USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 80 hydrogens (14 hets) HEADER HORMONE/GROWTH FACTOR 12-NOV-98 1B0Q TITLE DITHIOL ALPHA MELANOTROPIN PEPTIDE CYCLIZED VIA RHENIUM TITLE 2 METAL COORDINATION COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (CYCLIC ALPHA MELANOCYTE STIMULATING COMPND 3 HORMONE); COMPND 4 CHAIN: A; COMPND 5 SYNONYM: MSH; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: COMPOUND CYCLIZED THROUGH RHENIUM METAL COMPND 8 COODINATION SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS ALPHA MELANOCYTE STIMULATING HORMONE, RHENIUM TECHNETIUM, KEYWDS 2 PEPTIDE, HORMONE/GROWTH FACTOR COMPLEX EXPDTA SOLUTION NMR AUTHOR M.F.GIBLIN,N.WANG,T.J.HOFFMAN,S.S.JURISSON,T.P.QUINN REVDAT 4 24-FEB-09 1B0Q 1 VERSN REVDAT 3 26-SEP-01 1B0Q 3 ATOM REVDAT 2 29-DEC-99 1B0Q 4 HEADER COMPND REMARK JRNL REVDAT 2 2 4 ATOM SOURCE SEQRES REVDAT 1 18-NOV-98 1B0Q 0 JRNL AUTH M.F.GIBLIN,N.WANG,T.J.HOFFMAN,S.S.JURISSON, JRNL AUTH 2 T.P.QUINN JRNL TITL DESIGN AND CHARACTERIZATION OF ALPHA-MELANOTROPIN JRNL TITL 2 PEPTIDE ANALOGS CYCLIZED THROUGH RHENIUM AND JRNL TITL 3 TECHNETIUM METAL COORDINATION. JRNL REF PROC.NATL.ACAD.SCI.USA V. 95 12814 1998 JRNL REFN ISSN 0027-8424 JRNL PMID 9788997 JRNL DOI 10.1073/PNAS.95.22.12814 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SYBYL REMARK 3 AUTHORS : TRIPOS, INC. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: MODELING DETAILS CAN BE FOUND IN THE REMARK 3 JNRL CITATION ABOVE REMARK 4 REMARK 4 1B0Q COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUN-99. REMARK 100 THE RCSB ID CODE IS RCSB008004. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 5.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : BRUKER UXNMR UXNMR, SYBYL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MINIMIZED AVERAGE STRUCTURE REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLU A 2 90.75 -172.60 REMARK 500 TRP A 6 -34.02 -140.43 REMARK 500 LYS A 8 139.06 -170.41 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 RE A 182 RE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 TRP A 6 N REMARK 620 2 CYS A 7 N 87.0 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE RE A 182 DBREF 1B0Q A 1A 11 PDB 1B0Q 1B0Q 1 11 SEQRES 1 A 12 ACE CYS GLU HIS DPN ARG TRP CYS LYS PRO VAL NH2 HET ACE A 1A 6 HET DPN A 4 20 HET NH2 A 11 3 HET RE A 182 1 HETNAM ACE ACETYL GROUP HETNAM DPN D-PHENYLALANINE HETNAM NH2 AMINO GROUP HETNAM RE RHENIUM FORMUL 1 ACE C2 H4 O FORMUL 1 DPN C9 H11 N O2 FORMUL 1 NH2 H2 N FORMUL 2 RE RE LINK C ACE A 1A N CYS A 1 1555 1555 1.34 LINK C VAL A 10 N NH2 A 11 1555 1555 1.34 LINK C HIS A 3 N DPN A 4 1555 1555 1.34 LINK C DPN A 4 N ARG A 5 1555 1555 1.34 LINK N TRP A 6 RE RE A 182 1555 1555 2.05 LINK N CYS A 7 RE RE A 182 1555 1555 1.99 SITE *** AC1 4 CYS A 1 ARG A 5 TRP A 6 CYS A 7 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 6 TRP H : A 6 TRP N : A 182 RERE :(H bumps) USER MOD NoAdj-H: A 7 CYS H : A 7 CYS N : A 182 RERE :(H bumps) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1A 3.366 2.171 4.159 1.00 0.00 C HETATM 2 O ACE A 1A 3.294 3.305 3.693 1.00 0.00 O HETATM 3 CH3 ACE A 1A 2.285 1.663 5.107 1.00 0.00 C HETATM 0 H1 ACE A 1A 1.813 0.778 4.680 1.00 0.00 H new HETATM 0 H2 ACE A 1A 2.734 1.407 6.067 1.00 0.00 H new HETATM 0 H3 ACE A 1A 1.535 2.440 5.253 1.00 0.00 H new ATOM 7 N CYS A 1 4.361 1.316 3.887 1.00 0.00 N ATOM 8 CA CYS A 1 5.487 1.565 2.992 1.00 0.00 C ATOM 9 C CYS A 1 6.393 2.688 3.506 1.00 0.00 C ATOM 10 O CYS A 1 7.427 2.429 4.119 1.00 0.00 O ATOM 11 CB CYS A 1 5.042 1.700 1.522 1.00 0.00 C ATOM 12 SG CYS A 1 4.015 0.282 1.044 1.00 0.00 S ATOM 0 H CYS A 1 4.400 0.388 4.308 1.00 0.00 H new ATOM 0 HA CYS A 1 6.124 0.681 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.482 2.625 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.916 1.760 0.874 1.00 0.00 H new ATOM 17 N GLU A 2 5.980 3.927 3.249 1.00 0.00 N ATOM 18 CA GLU A 2 6.612 5.166 3.679 1.00 0.00 C ATOM 19 C GLU A 2 5.691 6.333 3.311 1.00 0.00 C ATOM 20 O GLU A 2 5.778 6.869 2.208 1.00 0.00 O ATOM 21 CB GLU A 2 8.031 5.316 3.094 1.00 0.00 C ATOM 22 CG GLU A 2 8.163 4.964 1.604 1.00 0.00 C ATOM 23 CD GLU A 2 9.593 5.192 1.120 1.00 0.00 C ATOM 24 OE1 GLU A 2 10.386 4.229 1.213 1.00 0.00 O ATOM 25 OE2 GLU A 2 9.869 6.325 0.671 1.00 0.00 O ATOM 0 H GLU A 2 5.139 4.100 2.698 1.00 0.00 H new ATOM 0 HA GLU A 2 6.748 5.156 4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.360 6.345 3.239 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.711 4.681 3.663 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.882 3.923 1.445 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.474 5.573 1.019 1.00 0.00 H new ATOM 32 N HIS A 3 4.795 6.712 4.235 1.00 0.00 N ATOM 33 CA HIS A 3 3.780 7.742 4.030 1.00 0.00 C ATOM 34 C HIS A 3 2.907 7.397 2.818 1.00 0.00 C ATOM 35 O HIS A 3 2.948 8.092 1.803 1.00 0.00 O ATOM 36 CB HIS A 3 4.427 9.132 3.923 1.00 0.00 C ATOM 37 CG HIS A 3 5.280 9.479 5.116 1.00 0.00 C ATOM 38 ND1 HIS A 3 6.627 9.227 5.248 1.00 0.00 N ATOM 39 CD2 HIS A 3 4.848 10.050 6.283 1.00 0.00 C ATOM 40 CE1 HIS A 3 6.996 9.649 6.470 1.00 0.00 C ATOM 41 NE2 HIS A 3 5.948 10.158 7.139 1.00 0.00 N ATOM 0 H HIS A 3 4.760 6.297 5.166 1.00 0.00 H new ATOM 0 HA HIS A 3 3.121 7.773 4.898 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.039 9.173 3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.645 9.883 3.812 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.838 10.361 6.503 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.001 9.587 6.862 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.954 10.546 8.082 1.00 0.00 H new HETATM 49 N DPN A 4 2.135 6.306 2.924 1.00 0.00 N HETATM 50 CA DPN A 4 1.320 5.767 1.843 1.00 0.00 C HETATM 51 C DPN A 4 0.892 4.343 2.203 1.00 0.00 C HETATM 52 O DPN A 4 0.581 4.068 3.361 1.00 0.00 O HETATM 53 CB DPN A 4 0.098 6.663 1.585 1.00 0.00 C HETATM 54 CG DPN A 4 -0.868 6.135 0.538 1.00 0.00 C HETATM 55 CD1 DPN A 4 -0.400 5.784 -0.744 1.00 0.00 C HETATM 56 CD2 DPN A 4 -2.232 5.972 0.848 1.00 0.00 C HETATM 57 CE1 DPN A 4 -1.279 5.228 -1.689 1.00 0.00 C HETATM 58 CE2 DPN A 4 -3.113 5.430 -0.103 1.00 0.00 C HETATM 59 CZ DPN A 4 -2.635 5.047 -1.368 1.00 0.00 C HETATM 0 HZ DPN A 4 -3.315 4.610 -2.099 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.168 5.306 0.141 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -0.909 4.937 -2.672 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -2.605 6.267 1.829 1.00 0.00 H new HETATM 0 HD1 DPN A 4 0.647 5.944 -1.003 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -0.442 6.797 2.523 1.00 0.00 H new HETATM 0 HB2 DPN A 4 0.446 7.648 1.274 1.00 0.00 H new HETATM 0 HA DPN A 4 1.905 5.742 0.924 1.00 0.00 H new HETATM 0 H DPN A 4 2.329 5.738 3.748 1.00 0.00 H new ATOM 69 N ARG A 5 0.888 3.454 1.201 1.00 0.00 N ATOM 70 CA ARG A 5 0.588 2.029 1.304 1.00 0.00 C ATOM 71 C ARG A 5 0.476 1.432 -0.102 1.00 0.00 C ATOM 72 O ARG A 5 -0.101 2.057 -0.991 1.00 0.00 O ATOM 73 CB ARG A 5 -0.705 1.740 2.090 1.00 0.00 C ATOM 74 CG ARG A 5 -1.872 2.670 1.722 1.00 0.00 C ATOM 75 CD ARG A 5 -3.234 2.022 1.981 1.00 0.00 C ATOM 76 NE ARG A 5 -3.585 1.086 0.903 1.00 0.00 N ATOM 77 CZ ARG A 5 -3.534 -0.256 0.944 1.00 0.00 C ATOM 78 NH1 ARG A 5 -3.162 -0.922 2.048 1.00 0.00 N ATOM 79 NH2 ARG A 5 -3.864 -0.947 -0.154 1.00 0.00 N ATOM 0 H ARG A 5 1.107 3.731 0.244 1.00 0.00 H new ATOM 0 HA ARG A 5 1.406 1.568 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.005 0.707 1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.500 1.833 3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.795 3.592 2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.797 2.945 0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.214 1.494 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.999 2.794 2.061 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.902 1.501 0.027 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.907 -0.409 2.892 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.135 -1.942 2.044 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.147 -0.454 -1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.832 -1.966 -0.144 1.00 0.00 H new ATOM 91 N TRP A 6 0.955 0.192 -0.277 1.00 0.00 N ATOM 92 CA TRP A 6 0.811 -0.552 -1.525 1.00 0.00 C ATOM 93 C TRP A 6 0.510 -2.032 -1.271 1.00 0.00 C ATOM 94 O TRP A 6 -0.194 -2.657 -2.062 1.00 0.00 O ATOM 95 CB TRP A 6 2.085 -0.391 -2.361 1.00 0.00 C ATOM 96 CG TRP A 6 2.071 -1.123 -3.667 1.00 0.00 C ATOM 97 CD1 TRP A 6 1.545 -0.659 -4.822 1.00 0.00 C ATOM 98 CD2 TRP A 6 2.541 -2.475 -3.957 1.00 0.00 C ATOM 99 NE1 TRP A 6 1.659 -1.621 -5.803 1.00 0.00 N ATOM 100 CE2 TRP A 6 2.257 -2.768 -5.323 1.00 0.00 C ATOM 101 CE3 TRP A 6 3.167 -3.490 -3.201 1.00 0.00 C ATOM 102 CZ2 TRP A 6 2.577 -4.002 -5.909 1.00 0.00 C ATOM 103 CZ3 TRP A 6 3.487 -4.734 -3.776 1.00 0.00 C ATOM 104 CH2 TRP A 6 3.193 -4.992 -5.127 1.00 0.00 C ATOM 0 HA TRP A 6 -0.038 -0.145 -2.075 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.244 0.670 -2.556 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.935 -0.738 -1.774 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.103 0.317 -4.956 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.341 -1.500 -6.764 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.404 -3.309 -2.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.352 -4.188 -6.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.962 -5.496 -3.176 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.440 -5.949 -5.562 1.00 0.00 H new ATOM 114 N CYS A 7 1.076 -2.582 -0.190 1.00 0.00 N ATOM 115 CA CYS A 7 1.221 -4.001 0.089 1.00 0.00 C ATOM 116 C CYS A 7 -0.125 -4.652 0.421 1.00 0.00 C ATOM 117 O CYS A 7 -0.470 -4.826 1.590 1.00 0.00 O ATOM 118 CB CYS A 7 2.240 -4.161 1.228 1.00 0.00 C ATOM 119 SG CYS A 7 3.642 -3.027 0.997 1.00 0.00 S ATOM 0 HA CYS A 7 1.586 -4.519 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.758 -3.962 2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.599 -5.190 1.260 1.00 0.00 H new ATOM 123 N LYS A 8 -0.882 -5.012 -0.622 1.00 0.00 N ATOM 124 CA LYS A 8 -2.223 -5.568 -0.527 1.00 0.00 C ATOM 125 C LYS A 8 -2.634 -6.062 -1.921 1.00 0.00 C ATOM 126 O LYS A 8 -2.372 -5.355 -2.895 1.00 0.00 O ATOM 127 CB LYS A 8 -3.196 -4.476 -0.052 1.00 0.00 C ATOM 128 CG LYS A 8 -4.584 -5.040 0.272 1.00 0.00 C ATOM 129 CD LYS A 8 -5.516 -3.925 0.757 1.00 0.00 C ATOM 130 CE LYS A 8 -6.882 -4.496 1.142 1.00 0.00 C ATOM 131 NZ LYS A 8 -7.791 -3.437 1.611 1.00 0.00 N ATOM 0 H LYS A 8 -0.560 -4.918 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.246 -6.393 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.788 -3.988 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.287 -3.712 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.006 -5.515 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.500 -5.811 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.072 -3.420 1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.636 -3.177 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.322 -5.002 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.758 -5.245 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.709 -3.855 1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.380 -2.971 2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.927 -2.736 0.855 1.00 0.00 H new ATOM 145 N PRO A 9 -3.295 -7.228 -2.045 1.00 0.00 N ATOM 146 CA PRO A 9 -3.912 -7.676 -3.288 1.00 0.00 C ATOM 147 C PRO A 9 -4.773 -6.577 -3.917 1.00 0.00 C ATOM 148 O PRO A 9 -5.660 -6.040 -3.253 1.00 0.00 O ATOM 149 CB PRO A 9 -4.886 -8.809 -2.852 1.00 0.00 C ATOM 150 CG PRO A 9 -4.098 -9.437 -1.705 1.00 0.00 C ATOM 151 CD PRO A 9 -3.500 -8.220 -1.001 1.00 0.00 C ATOM 0 HA PRO A 9 -3.149 -7.972 -4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.852 -8.422 -2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.082 -9.518 -3.656 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.741 -10.014 -1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.325 -10.115 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.171 -7.844 -0.229 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.560 -8.473 -0.510 1.00 0.00 H new ATOM 159 N VAL A 10 -4.472 -6.229 -5.177 1.00 0.00 N ATOM 160 CA VAL A 10 -5.035 -5.102 -5.916 1.00 0.00 C ATOM 161 C VAL A 10 -5.078 -3.825 -5.063 1.00 0.00 C ATOM 162 O VAL A 10 -6.125 -3.417 -4.566 1.00 0.00 O ATOM 163 CB VAL A 10 -6.347 -5.487 -6.636 1.00 0.00 C ATOM 164 CG1 VAL A 10 -7.484 -5.988 -5.732 1.00 0.00 C ATOM 165 CG2 VAL A 10 -6.851 -4.335 -7.517 1.00 0.00 C ATOM 0 H VAL A 10 -3.796 -6.755 -5.730 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.361 -4.842 -6.732 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.068 -6.345 -7.248 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.355 -6.229 -6.342 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.158 -6.880 -5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.748 -5.211 -5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.775 -4.633 -8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.038 -3.458 -6.897 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.098 -4.095 -8.268 1.00 0.00 H new HETATM 172 N NH2 A 11 -3.913 -3.201 -4.868 1.00 0.00 N TER 175 NH2 A 11 HETATM 176 RE RE A 182 2.230 -1.164 0.585 1.00 0.00 RE CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 34 49 CONECT 49 34 50 60 CONECT 50 49 51 53 61 CONECT 51 50 52 69 CONECT 52 51 CONECT 53 50 54 62 63 CONECT 54 53 55 56 CONECT 55 54 57 64 CONECT 56 54 58 65 CONECT 57 55 59 66 CONECT 58 56 59 67 CONECT 59 57 58 68 CONECT 60 49 CONECT 61 50 CONECT 62 53 CONECT 63 53 CONECT 64 55 CONECT 65 56 CONECT 66 57 CONECT 67 58 CONECT 68 59 CONECT 69 51 CONECT 91 176 CONECT 114 176 CONECT 161 172 CONECT 172 161 173 174 CONECT 173 172 CONECT 174 172 CONECT 176 91 114 END