suppmat_2.doc 30KB Jun 05 2011 09:30:53 PM

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*>>>>>>>>>>> Residue Topology File for spin label <<<<<<<<<<<<<< *

22 1

MASS 13 H3S 1.00800 ! aromatic H, special for STRP MASS 45 C15 12.01100 ! pseudo-peptide carbon MASS 46 C1S 12.01100 ! pyrroline carbon MASS 47 C2S 12.01100 ! pyrroline carbon MASS 48 CL 12.01100 ! esther carbon

MASS 62 N14 14.00700 ! pseudo-peptide nitrogen MASS 63 N1S 14.00700 ! pyrroline nitrogen MASS 79 O16 15.99940 ! pseudo-peptide oxygen MASS 80 O1S 15.99940 ! nitroxyl oxygen MASS 93 OBL 15.99940 ! esther oxygen MASS 94 OSL 15.99940 ! carbonyl oxygen MASS 84 S1 32.06000 ! thiazolidine sulfur DEFA FIRS NTER LAST CTER

AUTO ANGLES DIHE DECL -CA

DECL -C DECL -O DECL +N DECL +HN DECL +CA

RESI SPN1 0.000 ! 3-carbamidopyrroline-1-oxyl ATOM N14 N14 -0.60

ATOM H14A HC 0.20 ! O1S ATOM H14B HC 0.20 ! |

ATOM C15 C15 0.55 ! H1SA N1S H4SA ATOM O16 O16 -0.55 ! \ / \ /

ATOM C1S C1S 0.20 ! H1SB-C1S C4S-H4SB ATOM H1SA HA 0.10 ! | |

ATOM H1SB HA 0.10 ! C2S---C3S ATOM C2S C2S 0.20 ! / \ ATOM C3S C2S 0.10 ! C15 H3S ATOM H3S HA 0.10 ! / \\

ATOM C4S C1S 0.20 ! N14 O16 ATOM H4SA HA 0.10 ! / \

ATOM H4SB HA 0.10 ! H14A H14B ATOM N1S N1S -0.50

ATOM O1S O1S -0.50

BOND n14 h14a n14 h14b n14 c15 c15 o16 c15 c2s BOND c2s c1s c2s c3s c1s h1sa c1s h1sb c1s n1s BOND n1s c4s n1s o1s c4s h4sa c4s h4sb c4s c3s BOND c3s h3s

IMPR o16 n14 c2s c15 IMPR c15 c1s c3s c2s IMPR n1s c1s c4s o1s IMPR c3s c2s c4s h3s

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RESI SPN2 0.000 ! 3-methylcarbamidopyrroline-1-oxyl ATOM C1 CT3 -.270000 !

ATOM H1A HA .090000 ATOM H1B HA .090000 ATOM H1C HA .090000

ATOM N14 N14 -.470000 ! O1S ATOM H14 H .310000 ! |

ATOM C15 C15 .550000 ! H1SA N1S H4SA ATOM O16 O16 -.550000 ! \ / \ /

ATOM C1S C1S -.110927 ! H1SB-C1S C4S-H4SB ATOM H1SA HA .159561 ! | |

ATOM H1SB HA .159561 ! C2S---C3S ATOM C2S C2S .733940 ! / \ ATOM C3S C2S -.375864 ! C15 H3S ATOM H3S HA .088370 ! / \\

ATOM C4S C1S .251819 ! N14 O16 ATOM H4SA HA .159561 ! / \

ATOM H4SB HA .159561 ! H14 C1-H1A ATOM N1S N1S -.914159 ! | \

ATOM O1S O1S -.151426 ! H1C H1B BOND c1 h1a c1 h1b c1 h1c c1 n14 BOND n14 h14 n14 c15 c15 o16 c15 c2s

BOND c2s c1s c2s c3s c1s h1sa c1s h1sb c1s n1s BOND n1s c4s n1s o1s c4s h4sa c4s h4sb c4s c3s BOND c3s h3s

IMPR o16 n14 c2s c15 IMPR n14 c1 c15 h14 IMPR c15 c1s c3s c2s IMPR n1s c1s c4s o1s IMPR c3s c2s c4s h3s

PATCH FIRST NONE LAST NONE RESI SPN3 0.000 !

2,2,5,5-tetramethyl-3-methylcarbamidopyrroline-1-oxyl ATOM C1 CT3 -0.27

ATOM H1A HA 0.09 ATOM H1B HA 0.09 ATOM H1C HA 0.09

ATOM N14 N14 -0.47 ! H5SB H5SB O1S H7SC H7SB ATOM H14 H 0.31 ! \ | | | /

ATOM C15 C15 0.55 ! H5SA-C5S N1S C7S-H7SA ATOM O16 O16 -0.55 ! \ / \ /

ATOM C1S C1S 0.21 !H6SA-C6S-C1S C4S-C8S-H8SA ATOM C2S C2S 0.73 ! / | | | | \

ATOM C3S C2S -0.375 !H6SBH6SC C2S---C3S H8SCH8SB ATOM H3S HA 0.09 ! / \

ATOM C4S C1S 0.57 ! C15 H3S ATOM C5S CT3 -0.27 ! / \\

ATOM H5SA HA 0.09 ! N14 O16 ATOM H5SB HA 0.09 ! / \

ATOM H5SC HA 0.09 ! H14 C1-H1A ATOM C6S CT3 -0.27 ! / \

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ATOM H6SC HA 0.09 ATOM C7S CT3 -0.27 ATOM H7SA HA 0.09 ATOM H7SB HA 0.09 ATOM H7SC HA 0.09 ATOM C8S CT3 -0.27 ATOM H8SA HA 0.09 ATOM H8SB HA 0.09 ATOM H8SC HA 0.09 ATOM N1S N1S -0.915 ATOM O1S O1S -0.15

BOND c1 h1a c1 h1b c1 h1c

BOND n14 c1 n14 h14 n14 c15 c15 o16 c15 c2s BOND c2s c1s c2s c3s c1s c5s c1s c6s c1s n1s BOND n1s c4s n1s o1s c4s c7s c4s c8s c4s c3s BOND c3s h3s c5s h5sa c5s h5sb c5s h5sc BOND c6s h6sa c6s h6sb c6s h6sc

BOND c7s h7sa c7s h7sb c7s h7sc BOND c8s h8sa c8s h8sb c8s h8sc IMPR o16 n14 c2s c15

IMPR c15 c1s c3s c2s IMPR n1s c1s c4s o1s IMPR c3s c2s c4s h3s

PATCH FIRST NONE LAST NONE

RESI SPIN 0.000 ! 2,2,5,5-tetramethyl-3-carbamidopyrroline-1-oxyl ATOM N14 N14 -0.56

ATOM H14A HC 0.20 ! H5SB H5SB O1S H7SC H7SB ATOM H14B HC 0.20 ! \ | | | /

ATOM C15 C15 0.55 ! H5SA-C5S N1S C7S-H7SA ATOM O16 O16 -0.55 ! \ / \ /

ATOM C1S C1S 0.21 !H6SA-C6S-C1S C4S-C8S-H8SA ATOM C2S C2S 0.73 ! / | | | | \

ATOM C3S C2S -0.375 !H6SBH6SC C2S---C3S H8SCH8SB ATOM H3S HA 0.09 ! / \

ATOM C4S C1S 0.57 ! C15 H3S ATOM C5S CT3 -0.27 ! / \\

ATOM H5SA HA 0.09 ! N14 O16 ATOM H5SB HA 0.09 ! / \

ATOM H5SC HA 0.09 ! H14A H14B ATOM C6S CT3 -0.27

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BOND n14 h14a n14 h14b n14 c15 c15 o16 c15 c2s BOND c2s c1s c2s c3s c1s c5s c1s c6s c1s n1s BOND n1s c4s n1s o1s c4s c7s c4s c8s c4s c3s BOND c3s h3s c5s h5sa c5s h5sb c5s h5sc BOND c6s h6sa c6s h6sb c6s h6sc

BOND c7s h7sa c7s h7sb c7s h7sc BOND c8s h8sa c8s h8sb c8s h8sc IMPR o16 n14 c2s c15

IMPR c15 c1s c3s c2s IMPR n1s c1s c4s o1s IMPR c3s c2s c4s h3s

PATCH FIRST NONE LAST NONE RESI STRP 0.000 ! methyl

N-(2,2,5,5-tetramethyl-1-oxypyrrolinyl-3-carbonyl)-L-tryptophanate GROUP

ATOM C1S C1S 0.21 ATOM C2S C2S 0.57 ATOM C3S C2S -0.375 ATOM H3S H3S 0.09 ATOM C4S C1S 0.57 ATOM N1S N1S -0.915 ATOM O1S O1S -0.15 GROUP

ATOM C5S CT3 -0.27 ATOM H5SA HA 0.09 ATOM H5SB HA 0.09 ATOM H5SC HA 0.09 GROUP

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GROUP

ATOM C CL 0.63 ATOM O OBL -0.52 ATOM OC OSL -0.34 ATOM CL CT3 -0.14

ATOM HL1 HA 0.09 ! O16 HN HA O ATOM HL2 HA 0.09 ! | | | || /HL1

ATOM HL3 HA 0.09 ! H7SA H3S C15-N---CA-C--OC-CL-HL2 ATOM N NH1 -0.47 ! | | / | \HL3

ATOM HN H 0.31 ! H7SB-C7S C3S-C2S HB2-CB-HB1 ATOM CA CT1 0.17 ! / \ / | | /HE3

ATOM HA HB 0.09 ! H7SC C4S C1S-C5S-H5A CG CE3 GROUP ! / \ / | H5C\H5B / \ / \

ATOM CB CT2 -0.18 ! H8SA-C8S N1S C6S-H6C HD1-CD1 CD2 CZ3-HZ3 ATOM HB1 HA 0.09 ! / | | H6A\H6B | | |

ATOM HB2 HA 0.09 ! H8SB H8SC O1S NE1--CE2 CH2-HH2 GROUP ! | \ /

ATOM CG CY -0.03 ! HE1 CZ2 ATOM CD2 CPT -0.02 ! | ATOM CD1 CA 0.035 ! HZ2 ATOM HD1 HP 0.115 !

ATOM NE1 NY -0.61 ! ATOM HE1 H 0.38 ATOM CE2 CPT 0.13 GROUP

ATOM CE3 CA -0.115 ATOM HE3 HP 0.115 GROUP

ATOM CZ2 CA -0.115 ATOM HZ2 HP 0.115 GROUP

ATOM CZ3 CA -0.115 ATOM HZ3 HP 0.115 GROUP

ATOM CH2 CA -0.115 ATOM HH2 HP 0.115

BOND n hn n c15 c15 o16 c15 c2s

BOND c2s c1s c2s c3s c1s c5s c1s c6s c1s n1s BOND n1s c4s n1s o1s c4s c7s c4s c8s c4s c3s BOND c3s h3s c5s h5sa c5s h5sb c5s h5sc BOND c6s h6sa c6s h6sb c6s h6sc

BOND c7s h7sa c7s h7sb c7s h7sc BOND c8s h8sa c8s h8sb c8s h8sc

BOND CB CA CG CB CD1 CG CD2 CG NE1 CD1 BOND CE2 CD2 CZ2 CE2 CZ3 CE3 CH2 CZ2

BOND N CA O C C CA C OC BOND OC CL CL HL1 CL HL2 CL HL3

BOND CZ3 CH2 CD2 CE3 NE1 CE2 CA HA CB HB1 BOND CB HB2 CD1 HD1 NE1 HE1 CE3 HE3 CZ2 HZ2 BOND CZ3 HZ3 CH2 HH2

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DONOR HN N DONOR HE1 NE1 ACCEPTOR O C ACCEPTOR O16 C15

PATCH FIRST NONE LAST NONE RESI MEOH 0.00 ! methanol, adm jr.

GROUP ! order of atoms to match that used in ab initio ATOM CB CT3 -0.04 ! H11

ATOM OG OH1 -0.66 ! \

ATOM HG1 H 0.43 ! H12--C1--O1 ATOM HB1 HA 0.09 ! / \ ATOM HB2 HA 0.09 ! H13 HO1 ATOM HB3 HA 0.09 !

BOND CB OG OG HG1

BOND CB HB1 CB HB2 CB HB3 DONO HG1 OG

ACCE OG ! only for analysis