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par_opls_aam.inp.txt
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par_opls_aam.inp.txt
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* 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)
read para card
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
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