USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 hydrogens (15 hets) HEADER ANTAGONIST 11-MAY-01 1GJF TITLE PEPTIDE ANTAGONIST OF IGFBP1, (I,I+7) COVALENTLY RESTRAINED ANALOG, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: IGFBP-1 ANTAGONIST; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: (I,I+7) LOCKED HELIX VARIANT OF BP1-01 SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. IT WAS SOURCE 4 DESIGNED FROM SEQUENCE SELECTED FROM A PHAGE DISPLAY LIBRARY. KEYWDS COVALENTLY CONSTRAINED HELIX, ANTAGONIST EXPDTA SOLUTION NMR AUTHOR N.J.SKELTON,Y.M.CHEN,N.DUBREE,C.QUAN,D.Y.JACKSON,A.G.COCHRAN,K.ZOBEL, AUTHOR 2 K.DESHAYES,M.BACA,M.T.PISABARRO,H.B.LOWMAN REVDAT 3 13-JUL-11 1GJF 1 VERSN REVDAT 2 24-FEB-09 1GJF 1 VERSN REVDAT 1 30-MAY-01 1GJF 0 JRNL AUTH N.J.SKELTON,Y.M.CHEN,N.DUBREE,C.QUAN,D.Y.JACKSON,A.COCHRAN, JRNL AUTH 2 K.ZOBEL,K.DESHAYES,M.BACA,M.T.PISABARRO,H.B.LOWMAN JRNL TITL STRUCTURE-FUNCTION ANALYSIS OF A PHAGE DISPLAY-DERIVED JRNL TITL 2 PEPTIDE THAT BINDS TO INSULIN-LIKE GROWTH FACTOR BINDING JRNL TITL 3 PROTEIN 1. JRNL REF BIOCHEMISTRY V. 40 8487 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11456486 JRNL DOI 10.1021/BI0103866 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.B.LOWMAN,Y.M.CHEN,N.J.SKELTON,D.L.MORTENSEN,E.E.TOMLINSON, REMARK 1 AUTH 2 M.D.SADICK,I.C.ROBINSON,R.G.CLARK REMARK 1 TITL MOLECULAR MIMICS OF INSULIN-LIKE GROWTH FACTOR 1 (IGF-1) FOR REMARK 1 TITL 2 INHIBITING IGF-1: IGF-BINDING PROTEIN INTERACTIONS REMARK 1 REF BIOCHEMISTRY V. 37 8870 1998 REMARK 1 REFN ISSN 0006-2960 REMARK 1 DOI 10.1021/BI980426E REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII 970, DISCOVER 970 REMARK 3 AUTHORS : HAVEL (DGII), MSI (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS DETEMINED ON THE REMARK 3 BASIS OF 138 NOE DISTANCE RESTRAINTS AND 11 DIHEDRAL ANGLE REMARK 3 RESTRAINTS. THE RESULTING ENSEMBLE HAD NO RESTRAINT VIOLATIONS REMARK 3 GREATER THAN 0.07 ANGSTROMS OR 1.4 DEG. THE MEAN RESTRAINT REMARK 3 VIOLATION ENERGY WAS 0.04 +/- 0.03 KCAL/MOL. REMARK 4 REMARK 4 1GJF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAY-01. REMARK 100 THE RCSB ID CODE IS RCSB001581. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303; 303 REMARK 210 PH : 5.0; 5.0 REMARK 210 IONIC STRENGTH : 0; 0 REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 5 MM PEPTIDE; 5 MM PEPTIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-ROESY; DQF-COSY; COSY-35 REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 970 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 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 LEU A 6 -51.62 -124.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LNK A 17 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1IMW RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1 REMARK 900 RELATED ID: 1IN2 RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+7) COVALENTLY RESTRAINED REMARK 900 ANALOG REMARK 900 RELATED ID: 1IN3 RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+8) COVALENTLY RESTRAINED REMARK 900 ANALOG REMARK 900 RELATED ID: 1GJE RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP-1, MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1GJG RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+8) COVALENTLY RESTRAINED REMARK 900 ANALOG, MINIMIZED AVERAGE STRUCTURE DBREF 1GJF A 1 16 PDB 1GJF 1GJF 1 16 SEQRES 1 A 16 ACE ARG ALA GLY PRO LEU GLN TRP LEU ALA GLU LYS TYR SEQRES 2 A 16 GLN GLY NH2 HET ACE A 1 6 HET NH2 A 16 3 HET LNK A 17 15 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP HETNAM LNK PENTANE FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N FORMUL 2 LNK C5 H12 HELIX 1 1 LEU A 6 GLY A 15 1 10 LINK NE2 GLN A 7 C1 LNK A 17 1555 1555 1.45 LINK NE2 GLN A 14 C5 LNK A 17 1555 1555 1.46 LINK C ACE A 1 N ARG A 2 1555 1555 1.34 LINK C GLY A 15 N NH2 A 16 1555 1555 1.33 SITE *** AC1 3 GLN A 7 ALA A 10 GLN A 14 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 7 GLNHE22 : A 7 GLN NE2 : A 17 LNK C1 :(H bumps) USER MOD NoAdj-H: A 14 GLNHE22 : A 14 GLN NE2 : A 17 LNK C5 :(H bumps) USER MOD NoAdj-H: A 17 LNK H23 : A 17 LNK C5 : A 14 GLN NE2 :(H bumps) USER MOD NoAdj-H: A 17 LNK H11 : A 17 LNK C1 : A 7 GLN NE2 :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0682) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.659 12.431 -12.313 1.00 0.00 C HETATM 2 O ACE A 1 2.726 13.107 -12.742 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.067 13.011 -12.255 1.00 0.00 C HETATM 0 H1 ACE A 1 5.419 13.010 -11.223 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.736 12.405 -12.867 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.055 14.033 -12.634 1.00 0.00 H new ATOM 7 N ARG A 2 3.513 11.174 -11.877 1.00 0.00 N ATOM 8 CA ARG A 2 2.234 10.476 -11.843 1.00 0.00 C ATOM 9 C ARG A 2 1.405 10.947 -10.638 1.00 0.00 C ATOM 10 O ARG A 2 1.888 11.724 -9.815 1.00 0.00 O ATOM 11 CB ARG A 2 2.484 8.960 -11.782 1.00 0.00 C ATOM 12 CG ARG A 2 1.478 8.182 -12.643 1.00 0.00 C ATOM 13 CD ARG A 2 1.272 6.764 -12.101 1.00 0.00 C ATOM 14 NE ARG A 2 0.545 6.785 -10.824 1.00 0.00 N ATOM 15 CZ ARG A 2 -0.780 6.958 -10.689 1.00 0.00 C ATOM 16 NH1 ARG A 2 -1.575 7.119 -11.756 1.00 0.00 N ATOM 17 NH2 ARG A 2 -1.313 6.973 -9.462 1.00 0.00 N ATOM 0 H ARG A 2 4.292 10.611 -11.535 1.00 0.00 H new ATOM 0 HA ARG A 2 1.669 10.702 -12.747 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.497 8.744 -12.122 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.416 8.622 -10.748 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.525 8.710 -12.661 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.835 8.134 -13.672 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.718 6.170 -12.828 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.239 6.280 -11.964 1.00 0.00 H new ATOM 0 HE ARG A 2 1.091 6.658 -9.972 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.176 7.112 -12.695 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.579 7.249 -11.629 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.715 6.854 -8.645 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.318 7.103 -9.344 1.00 0.00 H new ATOM 31 N ALA A 3 0.166 10.451 -10.509 1.00 0.00 N ATOM 32 CA ALA A 3 -0.723 10.776 -9.398 1.00 0.00 C ATOM 33 C ALA A 3 -0.395 9.916 -8.172 1.00 0.00 C ATOM 34 O ALA A 3 -1.265 9.238 -7.626 1.00 0.00 O ATOM 35 CB ALA A 3 -2.177 10.609 -9.854 1.00 0.00 C ATOM 0 H ALA A 3 -0.246 9.806 -11.184 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.577 11.813 -9.097 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.847 10.850 -9.029 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.375 11.279 -10.690 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.344 9.579 -10.168 1.00 0.00 H new ATOM 41 N GLY A 4 0.870 9.951 -7.738 1.00 0.00 N ATOM 42 CA GLY A 4 1.375 9.179 -6.614 1.00 0.00 C ATOM 43 C GLY A 4 1.686 7.731 -7.011 1.00 0.00 C ATOM 44 O GLY A 4 1.218 7.254 -8.044 1.00 0.00 O ATOM 0 H GLY A 4 1.583 10.534 -8.175 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.277 9.651 -6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.640 9.185 -5.809 1.00 0.00 H new ATOM 48 N PRO A 5 2.479 7.016 -6.195 1.00 0.00 N ATOM 49 CA PRO A 5 2.870 5.636 -6.440 1.00 0.00 C ATOM 50 C PRO A 5 1.722 4.695 -6.059 1.00 0.00 C ATOM 51 O PRO A 5 1.786 4.018 -5.034 1.00 0.00 O ATOM 52 CB PRO A 5 4.114 5.436 -5.564 1.00 0.00 C ATOM 53 CG PRO A 5 3.833 6.334 -4.359 1.00 0.00 C ATOM 54 CD PRO A 5 3.120 7.527 -4.994 1.00 0.00 C ATOM 0 HA PRO A 5 3.089 5.420 -7.486 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.238 4.394 -5.271 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.026 5.731 -6.084 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.208 5.835 -3.618 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.751 6.632 -3.853 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.385 7.952 -4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.827 8.321 -5.236 1.00 0.00 H new ATOM 62 N LEU A 6 0.669 4.667 -6.887 1.00 0.00 N ATOM 63 CA LEU A 6 -0.534 3.877 -6.653 1.00 0.00 C ATOM 64 C LEU A 6 -0.814 2.949 -7.831 1.00 0.00 C ATOM 65 O LEU A 6 -1.030 1.758 -7.625 1.00 0.00 O ATOM 66 CB LEU A 6 -1.725 4.806 -6.377 1.00 0.00 C ATOM 67 CG LEU A 6 -3.054 4.054 -6.181 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.028 3.144 -4.946 1.00 0.00 C ATOM 69 CD2 LEU A 6 -4.195 5.065 -6.042 1.00 0.00 C ATOM 0 H LEU A 6 0.635 5.205 -7.753 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.378 3.249 -5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.516 5.398 -5.486 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.831 5.505 -7.206 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.207 3.422 -7.055 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.987 2.635 -4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.234 2.405 -5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.845 3.745 -4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.137 4.534 -5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.010 5.707 -5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.252 5.675 -6.943 1.00 0.00 H new ATOM 81 N GLN A 7 -0.843 3.489 -9.055 1.00 0.00 N ATOM 82 CA GLN A 7 -1.180 2.724 -10.248 1.00 0.00 C ATOM 83 C GLN A 7 -0.258 1.513 -10.397 1.00 0.00 C ATOM 84 O GLN A 7 -0.731 0.397 -10.600 1.00 0.00 O ATOM 85 CB GLN A 7 -1.125 3.649 -11.472 1.00 0.00 C ATOM 86 CG GLN A 7 -1.415 2.940 -12.801 1.00 0.00 C ATOM 87 CD GLN A 7 -2.765 2.226 -12.801 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.758 2.776 -12.327 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.789 0.995 -13.322 1.00 0.00 N ATOM 0 H GLN A 7 -0.632 4.470 -9.240 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.194 2.333 -10.160 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.845 4.456 -11.338 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.138 4.108 -11.524 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.394 3.670 -13.610 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.625 2.217 -13.003 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.936 0.585 -13.702 1.00 0.00 H new ATOM 97 N TRP A 8 1.056 1.729 -10.276 1.00 0.00 N ATOM 98 CA TRP A 8 2.039 0.669 -10.425 1.00 0.00 C ATOM 99 C TRP A 8 1.992 -0.335 -9.265 1.00 0.00 C ATOM 100 O TRP A 8 2.251 -1.517 -9.480 1.00 0.00 O ATOM 101 CB TRP A 8 3.429 1.269 -10.649 1.00 0.00 C ATOM 102 CG TRP A 8 4.144 1.834 -9.464 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.947 3.061 -8.935 1.00 0.00 C ATOM 104 CD2 TRP A 8 5.220 1.232 -8.685 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.864 3.288 -7.930 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.672 2.188 -7.730 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.853 -0.031 -8.679 1.00 0.00 C ATOM 108 CZ2 TRP A 8 6.711 1.915 -6.828 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.889 -0.319 -7.771 1.00 0.00 C ATOM 110 CH2 TRP A 8 7.323 0.651 -6.851 1.00 0.00 C ATOM 0 H TRP A 8 1.460 2.643 -10.073 1.00 0.00 H new ATOM 0 HA TRP A 8 1.788 0.087 -11.312 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.062 0.495 -11.084 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.336 2.060 -11.393 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.186 3.759 -9.251 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.936 4.158 -7.402 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.537 -0.787 -9.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.036 2.667 -6.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.354 -1.294 -7.781 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.125 0.425 -6.164 1.00 0.00 H new ATOM 121 N LEU A 9 1.627 0.110 -8.054 1.00 0.00 N ATOM 122 CA LEU A 9 1.385 -0.783 -6.923 1.00 0.00 C ATOM 123 C LEU A 9 0.175 -1.676 -7.208 1.00 0.00 C ATOM 124 O LEU A 9 0.224 -2.874 -6.950 1.00 0.00 O ATOM 125 CB LEU A 9 1.161 0.009 -5.621 1.00 0.00 C ATOM 126 CG LEU A 9 2.434 0.404 -4.855 1.00 0.00 C ATOM 127 CD1 LEU A 9 3.129 -0.802 -4.208 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.427 1.147 -5.745 1.00 0.00 C ATOM 0 H LEU A 9 1.493 1.097 -7.836 1.00 0.00 H new ATOM 0 HA LEU A 9 2.270 -1.406 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.606 0.916 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.530 -0.585 -4.960 1.00 0.00 H new ATOM 0 HG LEU A 9 2.103 1.073 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.022 -0.467 -3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.448 -1.279 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.411 -1.517 -4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.312 1.407 -5.164 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.716 0.508 -6.580 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.963 2.056 -6.127 1.00 0.00 H new ATOM 140 N ALA A 10 -0.910 -1.102 -7.739 1.00 0.00 N ATOM 141 CA ALA A 10 -2.123 -1.833 -8.073 1.00 0.00 C ATOM 142 C ALA A 10 -1.850 -2.895 -9.145 1.00 0.00 C ATOM 143 O ALA A 10 -2.300 -4.032 -9.011 1.00 0.00 O ATOM 144 CB ALA A 10 -3.215 -0.842 -8.485 1.00 0.00 C ATOM 0 H ALA A 10 -0.965 -0.105 -7.949 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.477 -2.375 -7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.125 -1.387 -8.736 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.417 -0.159 -7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.882 -0.273 -9.353 1.00 0.00 H new ATOM 150 N GLU A 11 -1.073 -2.544 -10.179 1.00 0.00 N ATOM 151 CA GLU A 11 -0.585 -3.494 -11.175 1.00 0.00 C ATOM 152 C GLU A 11 0.234 -4.603 -10.510 1.00 0.00 C ATOM 153 O GLU A 11 0.023 -5.779 -10.799 1.00 0.00 O ATOM 154 CB GLU A 11 0.270 -2.775 -12.226 1.00 0.00 C ATOM 155 CG GLU A 11 -0.576 -1.866 -13.125 1.00 0.00 C ATOM 156 CD GLU A 11 0.274 -0.997 -14.049 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.444 -1.368 -14.289 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.271 0.031 -14.508 1.00 0.00 O ATOM 0 H GLU A 11 -0.766 -1.585 -10.344 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.448 -3.943 -11.666 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.036 -2.181 -11.727 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.788 -3.512 -12.839 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.248 -2.479 -13.726 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.200 -1.225 -12.502 1.00 0.00 H new ATOM 165 N LYS A 12 1.167 -4.227 -9.627 1.00 0.00 N ATOM 166 CA LYS A 12 2.031 -5.153 -8.907 1.00 0.00 C ATOM 167 C LYS A 12 1.217 -6.140 -8.059 1.00 0.00 C ATOM 168 O LYS A 12 1.575 -7.313 -7.979 1.00 0.00 O ATOM 169 CB LYS A 12 3.040 -4.359 -8.067 1.00 0.00 C ATOM 170 CG LYS A 12 4.052 -5.257 -7.349 1.00 0.00 C ATOM 171 CD LYS A 12 5.088 -4.388 -6.623 1.00 0.00 C ATOM 172 CE LYS A 12 6.106 -5.235 -5.853 1.00 0.00 C ATOM 173 NZ LYS A 12 5.482 -5.956 -4.730 1.00 0.00 N ATOM 0 H LYS A 12 1.341 -3.250 -9.393 1.00 0.00 H new ATOM 0 HA LYS A 12 2.584 -5.758 -9.626 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.574 -3.662 -8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.502 -3.763 -7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.539 -5.902 -6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.549 -5.909 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.610 -3.764 -7.348 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.578 -3.716 -5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.570 -5.951 -6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.901 -4.593 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.222 -6.394 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.932 -5.289 -4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.851 -6.695 -5.100 1.00 0.00 H new ATOM 187 N TYR A 13 0.125 -5.677 -7.436 1.00 0.00 N ATOM 188 CA TYR A 13 -0.740 -6.518 -6.620 1.00 0.00 C ATOM 189 C TYR A 13 -1.478 -7.540 -7.485 1.00 0.00 C ATOM 190 O TYR A 13 -1.420 -8.735 -7.202 1.00 0.00 O ATOM 191 CB TYR A 13 -1.745 -5.663 -5.831 1.00 0.00 C ATOM 192 CG TYR A 13 -1.189 -4.593 -4.904 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.098 -4.695 -4.337 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.011 -3.502 -4.562 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.556 -3.711 -3.445 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.550 -2.516 -3.675 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.271 -2.627 -3.105 1.00 0.00 C ATOM 198 OH TYR A 13 0.166 -1.687 -2.218 1.00 0.00 O ATOM 0 H TYR A 13 -0.178 -4.705 -7.488 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.112 -7.056 -5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.406 -5.175 -6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.362 -6.335 -5.235 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.733 -5.531 -4.589 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.002 -3.423 -4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.546 -3.788 -3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.179 -1.672 -3.431 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.528 -1.006 -2.095 1.00 0.00 H new ATOM 208 N GLN A 14 -2.185 -7.072 -8.522 1.00 0.00 N ATOM 209 CA GLN A 14 -2.994 -7.933 -9.375 1.00 0.00 C ATOM 210 C GLN A 14 -2.119 -8.929 -10.140 1.00 0.00 C ATOM 211 O GLN A 14 -2.348 -10.134 -10.067 1.00 0.00 O ATOM 212 CB GLN A 14 -3.820 -7.086 -10.351 1.00 0.00 C ATOM 213 CG GLN A 14 -4.917 -6.284 -9.639 1.00 0.00 C ATOM 214 CD GLN A 14 -5.802 -5.576 -10.660 1.00 0.00 C ATOM 215 OE1 GLN A 14 -6.956 -5.955 -10.851 1.00 0.00 O ATOM 216 NE2 GLN A 14 -5.244 -4.566 -11.335 1.00 0.00 N ATOM 0 H GLN A 14 -2.208 -6.087 -8.787 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.673 -8.501 -8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.160 -6.401 -10.884 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.275 -7.736 -11.098 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.522 -6.949 -9.023 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.465 -5.552 -8.969 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.282 -4.291 -11.138 1.00 0.00 H new ATOM 224 N GLY A 15 -1.133 -8.412 -10.882 1.00 0.00 N ATOM 225 CA GLY A 15 -0.233 -9.191 -11.718 1.00 0.00 C ATOM 226 C GLY A 15 1.134 -9.305 -11.052 1.00 0.00 C ATOM 227 O GLY A 15 1.605 -10.404 -10.769 1.00 0.00 O ATOM 0 H GLY A 15 -0.940 -7.411 -10.913 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.649 -10.185 -11.886 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.132 -8.719 -12.695 1.00 0.00 H new HETATM 231 N NH2 A 16 1.777 -8.163 -10.806 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -3.961 0.134 -13.326 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.151 -0.484 -11.935 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.288 -1.509 -11.871 1.00 0.00 C HETATM 238 C4 LNK A 17 -5.082 -2.662 -12.861 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.895 -3.891 -12.447 1.00 0.00 C HETATM 0 H52 LNK A 17 -6.954 -3.635 -12.424 1.00 0.00 H new HETATM 0 H51 LNK A 17 -5.731 -4.694 -13.165 1.00 0.00 H new HETATM 0 H42 LNK A 17 -5.379 -2.345 -13.861 1.00 0.00 H new HETATM 0 H41 LNK A 17 -4.024 -2.920 -12.909 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.359 -1.909 -10.859 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.235 -1.013 -12.085 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.222 -0.965 -11.630 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.349 0.312 -11.217 1.00 0.00 H new HETATM 0 H13 LNK A 17 -3.732 -0.652 -14.045 1.00 0.00 H new HETATM 0 H12 LNK A 17 -4.877 0.644 -13.626 1.00 0.00 H new 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 89 235 CONECT 216 239 CONECT 226 231 CONECT 231 226 232 233 CONECT 232 231 CONECT 233 231 CONECT 235 89 236 240 241 CONECT 236 235 237 242 243 CONECT 237 236 238 244 245 CONECT 238 237 239 246 247 CONECT 239 216 238 248 249 CONECT 240 235 CONECT 241 235 CONECT 242 236 CONECT 243 236 CONECT 244 237 CONECT 245 237 CONECT 246 238 CONECT 247 238 CONECT 248 239 CONECT 249 239 END