.pdb"" 4PYP_prepared.pdb title: Crystal structure of the human glucose transporter GLUT1 [more info...] Chain information for 4PYP_prepared.pdb #1 --- Chain | Description | UniProt A | solute carrier family 2, facilitated glucose transporter member 1 | GTR1_HUMAN 1-492 3469 atoms have anisotropic B-factors. Depict anisotropic information with Thermal Ellipsoids [start tool...] or the aniso command. > select ::name=""UNK"" 136 atoms, 136 bonds, 8 residues, 8 models selected > coulombic sel & #2 Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue UNK (net charge -7) with am1-bcc method Running ANTECHAMBER command: C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\mbalc\AppData\Local\Temp\tmpr_3o9uby\ante.in.mol2 -fi mol2 -o C:\Users\mbalc\AppData\Local\Temp\tmpr_3o9uby\ante.out.mol2 -fo mol2 -c bcc -nc -7 -j 5 -s 2 -dr n (UNK) `Cygwin WARNING:` (UNK) ` Couldn't compute FAST_CWD pointer. This typically occurs if you're using` (UNK) ` an older Cygwin version on a newer Windows. Please update to the latest` (UNK) ` available Cygwin version from https://cygwin.com/. If the problem persists,` (UNK) ` please see https://cygwin.com/problems.html` (UNK) `` (UNK) `` (UNK) `Welcome to antechamber 20.0: molecular input file processor.` (UNK) `` (UNK) `Info: Finished reading file (C:\Users\mbalc\AppData\Local\Temp\tmpr_3o9uby\ante.in.mol2); atoms read (17), bonds read (17).` (UNK) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/bondtype"" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (UNK) `bash.exe: warning: could not find /tmp, please create!` (UNK) `` (UNK) `` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/atomtype"" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (UNK) `bash.exe: warning: could not find /tmp, please create!` (UNK) `Info: Total number of electrons: 96; net charge: -7` (UNK) `` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/sqm"" -O -i sqm.in -o sqm.out` (UNK) `bash.exe: warning: could not find /tmp, please create!` Contents of sqm.out: -------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 36 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-07 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-05 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 53 | QMMM: diag iterations used for timing = 15 | QMMM: | QMMM: Internal diag routine = 0.006435 seconds | QMMM: Dspev diag routine = 0.006379 seconds | QMMM: Dspevd diag routine = 0.004938 seconds | QMMM: Dspevx diag routine = 0.021360 seconds | QMMM: Dsyev diag routine = 0.006467 seconds | QMMM: Dsyevd diag routine = 0.005388 seconds | QMMM: Dsyevr diag routine = 0.005661 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000939 seconds | QMMM: | QMMM: Using dspevd routine (diag_routine=3). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 O 594.8880 -49.2410 190.0870 QMMM: 2 2 C 592.7210 -50.2600 190.5330 QMMM: 3 3 C 592.8010 -49.8380 192.0150 QMMM: 4 4 C 594.1520 -50.4520 189.9680 QMMM: 5 5 C 593.7220 -48.6140 192.1390 QMMM: 6 6 C 595.0780 -48.9030 191.4520 QMMM: 7 7 C 594.1060 -50.8520 188.4860 QMMM: 8 8 O 592.9940 -50.2760 187.8540 QMMM: 9 9 H 592.2250 -50.3810 188.4730 QMMM: 10 10 O 591.9530 -51.4310 190.3910 QMMM: 11 11 H 591.1170 -51.3060 190.9110 QMMM: 12 12 O 595.9140 -47.7780 191.5400 QMMM: 13 13 H 595.3670 -46.9840 191.3050 QMMM: 14 14 O 591.5290 -49.5140 192.5140 QMMM: 15 15 H 591.0340 -50.3650 192.6300 QMMM: 16 16 O 593.9000 -48.2500 193.4840 QMMM: 17 17 H 593.6950 -47.2810 193.5640 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 1762.0501 kcal/mol 68.1697 kcal/(mol*A) xmin 20 1299.1693 kcal/mol 22.4071 kcal/(mol*A) xmin 30 1070.8292 kcal/mol 12.4207 kcal/(mol*A) xmin 40 944.8395 kcal/mol 9.6563 kcal/(mol*A) xmin 50 864.9424 kcal/mol 8.7053 kcal/(mol*A) xmin 60 808.0713 kcal/mol 7.0374 kcal/(mol*A) xmin 70 765.5911 kcal/mol 5.6146 kcal/(mol*A) xmin 80 732.9331 kcal/mol 4.9461 kcal/(mol*A) xmin 90 706.9628 kcal/mol 4.1778 kcal/(mol*A) xmin 100 685.9195 kcal/mol 4.0139 kcal/(mol*A) xmin 110 668.5267 kcal/mol 4.0460 kcal/(mol*A) xmin 120 653.8142 kcal/mol 3.9521 kcal/(mol*A) xmin 130 641.2760 kcal/mol 4.0893 kcal/(mol*A) xmin 140 630.4561 kcal/mol 4.1020 kcal/(mol*A) xmin 150 621.0427 kcal/mol 4.0217 kcal/(mol*A) xmin 160 612.7902 kcal/mol 4.4164 kcal/(mol*A) xmin 170 605.3967 kcal/mol 4.2101 kcal/(mol*A) xmin 180 598.6733 kcal/mol 3.9630 kcal/(mol*A) xmin 190 592.6718 kcal/mol 3.7901 kcal/(mol*A) xmin 200 587.4819 kcal/mol 6.5135 kcal/(mol*A) xmin 210 583.3858 kcal/mol 11.6131 kcal/(mol*A) xmin 220 579.6635 kcal/mol 13.4389 kcal/(mol*A) xmin 230 576.0220 kcal/mol 13.4443 kcal/(mol*A) xmin 240 572.1715 kcal/mol 9.8178 kcal/(mol*A) xmin 250 568.6333 kcal/mol 7.8178 kcal/(mol*A) xmin 260 565.2879 kcal/mol 8.3807 kcal/(mol*A) xmin 270 561.8971 kcal/mol 6.0459 kcal/(mol*A) xmin 280 558.9409 kcal/mol 5.2363 kcal/(mol*A) xmin 290 556.4083 kcal/mol 5.0668 kcal/(mol*A) xmin 300 554.0324 kcal/mol 4.7436 kcal/(mol*A) xmin 310 551.9250 kcal/mol 4.6601 kcal/(mol*A) xmin 320 549.9616 kcal/mol 4.3787 kcal/(mol*A) xmin 330 548.2094 kcal/mol 4.2448 kcal/(mol*A) xmin 340 546.6636 kcal/mol 4.0757 kcal/(mol*A) xmin 350 545.1815 kcal/mol 4.1274 kcal/(mol*A) xmin 360 543.8744 kcal/mol 3.9832 kcal/(mol*A) xmin 370 542.8027 kcal/mol 3.8202 kcal/(mol*A) xmin 380 541.6399 kcal/mol 3.6538 kcal/(mol*A) xmin 390 540.1312 kcal/mol 3.0992 kcal/(mol*A) xmin 400 538.6401 kcal/mol 3.0115 kcal/(mol*A) xmin 410 537.4547 kcal/mol 2.8734 kcal/(mol*A) xmin 420 535.9368 kcal/mol 2.5737 kcal/(mol*A) xmin 430 534.2959 kcal/mol 2.4193 kcal/(mol*A) xmin 440 532.6698 kcal/mol 3.0125 kcal/(mol*A) xmin 450 531.3961 kcal/mol 3.5387 kcal/(mol*A) xmin 460 530.3017 kcal/mol 3.4816 kcal/(mol*A) xmin 470 529.3525 kcal/mol 3.4556 kcal/(mol*A) xmin 480 528.5367 kcal/mol 3.7926 kcal/(mol*A) xmin 490 527.8649 kcal/mol 4.5772 kcal/(mol*A) xmin 500 527.1798 kcal/mol 4.7813 kcal/(mol*A) xmin 510 526.4211 kcal/mol 4.5022 kcal/(mol*A) xmin 520 525.6214 kcal/mol 3.9031 kcal/(mol*A) xmin 530 524.9905 kcal/mol 4.2433 kcal/(mol*A) xmin 540 523.7204 kcal/mol 2.8425 kcal/(mol*A) xmin 550 522.7934 kcal/mol 2.0747 kcal/(mol*A) xmin 560 521.9993 kcal/mol 1.7983 kcal/(mol*A) xmin 570 521.2861 kcal/mol 1.6714 kcal/(mol*A) xmin 580 520.6358 kcal/mol 1.6930 kcal/(mol*A) xmin 590 519.9979 kcal/mol 1.6243 kcal/(mol*A) xmin 600 519.4241 kcal/mol 1.3747 kcal/(mol*A) xmin 610 518.8154 kcal/mol 1.1714 kcal/(mol*A) xmin 620 518.2977 kcal/mol 1.4342 kcal/(mol*A) xmin 630 517.7784 kcal/mol 1.6048 kcal/(mol*A) xmin 640 517.2570 kcal/mol 1.6603 kcal/(mol*A) xmin 650 516.7283 kcal/mol 1.7030 kcal/(mol*A) xmin 660 516.1698 kcal/mol 1.6487 kcal/(mol*A) xmin 670 515.6048 kcal/mol 1.6471 kcal/(mol*A) xmin 680 515.0388 kcal/mol 1.6282 kcal/(mol*A) xmin 690 514.4702 kcal/mol 1.5721 kcal/(mol*A) xmin 700 513.8909 kcal/mol 1.5933 kcal/(mol*A) xmin 710 513.2926 kcal/mol 1.5787 kcal/(mol*A) xmin 720 512.6510 kcal/mol 1.7350 kcal/(mol*A) xmin 730 512.0014 kcal/mol 1.7535 kcal/(mol*A) xmin 740 511.3099 kcal/mol 1.8625 kcal/(mol*A) xmin 750 510.6185 kcal/mol 2.2908 kcal/(mol*A) xmin 760 509.8478 kcal/mol 2.2492 kcal/(mol*A) xmin 770 509.0793 kcal/mol 2.2317 kcal/(mol*A) xmin 780 508.4610 kcal/mol 2.0156 kcal/(mol*A) xmin 790 507.7708 kcal/mol 1.1760 kcal/(mol*A) xmin 800 507.1333 kcal/mol 1.0884 kcal/(mol*A) xmin 810 506.5773 kcal/mol 1.2688 kcal/(mol*A) xmin 820 506.0702 kcal/mol 1.1285 kcal/(mol*A) xmin 830 505.5769 kcal/mol 1.1832 kcal/(mol*A) xmin 840 505.1224 kcal/mol 1.1501 kcal/(mol*A) xmin 850 504.7353 kcal/mol 1.4043 kcal/(mol*A) xmin 860 504.3178 kcal/mol 1.0309 kcal/(mol*A) xmin 870 503.9607 kcal/mol 0.8828 kcal/(mol*A) xmin 880 503.6192 kcal/mol 0.6737 kcal/(mol*A) xmin 890 503.3691 kcal/mol 1.0249 kcal/(mol*A) xmin 900 503.1168 kcal/mol 0.8966 kcal/(mol*A) xmin 910 502.8627 kcal/mol 0.5088 kcal/(mol*A) xmin 920 502.6486 kcal/mol 1.5240 kcal/(mol*A) Failure running ANTECHAMBER for residue UNK Check reply log for details > help help:user/preferences.html#startup QWindowsWindow::setGeometry: Unable to set geometry 1477x1551+1950+789 (frame: 1501x1615+1938+737) on QWidgetWindow/""QDockWidgetClassWindow"" on ""\\\\.\DISPLAY1"". Resulting geometry: 1471x1534+1953+803 (frame: 1495x1598+1941+751) margins: 12, 52, 12, 12 minimum size: 840x882 maximum size: 524287x524287 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0, y=0), maxtrack=POINT(x=917526, y=917566), mintrack=POINT(x=1494, y=1608))) > select subtract #2 119 atoms, 119 bonds, 7 residues, 12 models selected > select subtract #3 102 atoms, 102 bonds, 6 residues, 11 models selected > select subtract #4 85 atoms, 85 bonds, 5 residues, 10 models selected > select subtract #5 68 atoms, 68 bonds, 4 residues, 8 models selected > select subtract #6 51 atoms, 51 bonds, 3 residues, 6 models selected > select subtract #7 34 atoms, 34 bonds, 2 residues, 5 models selected > select subtract #8 17 atoms, 17 bonds, 1 residue, 3 models selected > select subtract #9 1 model selected > select add #1 7063 atoms, 7146 bonds, 447 residues, 1 model selected > hide #2 models > coulombic sel Using Amber 20 recommended default charges and atom types for standard residues Coulombic values for 4PYP_prepared.pdb_A SES surface #1.1: minimum, -11.10, mean 1.72, maximum 15.61 To also show corresponding color key, enter the above coulombic command and add key true > show #2 models > help help:user/preferences.html#startup QWindowsWindow::setGeometry: Unable to set geometry 1477x1551+1950+789 (frame: 1501x1615+1938+737) on QWidgetWindow/""QDockWidgetClassWindow"" on ""\\\\.\DISPLAY1"". Resulting geometry: 1471x1534+1953+803 (frame: 1495x1598+1941+751) margins: 12, 52, 12, 12 minimum size: 840x882 maximum size: 524287x524287 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0, y=0), maxtrack=POINT(x=917526, y=917566), mintrack=POINT(x=1494, y=1608))) > select add #2 7080 atoms, 7163 bonds, 448 residues, 3 models selected > select add #1 7080 atoms, 7163 bonds, 448 residues, 5 models selected > coulombic sel Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue UNK (net charge -7) with am1-bcc method Running ANTECHAMBER command: C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.in.mol2 -fi mol2 -o C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.out.mol2 -fo mol2 -c bcc -nc -7 -j 5 -s 2 -dr n (UNK) `Cygwin WARNING:` (UNK) ` Couldn't compute FAST_CWD pointer. This typically occurs if you're using` (UNK) ` an older Cygwin version on a newer Windows. Please update to the latest` (UNK) ` available Cygwin version from https://cygwin.com/. If the problem persists,` (UNK) ` please see https://cygwin.com/problems.html` (UNK) `` (UNK) `` (UNK) `Welcome to antechamber 20.0: molecular input file processor.` (UNK) `` (UNK) `Info: Finished reading file (C:\Users\mbalc\AppData\Local\Temp\tmp9bs7aht5\ante.in.mol2); atoms read (17), bonds read (17).` (UNK) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/bondtype"" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (UNK) `bash.exe: warning: could not find /tmp, please create!` (UNK) `` (UNK) `` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/atomtype"" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (UNK) `bash.exe: warning: could not find /tmp, please create!` (UNK) `Info: Total number of electrons: 96; net charge: -7` (UNK) `` (UNK) `Running: ""C:/Program Files/ChimeraX 1.11.dev202508260522/bin/amber20/bin/sqm"" -O -i sqm.in -o sqm.out` (UNK) `bash.exe: warning: could not find /tmp, please create!` Contents of sqm.out: -------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 36 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-07 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-05 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 53 | QMMM: diag iterations used for timing = 15 | QMMM: | QMMM: Internal diag routine = 0.005563 seconds | QMMM: Dspev diag routine = 0.005183 seconds | QMMM: Dspevd diag routine = 0.004217 seconds | QMMM: Dspevx diag routine = 0.016751 seconds | QMMM: Dsyev diag routine = 0.004829 seconds | QMMM: Dsyevd diag routine = 0.022006 seconds | QMMM: Dsyevr diag routine = 0.006645 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000740 seconds | QMMM: | QMMM: Using dspevd routine (diag_routine=3). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 O 594.8880 -49.2410 190.0870 QMMM: 2 2 C 592.7210 -50.2600 190.5330 QMMM: 3 3 C 592.8010 -49.8380 192.0150 QMMM: 4 4 C 594.1520 -50.4520 189.9680 QMMM: 5 5 C 593.7220 -48.6140 192.1390 QMMM: 6 6 C 595.0780 -48.9030 191.4520 QMMM: 7 7 C 594.1060 -50.8520 188.4860 QMMM: 8 8 O 592.9940 -50.2760 187.8540 QMMM: 9 9 H 592.2250 -50.3810 188.4730 QMMM: 10 10 O 591.9530 -51.4310 190.3910 QMMM: 11 11 H 591.1170 -51.3060 190.9110 QMMM: 12 12 O 595.9140 -47.7780 191.5400 QMMM: 13 13 H 595.3670 -46.9840 191.3050 QMMM: 14 14 O 591.5290 -49.5140 192.5140 QMMM: 15 15 H 591.0340 -50.3650 192.6300 QMMM: 16 16 O 593.9000 -48.2500 193.4840 QMMM: 17 17 H 593.6950 -47.2810 193.5640 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 1762.0501 kcal/mol 68.1697 kcal/(mol*A) xmin 20 1299.1693 kcal/mol 22.4071 kcal/(mol*A) xmin 30 1070.8292 kcal/mol 12.4207 kcal/(mol*A) xmin 40 944.8395 kcal/mol 9.6563 kcal/(mol*A) xmin 50 864.9424 kcal/mol 8.7053 kcal/(mol*A) xmin 60 808.0713 kcal/mol 7.0374 kcal/(mol*A) xmin 70 765.5911 kcal/mol 5.6146 kcal/(mol*A) xmin 80 732.9331 kcal/mol 4.9461 kcal/(mol*A) xmin 90 706.9628 kcal/mol 4.1778 kcal/(mol*A) xmin 100 685.9195 kcal/mol 4.0139 kcal/(mol*A) xmin 110 668.5267 kcal/mol 4.0460 kcal/(mol*A) xmin 120 653.8142 kcal/mol 3.9521 kcal/(mol*A) xmin 130 641.2760 kcal/mol 4.0893 kcal/(mol*A) xmin 140 630.4561 kcal/mol 4.1020 kcal/(mol*A) xmin 150 621.0427 kcal/mol 4.0217 kcal/(mol*A) xmin 160 612.7902 kcal/mol 4.4164 kcal/(mol*A) xmin 170 605.3967 kcal/mol 4.2101 kcal/(mol*A) xmin 180 598.6733 kcal/mol 3.9630 kcal/(mol*A) xmin 190 592.6718 kcal/mol 3.7901 kcal/(mol*A) xmin 200 587.4819 kcal/mol 6.5135 kcal/(mol*A) xmin 210 583.3858 kcal/mol 11.6131 kcal/(mol*A) xmin 220 579.6635 kcal/mol 13.4389 kcal/(mol*A) xmin 230 576.0220 kcal/mol 13.4443 kcal/(mol*A) xmin 240 572.1715 kcal/mol 9.8178 kcal/(mol*A) xmin 250 568.6333 kcal/mol 7.8178 kcal/(mol*A) xmin 260 565.2879 kcal/mol 8.3807 kcal/(mol*A) xmin 270 561.8971 kcal/mol 6.0459 kcal/(mol*A) xmin 280 558.9409 kcal/mol 5.2363 kcal/(mol*A) xmin 290 556.4083 kcal/mol 5.0668 kcal/(mol*A) xmin 300 554.0324 kcal/mol 4.7436 kcal/(mol*A) xmin 310 551.9250 kcal/mol 4.6601 kcal/(mol*A) xmin 320 549.9616 kcal/mol 4.3787 kcal/(mol*A) xmin 330 548.2094 kcal/mol 4.2448 kcal/(mol*A) xmin 340 546.6636 kcal/mol 4.0757 kcal/(mol*A) xmin 350 545.1815 kcal/mol 4.1274 kcal/(mol*A) xmin 360 543.8744 kcal/mol 3.9832 kcal/(mol*A) xmin 370 542.8027 kcal/mol 3.8202 kcal/(mol*A) xmin 380 541.6399 kcal/mol 3.6538 kcal/(mol*A) xmin 390 540.1312 kcal/mol 3.0992 kcal/(mol*A) xmin 400 538.6401 kcal/mol 3.0115 kcal/(mol*A) xmin 410 537.4547 kcal/mol 2.8734 kcal/(mol*A) xmin 420 535.9368 kcal/mol 2.5737 kcal/(mol*A) xmin 430 534.2959 kcal/mol 2.4193 kcal/(mol*A) xmin 440 532.6698 kcal/mol 3.0125 kcal/(mol*A) xmin 450 531.3961 kcal/mol 3.5387 kcal/(mol*A) xmin 460 530.3017 kcal/mol 3.4816 kcal/(mol*A) xmin 470 529.3525 kcal/mol 3.4556 kcal/(mol*A) xmin 480 528.5367 kcal/mol 3.7926 kcal/(mol*A) xmin 490 527.8649 kcal/mol 4.5772 kcal/(mol*A) xmin 500 527.1798 kcal/mol 4.7813 kcal/(mol*A) xmin 510 526.4211 kcal/mol 4.5022 kcal/(mol*A) xmin 520 525.6214 kcal/mol 3.9031 kcal/(mol*A) xmin 530 524.9905 kcal/mol 4.2433 kcal/(mol*A) xmin 540 523.7204 kcal/mol 2.8425 kcal/(mol*A) xmin 550 522.7934 kcal/mol 2.0747 kcal/(mol*A) xmin 560 521.9993 kcal/mol 1.7983 kcal/(mol*A) xmin 570 521.2861 kcal/mol 1.6714 kcal/(mol*A) xmin 580 520.6358 kcal/mol 1.6930 kcal/(mol*A) xmin 590 519.9979 kcal/mol 1.6243 kcal/(mol*A) xmin 600 519.4241 kcal/mol 1.3747 kcal/(mol*A) xmin 610 518.8154 kcal/mol 1.1714 kcal/(mol*A) xmin 620 518.2977 kcal/mol 1.4342 kcal/(mol*A) xmin 630 517.7784 kcal/mol 1.6048 kcal/(mol*A) xmin 640 517.2570 kcal/mol 1.6603 kcal/(mol*A) xmin 650 516.7283 kcal/mol 1.7030 kcal/(mol*A) xmin 660 516.1698 kcal/mol 1.6487 kcal/(mol*A) xmin 670 515.6048 kcal/mol 1.6471 kcal/(mol*A) xmin 680 515.0388 kcal/mol 1.6282 kcal/(mol*A) xmin 690 514.4702 kcal/mol 1.5721 kcal/(mol*A) xmin 700 513.8909 kcal/mol 1.5933 kcal/(mol*A) xmin 710 513.2926 kcal/mol 1.5787 kcal/(mol*A) xmin 720 512.6510 kcal/mol 1.7350 kcal/(mol*A) xmin 730 512.0014 kcal/mol 1.7535 kcal/(mol*A) xmin 740 511.3099 kcal/mol 1.8625 kcal/(mol*A) xmin 750 510.6185 kcal/mol 2.2908 kcal/(mol*A) xmin 760 509.8478 kcal/mol 2.2492 kcal/(mol*A) xmin 770 509.0793 kcal/mol 2.2317 kcal/(mol*A) xmin 780 508.4610 kcal/mol 2.0156 kcal/(mol*A) xmin 790 507.7708 kcal/mol 1.1760 kcal/(mol*A) xmin 800 507.1333 kcal/mol 1.0884 kcal/(mol*A) xmin 810 506.5773 kcal/mol 1.2688 kcal/(mol*A) xmin 820 506.0702 kcal/mol 1.1285 kcal/(mol*A) xmin 830 505.5769 kcal/mol 1.1832 kcal/(mol*A) xmin 840 505.1224 kcal/mol 1.1501 kcal/(mol*A) xmin 850 504.7353 kcal/mol 1.4043 kcal/(mol*A) xmin 860 504.3178 kcal/mol 1.0309 kcal/(mol*A) xmin 870 503.9607 kcal/mol 0.8828 kcal/(mol*A) xmin 880 503.6192 kcal/mol 0.6737 kcal/(mol*A) xmin 890 503.3691 kcal/mol 1.0249 kcal/(mol*A) xmin 900 503.1168 kcal/mol 0.8966 kcal/(mol*A) xmin 910 502.8627 kcal/mol 0.5088 kcal/(mol*A) xmin 920 502.6486 kcal/mol 1.5240 kcal/(mol*A) xmin 930 502.4405 kcal/mol 1.8493 kcal/(mol*A) xmin 940 502.2323 kcal/mol 1.6800 kcal/(mol*A) xmin 950 502.0046 kcal/mol 1.2847 kcal/(mol*A) xmin 960 501.8036 kcal/mol 1.2301 kcal/(mol*A) xmin 970 501.6124 kcal/mol 1.1822 kcal/(mol*A) xmin 980 501.4353 kcal/mol 1.3061 kcal/(mol*A) xmin 990 501.1558 kcal/mol 1.3097 kcal/(mol*A) xmin 1000 500.8523 kcal/mol 1.0356 kcal/(mol*A) xmin 1010 500.6220 kcal/mol 1.1015 kcal/(mol*A) xmin 1020 500.4097 kcal/mol 1.0022 kcal/(mol*A) xmin 1030 500.2073 kcal/mol 0.9362 kcal/(mol*A) xmin 1040 500.0102 kcal/mol 0.8850 kcal/(mol*A) xmin 1050 499.8218 kcal/mol 0.9028 kcal/(mol*A) xmin 1060 499.6350 kcal/mol 0.8668 kcal/(mol*A) xmin 1070 499.4534 kcal/mol 0.8516 kcal/(mol*A) xmin 1080 499.2749 kcal/mol 0.8583 kcal/(mol*A) xmin 1090 499.0955 kcal/mol 0.9711 kcal/(mol*A) xmin 1100 498.8014 kcal/mol 0.8729 kcal/(mol*A) xmin 1110 498.6083 kcal/mol 0.9317 kcal/(mol*A) xmin 1120 498.4224 kcal/mol 0.8334 kcal/(mol*A) xmin 1130 498.2230 kcal/mol 0.9716 kcal/(mol*A) xmin 1140 498.0373 kcal/mol 1.0666 kcal/(mol*A) xmin 1150 497.8647 kcal/mol 0.8305 kcal/(mol*A) xmin 1160 497.7040 kcal/mol 0.8766 kcal/(mol*A) xmin 1170 497.5536 kcal/mol 0.9364 kcal/(mol*A) xmin 1180 497.4155 kcal/mol 0.9063 kcal/(mol*A) xmin 1190 497.2921 kcal/mol 1.1245 kcal/(mol*A) xmin 1200 497.1651 kcal/mol 1.0800 kcal/(mol*A) xmin 1210 497.0459 kcal/mol 1.1230 kcal/(mol*A) xmin 1220 496.9227 kcal/mol 1.0175 kcal/(mol*A) xmin 1230 496.8091 kcal/mol 1.0833 kcal/(mol*A) xmin 1240 496.6894 kcal/mol 1.0254 kcal/(mol*A) xmin 1250 496.5677 kcal/mol 0.9763 kcal/(mol*A) xmin 1260 496.4438 kcal/mol 0.9350 kcal/(mol*A) xmin 1270 496.3173 kcal/mol 0.8998 kcal/(mol*A) xmin 1280 496.1373 kcal/mol 1.3163 kcal/(mol*A) xmin 1290 495.9733 kcal/mol 1.1538 kcal/(mol*A) xmin 1300 495.8141 kcal/mol 1.0920 kcal/(mol*A) xmin 1310 495.6611 kcal/mol 1.0968 kcal/(mol*A) xmin 1320 495.5121 kcal/mol 1.0206 kcal/(mol*A) xmin 1330 495.3495 kcal/mol 1.2755 kcal/(mol*A) xmin 1340 495.1844 kcal/mol 0.6214 kcal/(mol*A) xmin 1350 495.0455 kcal/mol 0.7682 kcal/(mol*A) xmin 1360 494.9069 kcal/mol 0.8096 kcal/(mol*A) xmin 1370 494.7854 kcal/mol 0.7963 kcal/(mol*A) xmin 1380 494.6772 kcal/mol 0.9751 kcal/(mol*A) xmin 1390 494.5619 kcal/mol 0.6794 kcal/(mol*A) xmin 1400 494.4350 kcal/mol 0.5220 kcal/(mol*A) xmin 1410 494.3024 kcal/mol 0.6461 kcal/(mol*A) xmin 1420 494.1841 kcal/mol 0.8680 kcal/(mol*A) xmin 1430 494.0766 kcal/mol 0.9016 kcal/(mol*A) xmin 1440 493.9728 kcal/mol 0.7345 kcal/(mol*A) xmin 1450 493.8701 kcal/mol 0.6641 kcal/(mol*A) xmin 1460 493.7615 kcal/mol 0.6062 kcal/(mol*A) Failure running ANTECHAMBER for residue UNK Check reply log for details QWindowsWindow::setGeometry: Unable to set geometry 1050x852+2163+1139 (frame: 1074x916+2151+1087) on QWidgetWindow/""QDockWidgetClassWindow"" on ""\\\\.\DISPLAY1"". Resulting geometry: 1044x835+2166+1153 (frame: 1068x899+2154+1101) margins: 12, 52, 12, 12 minimum size: 600x333 maximum size: 524287x524287 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0, y=0), maxtrack=POINT(x=917526, y=917566), mintrack=POINT(x=1074, y=647))) OpenGL version: 4.6 (Core Profile) Mesa 25.3.0-devel (git-4dfe2a8744) OpenGL renderer: D3D12 (Qualcomm(R) Adreno(TM) X1-85 GPU) OpenGL vendor: Microsoft Corporation Python: 3.11.9 Locale: en_US.cp1252 Qt version: PyQt6 6.9.1, Qt 6.9.0 Qt runtime version: 6.9.1 Qt platform: windows Manufacturer: Microsoft Corporation Model: Microsoft Surface Pro with 5G, 11th Edition OS: Microsoft Windows 11 Pro (Build 26100) Memory: 16,760,201,216 MaxProcessMemory: 137,438,953,344 CPU: 12 Snapdragon(R) X 12-core X1E80100 @ 3.40 GHz OSLanguage: en-GB Installed Packages: alabaster: 1.0.0 appdirs: 1.4.4 asttokens: 3.0.0 babel: 2.17.0 beautifulsoup4: 4.13.5 blockdiag: 3.0.0 blosc2: 3.7.2 build: 1.3.0 certifi: 2025.8.3 cftime: 1.6.4.post1 charset-normalizer: 3.4.3 ChimeraX-AddCharge: 1.5.19 ChimeraX-AddH: 2.2.7 ChimeraX-AlignmentAlgorithms: 2.0.2 ChimeraX-AlignmentHdrs: 3.6.1 ChimeraX-AlignmentMatrices: 2.1 ChimeraX-Alignments: 3.0.1 ChimeraX-AlphaFold: 1.0.1 ChimeraX-AltlocExplorer: 1.1.2 ChimeraX-AmberInfo: 1.0 ChimeraX-Aniso: 1.3.2 ChimeraX-Arrays: 1.1 ChimeraX-Atomic: 1.60.14 ChimeraX-AtomicLibrary: 14.1.22 ChimeraX-AtomSearch: 2.0.1 ChimeraX-AxesPlanes: 2.4 ChimeraX-BasicActions: 1.1.3 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 3.0.0 ChimeraX-Boltz: 1.1 ChimeraX-BondRot: 2.0.4 ChimeraX-BugReporter: 1.0.2 ChimeraX-BuildStructure: 2.13.1 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.6.0 ChimeraX-ButtonPanel: 1.0.1 ChimeraX-CageBuilder: 1.0.1 ChimeraX-CellPack: 1.0 ChimeraX-Centroids: 1.4 ChimeraX-ChangeChains: 1.1 ChimeraX-CheckWaters: 1.5 ChimeraX-ChemGroup: 2.0.2 ChimeraX-Clashes: 2.3 ChimeraX-ColorActions: 1.0.5 ChimeraX-ColorGlobe: 1.0 ChimeraX-ColorKey: 1.5.8 ChimeraX-CommandLine: 1.3.0 ChimeraX-ConnectStructure: 2.0.1 ChimeraX-Contacts: 1.0.1 ChimeraX-Core: 1.11.dev202508260522 ChimeraX-CoreFormats: 1.2 ChimeraX-coulombic: 1.4.5 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-CrystalContacts: 1.0.1 ChimeraX-DataFormats: 1.2.4 ChimeraX-Dicom: 1.2.7 ChimeraX-DistMonitor: 1.4.2 ChimeraX-DockPrep: 1.1.4 ChimeraX-Dssp: 2.0 ChimeraX-EMDB-SFF: 1.0 ChimeraX-ESMFold: 1.0 ChimeraX-FileHistory: 1.0.1 ChimeraX-FunctionKey: 1.0.1 ChimeraX-Geometry: 1.3 ChimeraX-gltf: 1.0 ChimeraX-Graphics: 1.4.1 ChimeraX-Hbonds: 2.5.3 ChimeraX-Help: 1.3 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.1 ChimeraX-ImageFormats: 1.2 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0.4 ChimeraX-ItemsInspection: 1.0.1 ChimeraX-IUPAC: 1.0 ChimeraX-KVFinder: 1.7.1 ChimeraX-Label: 1.1.14 ChimeraX-ListInfo: 1.2.2 ChimeraX-Log: 1.2 ChimeraX-LookingGlass: 1.1 ChimeraX-Maestro: 1.9.2 ChimeraX-Map: 1.3 ChimeraX-MapData: 2.0 ChimeraX-MapEraser: 1.0.1 ChimeraX-MapFilter: 2.0.1 ChimeraX-MapFit: 2.0 ChimeraX-MapSeries: 2.1.1 ChimeraX-Markers: 1.0.1 ChimeraX-Mask: 1.0.2 ChimeraX-MatchMaker: 2.2.2 ChimeraX-MCopy: 1.0 ChimeraX-MDcrds: 2.17.1 ChimeraX-MedicalToolbar: 1.1 ChimeraX-Meeting: 1.0.1 ChimeraX-Minimize: 1.2 ChimeraX-MLP: 1.1.1 ChimeraX-mmCIF: 2.16 ChimeraX-MMTF: 2.2 ChimeraX-ModelArchive: 1.0 ChimeraX-Modeller: 1.5.22 ChimeraX-ModelPanel: 1.5.1 ChimeraX-ModelSeries: 1.0.1 ChimeraX-Mol2: 2.0.3 ChimeraX-Mole: 1.0 ChimeraX-Morph: 1.0.2 ChimeraX-MouseModes: 1.2 ChimeraX-Movie: 1.0.1 ChimeraX-MutationScores: 1.0 ChimeraX-Neuron: 1.0 ChimeraX-Nifti: 1.2 ChimeraX-NMRSTAR: 1.0.2 ChimeraX-NRRD: 1.2 ChimeraX-Nucleotides: 2.0.3 ChimeraX-OpenCommand: 1.15.1 ChimeraX-OrthoPick: 1.0.1 ChimeraX-PDB: 2.7.10 ChimeraX-PDBBio: 1.0.1 ChimeraX-PDBLibrary: 1.0.4 ChimeraX-PDBMatrices: 1.0 ChimeraX-PickBlobs: 1.0.1 ChimeraX-Positions: 1.0 ChimeraX-PresetMgr: 1.1.3 ChimeraX-ProfileGrids: 1.3.1 ChimeraX-PubChem: 2.2 ChimeraX-ReadPbonds: 1.0.1 ChimeraX-Registration: 1.1.2 ChimeraX-RemoteControl: 1.0 ChimeraX-RenderByAttr: 1.6.4 ChimeraX-RenumberResidues: 1.1 ChimeraX-ResidueFit: 1.0.1 ChimeraX-RestServer: 1.3.1 ChimeraX-RNALayout: 1.0 ChimeraX-RotamerLibMgr: 4.0 ChimeraX-RotamerLibsDunbrack: 2.0 ChimeraX-RotamerLibsDynameomics: 2.0 ChimeraX-RotamerLibsRichardson: 2.0 ChimeraX-SaveCommand: 1.5.2 ChimeraX-Scenes: 0.2.1 ChimeraX-SchemeMgr: 1.0 ChimeraX-SDF: 2.0.3 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0.1 ChimeraX-Segmentations: 3.5.7 ChimeraX-SelInspector: 1.0 ChimeraX-SeqView: 2.17.2 ChimeraX-Shape: 1.1 ChimeraX-Shell: 1.0.1 ChimeraX-Shortcuts: 1.2.1 ChimeraX-ShowSequences: 1.0.3 ChimeraX-SideView: 1.0.1 ChimeraX-SimilarStructures: 1.0.1 ChimeraX-Smiles: 2.1.2 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.19.1 ChimeraX-STL: 1.0.1 ChimeraX-Storm: 1.0 ChimeraX-StructMeasure: 1.2.1 ChimeraX-Struts: 1.0.1 ChimeraX-Surface: 1.0.1 ChimeraX-SwapAA: 2.0.1 ChimeraX-SwapRes: 2.5.2 ChimeraX-TapeMeasure: 1.0 ChimeraX-TaskManager: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.2.3 ChimeraX-ToolshedUtils: 1.2.4 ChimeraX-Topography: 1.0 ChimeraX-ToQuest: 1.0 ChimeraX-Tug: 1.0.1 ChimeraX-UI: 1.48.2 ChimeraX-Umap: 1.0 ChimeraX-uniprot: 2.3.1 ChimeraX-UnitCell: 1.0.1 ChimeraX-ViewDock: 1.3.2 ChimeraX-VIPERdb: 1.0 ChimeraX-Vive: 1.1 ChimeraX-VolumeMenu: 1.0.1 ChimeraX-vrml: 1.0 ChimeraX-VTK: 1.0 ChimeraX-WavefrontOBJ: 1.0 ChimeraX-WebCam: 1.0.2 ChimeraX-WebServices: 1.1.5 ChimeraX-Zone: 1.0.1 colorama: 0.4.6 comm: 0.2.3 comtypes: 1.4.11 contourpy: 1.3.3 coverage: 7.10.5 cxservices: 1.2.3 cycler: 0.12.1 Cython: 3.1.3 debugpy: 1.8.16 decorator: 5.2.1 docutils: 0.21.2 executing: 2.2.0 filelock: 3.19.1 fonttools: 4.59.1 funcparserlib: 2.0.0a0 glfw: 2.9.0 grako: 3.16.5 h5py: 3.14.0 html2text: 2025.4.15 idna: 3.10 ihm: 2.2 imagecodecs: 2024.6.1 imagesize: 1.4.1 iniconfig: 2.1.0 ipykernel: 6.30.1 ipython: 9.4.0 ipython_pygments_lexers: 1.1.1 ipywidgets: 8.1.7 jedi: 0.19.2 Jinja2: 3.1.6 jupyter_client: 8.6.3 jupyter_core: 5.8.1 jupyterlab_widgets: 3.0.15 kiwisolver: 1.4.9 line_profiler: 5.0.0 lxml: 6.0.1 lz4: 4.3.2 Markdown: 3.8.2 MarkupSafe: 3.0.2 matplotlib: 3.10.5 matplotlib-inline: 0.1.7 msgpack: 1.1.1 ndindex: 1.10.0 nest-asyncio: 1.6.0 netCDF4: 1.6.5 networkx: 3.3 nibabel: 5.2.0 nptyping: 2.5.0 numexpr: 2.11.0 numpy: 1.26.4 nvidia-nvjitlink-cu12: 12.9.86 OpenMM: 8.2.0 OpenMM-CUDA-12: 8.2.0 openvr: 1.26.701 packaging: 25.0 ParmEd: 4.2.2 parso: 0.8.5 pep517: 0.13.1 pickleshare: 0.7.5 pillow: 11.3.0 pip: 25.2 pkginfo: 1.12.1.2 platformdirs: 4.3.8 pluggy: 1.6.0 prompt_toolkit: 3.0.51 psutil: 7.0.0 pure_eval: 0.2.3 py-cpuinfo: 9.0.0 pybind11: 3.0.1 pycollada: 0.8 pydicom: 2.4.4 Pygments: 2.18.0 pynmrstar: 3.3.5 pynrrd: 1.0.0 PyOpenGL: 3.1.10 PyOpenGL-accelerate: 3.1.10 pyopenxr: 1.1.4501 pyparsing: 3.2.3 pyproject_hooks: 1.2.0 PyQt6-commercial: 6.9.1 PyQt6-Qt6: 6.9.1 PyQt6-WebEngine-commercial: 6.9.0 PyQt6-WebEngine-Qt6: 6.9.1 PyQt6_sip: 13.10.2 pytest: 8.4.1 pytest-cov: 6.2.1 python-dateutil: 2.9.0.post0 pytz: 2025.2 pywin32: 311 pyzmq: 27.0.2 qtconsole: 5.6.1 QtPy: 2.4.3 qtshim: 1.2 RandomWords: 0.4.0 requests: 2.32.4 roman-numerals-py: 3.1.0 scipy: 1.14.0 setuptools: 80.9.0 sfftk-rw: 0.8.1 six: 1.17.0 snowballstemmer: 3.0.1 sortedcontainers: 2.4.0 soupsieve: 2.7 Sphinx: 8.2.3 sphinx-autodoc-typehints: 3.2.0 sphinxcontrib-applehelp: 2.0.0 sphinxcontrib-blockdiag: 3.0.0 sphinxcontrib-devhelp: 2.0.0 sphinxcontrib-htmlhelp: 2.1.0 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 2.0.0 sphinxcontrib-serializinghtml: 2.0.0 stack-data: 0.6.3 superqt: 0.7.6 tables: 3.10.2 tcia_utils: 1.5.1 tifffile: 2025.3.13 tinyarray: 1.2.5 tornado: 6.5.2 traitlets: 5.14.3 typing_extensions: 4.15.0 tzdata: 2025.2 urllib3: 2.5.0 wcwidth: 0.2.13 webcolors: 24.11.1 wheel: 0.45.1 wheel-filename: 1.4.2 widgetsnbextension: 4.0.14 WMI: 1.5.1 File attachment: 4PYP_prepared_glucose0.pdb }}} [attachment:""4PYP_prepared_glucose0.pdb""] " defect closed normal Surface/Binding Analysis not a bug all ChimeraX