* Parameter File for OPLS-AA/M for proteins * * !README for CHARMM topology/parameter files for OPLS-AA (opls.rtf, opls.prm) !** reference for OPLS-AA for proteins: !** Jorgensen, W.L. et al., J. Am. Chem. Soc. 118:11225-11236 (1996) !** reference for OPLS-AA/M: !** Robertson, M.J. et al., J. Chem. Theory Comput., (2015) !and see additional reference below ! !PLEASE ENSURE USE OF PROPER LJ COMBINING RULES AND 1-4 SCALING TO ENSURE !PROPER IMPLEMENTATION OF THE OPLS-AA/M FORCE FIELD ! !Proper usage of these files requires CHARMM software version c28b1 or greater. !If you are presently using c28b1, please check that you have the latest release, !as not all of the pertinant code was included in the initial release, but was !included in a later bugfix. Compilation of CHARMM requires that the OPLS !keyword be included in pref.dat at compile time. The relevant code has added !the ability to combine Lennard-Jones radii with a geometric average, and use !V2-Fourier terms for improper dihedrals. The CHARMM program compiled with the !OPLS option in pref.dat can still use all other previously released topology and !parameter files (CHARMM22, CHARMM19, etc.). ! !Atom and residue names in the OPLS-AA topology file agree with that in CHARMM22. !Consequently, any CHARMM script that reads CHARMM22 topology and parameter files !can be converted to using OPLS-AA by adjusting the appropriate file OPEN !statements. The atom types have the OPLS atom type embedded within them for !easy cross-reference. For example, type H140 in opls.rtf and opls.prm is !type 140 the OPLS-AA parameter files available from Prof. Jorgensen. ! !The topology and parameter files here include only the protein portion of the !OPLS-AA force field. User-defined topology and parameter files are required for !other functionalities. ! !While the OPLS-AA topology and parameter files are compatible with all !functionality within CHARMM that is also compatible with CHARMM22, minimizations !and simulations with a distance-dependent dielectric (RDIE) is not recommended !as collapse of atoms with hydrogens on heteroatoms is possible, causing !unreasonable structures and energies. Also, there is no current !optimzied parameter set for the linearized form of the Generalized Born equation !as currently implemented in CHARMM. ! !Any questions, email michael.robertson@yale.edu ! !**** These files were created in the laboratory of: !**** Prof. C.L. Brooks III !**** Dept. of Mol. Biol. !**** The Scripps Research Institute ! !**** OPLS-AA is developed in the laboratory of: !**** Prof. W.L. Jorgensen !**** Dept. of Chemistry !**** Yale University !**** The original file was modified to OPLS-AA/M by !**** M.J.R. in the lab of Prof. W.L. Jorgensen 2014-2015 !**** To support standard amino acids and Cter/Nter patches !**** Please carefully check over all submission scripts and !**** ensure your choices of parameters are appropriate for any !**** non-standard systems ! !Additional References ! !OPLS All-Atom Model for Amines: Resolution of the Amine Hydration !Problem. R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc., 121, !4827-4836 (1999). ! !Gas-Phase and Liquid-State Properties of Esters, Nitriles, and Nitro !Compounds with the OPLS-AA Force Field. M. L. P. Price, D. Ostrovsky, !and W. L. Jorgensen, J. Comput. Chem., 22, 1340-1352 (2001). ! !Evaluation and Reparameterization of the OPLS-AA Force Field for !Proteins via Comparison with Accurate Quantum Chemical Calculations on !Peptides. G. Kaminski, R. A. Friesner, J. Tirado-Rives and W. L. !Jorgensen, J. Phys. Chem. B, 105, 6474-6487 (2001). ! !Perfluoroalkanes: Conformational Analysis and Liquid-State Properties !from Ab Initio and Monte Carlo Calculations. E. K. Watkins and !W. L. Jorgensen, J. Phys. Chem. A, 105, 4118-4125 (2001). ! !Accuracy of Free Energies of Hydration from CM1 and CM3 Atomic !Charges.Blagovif, M. U.; Jorgensen, W. L., J. Comput. Chem. 2004, 25, !0000-0000. Submitted. ! !A five-site model for liquid water and the reproduction of the density !anomaly by rigid, non-polarizable models. M. W. Mahoney and !W. L. Jorgensen, J. Chem. Phys., 112, 8910-8922 (2000). ! !Diffusion constant of the TIP5P model of liquid water. M. W. Mahoney !and W. L. Jorgensen, J. Chem. Phys., 114, 363-366 (2001). ! !Rapid Estimation of Electronic Degrees of Freedom in Monte Carlo !Calculations for Polarizable Models of Liquid Water. M. W. Mahoney and !W. L. Jorgensen, J. Chem. Phys., 114, 9337-9349 (2001). ! !Quantum, intramolecular flexibility, and polarizability effects on the !reproduction of the density anomaly of liquid water by simple !potential functions. M. W. Mahoney and W. L. Jorgensen, !J. Chem. Phys., 115, 10758-10768 (2001). ! !Improved Peptide and Protein Torsional Energetics with the OPLS-AA !Force Field M. J. Robertson, J. Tirado-Rives and W. L. Jorgensen, !J. Chem. Theory. Comput. (2015) BOND OT HT 450.0 0.9572 HT HT 0.0 1.5139 S203 S203 166.0 2.038 !! below are automatically generated by pepz2rtf C135 C136 268.00 1.529 C135 C137 268.00 1.529 C135 C158 268.00 1.529 C135 C224 268.00 1.529 C135 C235 317.00 1.522 C135 C283 268.00 1.529 C135 C293 268.00 1.529 C135 H140 340.00 1.090 C136 C136 268.00 1.529 C136 C137 268.00 1.529 C136 C210 268.00 1.529 C136 C224 268.00 1.529 C136 C235 317.00 1.522 C136 C245 268.00 1.529 C136 C246 268.00 1.529 C136 C267 317.00 1.522 C136 C274 268.00 1.529 C136 C283 268.00 1.529 C136 C285 268.00 1.529 C136 C292 268.00 1.529 C136 C293 268.00 1.529 C136 C295 268.00 1.529 C136 C296 268.00 1.529 C136 C308 268.00 1.529 C136 C500 317.00 1.495 C136 H140 340.00 1.090 C137 C224 268.00 1.529 C137 C283 268.00 1.529 C137 C293 268.00 1.529 C137 H140 340.00 1.090 C145 C145 469.00 1.400 C145 C149 317.00 1.510 C145 C166 469.00 1.400 C145 C501 469.00 1.404 C145 C502 469.00 1.400 C145 H146 367.00 1.080 C149 C224 268.00 1.529 C149 C283 268.00 1.529 C149 C293 268.00 1.529 C149 H140 340.00 1.090 C157 C224 268.00 1.529 C157 C283 268.00 1.529 C157 C293 268.00 1.529 C157 H140 340.00 1.090 C157 O154 320.00 1.410 C158 C224 268.00 1.529 C158 C283 268.00 1.529 C158 C293 268.00 1.529 C158 H140 340.00 1.090 C158 O154 320.00 1.410 C166 O167 450.00 1.364 C206 C224 268.00 1.529 C206 C283 268.00 1.529 C206 C293 268.00 1.529 C206 H140 340.00 1.090 C206 S200 222.00 1.810 C209 H140 340.00 1.090 C209 S202 222.00 1.810 C210 H140 340.00 1.090 C210 S202 222.00 1.810 C214 C224 268.00 1.529 C214 C283 268.00 1.529 C214 C293 268.00 1.529 C214 H140 340.00 1.090 C214 S203 222.00 1.810 C223 C235 317.00 1.522 C223 H140 340.00 1.090 C223 N238 337.00 1.449 C223 C267 317.00 1.522 ! phosphorylated C-terminal Gly, adm jr. C224 C235 317.00 1.522 C224 C267 317.00 1.522 C224 C274 268.00 1.529 C224 C505 268.00 1.529 C224 H140 340.00 1.090 C224 N238 337.00 1.449 C235 C246 317.00 1.522 C235 C292 317.00 1.522 C235 C293 317.00 1.522 C235 C295 317.00 1.522 C235 N237 490.00 1.335 C235 N238 490.00 1.335 C235 N239 490.00 1.335 C235 O236 570.00 1.229 C242 H140 340.00 1.090 C242 N238 337.00 1.449 C245 H140 340.00 1.090 C245 N239 337.00 1.449 C246 H140 340.00 1.090 C246 N239 337.00 1.449 C267 O268 450.00 1.364 C267 O269 570.00 1.229 C271 C274 317.00 1.522 C271 C283 317.00 1.522 C271 C284 317.00 1.522 C271 C285 317.00 1.522 C271 O272 656.00 1.250 C274 C283 268.00 1.529 C274 C293 268.00 1.529 C274 H140 340.00 1.090 C283 C505 268.00 1.529 C283 H140 340.00 1.090 C283 N238 337.00 1.449 C284 H140 340.00 1.090 C284 N238 337.00 1.449 C285 H140 340.00 1.090 C285 N239 337.00 1.449 C292 H140 340.00 1.090 C292 N287 367.00 1.471 C293 C505 268.00 1.529 C293 H140 340.00 1.090 C293 N287 367.00 1.471 C295 H140 340.00 1.090 C295 N309 367.00 1.471 C296 H140 340.00 1.090 C296 N309 367.00 1.471 C302 N300 481.00 1.340 C302 N303 481.00 1.340 C307 C308 268.00 1.529 C307 H140 340.00 1.090 C307 N303 337.00 1.463 C308 H140 340.00 1.090 C500 C501 388.00 1.459 C500 C514 546.00 1.352 C501 C502 447.00 1.419 C502 N503 428.00 1.380 C505 C507 317.00 1.504 C505 C508 317.00 1.504 C505 C510 317.00 1.504 C505 H140 340.00 1.090 C506 H146 367.00 1.080 C506 N503 477.00 1.343 C506 N511 488.00 1.335 C507 C508 520.00 1.370 C507 H146 367.00 1.080 C507 N511 410.00 1.394 C508 H146 367.00 1.080 C508 N503 427.00 1.381 C509 H146 367.00 1.080 C509 N512 477.00 1.343 C510 C510 520.00 1.370 C510 H146 367.00 1.080 C510 N512 427.00 1.381 C514 H146 367.00 1.080 C514 N503 427.00 1.381 H155 O154 553.00 0.945 H168 O167 553.00 0.945 H204 S200 274.00 1.336 H240 N237 434.00 1.010 H241 N238 434.00 1.010 H270 O268 553.00 0.945 H290 N287 434.00 1.010 H301 N300 434.00 1.010 H304 N303 434.00 1.010 H310 N309 434.00 1.010 H504 N503 434.00 1.010 H513 N512 434.00 1.010 ANGLE HT OT HT 55.0 104.52 H140 C135 H140 33.0 107.8 H140 C136 H140 33.0 107.8 H140 C149 H140 33.0 107.8 H140 C157 H140 33.0 107.8 H140 C206 H140 33.0 107.8 H140 C209 H140 33.0 107.8 H140 C210 H140 33.0 107.8 H140 C214 H140 33.0 107.8 H140 C223 H140 33.0 107.8 H140 C224 H140 33.0 107.8 H140 C242 H140 33.0 107.8 H140 C245 H140 33.0 107.8 H140 C274 H140 33.0 107.8 H140 C284 H140 33.0 107.8 H140 C292 H140 33.0 107.8 H140 C296 H140 33.0 107.8 H140 C307 H140 33.0 107.8 H140 C308 H140 33.0 107.8 H140 C505 H140 33.0 107.8 H290 N287 H290 35.0 109.5 H310 N309 H310 35.0 109.5 !! below are automatically generated with pepz2rtf C135 C136 C137 58.35 112.70 C135 C136 H140 37.50 110.70 C135 C137 C135 58.35 112.70 C135 C137 C136 58.35 112.70 C135 C137 C224 58.35 112.70 C135 C137 C283 58.35 112.70 C135 C137 C293 58.35 112.70 C135 C137 H140 37.50 110.70 C135 C158 C224 58.35 112.70 C135 C158 C283 58.35 112.70 C135 C158 C293 58.35 112.70 C135 C158 H140 37.50 110.70 C135 C158 O154 50.00 109.50 C135 C224 C235 63.00 111.10 C135 C224 C267 63.00 111.10 C135 C224 H140 37.50 110.70 C135 C224 N238 80.00 109.70 C135 C235 N238 70.00 116.60 C135 C235 N239 70.00 116.60 C135 C235 O236 80.00 120.40 C135 C283 C271 63.00 111.10 C135 C283 H140 37.50 110.70 C135 C283 N238 80.00 109.70 C135 C293 C235 63.00 111.10 C135 C293 H140 37.50 110.70 C135 C293 N287 80.00 111.20 C136 C135 H140 37.50 110.70 C136 C136 C136 58.35 112.70 C136 C136 C224 58.35 112.70 C136 C136 C235 63.00 111.10 C136 C136 C245 58.35 112.70 C136 C136 C246 58.35 112.70 C136 C136 C267 63.00 111.10 C136 C136 C283 58.35 112.70 C136 C136 C285 58.35 112.70 C136 C136 C292 58.35 112.70 C136 C136 C293 58.35 112.70 C136 C136 C295 58.35 112.70 C136 C136 C296 58.35 112.70 C136 C136 H140 37.50 110.70 C136 C137 C224 58.35 112.70 C136 C137 C283 58.35 112.70 C136 C137 C293 58.35 112.70 C136 C137 H140 37.50 110.70 C136 C210 H140 37.50 110.70 C136 C210 S202 50.00 114.70 C136 C224 C235 63.00 111.10 C136 C224 H140 37.50 110.70 C136 C224 N238 80.00 109.70 C136 C235 N237 70.00 116.60 C136 C235 O236 80.00 120.40 C136 C245 H140 37.50 110.70 C136 C245 N239 80.00 109.70 C136 C246 C235 63.00 111.10 C136 C246 H140 37.50 110.70 C136 C246 N239 80.00 109.70 C136 C267 O268 70.00 108.00 C136 C267 O269 80.00 120.40 C136 C274 C271 63.00 111.10 C136 C274 H140 37.50 110.70 C136 C283 C271 63.00 111.10 C136 C283 H140 37.50 110.70 C136 C283 N238 80.00 109.70 C136 C285 C271 63.00 111.10 C136 C285 H140 37.50 110.70 C136 C285 N239 80.00 109.70 C136 C292 H140 37.50 110.70 C136 C292 N287 80.00 111.20 C136 C293 C235 63.00 111.10 C136 C293 H140 37.50 110.70 C136 C293 N287 80.00 111.20 C136 C295 C235 63.00 111.10 C136 C295 H140 37.50 110.70 C136 C295 N309 80.00 111.20 C136 C296 H140 37.50 110.70 C136 C296 N309 80.00 111.20 C136 C308 C307 58.35 112.70 C136 C308 H140 37.50 110.70 C136 C500 C501 70.00 128.60 C136 C500 C514 70.00 125.00 C137 C135 H140 37.50 110.70 C137 C136 C224 58.35 112.70 C137 C136 C283 58.35 112.70 C137 C136 C293 58.35 112.70 C137 C136 H140 37.50 110.70 C137 C224 C235 63.00 111.10 C137 C224 H140 37.50 110.70 C137 C224 N238 80.00 109.70 C137 C283 C271 63.00 111.10 C137 C283 H140 37.50 110.70 C137 C283 N238 80.00 109.70 C137 C293 C235 63.00 111.10 C137 C293 H140 37.50 110.70 C137 C293 N287 80.00 111.20 C145 C145 C145 63.00 120.00 C145 C145 C149 70.00 120.00 C145 C145 C166 63.00 120.00 C145 C145 C501 63.00 120.00 C145 C145 C502 85.00 120.00 C145 C145 H146 35.00 120.00 C145 C149 C224 63.00 114.00 C145 C149 C283 63.00 114.00 C145 C149 C293 63.00 114.00 C145 C149 H140 35.00 109.50 C145 C166 C145 63.00 120.00 C145 C166 O167 70.00 120.00 C145 C501 C500 85.00 134.90 C145 C501 C502 85.00 116.20 C145 C502 C501 85.00 122.70 C145 C502 N503 70.00 132.80 C149 C224 C235 63.00 111.10 C149 C224 H140 37.50 110.70 C149 C224 N238 80.00 109.70 C149 C283 C271 63.00 111.10 C149 C283 H140 37.50 110.70 C149 C283 N238 80.00 109.70 C149 C293 C235 63.00 111.10 C149 C293 H140 37.50 110.70 C149 C293 N287 80.00 111.20 C157 C224 C235 63.00 111.10 C157 C224 H140 37.50 110.70 C157 C224 N238 80.00 109.70 C157 C283 C271 63.00 111.10 C157 C283 H140 37.50 110.70 C157 C283 N238 80.00 109.70 C157 C293 C235 63.00 111.10 C157 C293 H140 37.50 110.70 C157 C293 N287 80.00 111.20 C157 O154 H155 55.00 108.50 C158 C135 H140 37.50 110.70 C158 C224 C235 63.00 111.10 C158 C224 H140 37.50 110.70 C158 C224 N238 80.00 109.70 C158 C283 C271 63.00 111.10 C158 C283 H140 37.50 110.70 C158 C283 N238 80.00 109.70 C158 C293 C235 63.00 111.10 C158 C293 H140 37.50 110.70 C158 C293 N287 80.00 111.20 C158 O154 H155 55.00 108.50 C166 C145 H146 35.00 120.00 C166 O167 H168 35.00 113.00 C206 C224 C235 63.00 111.10 C206 C224 H140 37.50 110.70 C206 C224 N238 80.00 109.70 C206 C283 C271 63.00 111.10 C206 C283 H140 37.50 110.70 C206 C283 N238 80.00 109.70 C206 C293 C235 63.00 111.10 C206 C293 H140 37.50 110.70 C206 C293 N287 80.00 111.20 C206 S200 H204 44.00 96.00 C209 S202 C210 62.00 98.90 C210 C136 C224 58.35 112.70 C210 C136 C283 58.35 112.70 C210 C136 C293 58.35 112.70 C210 C136 H140 37.50 110.70 C214 C224 C235 63.00 111.10 C214 C224 H140 37.50 110.70 C214 C224 N238 80.00 109.70 C214 C283 C271 63.00 111.10 C214 C283 H140 37.50 110.70 C214 C283 N238 80.00 109.70 C214 C293 C235 63.00 111.10 C214 C293 H140 37.50 110.70 C214 C293 N287 80.00 111.20 C214 S203 S203 68.00 103.70 C223 C235 N238 70.00 116.60 C223 C235 N239 70.00 116.60 C223 C235 O236 80.00 120.40 C223 N238 C235 50.00 121.90 C223 N238 H241 38.00 118.40 C224 C135 H140 37.50 110.70 C224 C136 C235 63.00 111.10 C224 C136 C267 63.00 111.10 C224 C136 C274 58.35 112.70 C224 C136 C308 58.35 112.70 C224 C136 C500 63.00 115.60 C224 C136 H140 37.50 110.70 C224 C137 H140 37.50 110.70 C224 C149 H140 37.50 110.70 C224 C157 H140 37.50 110.70 C224 C157 O154 50.00 109.50 C224 C158 H140 37.50 110.70 C224 C158 O154 50.00 109.50 C224 C206 H140 37.50 110.70 C224 C206 S200 50.00 108.60 C224 C214 H140 37.50 110.70 C224 C214 S203 50.00 114.70 C224 C235 N238 70.00 116.60 C224 C235 N239 70.00 116.60 C224 C235 O236 80.00 120.40 C223 C267 O268 70.00 108.00 ! protonated C-terminal Gly, adm jr. C224 C267 O268 70.00 108.00 C223 C267 O269 80.00 120.40 ! protonated C-terminal Gly, adm jr. C224 C267 O269 80.00 120.40 C224 C274 C271 63.00 111.10 C224 C274 H140 37.50 110.70 C224 C505 C507 63.00 114.00 C224 C505 C508 63.00 114.00 C224 C505 C510 63.00 114.00 C224 C505 H140 37.50 110.70 C224 N238 C235 50.00 121.90 C224 N238 H241 38.00 118.40 C235 C135 H140 35.00 109.50 C235 C136 C283 63.00 111.10 C235 C136 C293 63.00 111.10 C235 C136 H140 35.00 109.50 C235 C223 H140 35.00 109.50 C235 C223 N238 63.00 110.10 C235 C224 C274 63.00 111.10 C235 C224 C505 63.00 111.10 C235 C224 H140 35.00 109.50 C235 C224 N238 63.00 110.10 C235 C246 H140 35.00 109.50 C235 C246 N239 63.00 110.10 C235 C292 H140 35.00 109.50 C235 C292 N287 80.00 111.20 C235 C293 C274 63.00 111.10 C235 C293 C505 63.00 111.10 C235 C293 H140 35.00 109.50 C235 C293 N287 80.00 111.20 C235 C295 H140 35.00 109.50 C235 C295 N309 80.00 111.20 C235 N237 H240 35.00 119.80 C235 N238 C242 50.00 121.90 C235 N238 C283 50.00 121.90 C235 N238 C284 50.00 121.90 C235 N238 H241 35.00 119.80 C235 N239 C245 50.00 121.90 C235 N239 C246 50.00 121.90 C235 N239 C285 50.00 121.90 C242 N238 H241 38.00 118.40 C245 C136 H140 37.50 110.70 C245 N238 C285 50.00 118.00 C245 N239 C246 50.00 118.00 C245 N239 C285 50.00 118.00 C246 C136 H140 37.50 110.70 C246 C235 N238 70.00 116.60 C246 C235 N239 70.00 116.60 C246 C235 O236 80.00 120.40 C267 C136 C283 63.00 111.10 C267 C136 C293 63.00 111.10 C267 C136 H140 35.00 109.50 C267 C223 H140 35.00 109.50 !protonated C-terminal Gly, adm jr. C267 C224 H140 35.00 109.50 C267 C223 N238 63.00 110.10 !protonated C-terminal Gly, adm jr. C267 C224 N238 63.00 110.10 C267 O268 H270 35.00 113.00 C271 C274 C283 63.00 111.10 C271 C274 C293 63.00 111.10 C271 C274 H140 35.00 109.50 C271 C283 C274 63.00 111.10 C271 C283 C505 63.00 111.10 C271 C283 H140 35.00 109.50 C271 C283 N238 63.00 110.10 C271 C284 H140 35.00 109.50 C271 C284 N238 63.00 110.10 C271 C285 H140 35.00 109.50 C271 C285 N239 63.00 110.10 C274 C136 C283 58.35 112.70 C274 C136 C293 58.35 112.70 C274 C136 H140 37.50 110.70 C274 C224 H140 37.50 110.70 C274 C224 N238 80.00 109.70 C274 C271 O272 70.00 117.00 C274 C283 H140 37.50 110.70 C274 C283 N238 80.00 109.70 C274 C293 H140 37.50 110.70 C274 C293 N287 80.00 111.20 C283 C135 H140 37.50 110.70 C283 C136 C308 58.35 112.70 C283 C136 C500 63.00 115.60 C283 C136 H140 37.50 110.70 C283 C137 H140 37.50 110.70 C283 C149 H140 37.50 110.70 C283 C157 H140 37.50 110.70 C283 C157 O154 50.00 109.50 C283 C158 H140 37.50 110.70 C283 C158 O154 50.00 109.50 C283 C206 H140 37.50 110.70 C283 C206 S200 50.00 108.60 C283 C214 H140 37.50 110.70 C283 C214 S203 50.00 114.70 C283 C271 O272 70.00 117.00 C283 C274 H140 37.50 110.70 C283 C505 C507 63.00 114.00 C283 C505 C508 63.00 114.00 C283 C505 C510 63.00 114.00 C283 C505 H140 37.50 110.70 C283 N238 H241 38.00 118.40 C284 C271 O272 70.00 117.00 C284 N238 H241 38.00 118.40 C285 C136 H140 37.50 110.70 C285 C271 O272 70.00 117.00 C292 C136 H140 37.50 110.70 C292 C235 N238 70.00 116.60 C292 C235 N239 70.00 116.60 C292 C235 O236 80.00 120.40 C292 N287 H290 35.00 109.50 C293 C135 H140 37.50 110.70 C293 C136 C308 58.35 112.70 C293 C136 C500 63.00 115.60 C293 C136 H140 37.50 110.70 C293 C137 H140 37.50 110.70 C293 C149 H140 37.50 110.70 C293 C157 H140 37.50 110.70 C293 C157 O154 50.00 109.50 C293 C158 H140 37.50 110.70 C293 C158 O154 50.00 109.50 C293 C206 H140 37.50 110.70 C293 C206 S200 50.00 108.60 C293 C214 H140 37.50 110.70 C293 C214 S203 50.00 114.70 C293 C235 N238 70.00 116.60 C293 C235 N239 70.00 116.60 C293 C235 O236 80.00 120.40 C293 C274 H140 37.50 110.70 C293 C505 C507 63.00 114.00 C293 C505 C508 63.00 114.00 C293 C505 C510 63.00 114.00 C293 C505 H140 37.50 110.70 C293 N287 H290 35.00 109.50 C295 C136 H140 37.50 110.70 C295 C235 N238 70.00 116.60 C295 C235 N239 70.00 116.60 C295 C235 O236 80.00 120.40 C295 N309 C296 50.00 113.00 C295 N309 H310 35.00 109.50 C296 C136 H140 37.50 110.70 C296 N309 H310 35.00 109.50 C302 N300 H301 35.00 120.00 C302 N303 C307 50.00 123.20 C302 N303 H304 35.00 120.00 C307 C308 H140 37.50 110.70 C307 N303 H304 35.00 118.40 C308 C136 H140 37.50 110.70 C308 C307 H140 37.50 110.70 C308 C307 N303 80.00 111.20 C500 C136 H140 35.00 109.50 C500 C501 C502 85.00 108.80 C500 C514 H146 35.00 120.00 C500 C514 N503 70.00 108.70 C501 C145 H146 35.00 120.00 C501 C500 C514 85.00 106.40 C501 C502 N503 70.00 104.40 C502 C145 H146 35.00 120.00 C502 N503 C514 70.00 111.60 C502 N503 H504 35.00 123.10 C505 C224 H140 37.50 110.70 C505 C224 N238 80.00 109.70 C505 C283 H140 37.50 110.70 C505 C283 N238 80.00 109.70 C505 C293 H140 37.50 110.70 C505 C293 N287 80.00 111.20 C505 C507 C508 70.00 130.70 C505 C507 N511 70.00 124.50 C505 C508 C507 70.00 130.70 C505 C508 N503 70.00 121.60 C505 C510 C510 70.00 130.70 C505 C510 N512 70.00 121.60 C506 N503 C508 70.00 109.80 C506 N503 H504 35.00 124.00 C506 N511 C507 70.00 110.00 C507 C505 H140 35.00 109.50 C507 C508 H146 35.00 130.70 C507 C508 N503 70.00 106.30 C508 C505 H140 35.00 109.50 C508 C507 H146 35.00 128.20 C508 C507 N511 70.00 111.00 C508 N503 H504 35.00 124.00 C509 N512 C510 70.00 109.80 C509 N512 H513 35.00 124.00 C510 C505 H140 35.00 109.50 C510 C510 H146 35.00 130.70 C510 C510 N512 70.00 106.30 C510 N512 H513 35.00 124.00 C514 N503 H504 35.00 124.00 H140 C157 O154 35.00 109.50 H140 C158 O154 35.00 109.50 H140 C206 S200 35.00 109.50 H140 C209 S202 35.00 109.50 H140 C210 S202 35.00 109.50 H140 C214 S203 35.00 109.50 H140 C223 N238 35.00 109.50 H140 C224 N238 35.00 109.50 H140 C242 N238 35.00 109.50 H140 C245 N239 35.00 109.50 H140 C246 N239 35.00 109.50 H140 C283 N238 35.00 109.50 H140 C284 N238 35.00 109.50 H140 C285 N239 35.00 109.50 H140 C292 N287 35.00 109.50 H140 C293 N287 35.00 109.50 H140 C295 N309 35.00 109.50 H140 C296 N309 35.00 109.50 H140 C307 N303 35.00 109.50 H146 C506 N503 35.00 120.00 H146 C506 N511 35.00 120.00 H146 C507 N511 35.00 120.00 H146 C508 N503 35.00 121.60 H146 C509 N512 35.00 120.00 H146 C510 N512 35.00 120.00 H146 C514 N503 35.00 121.60 H240 N237 H240 35.00 120.00 H301 N300 H301 35.00 120.00 N237 C235 O236 80.00 122.90 N238 C235 O236 80.00 122.90 N239 C235 O236 80.00 122.90 N300 C302 N300 70.00 120.00 N300 C302 N303 70.00 120.00 N503 C506 N511 70.00 120.00 N512 C509 N512 70.00 120.00 O268 C267 O269 80.00 121.00 O272 C271 O272 80.00 126.00 DIHEDRAL X C145 C145 X 3.6250 2 180.0 X C145 C166 X 3.6250 2 180.0 X C145 C501 X 3.5000 2 180.0 X C145 C502 X 3.6250 2 180.0 X C302 N300 X 1.9500 2 180.0 X C500 C501 X 1.6750 2 180.0 X C500 C514 X 6.5250 2 180.0 X C501 C502 X 3.0000 2 180.0 X C502 N503 X 1.5250 2 180.0 X C506 N503 X 2.3250 2 180.0 X C506 N511 X 5.0000 2 180.0 X C507 C508 X 5.3750 2 180.0 X C507 N511 X 2.4000 2 180.0 X C509 N512 X 2.3250 2 180.0 X C510 C510 X 5.3750 2 180.0 X C514 N503 X 1.5000 2 180.0 C135 C136 C137 C135 0.6500 1 0.0 C135 C136 C137 C135 -0.1000 2 180.0 C135 C136 C137 C135 0.1000 3 0.0 C135 C136 C137 C224 0.6500 1 0.0 C135 C136 C137 C224 -0.1000 2 180.0 C135 C136 C137 C224 0.1000 3 0.0 C135 C136 C137 C283 0.6500 1 0.0 C135 C136 C137 C283 -0.1000 2 180.0 C135 C136 C137 C283 0.1000 3 0.0 C135 C136 C137 C293 0.6500 1 0.0 C135 C136 C137 C293 -0.1000 2 180.0 C135 C136 C137 C293 0.1000 3 0.0 C135 C136 C137 H140 0.1500 3 0.0 C135 C137 C135 H140 0.1500 3 0.0 C135 C137 C136 C224 0.6500 1 0.0 C135 C137 C136 C224 -0.1000 2 180.0 C135 C137 C136 C224 0.1000 3 0.0 C135 C137 C136 C283 0.6500 1 0.0 C135 C137 C136 C283 -0.1000 2 180.0 C135 C137 C136 C283 0.1000 3 0.0 C135 C137 C136 C293 0.6500 1 0.0 C135 C137 C136 C293 -0.1000 2 180.0 C135 C137 C136 C293 0.1000 3 0.0 C135 C137 C136 H140 0.1500 3 0.0 C135 C137 C224 C235 -0.7110 1 0.0 C135 C137 C224 C235 0.5340 2 180.0 C135 C137 C224 C235 0.0000 3 0.0 C135 C137 C224 H140 0.1500 3 0.0 C135 C137 C224 N238 1.4970 1 0.0 C135 C137 C224 N238 0.1260 2 180.0 C135 C137 C224 N238 0.1500 3 0.0 C135 C137 C283 C271 -0.7110 1 0.0 C135 C137 C283 C271 0.5340 2 180.0 C135 C137 C283 C271 0.0000 3 0.0 C135 C137 C283 H140 0.1500 3 0.0 C135 C137 C283 N238 1.4970 1 0.0 C135 C137 C283 N238 0.1260 2 180.0 C135 C137 C283 N238 0.1500 3 0.0 C135 C137 C293 C235 -0.7110 1 0.0 C135 C137 C293 C235 0.5340 2 180.0 C135 C137 C293 C235 0.0000 3 0.0 C135 C137 C293 H140 0.1500 3 0.0 C135 C137 C293 N287 1.4970 1 0.0 C135 C137 C293 N287 0.1260 2 180.0 C135 C137 C293 N287 0.1500 3 0.0 C135 C158 C224 C235 -0.7110 1 0.0 C135 C158 C224 C235 0.5340 2 180.0 C135 C158 C224 C235 0.0000 3 0.0 C135 C158 C224 H140 0.1500 3 0.0 C135 C158 C224 N238 1.4970 1 0.0 C135 C158 C224 N238 0.1260 2 180.0 C135 C158 C224 N238 0.1500 3 0.0 C135 C158 C283 C271 -0.7110 1 0.0 C135 C158 C283 C271 0.5340 2 180.0 C135 C158 C283 C271 0.0000 3 0.0 C135 C158 C283 H140 0.1500 3 0.0 C135 C158 C283 N238 1.4970 1 0.0 C135 C158 C283 N238 0.1260 2 180.0 C135 C158 C283 N238 0.1500 3 0.0 C135 C158 C293 C235 -0.7110 1 0.0 C135 C158 C293 C235 0.5340 2 180.0 C135 C158 C293 C235 0.0000 3 0.0 C135 C158 C293 H140 0.1500 3 0.0 C135 C158 C293 N287 1.4970 1 0.0 C135 C158 C293 N287 0.1260 2 180.0 C135 C158 C293 N287 0.1500 3 0.0 C135 C158 O154 H155 -0.1780 1 0.0 C135 C158 O154 H155 -0.0870 2 180.0 C135 C158 O154 H155 0.2460 3 0.0 C135 C224 C235 N238 0.8895 1 0.0 C135 C224 C235 N238 0.2095 2 180.0 C135 C224 C235 N238 -0.0550 3 0.0 C135 C224 C235 N239 0.8895 1 0.0 C135 C224 C235 N239 0.2095 2 180.0 C135 C224 C235 N239 -0.0550 3 0.0 C135 C224 C235 O236 0.0000 1 0.0 C135 C224 C267 O268 0.5000 1 0.0 C135 C224 C267 O268 0.2730 2 180.0 C135 C224 C267 O268 0.2250 3 0.0 C135 C224 C267 O269 0.2730 2 180.0 C135 C224 N238 C235 -0.3410 1 0.0 C135 C224 N238 C235 0.0650 2 180.0 C135 C224 N238 C235 0.1690 3 0.0 C135 C224 N238 H241 0.0000 1 0.0 C135 C235 N238 C223 1.1500 1 0.0 C135 C235 N238 C223 3.0445 2 180.0 C135 C235 N238 C224 1.1500 1 0.0 C135 C235 N238 C224 3.0445 2 180.0 C135 C235 N238 H241 2.4500 2 180.0 C135 C235 N239 C245 1.1500 1 0.0 C135 C235 N239 C245 3.0445 2 180.0 C135 C235 N239 C246 1.1500 1 0.0 C135 C235 N239 C246 3.0445 2 180.0 C135 C283 C271 O272 0.4100 2 180.0 C135 C283 N238 C235 -0.3410 1 0.0 C135 C283 N238 C235 0.0650 2 180.0 C135 C283 N238 C235 0.1690 3 0.0 C135 C283 N238 H241 0.0000 1 0.0 C135 C293 C235 N238 0.8895 1 0.0 C135 C293 C235 N238 0.2095 2 180.0 C135 C293 C235 N238 -0.0550 3 0.0 C135 C293 C235 N239 0.8895 1 0.0 C135 C293 C235 N239 0.2095 2 180.0 C135 C293 C235 N239 -0.0550 3 0.0 C135 C293 C235 O236 0.0000 1 0.0 C135 C293 N287 H290 0.1735 3 0.0 C136 C136 C136 C224 0.6500 1 0.0 C136 C136 C136 C224 -0.1000 2 180.0 C136 C136 C136 C224 0.1000 3 0.0 ! protonated Glu, adm jr. C267 C136 C136 C224 0.6500 1 0.0 C267 C136 C136 C224 -0.1000 2 180.0 C267 C136 C136 C224 0.1000 3 0.0 ! C136 C136 C136 C283 0.6500 1 0.0 C136 C136 C136 C283 -0.1000 2 180.0 C136 C136 C136 C283 0.1000 3 0.0 C136 C136 C136 C292 0.6500 1 0.0 C136 C136 C136 C292 -0.1000 2 180.0 C136 C136 C136 C292 0.1000 3 0.0 C136 C136 C136 C293 0.6500 1 0.0 C136 C136 C136 C293 -0.1000 2 180.0 C136 C136 C136 C293 0.1000 3 0.0 C136 C136 C136 H140 0.1500 3 0.0 ! protonated Glu, adm jr. C267 C136 C136 H140 0.1500 3 0.0 ! C136 C136 C224 C235 -1.1790 1 0.0 C136 C136 C224 C235 0.4555 2 180.0 C136 C136 C224 C235 0.0000 3 0.0 C136 C136 C224 H140 0.1500 3 0.0 C136 C136 C224 N238 0.4420 1 0.0 C136 C136 C224 N238 0.4485 2 180.0 C136 C136 C224 N238 0.4400 3 0.0 C136 C136 C235 N237 1.4220 1 0.0 C136 C136 C235 N237 -0.1805 2 180.0 C136 C136 C235 N237 -0.1625 3 0.0 C136 C136 C235 O236 0.2030 1 0.0 C136 C136 C235 O236 0.6520 2 180.0 C136 C136 C235 O236 0.0695 3 0.0 C136 C136 C245 H140 0.1500 3 0.0 C136 C136 C245 N239 0.4225 1 0.0 C136 C136 C245 N239 -0.4810 2 180.0 C136 C136 C245 N239 0.3565 3 0.0 C136 C136 C246 C235 -0.8755 1 0.0 C136 C136 C246 C235 0.8030 2 180.0 C136 C136 C246 C235 0.0000 3 0.0 C136 C136 C246 H140 0.1500 3 0.0 C136 C136 C246 N239 0.7860 1 0.0 C136 C136 C246 N239 0.0795 2 180.0 C136 C136 C246 N239 0.1000 3 0.0 C136 C136 C267 O268 0.5000 1 0.0 C136 C136 C267 O268 0.2730 2 180.0 C136 C136 C267 O268 0.2250 3 0.0 C136 C136 C267 O269 0.2730 2 180.0 C136 C136 C283 C271 -1.1790 1 0.0 C136 C136 C283 C271 0.4555 2 180.0 C136 C136 C283 C271 0.0000 3 0.0 C136 C136 C283 H140 0.1500 3 0.0 C136 C136 C283 N238 0.4420 1 0.0 C136 C136 C283 N238 0.4485 2 180.0 C136 C136 C283 N238 0.4400 3 0.0 C136 C136 C285 C271 -0.8755 1 0.0 C136 C136 C285 C271 0.8030 2 180.0 C136 C136 C285 C271 0.0000 3 0.0 C136 C136 C285 H140 0.1500 3 0.0 C136 C136 C285 N239 0.7860 1 0.0 C136 C136 C285 N239 0.0795 2 180.0 C136 C136 C285 N239 0.1000 3 0.0 C136 C136 C292 H140 0.1500 3 0.0 C136 C136 C292 N287 1.3660 1 0.0 C136 C136 C292 N287 -0.1145 2 180.0 C136 C136 C292 N287 0.2425 3 0.0 C136 C136 C293 C235 -1.1790 1 0.0 C136 C136 C293 C235 0.4555 2 180.0 C136 C136 C293 C235 0.0000 3 0.0 C136 C136 C293 H140 0.1500 3 0.0 C136 C136 C293 N287 0.4420 1 0.0 C136 C136 C293 N287 0.4485 2 180.0 C136 C136 C293 N287 0.4400 3 0.0 C136 C136 C295 C235 -0.8755 1 0.0 C136 C136 C295 C235 0.8030 2 180.0 C136 C136 C295 C235 0.0000 3 0.0 C136 C136 C295 H140 0.1500 3 0.0 C136 C136 C295 N309 1.3660 1 0.0 C136 C136 C295 N309 -0.1145 2 180.0 C136 C136 C295 N309 0.2425 3 0.0 C136 C136 C296 H140 0.1500 3 0.0 C136 C136 C296 N309 1.3660 1 0.0 C136 C136 C296 N309 -0.1145 2 180.0 C136 C136 C296 N309 0.2425 3 0.0 C136 C137 C135 H140 0.1500 3 0.0 C136 C137 C224 C235 -0.7110 1 0.0 C136 C137 C224 C235 0.5340 2 180.0 C136 C137 C224 C235 0.0000 3 0.0 C136 C137 C224 H140 0.1500 3 0.0 C136 C137 C224 N238 1.4970 1 0.0 C136 C137 C224 N238 0.1260 2 180.0 C136 C137 C224 N238 0.1500 3 0.0 C136 C137 C283 C271 -0.7110 1 0.0 C136 C137 C283 C271 0.5340 2 180.0 C136 C137 C283 C271 0.0000 3 0.0 C136 C137 C283 H140 0.1500 3 0.0 C136 C137 C283 N238 1.4970 1 0.0 C136 C137 C283 N238 0.1260 2 180.0 C136 C137 C283 N238 0.1500 3 0.0 C136 C137 C293 C235 -0.7110 1 0.0 C136 C137 C293 C235 0.5340 2 180.0 C136 C137 C293 C235 0.0000 3 0.0 C136 C137 C293 H140 0.1500 3 0.0 C136 C137 C293 N287 1.4970 1 0.0 C136 C137 C293 N287 0.1260 2 180.0 C136 C137 C293 N287 0.1500 3 0.0 C136 C210 S202 C209 0.4625 1 0.0 C136 C210 S202 C209 -0.2880 2 180.0 C136 C210 S202 C209 0.3385 3 0.0 C136 C224 C235 N238 0.8895 1 0.0 C136 C224 C235 N238 0.2095 2 180.0 C136 C224 C235 N238 -0.0550 3 0.0 C136 C224 C235 N239 0.8895 1 0.0 C136 C224 C235 N239 0.2095 2 180.0 C136 C224 C235 N239 -0.0550 3 0.0 C136 C224 C235 O236 0.0000 1 0.0 C136 C224 N238 C235 -0.3410 1 0.0 C136 C224 N238 C235 0.0650 2 180.0 C136 C224 N238 C235 0.1690 3 0.0 C136 C224 N238 H241 0.0000 1 0.0 C136 C235 N237 H240 2.4500 2 180.0 C136 C245 N239 C235 -0.3410 1 0.0 C136 C245 N239 C235 0.0650 2 180.0 C136 C245 N239 C235 0.1690 3 0.0 C136 C245 N239 C246 1.4295 1 0.0 C136 C245 N239 C246 1.0290 2 180.0 C136 C245 N239 C246 -5.6330 3 0.0 C136 C245 N239 C285 1.4295 1 0.0 C136 C245 N239 C285 1.0290 2 180.0 C136 C245 N239 C285 -5.6330 3 0.0 C136 C246 C235 N238 2.5145 1 0.0 C136 C246 C235 N238 0.3595 2 180.0 C136 C246 C235 N238 1.1200 3 0.0 C136 C246 C235 N239 2.5145 1 0.0 C136 C246 C235 N239 0.3595 2 180.0 C136 C246 C235 N239 1.1200 3 0.0 C136 C246 C235 O236 0.0000 1 0.0 C136 C246 N239 C235 -0.3410 1 0.0 C136 C246 N239 C235 0.0650 2 180.0 C136 C246 N239 C235 0.1690 3 0.0 C136 C246 N239 C245 2.3765 1 0.0 C136 C246 N239 C245 -0.3670 2 180.0 C136 C267 O268 H270 0.7500 1 0.0 C136 C267 O268 H270 2.7500 2 180.0 C136 C274 C271 O272 0.2730 2 180.0 C136 C283 C271 O272 0.4100 2 180.0 C136 C283 N238 C235 -0.3410 1 0.0 C136 C283 N238 C235 0.0650 2 180.0 C136 C283 N238 C235 0.1690 3 0.0 C136 C283 N238 H241 0.0000 1 0.0 C136 C285 C271 O272 0.4100 2 180.0 C136 C285 N239 C235 -0.3410 1 0.0 C136 C285 N239 C235 0.0650 2 180.0 C136 C285 N239 C235 0.1690 3 0.0 C136 C285 N239 C245 2.3765 1 0.0 C136 C285 N239 C245 -0.3670 2 180.0 C136 C292 N287 H290 0.1735 3 0.0 C136 C293 C235 N238 0.8895 1 0.0 C136 C293 C235 N238 0.2095 2 180.0 C136 C293 C235 N238 -0.0550 3 0.0 C136 C293 C235 N239 0.8895 1 0.0 C136 C293 C235 N239 0.2095 2 180.0 C136 C293 C235 N239 -0.0550 3 0.0 C136 C293 C235 O236 0.0000 1 0.0 C136 C293 N287 H290 0.1735 3 0.0 C136 C295 C235 N238 2.5145 1 0.0 C136 C295 C235 N238 0.3595 2 180.0 C136 C295 C235 N238 1.1200 3 0.0 C136 C295 C235 N239 2.5145 1 0.0 C136 C295 C235 N239 0.3595 2 180.0 C136 C295 C235 N239 1.1200 3 0.0 C136 C295 C235 O236 0.0000 1 0.0 C136 C295 N309 C296 0.71895 1 0.0 C136 C295 N309 C296 -0.0619 2 180.0 C136 C295 N309 C296 0.13195 3 0.0 C136 C295 N309 H310 0.1735 3 0.0 C136 C296 N309 C295 0.71895 1 0.0 C136 C296 N309 C295 -0.0619 2 180.0 C136 C296 N309 C295 0.13195 3 0.0 C136 C296 N309 H310 0.1735 3 0.0 C136 C308 C307 H140 0.1500 3 0.0 C136 C308 C307 N303 1.3660 1 0.0 C136 C308 C307 N303 -0.1145 2 180.0 C136 C308 C307 N303 0.2425 3 0.0 C137 C136 C135 H140 0.1500 3 0.0 C137 C136 C224 C235 -0.8755 1 0.0 C137 C136 C224 C235 0.8030 2 180.0 C137 C136 C224 C235 0.0000 3 0.0 C137 C136 C224 H140 0.1500 3 0.0 C137 C136 C224 N238 0.7860 1 0.0 C137 C136 C224 N238 0.0795 2 180.0 C137 C136 C224 N238 0.1000 3 0.0 C137 C136 C283 C271 -0.8755 1 0.0 C137 C136 C283 C271 0.8030 2 180.0 C137 C136 C283 C271 0.0000 3 0.0 C137 C136 C283 H140 0.1500 3 0.0 C137 C136 C283 N238 0.7860 1 0.0 C137 C136 C283 N238 0.0795 2 180.0 C137 C136 C283 N238 0.1000 3 0.0 C137 C136 C293 C235 -0.8755 1 0.0 C137 C136 C293 C235 0.8030 2 180.0 C137 C136 C293 C235 0.0000 3 0.0 C137 C136 C293 H140 0.1500 3 0.0 C137 C136 C293 N287 0.7860 1 0.0 C137 C136 C293 N287 0.0795 2 180.0 C137 C136 C293 N287 0.1000 3 0.0 C137 C224 C235 N238 0.8895 1 0.0 C137 C224 C235 N238 0.2095 2 180.0 C137 C224 C235 N238 -0.0550 3 0.0 C137 C224 C235 N239 0.8895 1 0.0 C137 C224 C235 N239 0.2095 2 180.0 C137 C224 C235 N239 -0.0550 3 0.0 C137 C224 C235 O236 0.0000 1 0.0 C137 C224 N238 C235 -0.3410 1 0.0 C137 C224 N238 C235 0.0650 2 180.0 C137 C224 N238 C235 0.1690 3 0.0 C137 C224 N238 H241 0.0000 1 0.0 C137 C283 C271 O272 0.4100 2 180.0 C137 C283 N238 C235 -0.3410 1 0.0 C137 C283 N238 C235 0.0650 2 180.0 C137 C283 N238 C235 0.1690 3 0.0 C137 C283 N238 H241 0.0000 1 0.0 C137 C293 C235 N238 0.8895 1 0.0 C137 C293 C235 N238 0.2095 2 180.0 C137 C293 C235 N238 -0.0550 3 0.0 C137 C293 C235 N239 0.8895 1 0.0 C137 C293 C235 N239 0.2095 2 180.0 C137 C293 C235 N239 -0.0550 3 0.0 C137 C293 C235 O236 0.0000 1 0.0 C137 C293 N287 H290 0.1735 3 0.0 C145 C145 C149 C224 0.0000 1 0.0 C145 C145 C149 C283 0.0000 1 0.0 C145 C145 C149 C293 0.0000 1 0.0 C145 C145 C149 H140 0.0000 1 0.0 C145 C149 C224 C235 -0.7030 1 0.0 C145 C149 C224 C235 0.8885 2 180.0 C145 C149 C224 C235 0.0000 3 0.0 C145 C149 C224 H140 0.2310 3 0.0 C145 C149 C224 N238 0.8560 1 0.0 C145 C149 C224 N238 0.3625 2 180.0 C145 C149 C224 N238 0.1830 3 0.0 C145 C149 C283 C271 -0.7030 1 0.0 C145 C149 C283 C271 0.8885 2 180.0 C145 C149 C283 C271 0.0000 3 0.0 C145 C149 C283 H140 0.2310 3 0.0 C145 C149 C283 N238 0.8560 1 0.0 C145 C149 C283 N238 0.3625 2 180.0 C145 C149 C283 N238 0.1830 3 0.0 C145 C149 C293 C235 -0.7030 1 0.0 C145 C149 C293 C235 0.8885 2 180.0 C145 C149 C293 C235 0.0000 3 0.0 C145 C149 C293 H140 0.2310 3 0.0 C145 C149 C293 N287 0.8560 1 0.0 C145 C149 C293 N287 0.3625 2 180.0 C145 C149 C293 N287 0.1830 3 0.0 C145 C166 C145 H146 3.6250 2 180.0 C145 C166 O167 H168 0.8410 2 180.0 C145 C501 C500 C514 1.6750 2 180.0 C145 C502 C501 C500 3.0000 2 180.0 C149 C224 C235 N238 0.8895 1 0.0 C149 C224 C235 N238 0.2095 2 180.0 C149 C224 C235 N238 -0.0550 3 0.0 C149 C224 C235 N239 0.8895 1 0.0 C149 C224 C235 N239 0.2095 2 180.0 C149 C224 C235 N239 -0.0550 3 0.0 C149 C224 C235 O236 0.0000 1 0.0 C149 C224 N238 C235 -0.3410 1 0.0 C149 C224 N238 C235 0.0650 2 180.0 C149 C224 N238 C235 0.1690 3 0.0 C149 C224 N238 H241 0.0000 1 0.0 C149 C283 C271 O272 0.4100 2 180.0 C149 C283 N238 C235 -0.3410 1 0.0 C149 C283 N238 C235 0.0650 2 180.0 C149 C283 N238 C235 0.1690 3 0.0 C149 C283 N238 H241 0.0000 1 0.0 C149 C293 C235 N238 0.8895 1 0.0 C149 C293 C235 N238 0.2095 2 180.0 C149 C293 C235 N238 -0.0550 3 0.0 C149 C293 C235 N239 0.8895 1 0.0 C149 C293 C235 N239 0.2095 2 180.0 C149 C293 C235 N239 -0.0550 3 0.0 C149 C293 C235 O236 0.0000 1 0.0 C149 C293 N287 H290 0.1735 3 0.0 C157 C224 C235 N238 0.8895 1 0.0 C157 C224 C235 N238 0.2095 2 180.0 C157 C224 C235 N238 -0.0550 3 0.0 C157 C224 C235 N239 0.8895 1 0.0 C157 C224 C235 N239 0.2095 2 180.0 C157 C224 C235 N239 -0.0550 3 0.0 C157 C224 C235 O236 0.0000 1 0.0 C157 C224 N238 C235 -0.3410 1 0.0 C157 C224 N238 C235 0.0650 2 180.0 C157 C224 N238 C235 0.1690 3 0.0 C157 C224 N238 H241 0.0000 1 0.0 C157 C283 C271 O272 0.4100 2 180.0 C157 C283 N238 C235 -0.3410 1 0.0 C157 C283 N238 C235 0.0650 2 180.0 C157 C283 N238 C235 0.1690 3 0.0 C157 C283 N238 H241 0.0000 1 0.0 C157 C293 C235 N238 0.8895 1 0.0 C157 C293 C235 N238 0.2095 2 180.0 C157 C293 C235 N238 -0.0550 3 0.0 ! repeated, adm jr. !C157 C293 C235 N238 0.8895 1 0.0 !C157 C293 C235 N238 0.2095 2 180.0 !C157 C293 C235 N238 -0.0550 3 0.0 ! C157 C293 C235 O236 0.0000 1 0.0 C157 C293 N287 H290 0.1735 3 0.0 C158 C224 C235 N238 0.8895 1 0.0 C158 C224 C235 N238 0.2095 2 180.0 C158 C224 C235 N238 -0.0550 3 0.0 C158 C224 C235 N239 0.8895 1 0.0 C158 C224 C235 N239 0.2095 2 180.0 C158 C224 C235 N239 -0.0550 3 0.0 C158 C224 C235 O236 0.0000 1 0.0 C158 C224 N238 C235 -0.3410 1 0.0 C158 C224 N238 C235 0.0650 2 180.0 C158 C224 N238 C235 0.1690 3 0.0 C158 C224 N238 H241 0.0000 1 0.0 C158 C283 C271 O272 0.4100 2 180.0 C158 C283 N238 C235 -0.3410 1 0.0 C158 C283 N238 C235 0.0650 2 180.0 C158 C283 N238 C235 0.1690 3 0.0 C158 C283 N238 H241 0.0000 1 0.0 C158 C293 C235 N238 0.8895 1 0.0 C158 C293 C235 N238 0.2095 2 180.0 C158 C293 C235 N238 -0.0550 3 0.0 C158 C293 C235 N239 0.8895 1 0.0 C158 C293 C235 N239 0.2095 2 180.0 C158 C293 C235 N239 -0.0550 3 0.0 C158 C293 C235 O236 0.0000 1 0.0 C158 C293 N287 H290 0.1735 3 0.0 C206 C224 C235 N238 0.8895 1 0.0 C206 C224 C235 N238 0.2095 2 180.0 C206 C224 C235 N238 -0.0550 3 0.0 C206 C224 C235 N239 0.8895 1 0.0 C206 C224 C235 N239 0.2095 2 180.0 C206 C224 C235 N239 -0.0550 3 0.0 C206 C224 C235 O236 0.0000 1 0.0 C206 C224 N238 C235 -0.3410 1 0.0 C206 C224 N238 C235 0.0650 2 180.0 C206 C224 N238 C235 0.1690 3 0.0 C206 C224 N238 H241 0.0000 1 0.0 C206 C283 C271 O272 0.4100 2 180.0 C206 C283 N238 C235 -0.3410 1 0.0 C206 C283 N238 C235 0.0650 2 180.0 C206 C283 N238 C235 0.1690 3 0.0 C206 C283 N238 H241 0.0000 1 0.0 C206 C293 C235 N238 0.8895 1 0.0 C206 C293 C235 N238 0.2095 2 180.0 C206 C293 C235 N238 -0.0550 3 0.0 C206 C293 C235 N239 0.8895 1 0.0 C206 C293 C235 N239 0.2095 2 180.0 C206 C293 C235 N239 -0.0550 3 0.0 C206 C293 C235 O236 0.0000 1 0.0 C206 C293 N287 H290 0.1735 3 0.0 C209 S202 C210 H140 0.3235 3 0.0 C210 C136 C224 C235 -0.4555 1 0.0 C210 C136 C224 C235 0.3495 2 180.0 C210 C136 C224 C235 0.0000 3 0.0 C210 C136 C224 H140 0.1500 3 0.0 C210 C136 C224 N238 0.1070 1 0.0 C210 C136 C224 N238 0.2705 2 180.0 C210 C136 C224 N238 0.1960 3 0.0 C210 C136 C283 C271 -0.4555 1 0.0 C210 C136 C283 C271 0.3495 2 180.0 C210 C136 C283 C271 0.0000 3 0.0 C210 C136 C283 H140 0.1500 3 0.0 C210 C136 C283 N238 0.1070 1 0.0 C210 C136 C283 N238 0.2705 2 180.0 C210 C136 C283 N238 0.1960 3 0.0 C210 C136 C293 C235 -0.4555 1 0.0 C210 C136 C293 C235 0.3495 2 180.0 C210 C136 C293 C235 0.0000 3 0.0 C210 C136 C293 H140 0.1500 3 0.0 C210 C136 C293 N287 0.1070 1 0.0 C210 C136 C293 N287 0.2705 2 180.0 C210 C136 C293 N287 0.1960 3 0.0 C210 S202 C209 H140 0.3235 3 0.0 C214 C224 C235 N238 0.8895 1 0.0 C214 C224 C235 N238 0.2095 2 180.0 C214 C224 C235 N238 -0.0550 3 0.0 C214 C224 C235 N239 0.8895 1 0.0 C214 C224 C235 N239 0.2095 2 180.0 C214 C224 C235 N239 -0.0550 3 0.0 C214 C224 C235 O236 0.0000 1 0.0 C214 C224 N238 C235 -0.3410 1 0.0 C214 C224 N238 C235 0.0650 2 180.0 C214 C224 N238 C235 0.1690 3 0.0 C214 C224 N238 H241 0.0000 1 0.0 C214 C283 C271 O272 0.4100 2 180.0 C214 C283 N238 C235 -0.3410 1 0.0 C214 C283 N238 C235 0.0650 2 180.0 C214 C283 N238 C235 0.1690 3 0.0 C214 C283 N238 H241 0.0000 1 0.0 C214 C293 C235 N238 0.8895 1 0.0 C214 C293 C235 N238 0.2095 2 180.0 C214 C293 C235 N238 -0.0550 3 0.0 C214 C293 C235 N239 0.8895 1 0.0 C214 C293 C235 N239 0.2095 2 180.0 C214 C293 C235 N239 -0.0550 3 0.0 C214 C293 C235 O236 0.0000 1 0.0 C214 C293 N287 H290 0.1735 3 0.0 C214 S203 S203 C214 -3.7070 2 180.0 C214 S203 S203 C214 0.8525 3 0.0 C223 C235 N238 C223 1.1500 1 0.0 C223 C235 N238 C223 3.0445 2 180.0 C223 C235 N238 C224 1.1500 1 0.0 C223 C235 N238 C224 3.0445 2 180.0 C223 C235 N238 C242 1.1500 1 0.0 C223 C235 N238 C242 3.0445 2 180.0 C223 C235 N238 C283 1.1500 1 0.0 C223 C235 N238 C283 3.0445 2 180.0 ! N-terminal Pro (Pres prop), adm jr. C295 C235 N238 C283 1.1500 1 0.0 C295 C235 N238 C283 3.0445 2 180.0 ! C223 C235 N238 C284 1.1500 1 0.0 C223 C235 N238 C284 3.0445 2 180.0 C223 C235 N238 H241 2.4500 2 180.0 C223 C235 N239 C245 1.1500 1 0.0 C223 C235 N239 C245 3.0445 2 180.0 C223 C235 N239 C246 1.1500 1 0.0 C223 C235 N239 C246 3.0445 2 180.0 C223 C235 N239 C285 1.1500 1 0.0 C223 C235 N239 C285 3.0445 2 180.0 C223 N238 C235 C224 1.1500 1 0.0 C223 N238 C235 C224 3.0445 2 180.0 C223 N238 C235 C246 1.1500 1 0.0 C223 N238 C235 C246 3.0445 2 180.0 C223 N238 C235 C292 1.1500 1 0.0 C223 N238 C235 C292 3.0445 2 180.0 C223 N238 C235 C293 1.1500 1 0.0 C223 N238 C235 C293 3.0445 2 180.0 C223 N238 C235 C295 1.1500 1 0.0 C223 N238 C235 C295 3.0445 2 180.0 C223 N238 C235 O236 3.0445 2 180.0 C224 C136 C136 C235 -0.6335 1 0.0 C224 C136 C136 C235 0.2395 2 180.0 C224 C136 C136 C235 -0.2430 3 0.0 C224 C136 C136 H140 0.1500 3 0.0 C224 C136 C137 H140 0.1500 3 0.0 C224 C136 C210 H140 0.1500 3 0.0 C224 C136 C210 S202 -0.7825 1 0.0 C224 C136 C210 S202 -0.0045 2 180.0 C224 C136 C210 S202 -0.2250 3 0.0 C224 C136 C235 N237 0.7470 1 0.0 C224 C136 C235 N237 -0.2555 2 180.0 C224 C136 C235 N237 0.0625 3 0.0 C224 C136 C235 O236 0.8280 1 0.0 C224 C136 C235 O236 0.6520 2 180.0 C224 C136 C235 O236 0.2195 3 0.0 C224 C136 C267 O268 0.5000 1 0.0 C224 C136 C267 O268 0.2730 2 180.0 C224 C136 C267 O268 0.2250 3 0.0 C224 C136 C267 O269 0.2730 2 180.0 C224 C136 C274 C271 -0.4425 1 0.0 C224 C136 C274 C271 0.5125 2 180.0 C224 C136 C274 C271 -0.6465 3 0.0 C224 C136 C274 H140 0.1500 3 0.0 C224 C136 C308 C307 0.6500 1 0.0 C224 C136 C308 C307 -0.1000 2 180.0 C224 C136 C308 C307 0.1000 3 0.0 C224 C136 C308 H140 0.1500 3 0.0 C224 C136 C500 C501 0.0000 1 0.0 C224 C136 C500 C514 -0.3570 1 0.0 C224 C137 C135 H140 0.1500 3 0.0 C224 C137 C136 H140 0.1500 3 0.0 C224 C157 O154 H155 -0.1780 1 0.0 C224 C157 O154 H155 -0.0870 2 180.0 C224 C157 O154 H155 0.2460 3 0.0 C224 C158 C135 H140 0.1500 3 0.0 C224 C158 O154 H155 -0.1780 1 0.0 C224 C158 O154 H155 -0.0870 2 180.0 C224 C158 O154 H155 0.2460 3 0.0 C224 C206 S200 H204 -0.3795 1 0.0 C224 C206 S200 H204 -0.1410 2 180.0 C224 C206 S200 H204 0.3400 3 0.0 C224 C214 S203 S203 0.9705 1 0.0 C224 C214 S203 S203 -0.4180 2 180.0 C224 C214 S203 S203 0.4675 3 0.0 C224 C235 N238 C224 1.1500 1 0.0 C224 C235 N238 C224 3.0445 2 180.0 C224 C235 N238 C242 1.1500 1 0.0 C224 C235 N238 C242 3.0445 2 180.0 C224 C235 N238 C283 1.1500 1 0.0 C224 C235 N238 C283 3.0445 2 180.0 C224 C235 N238 C284 1.1500 1 0.0 C224 C235 N238 C284 3.0445 2 180.0 C224 C235 N238 H241 2.4500 2 180.0 C224 C235 N239 C245 1.1500 1 0.0 C224 C235 N239 C245 3.0445 2 180.0 C224 C235 N239 C246 1.1500 1 0.0 C224 C235 N239 C246 3.0445 2 180.0 C224 C235 N239 C285 1.1500 1 0.0 C224 C235 N239 C285 3.0445 2 180.0 ! protonated C-terminal Gly, adm jr. C223 C267 O268 H270 0.7500 1 0.0 C223 C267 O268 H270 2.7500 2 180.0 ! C224 C267 O268 H270 0.7500 1 0.0 C224 C267 O268 H270 2.7500 2 180.0 C224 C274 C271 O272 1.2500 1 0.0 C224 C274 C271 O272 0.5000 2 180.0 C224 C274 C271 O272 0.6750 3 0.0 C224 C505 C507 C508 0.0000 1 0.0 C224 C505 C507 N511 -0.2800 1 0.0 C224 C505 C507 N511 -0.3700 2 180.0 C224 C505 C507 N511 0.1745 3 0.0 C224 C505 C508 C507 0.0000 1 0.0 C224 C505 C508 N503 -0.2800 1 0.0 C224 C505 C508 N503 -0.3700 2 180.0 C224 C505 C508 N503 0.1745 3 0.0 C224 C505 C510 C510 0.0000 1 0.0 C224 C505 C510 N512 -1.9950 1 0.0 C224 C505 C510 N512 0.8400 2 180.0 C224 C505 C510 N512 0.1450 3 0.0 C224 N238 C235 C246 1.1500 1 0.0 C224 N238 C235 C246 3.0445 2 180.0 C224 N238 C235 C292 1.1500 1 0.0 C224 N238 C235 C292 3.0445 2 180.0 C224 N238 C235 C293 1.1500 1 0.0 C224 N238 C235 C293 3.0445 2 180.0 C224 N238 C235 C295 1.1500 1 0.0 C224 N238 C235 C295 3.0445 2 180.0 C224 N238 C235 O236 3.0445 2 180.0 C235 C136 C136 C283 -0.6335 1 0.0 C235 C136 C136 C283 0.2395 2 180.0 C235 C136 C136 C283 -0.2430 3 0.0 C235 C136 C136 C293 -0.6335 1 0.0 C235 C136 C136 C293 0.2395 2 180.0 C235 C136 C136 C293 -0.2430 3 0.0 C235 C136 C136 H140 -0.0500 3 0.0 C235 C136 C224 C235 0.2990 1 0.0 C235 C136 C224 C235 0.7790 2 180.0 C235 C136 C224 C235 0.1275 3 0.0 C235 C136 C224 H140 0.1500 3 0.0 C235 C136 C224 N238 -2.7505 1 0.0 C235 C136 C224 N238 0.7635 2 180.0 C235 C136 C224 N238 0.0000 3 0.0 C235 C136 C283 C271 0.2990 1 0.0 C235 C136 C283 C271 0.7790 2 180.0 C235 C136 C283 C271 0.1275 3 0.0 C235 C136 C283 H140 0.1500 3 0.0 C235 C136 C283 N238 -2.7505 1 0.0 C235 C136 C283 N238 0.7635 2 180.0 C235 C136 C283 N238 0.0000 3 0.0 C235 C136 C293 C235 0.2990 1 0.0 C235 C136 C293 C235 0.7790 2 180.0 C235 C136 C293 C235 0.1275 3 0.0 C235 C136 C293 H140 0.1500 3 0.0 C235 C136 C293 N287 -2.7505 1 0.0 C235 C136 C293 N287 0.7635 2 180.0 C235 C136 C293 N287 0.0000 3 0.0 C235 C223 N238 C235 -1.2555 1 0.0 C235 C223 N238 C235 0.1050 2 180.0 C235 C223 N238 C235 -0.1000 3 0.0 C235 C223 N238 H241 0.0000 1 0.0 C235 C224 C135 H140 -0.0380 3 0.0 C235 C224 C136 C267 0.2990 1 0.0 C235 C224 C136 C267 0.7790 2 180.0 C235 C224 C136 C267 0.1275 3 0.0 C235 C224 C136 C274 -0.8820 1 0.0 C235 C224 C136 C274 0.3500 2 180.0 C235 C224 C136 C274 0.0000 3 0.0 C235 C224 C136 C308 -0.9855 1 0.0 C235 C224 C136 C308 0.3850 2 180.0 C235 C224 C136 C308 0.0000 3 0.0 C235 C224 C136 C500 -0.2530 1 0.0 C235 C224 C136 C500 0.4875 2 180.0 C235 C224 C136 C500 0.0000 3 0.0 C235 C224 C136 H140 -0.0380 3 0.0 C235 C224 C137 H140 -0.0380 3 0.0 C235 C224 C149 H140 -0.0380 3 0.0 C235 C224 C157 H140 -0.0380 3 0.0 C235 C224 C157 O154 -2.8965 1 0.0 C235 C224 C157 O154 0.2025 2 180.0 C235 C224 C157 O154 0.0000 3 0.0 C235 C224 C158 H140 -0.0380 3 0.0 C235 C224 C158 O154 -2.8965 1 0.0 C235 C224 C158 O154 0.2025 2 180.0 C235 C224 C158 O154 0.0000 3 0.0 C235 C224 C206 H140 -0.0380 3 0.0 C235 C224 C206 S200 -1.6615 1 0.0 C235 C224 C206 S200 0.2645 2 180.0 C235 C224 C206 S200 0.0000 3 0.0 C235 C224 C214 H140 -0.0380 3 0.0 C235 C224 C214 S203 -1.6615 1 0.0 C235 C224 C214 S203 0.2645 2 180.0 C235 C224 C214 S203 0.0000 3 0.0 C235 C224 C274 C271 0.7715 1 0.0 C235 C224 C274 C271 0.3480 2 180.0 C235 C224 C274 C271 0.0000 3 0.0 C235 C224 C274 H140 -0.0380 3 0.0 C235 C224 C505 C507 -0.6410 1 0.0 C235 C224 C505 C507 0.8225 2 180.0 C235 C224 C505 C507 -0.0085 3 0.0 C235 C224 C505 C508 -0.6410 1 0.0 C235 C224 C505 C508 0.8225 2 180.0 C235 C224 C505 C508 -0.0085 3 0.0 C235 C224 C505 C510 -0.8540 1 0.0 C235 C224 C505 C510 0.7580 2 180.0 C235 C224 C505 C510 -0.2510 3 0.0 C235 C224 C505 H140 -0.0380 3 0.0 C235 C224 N238 C235 -1.2555 1 0.0 C235 C224 N238 C235 0.1050 2 180.0 C235 C224 N238 C235 -0.1000 3 0.0 C235 C224 N238 H241 0.0000 1 0.0 ! protonated C-terminal Gly, adm jr. C235 N238 C223 C267 -1.2555 1 0.0 C235 N238 C223 C267 0.1050 2 180.0 C235 N238 C223 C267 -0.1000 3 0.0 ! C235 N238 C224 C267 -1.2555 1 0.0 C235 N238 C224 C267 0.1050 2 180.0 C235 N238 C224 C267 -0.1000 3 0.0 C235 C246 C136 H140 -0.0380 3 0.0 C235 C246 N239 C235 -1.2555 1 0.0 C235 C246 N239 C235 0.1050 2 180.0 C235 C246 N239 C235 -0.1000 3 0.0 C235 C246 N239 C245 -0.8685 1 0.0 C235 C246 N239 C245 0.6255 2 180.0 C235 C246 N239 C245 -1.7505 3 0.0 C235 C292 N287 H290 0.1735 3 0.0 C235 C293 C135 H140 -0.0380 3 0.0 C235 C293 C136 C274 -0.8820 1 0.0 C235 C293 C136 C274 0.3500 2 180.0 C235 C293 C136 C274 0.0000 3 0.0 C235 C293 C136 C308 -0.9855 1 0.0 C235 C293 C136 C308 0.3850 2 180.0 C235 C293 C136 C308 0.0000 3 0.0 C235 C293 C136 C500 -0.2530 1 0.0 C235 C293 C136 C500 0.4875 2 180.0 C235 C293 C136 C500 0.0000 3 0.0 C235 C293 C136 H140 -0.0380 3 0.0 C235 C293 C137 H140 -0.0380 3 0.0 C235 C293 C149 H140 -0.0380 3 0.0 C235 C293 C157 H140 -0.0380 3 0.0 C235 C293 C157 O154 -2.8965 1 0.0 C235 C293 C157 O154 0.2025 2 180.0 C235 C293 C157 O154 0.0000 3 0.0 C235 C293 C158 H140 -0.0380 3 0.0 C235 C293 C158 O154 -2.8965 1 0.0 C235 C293 C158 O154 0.2025 2 180.0 C235 C293 C158 O154 0.0000 3 0.0 C235 C293 C206 H140 -0.0380 3 0.0 C235 C293 C206 S200 -1.6615 1 0.0 C235 C293 C206 S200 0.2645 2 180.0 C235 C293 C206 S200 0.0000 3 0.0 C235 C293 C214 H140 -0.0380 3 0.0 C235 C293 C214 S203 -1.6615 1 0.0 C235 C293 C214 S203 0.2645 2 180.0 C235 C293 C214 S203 0.0000 3 0.0 C235 C293 C274 C271 0.7715 1 0.0 C235 C293 C274 C271 0.3480 2 180.0 C235 C293 C274 C271 0.0000 3 0.0 C235 C293 C274 H140 -0.0380 3 0.0 C235 C293 C505 C507 -0.6410 1 0.0 C235 C293 C505 C507 0.8225 2 180.0 C235 C293 C505 C507 -0.0085 3 0.0 C235 C293 C505 C508 -0.6410 1 0.0 C235 C293 C505 C508 0.8225 2 180.0 C235 C293 C505 C508 -0.0085 3 0.0 C235 C293 C505 C510 -0.8540 1 0.0 C235 C293 C505 C510 0.7580 2 180.0 C235 C293 C505 C510 -0.2510 3 0.0 C235 C293 C505 H140 -0.0380 3 0.0 C235 C293 N287 H290 0.1735 3 0.0 C235 C295 C136 H140 -0.0380 3 0.0 C235 C295 N309 C296 0.71895 1 0.0 C235 C295 N309 C296 -0.0619 2 180.0 C235 C295 N309 C296 0.13195 3 0.0 C235 C295 N309 H310 0.1735 3 0.0 C235 N238 C223 H140 0.0000 1 0.0 C235 N238 C224 C274 -0.3410 1 0.0 C235 N238 C224 C274 0.0650 2 180.0 C235 N238 C224 C274 0.1690 3 0.0 C235 N238 C224 C505 -0.3410 1 0.0 C235 N238 C224 C505 0.0650 2 180.0 C235 N238 C224 C505 0.1690 3 0.0 C235 N238 C224 H140 0.0000 1 0.0 C235 N238 C242 H140 0.0000 1 0.0 C235 N238 C283 C271 -1.2555 1 0.0 C235 N238 C283 C271 0.1050 2 180.0 C235 N238 C283 C271 -0.1000 3 0.0 C235 N238 C283 C274 -0.3410 1 0.0 C235 N238 C283 C274 0.0650 2 180.0 C235 N238 C283 C274 0.1690 3 0.0 C235 N238 C283 C505 -0.3410 1 0.0 C235 N238 C283 C505 0.0650 2 180.0 C235 N238 C283 C505 0.1690 3 0.0 C235 N238 C283 H140 0.0000 1 0.0 C235 N238 C284 C271 -1.2555 1 0.0 C235 N238 C284 C271 0.1050 2 180.0 C235 N238 C284 C271 -0.1000 3 0.0 C235 N238 C284 H140 0.0000 1 0.0 C235 N239 C245 H140 0.0000 1 0.0 C235 N239 C246 H140 0.0000 1 0.0 C235 N239 C285 C271 -1.2555 1 0.0 C235 N239 C285 C271 0.1050 2 180.0 C235 N239 C285 C271 -0.1000 3 0.0 C235 N239 C285 H140 0.0000 1 0.0 C242 N238 C235 C246 1.1500 1 0.0 C242 N238 C235 C246 3.0445 2 180.0 C242 N238 C235 O236 3.0445 2 180.0 C245 C136 C136 C246 0.6500 1 0.0 C245 C136 C136 C246 -0.1000 2 180.0 C245 C136 C136 C246 0.1000 3 0.0 C245 C136 C136 C285 0.6500 1 0.0 C245 C136 C136 C285 -0.1000 2 180.0 C245 C136 C136 C285 0.1000 3 0.0 C245 C136 C136 H140 0.1500 3 0.0 C245 N239 C235 C246 1.1500 1 0.0 C245 N239 C235 C246 3.0445 2 180.0 C245 N239 C235 C292 1.1500 1 0.0 C245 N239 C235 C292 3.0445 2 180.0 C245 N239 C235 C293 1.1500 1 0.0 C245 N239 C235 C293 3.0445 2 180.0 C245 N239 C235 C295 1.1500 1 0.0 C245 N239 C235 C295 3.0445 2 180.0 C245 N239 C235 O236 3.0445 2 180.0 C245 N239 C246 H140 0.0000 1 0.0 C245 N239 C285 C271 -0.8685 1 0.0 C245 N239 C285 C271 0.6255 2 180.0 C245 N239 C285 C271 -1.7505 3 0.0 C245 N239 C285 H140 0.0000 1 0.0 C246 C136 C136 H140 0.1500 3 0.0 C246 C235 N238 C283 1.1500 1 0.0 C246 C235 N238 C283 3.0445 2 180.0 C246 C235 N238 C284 1.1500 1 0.0 C246 C235 N238 C284 3.0445 2 180.0 C246 C235 N238 H241 2.4500 2 180.0 C246 C235 N239 C246 1.1500 1 0.0 C246 C235 N239 C246 3.0445 2 180.0 C246 C235 N239 C285 1.1500 1 0.0 C246 C235 N239 C285 3.0445 2 180.0 C246 N239 C235 C292 1.1500 1 0.0 C246 N239 C235 C292 3.0445 2 180.0 C246 N239 C235 C293 1.1500 1 0.0 C246 N239 C235 C293 3.0445 2 180.0 C246 N239 C235 C295 1.1500 1 0.0 C246 N239 C235 C295 3.0445 2 180.0 C246 N239 C235 O236 3.0445 2 180.0 C246 N239 C245 H140 0.0000 1 0.0 C267 C136 C224 H140 -0.0380 3 0.0 C267 C136 C224 N238 -2.7505 1 0.0 C267 C136 C224 N238 0.7635 2 180.0 C267 C136 C224 N238 0.0000 3 0.0 C267 C224 C135 H140 0.0370 3 0.0 ! protonated C-terminal Gly, adm jr. C267 C223 N238 H241 0.0000 1 0.0 ! C267 C224 N238 H241 0.0000 1 0.0 C271 C274 C136 C283 -0.4425 1 0.0 C271 C274 C136 C283 0.5125 2 180.0 C271 C274 C136 C283 -0.6465 3 0.0 C271 C274 C136 C293 -0.4425 1 0.0 C271 C274 C136 C293 0.5125 2 180.0 C271 C274 C136 C293 -0.6465 3 0.0 C271 C274 C136 H140 -0.1125 3 0.0 C271 C274 C224 H140 0.1500 3 0.0 C271 C274 C224 N238 -3.9450 1 0.0 C271 C274 C224 N238 0.3310 2 180.0 C271 C274 C224 N238 0.4985 3 0.0 C271 C274 C283 C271 0.7715 1 0.0 C271 C274 C283 C271 0.3480 2 180.0 C271 C274 C283 C271 0.0000 3 0.0 C271 C274 C283 H140 0.1500 3 0.0 C271 C274 C283 N238 -3.9450 1 0.0 C271 C274 C283 N238 0.3310 2 180.0 C271 C274 C283 N238 0.4985 3 0.0 C271 C274 C293 H140 0.1500 3 0.0 C271 C274 C293 N287 -3.9450 1 0.0 C271 C274 C293 N287 0.3310 2 180.0 C271 C274 C293 N287 0.4985 3 0.0 C271 C283 C135 H140 -0.0380 3 0.0 C271 C283 C136 C274 -0.8820 1 0.0 C271 C283 C136 C274 0.3500 2 180.0 C271 C283 C136 C274 0.0000 3 0.0 C271 C283 C136 C308 -0.9855 1 0.0 C271 C283 C136 C308 0.3850 2 180.0 C271 C283 C136 C308 0.0000 3 0.0 C271 C283 C136 C500 -0.2530 1 0.0 C271 C283 C136 C500 0.4875 2 180.0 C271 C283 C136 C500 0.0000 3 0.0 C271 C283 C136 H140 -0.0380 3 0.0 C271 C283 C137 H140 -0.0380 3 0.0 C271 C283 C149 H140 -0.0380 3 0.0 C271 C283 C157 H140 -0.0380 3 0.0 C271 C283 C157 O154 -2.8965 1 0.0 C271 C283 C157 O154 0.2025 2 180.0 C271 C283 C157 O154 0.0000 3 0.0 C271 C283 C158 H140 -0.0380 3 0.0 C271 C283 C158 O154 -2.8965 1 0.0 C271 C283 C158 O154 0.2025 2 180.0 C271 C283 C158 O154 0.0000 3 0.0 C271 C283 C206 H140 -0.0380 3 0.0 C271 C283 C206 S200 -1.6615 1 0.0 C271 C283 C206 S200 0.2645 2 180.0 C271 C283 C206 S200 0.0000 3 0.0 C271 C283 C214 H140 -0.0380 3 0.0 C271 C283 C214 S203 -1.6615 1 0.0 C271 C283 C214 S203 0.2645 2 180.0 C271 C283 C214 S203 0.0000 3 0.0 C271 C283 C274 H140 -0.0380 3 0.0 C271 C283 C505 C507 -0.6410 1 0.0 C271 C283 C505 C507 0.8225 2 180.0 C271 C283 C505 C507 -0.0085 3 0.0 C271 C283 C505 C508 -0.6410 1 0.0 C271 C283 C505 C508 0.8225 2 180.0 C271 C283 C505 C508 -0.0085 3 0.0 C271 C283 C505 C510 -0.8540 1 0.0 C271 C283 C505 C510 0.7580 2 180.0 C271 C283 C505 C510 -0.2510 3 0.0 C271 C283 C505 H140 -0.0380 3 0.0 C271 C283 N238 H241 0.0000 1 0.0 C271 C284 N238 H241 0.0000 1 0.0 C271 C285 C136 H140 -0.0380 3 0.0 C274 C136 C224 H140 0.1500 3 0.0 C274 C136 C224 N238 0.9935 1 0.0 C274 C136 C224 N238 0.2285 2 180.0 C274 C136 C224 N238 0.4100 3 0.0 C274 C136 C283 H140 0.1500 3 0.0 C274 C136 C283 N238 0.9935 1 0.0 C274 C136 C283 N238 0.2285 2 180.0 C274 C136 C283 N238 0.4100 3 0.0 C274 C136 C293 H140 0.1500 3 0.0 C274 C136 C293 N287 0.9935 1 0.0 C274 C136 C293 N287 0.2285 2 180.0 C274 C136 C293 N287 0.4100 3 0.0 C274 C224 C235 N238 0.8895 1 0.0 C274 C224 C235 N238 0.2095 2 180.0 C274 C224 C235 N238 -0.0550 3 0.0 C274 C224 C235 N239 0.8895 1 0.0 C274 C224 C235 N239 0.2095 2 180.0 C274 C224 C235 N239 -0.0550 3 0.0 C274 C224 C235 O236 0.0000 1 0.0 C274 C224 N238 H241 0.0000 1 0.0 C274 C283 C271 O272 0.4100 2 180.0 C274 C283 N238 H241 0.0000 1 0.0 C274 C293 C235 N238 0.8895 1 0.0 C274 C293 C235 N238 0.2095 2 180.0 C274 C293 C235 N238 -0.0550 3 0.0 C274 C293 C235 N239 0.8895 1 0.0 C274 C293 C235 N239 0.2095 2 180.0 C274 C293 C235 N239 -0.0550 3 0.0 C274 C293 C235 O236 0.0000 1 0.0 C274 C293 N287 H290 0.1735 3 0.0 C283 C136 C136 H140 0.1500 3 0.0 C283 C136 C137 H140 0.1500 3 0.0 C283 C136 C210 H140 0.1500 3 0.0 C283 C136 C210 S202 -0.7825 1 0.0 C283 C136 C210 S202 -0.0045 2 180.0 C283 C136 C210 S202 -0.2250 3 0.0 C283 C136 C235 N237 0.7470 1 0.0 C283 C136 C235 N237 -0.2555 2 180.0 C283 C136 C235 N237 0.0625 3 0.0 C283 C136 C235 O236 0.8280 1 0.0 C283 C136 C235 O236 0.6520 2 180.0 C283 C136 C235 O236 0.2195 3 0.0 C283 C136 C267 O268 0.5000 1 0.0 C283 C136 C267 O268 0.2730 2 180.0 C283 C136 C267 O268 0.2250 3 0.0 C283 C136 C267 O269 0.2730 2 180.0 C283 C136 C274 H140 0.1500 3 0.0 C283 C136 C308 C307 0.6500 1 0.0 C283 C136 C308 C307 -0.1000 2 180.0 C283 C136 C308 C307 0.1000 3 0.0 C283 C136 C308 H140 0.1500 3 0.0 C283 C136 C500 C501 0.0000 1 0.0 C283 C136 C500 C514 -0.3570 1 0.0 C283 C137 C135 H140 0.1500 3 0.0 C283 C137 C136 H140 0.1500 3 0.0 C283 C157 O154 H155 -0.1780 1 0.0 C283 C157 O154 H155 -0.0870 2 180.0 C283 C157 O154 H155 0.2460 3 0.0 C283 C158 C135 H140 0.1500 3 0.0 C283 C158 O154 H155 -0.1780 1 0.0 C283 C158 O154 H155 -0.0870 2 180.0 C283 C158 O154 H155 0.2460 3 0.0 C283 C206 S200 H204 -0.3795 1 0.0 C283 C206 S200 H204 -0.1410 2 180.0 C283 C206 S200 H204 0.3400 3 0.0 C283 C214 S203 S203 0.9705 1 0.0 C283 C214 S203 S203 -0.4180 2 180.0 C283 C214 S203 S203 0.4675 3 0.0 C283 C274 C271 O272 1.2500 1 0.0 C283 C274 C271 O272 0.5000 2 180.0 C283 C274 C271 O272 0.6750 3 0.0 C283 C505 C507 C508 0.0000 1 0.0 C283 C505 C507 N511 -0.2800 1 0.0 C283 C505 C507 N511 -0.3700 2 180.0 C283 C505 C507 N511 0.1745 3 0.0 C283 C505 C508 C507 0.0000 1 0.0 C283 C505 C508 N503 -0.2800 1 0.0 C283 C505 C508 N503 -0.3700 2 180.0 C283 C505 C508 N503 0.1745 3 0.0 C283 C505 C510 C510 0.0000 1 0.0 C283 C505 C510 N512 -1.9950 1 0.0 C283 C505 C510 N512 0.8400 2 180.0 C283 C505 C510 N512 0.1450 3 0.0 C283 N238 C235 O236 3.0445 2 180.0 C284 N238 C235 O236 3.0445 2 180.0 C285 C136 C136 H140 0.1500 3 0.0 C285 N239 C235 O236 3.0445 2 180.0 C285 N239 C245 H140 0.0000 1 0.0 C292 C136 C136 H140 0.1500 3 0.0 C292 C235 N238 H241 2.4500 2 180.0 C293 C136 C136 H140 0.1500 3 0.0 C293 C136 C137 H140 0.1500 3 0.0 C293 C136 C210 H140 0.1500 3 0.0 C293 C136 C210 S202 -0.7825 1 0.0 C293 C136 C210 S202 -0.0045 2 180.0 C293 C136 C210 S202 -0.2250 3 0.0 C293 C136 C235 N237 0.7470 1 0.0 C293 C136 C235 N237 -0.2555 2 180.0 C293 C136 C235 N237 0.0625 3 0.0 C293 C136 C235 O236 0.8280 1 0.0 C293 C136 C235 O236 0.6520 2 180.0 C293 C136 C235 O236 0.2195 3 0.0 C293 C136 C267 O268 0.5000 1 0.0 C293 C136 C267 O268 0.2730 2 180.0 C293 C136 C267 O268 0.2250 3 0.0 C293 C136 C267 O269 0.2730 2 180.0 C293 C136 C274 H140 0.1500 3 0.0 C293 C136 C308 C307 0.6500 1 0.0 C293 C136 C308 C307 -0.1000 2 180.0 C293 C136 C308 C307 0.1000 3 0.0 C293 C136 C308 H140 0.1500 3 0.0 C293 C136 C500 C501 0.0000 1 0.0 C293 C136 C500 C514 -0.3570 1 0.0 C293 C137 C135 H140 0.1500 3 0.0 C293 C137 C136 H140 0.1500 3 0.0 C293 C157 O154 H155 -0.1780 1 0.0 C293 C157 O154 H155 -0.0870 2 180.0 C293 C157 O154 H155 0.2460 3 0.0 C293 C158 C135 H140 0.1500 3 0.0 C293 C158 O154 H155 -0.1780 1 0.0 C293 C158 O154 H155 -0.0870 2 180.0 C293 C158 O154 H155 0.2460 3 0.0 C293 C206 S200 H204 -0.3795 1 0.0 C293 C206 S200 H204 -0.1410 2 180.0 C293 C206 S200 H204 0.3400 3 0.0 C293 C214 S203 S203 0.9705 1 0.0 C293 C214 S203 S203 -0.4180 2 180.0 C293 C214 S203 S203 0.4675 3 0.0 C293 C235 N238 H241 2.4500 2 180.0 C293 C274 C271 O272 1.2500 1 0.0 C293 C274 C271 O272 0.5000 2 180.0 C293 C274 C271 O272 0.6750 3 0.0 C293 C505 C507 C508 0.0000 1 0.0 C293 C505 C507 N511 -0.2800 1 0.0 C293 C505 C507 N511 -0.3700 2 180.0 C293 C505 C507 N511 0.1745 3 0.0 C293 C505 C508 C507 0.0000 1 0.0 C293 C505 C508 N503 -0.2800 1 0.0 C293 C505 C508 N503 -0.3700 2 180.0 C293 C505 C508 N503 0.1745 3 0.0 C293 C505 C510 C510 0.0000 1 0.0 C293 C505 C510 N512 -1.9950 1 0.0 C293 C505 C510 N512 0.8400 2 180.0 C293 C505 C510 N512 0.1450 3 0.0 C295 C136 C136 C296 0.6500 1 0.0 C295 C136 C136 C296 -0.1000 2 180.0 C295 C136 C136 C296 0.1000 3 0.0 C295 C136 C136 H140 0.1500 3 0.0 C295 C235 N238 H241 2.4500 2 180.0 C295 N309 C296 H140 0.15085 3 0.0 C296 C136 C136 H140 0.1500 3 0.0 C296 N309 C295 H140 0.15085 3 0.0 C302 N303 C307 C308 0.9145 1 0.0 C302 N303 C307 C308 0.1215 2 180.0 C302 N303 C307 C308 -0.2490 3 0.0 C302 N303 C307 H140 0.0885 3 0.0 C307 C308 C136 H140 0.1500 3 0.0 C307 N303 C302 N300 3.9680 2 180.0 C308 C136 C224 H140 0.1500 3 0.0 C308 C136 C224 N238 0.0515 1 0.0 C308 C136 C224 N238 0.3265 2 180.0 C308 C136 C224 N238 0.2815 3 0.0 C308 C136 C283 H140 0.1500 3 0.0 C308 C136 C283 N238 0.0515 1 0.0 C308 C136 C283 N238 0.3265 2 180.0 C308 C136 C283 N238 0.2815 3 0.0 C308 C136 C293 H140 0.1500 3 0.0 C308 C136 C293 N287 0.0515 1 0.0 C308 C136 C293 N287 0.3265 2 180.0 C308 C136 C293 N287 0.2815 3 0.0 C308 C307 N303 H304 -0.0950 1 0.0 C308 C307 N303 H304 -0.2085 2 180.0 C308 C307 N303 H304 0.2090 3 0.0 C500 C136 C224 H140 0.2310 3 0.0 C500 C136 C224 N238 -0.2940 1 0.0 C500 C136 C224 N238 0.5100 2 180.0 C500 C136 C224 N238 0.3325 3 0.0 C500 C136 C283 H140 0.2310 3 0.0 C500 C136 C283 N238 -0.2940 1 0.0 C500 C136 C283 N238 0.5100 2 180.0 C500 C136 C283 N238 0.3325 3 0.0 C500 C136 C293 H140 0.2310 3 0.0 C500 C136 C293 N287 -0.2940 1 0.0 C500 C136 C293 N287 0.5100 2 180.0 C500 C136 C293 N287 0.3325 3 0.0 C500 C501 C145 H146 3.5000 2 180.0 C501 C500 C136 H140 0.0000 1 0.0 C501 C502 C145 H146 3.6250 2 180.0 C502 C501 C145 H146 3.5000 2 180.0 C502 C501 C500 C514 1.6750 2 180.0 C502 N503 C514 H146 1.5000 2 180.0 C505 C224 C235 N238 0.8895 1 0.0 C505 C224 C235 N238 0.2095 2 180.0 C505 C224 C235 N238 -0.0550 3 0.0 C505 C224 C235 N239 0.8895 1 0.0 C505 C224 C235 N239 0.2095 2 180.0 C505 C224 C235 N239 -0.0550 3 0.0 C505 C224 C235 O236 0.0000 1 0.0 C505 C224 N238 H241 0.0000 1 0.0 C505 C283 C271 O272 0.4100 2 180.0 C505 C283 N238 H241 0.0000 1 0.0 C505 C293 C235 N238 0.8895 1 0.0 C505 C293 C235 N238 0.2095 2 180.0 C505 C293 C235 N238 -0.0550 3 0.0 C505 C293 C235 O236 0.0000 1 0.0 C505 C293 N287 H290 0.1735 3 0.0 C505 C508 C507 H146 5.3750 2 180.0 C505 C508 C507 N511 5.3750 2 180.0 C505 C508 N503 C506 1.4000 2 180.0 C505 C508 N503 H504 1.4000 2 180.0 C505 C510 N512 C509 1.4000 2 180.0 C505 C510 N512 H513 1.4000 2 180.0 C506 N503 C508 C507 1.4000 2 180.0 C506 N503 C508 H146 2.5000 2 180.0 C506 N511 C507 C508 2.4000 2 180.0 C506 N511 C507 H146 2.4000 2 180.0 C507 C505 C224 H140 0.2310 3 0.0 C507 C505 C224 N238 -0.2710 1 0.0 C507 C505 C224 N238 0.2175 2 180.0 C507 C505 C224 N238 0.0000 3 0.0 C507 C505 C283 H140 0.2310 3 0.0 C507 C505 C283 N238 -0.2710 1 0.0 C507 C505 C283 N238 0.2175 2 180.0 C507 C505 C283 N238 0.0000 3 0.0 C507 C505 C293 H140 0.2310 3 0.0 C507 C505 C293 N287 -0.2710 1 0.0 C507 C505 C293 N287 0.2175 2 180.0 C507 C505 C293 N287 0.0000 3 0.0 C507 C508 C505 H140 0.0000 1 0.0 C507 C508 N503 H504 1.4000 2 180.0 C507 N511 C506 H146 5.0000 2 180.0 C507 N511 C506 N503 5.0000 2 180.0 C508 C505 C224 H140 0.2310 3 0.0 C508 C505 C224 N238 -0.2710 1 0.0 C508 C505 C224 N238 0.2175 2 180.0 C508 C505 C224 N238 0.0000 3 0.0 C508 C505 C283 H140 0.2310 3 0.0 C508 C505 C283 N238 -0.2710 1 0.0 C508 C505 C283 N238 0.2175 2 180.0 C508 C505 C283 N238 0.0000 3 0.0 C508 C505 C293 H140 0.2310 3 0.0 C508 C505 C293 N287 -0.2710 1 0.0 C508 C505 C293 N287 0.2175 2 180.0 C508 C505 C293 N287 0.0000 3 0.0 C508 C507 C505 H140 0.0000 1 0.0 C508 N503 C506 H146 2.3250 2 180.0 C508 N503 C506 N511 2.3250 2 180.0 C509 N512 C510 C510 1.4000 2 180.0 C509 N512 C510 H146 2.5000 2 180.0 C510 C505 C224 H140 0.2310 3 0.0 C510 C505 C224 N238 -1.5190 1 0.0 C510 C505 C224 N238 0.2095 2 180.0 C510 C505 C224 N238 0.0000 3 0.0 C510 C505 C283 H140 0.2310 3 0.0 C510 C505 C283 N238 -1.5190 1 0.0 C510 C505 C283 N238 0.2095 2 180.0 C510 C505 C283 N238 0.0000 3 0.0 C510 C505 C293 H140 0.2310 3 0.0 C510 C505 C293 N287 -1.5190 1 0.0 C510 C505 C293 N287 0.2095 2 180.0 C510 C505 C293 N287 0.0000 3 0.0 C510 C510 C505 H140 0.0000 1 0.0 C510 C510 N512 H513 1.4000 2 180.0 C510 N512 C509 H146 2.3250 2 180.0 C510 N512 C509 N512 2.3250 2 180.0 C514 C500 C136 H140 -0.2400 3 0.0 H140 C135 C136 H140 0.1500 3 0.0 H140 C135 C137 H140 0.1500 3 0.0 H140 C135 C158 H140 0.1500 3 0.0 H140 C135 C158 O154 0.2340 3 0.0 H140 C135 C224 H140 0.1500 3 0.0 H140 C135 C224 N238 0.2320 3 0.0 H140 C135 C235 N238 0.0000 1 0.0 H140 C135 C235 N239 0.0000 1 0.0 H140 C135 C235 O236 0.0000 1 0.0 H140 C135 C283 H140 0.1500 3 0.0 H140 C135 C283 N238 0.2320 3 0.0 H140 C135 C293 H140 0.1500 3 0.0 H140 C135 C293 N287 0.2320 3 0.0 H140 C136 C136 H140 0.1500 3 0.0 H140 C136 C137 H140 0.1500 3 0.0 H140 C136 C210 H140 0.1500 3 0.0 H140 C136 C210 S202 0.2260 3 0.0 H140 C136 C224 H140 0.1500 3 0.0 H140 C136 C224 N238 0.2320 3 0.0 H140 C136 C235 N237 0.0000 1 0.0 H140 C136 C235 O236 0.0000 1 0.0 H140 C136 C245 H140 0.1500 3 0.0 H140 C136 C245 N239 0.2320 3 0.0 H140 C136 C246 H140 0.1500 3 0.0 H140 C136 C246 N239 0.2320 3 0.0 H140 C136 C267 O268 0.0000 1 0.0 H140 C136 C267 O269 0.0000 1 0.0 H140 C136 C274 H140 0.1500 3 0.0 H140 C136 C283 H140 0.1500 3 0.0 H140 C136 C283 N238 0.2320 3 0.0 H140 C136 C285 H140 0.1500 3 0.0 H140 C136 C285 N239 0.2320 3 0.0 H140 C136 C292 H140 0.1500 3 0.0 H140 C136 C292 N287 0.1920 3 0.0 H140 C136 C293 H140 0.1500 3 0.0 H140 C136 C293 N287 0.2320 3 0.0 H140 C136 C295 H140 0.1500 3 0.0 H140 C136 C295 N309 0.1920 3 0.0 H140 C136 C296 H140 0.1500 3 0.0 H140 C136 C296 N309 0.1920 3 0.0 H140 C136 C308 H140 0.1500 3 0.0 H140 C137 C224 H140 0.1500 3 0.0 H140 C137 C224 N238 0.2320 3 0.0 H140 C137 C283 H140 0.1500 3 0.0 H140 C137 C283 N238 0.2320 3 0.0 H140 C137 C293 H140 0.1500 3 0.0 H140 C137 C293 N287 0.2320 3 0.0 H140 C149 C224 H140 0.1500 3 0.0 H140 C149 C224 N238 0.2320 3 0.0 H140 C149 C283 H140 0.1500 3 0.0 H140 C149 C283 N238 0.2320 3 0.0 H140 C149 C293 H140 0.1500 3 0.0 H140 C149 C293 N287 0.2320 3 0.0 H140 C157 C224 H140 0.1500 3 0.0 H140 C157 C224 N238 0.2320 3 0.0 H140 C157 C283 H140 0.1500 3 0.0 H140 C157 C283 N238 0.2320 3 0.0 H140 C157 C293 H140 0.1500 3 0.0 H140 C157 C293 N287 0.2320 3 0.0 H140 C157 O154 H155 0.1762 3 0.0 H140 C158 C224 H140 0.1500 3 0.0 H140 C158 C224 N238 0.2320 3 0.0 H140 C158 C283 H140 0.1500 3 0.0 H140 C158 C283 N238 0.2320 3 0.0 H140 C158 C293 H140 0.1500 3 0.0 H140 C158 C293 N287 0.2320 3 0.0 H140 C158 O154 H155 0.1762 3 0.0 H140 C206 C224 H140 0.1500 3 0.0 H140 C206 C224 N238 0.2320 3 0.0 H140 C206 C283 H140 0.1500 3 0.0 H140 C206 C283 N238 0.2320 3 0.0 H140 C206 C293 H140 0.1500 3 0.0 H140 C206 C293 N287 0.2320 3 0.0 H140 C206 S200 H204 0.2400 3 0.0 H140 C214 C224 H140 0.1500 3 0.0 H140 C214 C224 N238 0.2320 3 0.0 H140 C214 C283 H140 0.1500 3 0.0 H140 C214 C283 N238 0.2320 3 0.0 H140 C214 C293 H140 0.1500 3 0.0 H140 C214 C293 N287 0.2320 3 0.0 H140 C214 S203 S203 0.2790 3 0.0 H140 C223 C235 N238 0.0000 1 0.0 H140 C223 C235 N239 0.0000 1 0.0 H140 C223 C235 O236 0.0000 1 0.0 H140 C223 N238 H241 0.0000 1 0.0 H140 C224 C157 O154 0.2340 3 0.0 H140 C224 C158 O154 0.2340 3 0.0 H140 C224 C206 S200 0.2260 3 0.0 H140 C224 C214 S203 0.2260 3 0.0 H140 C224 C235 N238 0.0000 1 0.0 H140 C224 C235 N239 0.0000 1 0.0 H140 C224 C235 O236 0.0000 1 0.0 ! protonated C-terminal Gly, adm jr. H140 C223 C267 O268 0.0000 1 0.0 H140 C223 C267 O269 0.0000 1 0.0 ! H140 C224 C267 O268 0.0000 1 0.0 H140 C224 C267 O269 0.0000 1 0.0 H140 C224 C274 H140 0.1500 3 0.0 H140 C224 C505 H140 0.1500 3 0.0 H140 C224 N238 H241 0.0000 1 0.0 H140 C242 N238 H241 0.0000 1 0.0 H140 C246 C235 N238 0.0000 1 0.0 H140 C246 C235 N239 0.0000 1 0.0 H140 C246 C235 O236 0.0000 1 0.0 H140 C274 C224 N238 0.2320 3 0.0 H140 C274 C271 O272 0.0000 1 0.0 H140 C274 C283 H140 0.1500 3 0.0 H140 C274 C283 N238 0.2320 3 0.0 H140 C274 C293 H140 0.1500 3 0.0 H140 C274 C293 N287 0.2320 3 0.0 H140 C283 C157 O154 0.2340 3 0.0 H140 C283 C158 O154 0.2340 3 0.0 H140 C283 C206 S200 0.2260 3 0.0 H140 C283 C214 S203 0.2260 3 0.0 H140 C283 C271 O272 0.0000 1 0.0 H140 C283 C505 H140 0.1500 3 0.0 H140 C283 N238 H241 0.0000 1 0.0 H140 C284 C271 O272 0.0000 1 0.0 H140 C284 N238 H241 0.0000 1 0.0 H140 C285 C271 O272 0.0000 1 0.0 H140 C292 C235 N238 0.0000 1 0.0 H140 C292 C235 O236 0.0000 1 0.0 H140 C292 N287 H290 0.1305 3 0.0 H140 C293 C157 O154 0.2340 3 0.0 H140 C293 C158 O154 0.2340 3 0.0 H140 C293 C206 S200 0.2260 3 0.0 H140 C293 C214 S203 0.2260 3 0.0 H140 C293 C235 N238 0.0000 1 0.0 H140 C293 C235 N239 0.0000 1 0.0 H140 C293 C235 O236 0.0000 1 0.0 H140 C293 C505 H140 0.1500 3 0.0 H140 C293 N287 H290 0.1305 3 0.0 H140 C295 C235 N238 0.0000 1 0.0 H140 C295 C235 N239 0.0000 1 0.0 H140 C295 C235 O236 0.0000 1 0.0 H140 C295 N309 H310 0.1305 3 0.0 H140 C296 N309 H310 0.1920 3 0.0 H140 C307 C308 H140 0.1500 3 0.0 H140 C307 N303 H304 0.0000 1 0.0 H140 C308 C307 N303 -0.2910 3 0.0 H140 C505 C224 N238 0.2320 3 0.0 H140 C505 C283 N238 0.2320 3 0.0 H140 C505 C293 N287 0.2320 3 0.0 H140 C505 C507 N511 0.2095 3 0.0 H140 C505 C508 N503 0.2095 3 0.0 H140 C505 C510 N512 0.2095 3 0.0 H146 C508 C507 N511 5.3750 2 180.0 H146 C508 N503 H504 2.5000 2 180.0 H146 C510 N512 H513 2.5000 2 180.0 H240 N237 C235 O236 2.4500 2 180.0 H241 N238 C235 O236 2.4500 2 180.0 H270 O268 C267 O269 2.7500 2 180.0 H301 N300 C302 N300 1.9500 2 180.0 H301 N300 C302 N303 1.9500 2 180.0 H304 N303 C302 N300 1.9500 2 180.0 H504 N503 C506 N511 2.3250 2 180.0 H513 N512 C509 N512 2.3250 2 180.0 N238 C223 C235 N238 0.9050 1 0.0 N238 C223 C235 N238 1.0775 2 180.0 N238 C223 C235 N238 -0.2350 3 0.0 N238 C223 C235 N239 0.9050 1 0.0 N238 C223 C235 N239 1.0775 2 180.0 N238 C223 C235 N239 -0.2350 3 0.0 N238 C223 C235 O236 0.0000 1 0.0 N238 C224 C157 O154 3.1290 1 0.0 N238 C224 C157 O154 -0.5185 2 180.0 N238 C224 C157 O154 0.6835 3 0.0 N238 C224 C158 O154 3.1290 1 0.0 N238 C224 C158 O154 -0.5185 2 180.0 N238 C224 C158 O154 0.6835 3 0.0 N238 C224 C206 S200 1.0275 1 0.0 N238 C224 C206 S200 0.2645 2 180.0 N238 C224 C206 S200 0.2720 3 0.0 N238 C224 C214 S203 1.0275 1 0.0 N238 C224 C214 S203 0.2645 2 180.0 N238 C224 C214 S203 0.2720 3 0.0 N238 C224 C235 N238 0.9050 1 0.0 N238 C224 C235 N238 1.0775 2 180.0 N238 C224 C235 N238 -0.2350 3 0.0 N238 C224 C235 N239 0.9050 1 0.0 N238 C224 C235 N239 1.0775 2 180.0 N238 C224 C235 N239 -0.2350 3 0.0 N238 C224 C235 O236 0.0000 1 0.0 ! protonated C-terminal Gly, adm jr. N238 C223 C267 O268 2.6300 1 0.0 N238 C223 C267 O268 0.4100 2 180.0 N238 C223 C267 O268 0.0000 3 0.0 ! N238 C224 C267 O268 2.6300 1 0.0 N238 C224 C267 O268 0.4100 2 180.0 N238 C224 C267 O268 0.0000 3 0.0 ! protonated C-terminal Gly, adm jr. N238 C223 C267 O269 0.0000 1 0.0 ! N238 C224 C267 O269 0.0000 1 0.0 N238 C235 C246 N239 -0.4700 1 0.0 N238 C235 C246 N239 1.3775 2 180.0 N238 C235 C246 N239 -1.3350 3 0.0 N238 C235 C292 N287 0.9050 1 0.0 N238 C235 C292 N287 1.0775 2 180.0 N238 C235 C292 N287 -0.2350 3 0.0 N238 C235 C293 N287 0.9050 1 0.0 N238 C235 C293 N287 1.0775 2 180.0 N238 C235 C293 N287 -0.2350 3 0.0 N238 C235 C295 N309 -0.4700 1 0.0 N238 C235 C295 N309 1.3775 2 180.0 N238 C235 C295 N309 -1.3350 3 0.0 N238 C283 C157 O154 3.1290 1 0.0 N238 C283 C157 O154 -0.5185 2 180.0 N238 C283 C157 O154 0.6835 3 0.0 N238 C283 C158 O154 3.1290 1 0.0 N238 C283 C158 O154 -0.5185 2 180.0 N238 C283 C158 O154 0.6835 3 0.0 N238 C283 C206 S200 1.0275 1 0.0 N238 C283 C206 S200 0.2645 2 180.0 N238 C283 C206 S200 0.2720 3 0.0 N238 C283 C214 S203 1.0275 1 0.0 N238 C283 C214 S203 0.2645 2 180.0 N238 C283 C214 S203 0.2720 3 0.0 N238 C283 C271 O272 0.4100 2 180.0 N238 C284 C271 O272 0.4100 2 180.0 N239 C235 C246 N239 -0.4700 1 0.0 N239 C235 C246 N239 1.3775 2 180.0 N239 C235 C246 N239 -1.3350 3 0.0 N239 C235 C293 N287 0.9050 1 0.0 N239 C235 C293 N287 1.0775 2 180.0 N239 C235 C293 N287 -0.2350 3 0.0 N239 C235 C295 N309 -0.4700 1 0.0 N239 C235 C295 N309 1.3775 2 180.0 N239 C235 C295 N309 -1.3350 3 0.0 N239 C246 C235 O236 0.0000 1 0.0 N239 C285 C271 O272 0.4100 2 180.0 N287 C292 C235 O236 0.0000 1 0.0 N287 C293 C157 O154 3.1290 1 0.0 N287 C293 C157 O154 -0.5185 2 180.0 N287 C293 C157 O154 0.6835 3 0.0 N287 C293 C158 O154 3.1290 1 0.0 N287 C293 C158 O154 -0.5185 2 180.0 N287 C293 C158 O154 0.6835 3 0.0 N287 C293 C206 S200 1.0275 1 0.0 N287 C293 C206 S200 0.2645 2 180.0 N287 C293 C206 S200 0.2720 3 0.0 N287 C293 C214 S203 1.0275 1 0.0 N287 C293 C214 S203 0.2645 2 180.0 N287 C293 C214 S203 0.2720 3 0.0 N287 C293 C235 O236 0.0000 1 0.0 N309 C295 C235 O236 0.0000 1 0.0 N503 C508 C507 N511 5.3750 2 180.0 C267 C136 C293 N287 -2.7505 1 0.0 C267 C136 C293 N287 0.7635 2 180.0 C267 C136 C293 N287 0.0000 3 0.0 C235 C293 C136 C267 0.2990 1 0.0 C235 C293 C136 C267 0.7790 2 180.0 C235 C293 C136 C267 0.1275 3 0.0 C267 C136 C283 N238 -2.7505 1 0.0 C267 C136 C283 N238 0.7635 2 180.0 C267 C136 C283 N238 0.0000 3 0.0 C267 C136 C283 C271 0.2990 1 0.0 C267 C136 C283 C271 0.7790 2 180.0 C267 C136 C283 C271 0.1275 3 0.0 IMPROPER C136 C500 C501 C514 1.1000 2 180.0 C136 C500 C514 C501 1.1000 2 180.0 C145 C502 C501 N503 1.1000 2 180.0 C145 C502 N503 C501 1.1000 2 180.0 C149 C145 C145 C145 1.1000 2 180.0 C245 N238 C235 C285 2.5000 2 180.0 C245 N238 C285 C235 2.5000 2 180.0 C245 N239 C235 C246 2.5000 2 180.0 C245 N239 C235 C285 2.5000 2 180.0 C245 N239 C246 C235 2.5000 2 180.0 C245 N239 C285 C235 2.5000 2 180.0 C502 C501 C145 C500 1.1000 2 180.0 C502 C501 C500 C145 1.1000 2 180.0 C505 C507 C508 N511 1.1000 2 180.0 C505 C507 N511 C508 1.1000 2 180.0 C505 C508 C507 N503 1.1000 2 180.0 C505 C508 N503 C507 1.1000 2 180.0 C505 C510 C510 N512 1.1000 2 180.0 C505 C510 N512 C510 1.1000 2 180.0 H146 C145 C145 C145 1.1000 2 180.0 H146 C145 C166 C145 1.1000 2 180.0 H146 C145 C145 C166 1.1000 2 180.0 H146 C145 C145 C501 1.1000 2 180.0 H146 C145 C501 C145 1.1000 2 180.0 H146 C145 C145 C502 1.1000 2 180.0 H146 C145 C502 C145 1.1000 2 180.0 H146 C506 N503 N511 1.1000 2 180.0 H146 C506 N511 N503 1.1000 2 180.0 H146 C507 C508 N511 1.1000 2 180.0 H146 C507 N511 C508 1.1000 2 180.0 H146 C508 C507 N503 1.1000 2 180.0 H146 C508 N503 C507 1.1000 2 180.0 H146 C509 N512 N512 1.1000 2 180.0 H146 C510 C510 N512 1.1000 2 180.0 H146 C510 N512 C510 1.1000 2 180.0 H146 C514 C500 N503 1.1000 2 180.0 H146 C514 N503 C500 1.1000 2 180.0 H240 N237 C235 H240 2.5000 2 180.0 H240 N237 H240 C235 2.5000 2 180.0 H241 N238 C223 C235 2.5000 2 180.0 H241 N238 C224 C235 2.5000 2 180.0 H241 N238 C235 C223 2.5000 2 180.0 H241 N238 C235 C224 2.5000 2 180.0 H241 N238 C235 C242 2.5000 2 180.0 H241 N238 C235 C283 2.5000 2 180.0 H241 N238 C235 C284 2.5000 2 180.0 H241 N238 C242 C235 2.5000 2 180.0 H241 N238 C283 C235 2.5000 2 180.0 H241 N238 C284 C235 2.5000 2 180.0 H301 N300 C302 H301 2.5000 2 180.0 H301 N300 H301 C302 2.5000 2 180.0 H304 N303 C302 C307 2.5000 2 180.0 H304 N303 C307 C302 2.5000 2 180.0 H504 N503 C502 C514 2.5000 2 180.0 H504 N503 C506 C508 2.5000 2 180.0 H504 N503 C508 C506 2.5000 2 180.0 H504 N503 C514 C502 2.5000 2 180.0 H513 N512 C509 C510 2.5000 2 180.0 H513 N512 C510 C509 2.5000 2 180.0 N300 C302 N300 N303 10.5000 2 180.0 N300 C302 N303 N300 10.5000 2 180.0 O167 C166 C145 C145 1.1000 2 180.0 O236 C235 C135 N239 10.5 2 180.0 O236 C235 C135 N238 10.5000 2 180.0 O236 C235 C136 N237 10.5000 2 180.0 O236 C235 C223 N238 10.5000 2 180.0 O236 C235 C223 N239 10.5000 2 180.0 O236 C235 C224 N238 10.5000 2 180.0 O236 C235 C224 N239 10.5000 2 180.0 O236 C235 C246 N238 10.5000 2 180.0 O236 C235 C246 N239 10.5000 2 180.0 O236 C235 C292 N238 10.5000 2 180.0 O236 C235 C293 N238 10.5000 2 180.0 O236 C235 C293 N239 10.5000 2 180.0 O236 C235 C295 N238 10.5000 2 180.0 O236 C235 C295 N239 10.5000 2 180.0 O236 C235 N237 C136 10.5000 2 180.0 O236 C235 N238 C135 10.5000 2 180.0 O236 C235 N238 C223 10.5000 2 180.0 O236 C235 N238 C224 10.5000 2 180.0 O236 C235 N238 C246 10.5000 2 180.0 O236 C235 N238 C292 10.5000 2 180.0 O236 C235 N238 C293 10.5000 2 180.0 O236 C235 N238 C295 10.5000 2 180.0 O236 C235 N239 C135 10.5000 2 180.0 O236 C235 N239 C223 10.5000 2 180.0 O236 C235 N239 C224 10.5000 2 180.0 O236 C235 N239 C246 10.5000 2 180.0 O236 C235 N239 C293 10.5000 2 180.0 O236 C235 N239 C295 10.5000 2 180.0 O269 C267 C136 O268 10.5000 2 180.0 O269 C267 O268 C136 10.5000 2 180.0 O269 C267 C224 O268 10.5000 2 180.0 O269 C267 O268 C224 10.5000 2 180.0 O272 C271 C274 O272 10.5000 2 180.0 O272 C271 C283 O272 10.5000 2 180.0 O272 C271 C284 O272 10.5000 2 180.0 O272 C271 C285 O272 10.5000 2 180.0 O272 C271 O272 C274 10.5000 2 180.0 O272 C271 O272 C283 10.5000 2 180.0 O272 C271 O272 C284 10.5000 2 180.0 O272 C271 O272 C285 10.5000 2 180.0 O268 C267 C136 O269 10.5 2 180.0 ! Neutral C termini, adm jr O268 C267 C223 O269 10.5 2 180.0 ! Gly O268 C267 C224 O269 10.5 2 180.0 ! NONBONDED nbxmod 5 atom cdiel switch vatom vdistance vswitch - cutnb 14.0 ctofnb 12.0 ctonnb 11.5 eps 1.0 e14fac 0.5 wmin 1.5 geom !assigns use of OPLS combining rules C135 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C136 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C137 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C145 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C149 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C157 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C158 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C166 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C206 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C209 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C210 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C214 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C223 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C224 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C235 0.00 -0.105000 2.1046163 0.00 -0.052500 2.1046163 C242 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C245 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C246 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C267 0.00 -0.105000 2.1046163 0.00 -0.052500 2.1046163 C271 0.00 -0.105000 2.1046163 0.00 -0.052500 2.1046163 C274 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C283 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C284 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C285 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C292 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C293 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C295 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C296 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C302 0.00 -0.050000 1.2627698 0.00 -0.025000 1.2627698 C307 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C308 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C500 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C501 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C502 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C505 0.00 -0.066000 1.9643086 0.00 -0.033000 1.9643086 C506 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C507 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C508 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C509 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C510 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 C514 0.00 -0.070000 1.9923701 0.00 -0.035000 1.9923701 H140 0.00 -0.030000 1.4030776 0.00 -0.015000 1.4030776 H146 0.00 -0.030000 1.3581791 0.00 -0.015000 1.3581791 H155 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H168 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H204 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H240 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H241 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H270 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H290 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H301 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H304 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H310 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H504 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 H513 0.00 0.000000 0.0000000 0.00 0.000000 0.0000000 N237 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N238 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N239 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N287 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N300 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N303 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N309 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N503 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N511 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 N512 0.00 -0.170000 1.8240008 0.00 -0.085000 1.8240008 O154 0.00 -0.170000 1.7510408 0.00 -0.085000 1.7510408 O167 0.00 -0.170000 1.7229792 0.00 -0.085000 1.7229792 O236 0.00 -0.210000 1.6612438 0.00 -0.105000 1.6612438 O268 0.00 -0.170000 1.6836931 0.00 -0.085000 1.6836931 O269 0.00 -0.210000 1.6612438 0.00 -0.105000 1.6612438 O272 0.00 -0.210000 1.6612438 0.00 -0.105000 1.6612438 S200 0.00 -0.425000 2.0204317 0.00 -0.212500 2.0204317 S202 0.00 -0.355000 2.0204317 0.00 -0.177500 2.0204317 S203 0.00 -0.355000 2.0204317 0.00 -0.177500 2.0204317 OT 0.00 -0.152100 1.768200 0.00 -0.152100 1.768200 HT 0.00 -0.046000 0.224500 0.00 -0.046000 0.22450 SOD 0.00 -0.000500 2.9969737 0.00 -0.000500 2.9969737 CLA 0.00 -0.710000 2.2561487 0.00 -0.710000 2.2561487 HBOND CUTHB 0.5 END