USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 191 hydrogens (12 hets) HEADER DE NOVO PROTEIN 13-MAY-04 1T8J TITLE NMR STRUCTURE OF BBA5, A COMPACT, INDEPENDENTLY FOLDED BBA TITLE 2 MOTIF COMPND MOL_ID: 1; COMPND 2 MOLECULE: BBA5; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED. KEYWDS PROTEIN DESIGN, MINI-PROTEIN, BETA BETA ALPHA, DE NOVO KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR AUTHOR M.D.STRUTHERS,J.J.OTTESEN,B.IMPERIALI REVDAT 2 24-FEB-09 1T8J 1 VERSN REVDAT 1 25-MAY-04 1T8J 0 JRNL AUTH M.D.STRUTHERS,J.J.OTTESEN,B.IMPERIALI JRNL TITL DESIGN AND NMR ANALYSES OF COMPACT, INDEPENDENTLY JRNL TITL 2 FOLDED BBA MOTIFS JRNL REF FOLD.DES. V. 3 95 1998 JRNL REFN ISSN 1359-0278 JRNL PMID 9565754 JRNL DOI 10.1016/S1359-0278(98)00015-7 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRCHITECT REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1T8J COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-MAY-04. REMARK 100 THE RCSB ID CODE IS RCSB022445. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 7.8 MM BBA5, 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY, DQF-COSY, 2D NOESY, REMARK 210 ROESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NMRCHITECT 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: NULL 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: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 2 NE - CZ - NH1 ANGL. DEV. = 5.9 DEGREES REMARK 500 ARG A 2 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES REMARK 500 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 5.8 DEGREES REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = -3.3 DEGREES REMARK 500 ARG A 19 NE - CZ - NH1 ANGL. DEV. = 5.8 DEGREES REMARK 500 ARG A 19 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES REMARK 500 HIS A 21 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 ARG A 2 126.87 -21.01 REMARK 500 TYR A 6 138.34 -174.90 REMARK 500 ARG A 10 -68.43 -146.75 REMARK 500 SER A 11 14.24 46.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 PHE A 8 0.11 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 24 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HCW RELATED DB: PDB REMARK 900 BBA1 (MONOMER) REMARK 900 RELATED ID: 1SN9 RELATED DB: PDB REMARK 900 BBAT (TETRAMER) REMARK 900 RELATED ID: 1SNA RELATED DB: PDB REMARK 900 BBAT (TETRAMER, SELENOMETHIONINE MUTANT) REMARK 900 RELATED ID: 1SNE RELATED DB: PDB REMARK 900 BBAT (TETRAMER, SELENOMETHIONINE MUTANT) DBREF 1T8J A 0 24 PDB 1T8J 1T8J 0 24 SEQRES 1 A 25 ACE TYR ARG VAL DPR SER TYR ASP PHE SER ARG SER ASP SEQRES 2 A 25 GLU LEU ALA LYS LEU LEU ARG GLN HIS ALA GLY NH2 HET ACE A 0 6 HET DPR A 4 14 HET NH2 A 24 3 HETNAM ACE ACETYL GROUP HETNAM DPR D-PROLINE HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 DPR C5 H9 N O2 FORMUL 1 NH2 H2 N HELIX 1 1 ASP A 12 HIS A 21 1 10 LINK C ACE A 0 N TYR A 1 1555 1555 1.35 LINK C GLY A 23 N NH2 A 24 1555 1555 1.32 LINK C VAL A 3 N DPR A 4 1555 1555 1.38 LINK C DPR A 4 N SER A 5 1555 1555 1.35 SITE *** AC2 1 GLY A 23 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 DPR H : A 4 DPR N : A 3 VAL C :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -11:sc= 0.195 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 56.822 -43.312 -3.964 1.00 0.00 C HETATM 2 O ACE A 0 56.155 -44.167 -3.391 1.00 0.00 O HETATM 3 CH3 ACE A 0 56.739 -43.215 -5.500 1.00 0.00 C HETATM 0 H1 ACE A 0 56.378 -42.226 -5.783 1.00 0.00 H new HETATM 0 H2 ACE A 0 57.728 -43.377 -5.929 1.00 0.00 H new HETATM 0 H3 ACE A 0 56.052 -43.973 -5.876 1.00 0.00 H new ATOM 7 N TYR A 1 57.541 -42.494 -3.160 1.00 0.00 N ATOM 8 CA TYR A 1 58.686 -41.610 -3.514 1.00 0.00 C ATOM 9 C TYR A 1 59.532 -41.368 -2.245 1.00 0.00 C ATOM 10 O TYR A 1 58.926 -41.149 -1.191 1.00 0.00 O ATOM 11 CB TYR A 1 58.221 -40.267 -4.142 1.00 0.00 C ATOM 12 CG TYR A 1 57.040 -39.509 -3.480 1.00 0.00 C ATOM 13 CD1 TYR A 1 57.263 -38.655 -2.410 1.00 0.00 C ATOM 14 CD2 TYR A 1 55.730 -39.735 -3.901 1.00 0.00 C ATOM 15 CE1 TYR A 1 56.209 -37.991 -1.813 1.00 0.00 C ATOM 16 CE2 TYR A 1 54.682 -39.066 -3.301 1.00 0.00 C ATOM 17 CZ TYR A 1 54.921 -38.190 -2.263 1.00 0.00 C ATOM 18 OH TYR A 1 53.877 -37.536 -1.664 1.00 0.00 O ATOM 0 H TYR A 1 57.321 -42.427 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 1 59.290 -42.106 -4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 1 59.079 -39.594 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 1 57.949 -40.463 -5.179 1.00 0.00 H new ATOM 0 HD1 TYR A 1 58.267 -38.508 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 1 55.535 -40.436 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 1 56.394 -37.314 -0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 1 53.672 -39.229 -3.646 1.00 0.00 H new ATOM 0 HH TYR A 1 53.038 -37.788 -2.103 1.00 0.00 H new ATOM 28 N ARG A 2 60.900 -41.373 -2.347 1.00 0.00 N ATOM 29 CA ARG A 2 61.888 -41.293 -1.197 1.00 0.00 C ATOM 30 C ARG A 2 61.326 -40.698 0.128 1.00 0.00 C ATOM 31 O ARG A 2 60.743 -39.604 0.058 1.00 0.00 O ATOM 32 CB ARG A 2 63.098 -40.345 -1.491 1.00 0.00 C ATOM 33 CG ARG A 2 64.252 -40.833 -2.404 1.00 0.00 C ATOM 34 CD ARG A 2 65.389 -41.612 -1.693 1.00 0.00 C ATOM 35 NE ARG A 2 66.499 -41.898 -2.638 1.00 0.00 N ATOM 36 CZ ARG A 2 67.765 -42.259 -2.306 1.00 0.00 C ATOM 37 NH1 ARG A 2 68.242 -42.422 -1.063 1.00 0.00 N ATOM 38 NH2 ARG A 2 68.607 -42.470 -3.302 1.00 0.00 N ATOM 0 H ARG A 2 61.367 -41.434 -3.252 1.00 0.00 H new ATOM 0 HA ARG A 2 62.156 -42.344 -1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 2 62.697 -39.433 -1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 2 63.536 -40.069 -0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 2 63.831 -41.471 -3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 2 64.687 -39.967 -2.903 1.00 0.00 H new ATOM 0 HD2 ARG A 2 65.763 -41.031 -0.850 1.00 0.00 H new ATOM 0 HD3 ARG A 2 64.999 -42.546 -1.288 1.00 0.00 H new ATOM 0 HE ARG A 2 66.290 -41.815 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 2 67.633 -42.272 -0.259 1.00 0.00 H new ATOM 0 HH12 ARG A 2 69.214 -42.696 -0.922 1.00 0.00 H new ATOM 0 HH21 ARG A 2 68.294 -42.360 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 2 69.570 -42.743 -3.106 1.00 0.00 H new ATOM 52 N VAL A 3 61.458 -41.387 1.279 1.00 0.00 N ATOM 53 CA VAL A 3 61.154 -40.754 2.611 1.00 0.00 C ATOM 54 C VAL A 3 62.289 -41.333 3.572 1.00 0.00 C ATOM 55 O VAL A 3 61.946 -42.228 4.358 1.00 0.00 O ATOM 56 CB VAL A 3 59.669 -40.840 3.094 1.00 0.00 C ATOM 57 CG1 VAL A 3 59.360 -40.203 4.468 1.00 0.00 C ATOM 58 CG2 VAL A 3 58.607 -40.316 2.065 1.00 0.00 C ATOM 0 H VAL A 3 61.764 -42.359 1.332 1.00 0.00 H new ATOM 0 HA VAL A 3 61.201 -39.666 2.577 1.00 0.00 H new ATOM 0 HB VAL A 3 59.571 -41.921 3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 3 58.301 -40.324 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 3 59.955 -40.693 5.238 1.00 0.00 H new ATOM 0 HG13 VAL A 3 59.606 -39.141 4.440 1.00 0.00 H new ATOM 0 HG21 VAL A 3 57.608 -40.416 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 3 58.803 -39.267 1.842 1.00 0.00 H new ATOM 0 HG23 VAL A 3 58.671 -40.900 1.147 1.00 0.00 H new HETATM 68 N DPR A 4 63.594 -40.871 3.582 1.00 0.00 N HETATM 69 CA DPR A 4 64.587 -41.233 4.623 1.00 0.00 C HETATM 70 CB DPR A 4 65.551 -40.032 4.525 1.00 0.00 C HETATM 71 CG DPR A 4 65.537 -39.548 3.067 1.00 0.00 C HETATM 72 CD DPR A 4 64.149 -39.946 2.570 1.00 0.00 C HETATM 73 C DPR A 4 65.229 -42.628 4.349 1.00 0.00 C HETATM 74 O DPR A 4 65.983 -42.756 3.374 1.00 0.00 O HETATM 0 HG3 DPR A 4 65.693 -38.471 3.000 1.00 0.00 H new HETATM 0 HG2 DPR A 4 66.324 -40.021 2.480 1.00 0.00 H new HETATM 0 HD3 DPR A 4 64.209 -40.428 1.594 1.00 0.00 H new HETATM 0 HD2 DPR A 4 63.512 -39.069 2.454 1.00 0.00 H new HETATM 0 HB3 DPR A 4 65.238 -39.233 5.197 1.00 0.00 H new HETATM 0 HB2 DPR A 4 66.558 -40.323 4.823 1.00 0.00 H new HETATM 0 HA DPR A 4 64.194 -41.370 5.630 1.00 0.00 H new ATOM 82 N SER A 5 64.875 -43.653 5.153 1.00 0.00 N ATOM 83 CA SER A 5 65.227 -45.069 4.827 1.00 0.00 C ATOM 84 C SER A 5 64.155 -45.735 3.928 1.00 0.00 C ATOM 85 O SER A 5 63.399 -46.632 4.327 1.00 0.00 O ATOM 86 CB SER A 5 65.566 -45.810 6.132 1.00 0.00 C ATOM 87 OG SER A 5 66.709 -45.233 6.749 1.00 0.00 O ATOM 0 H SER A 5 64.353 -43.539 6.022 1.00 0.00 H new ATOM 0 HA SER A 5 66.124 -45.114 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 5 64.716 -45.766 6.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 65.752 -46.863 5.922 1.00 0.00 H new ATOM 0 HG SER A 5 66.911 -45.714 7.579 1.00 0.00 H new ATOM 93 N TYR A 6 64.109 -45.205 2.676 1.00 0.00 N ATOM 94 CA TYR A 6 63.111 -45.536 1.649 1.00 0.00 C ATOM 95 C TYR A 6 63.437 -44.844 0.312 1.00 0.00 C ATOM 96 O TYR A 6 63.742 -43.650 0.283 1.00 0.00 O ATOM 97 CB TYR A 6 61.656 -45.082 1.981 1.00 0.00 C ATOM 98 CG TYR A 6 60.807 -46.067 2.782 1.00 0.00 C ATOM 99 CD1 TYR A 6 60.298 -47.211 2.172 1.00 0.00 C ATOM 100 CD2 TYR A 6 60.467 -45.787 4.091 1.00 0.00 C ATOM 101 CE1 TYR A 6 59.491 -48.070 2.865 1.00 0.00 C ATOM 102 CE2 TYR A 6 59.631 -46.634 4.772 1.00 0.00 C ATOM 103 CZ TYR A 6 59.142 -47.783 4.172 1.00 0.00 C ATOM 104 OH TYR A 6 58.297 -48.615 4.858 1.00 0.00 O ATOM 0 H TYR A 6 64.790 -44.517 2.355 1.00 0.00 H new ATOM 0 HA TYR A 6 63.158 -46.624 1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 6 61.708 -44.145 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 6 61.141 -44.870 1.044 1.00 0.00 H new ATOM 0 HD1 TYR A 6 60.543 -47.422 1.141 1.00 0.00 H new ATOM 0 HD2 TYR A 6 60.858 -44.905 4.576 1.00 0.00 H new ATOM 0 HE1 TYR A 6 59.127 -48.971 2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 6 59.350 -46.403 5.789 1.00 0.00 H new ATOM 0 HH TYR A 6 58.158 -48.266 5.763 1.00 0.00 H new ATOM 114 N ASP A 7 63.250 -45.639 -0.758 1.00 0.00 N ATOM 115 CA ASP A 7 63.034 -45.169 -2.135 1.00 0.00 C ATOM 116 C ASP A 7 61.873 -46.097 -2.613 1.00 0.00 C ATOM 117 O ASP A 7 62.115 -47.146 -3.218 1.00 0.00 O ATOM 118 CB ASP A 7 64.321 -45.075 -2.956 1.00 0.00 C ATOM 119 CG ASP A 7 65.028 -46.367 -3.381 1.00 0.00 C ATOM 120 OD1 ASP A 7 65.834 -46.900 -2.589 1.00 0.00 O ATOM 121 OD2 ASP A 7 64.777 -46.847 -4.507 1.00 0.00 O ATOM 0 H ASP A 7 63.245 -46.656 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 7 62.735 -44.127 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 7 64.093 -44.512 -3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 7 65.034 -44.483 -2.383 1.00 0.00 H new ATOM 126 N PHE A 8 60.623 -45.702 -2.258 1.00 0.00 N ATOM 127 CA PHE A 8 59.375 -46.522 -2.372 1.00 0.00 C ATOM 128 C PHE A 8 59.052 -47.069 -3.793 1.00 0.00 C ATOM 129 O PHE A 8 58.885 -48.285 -3.921 1.00 0.00 O ATOM 130 CB PHE A 8 58.209 -45.743 -1.724 1.00 0.00 C ATOM 131 CG PHE A 8 58.181 -45.589 -0.207 1.00 0.00 C ATOM 132 CD1 PHE A 8 58.688 -44.424 0.332 1.00 0.00 C ATOM 133 CD2 PHE A 8 57.428 -46.441 0.588 1.00 0.00 C ATOM 134 CE1 PHE A 8 58.374 -44.090 1.609 1.00 0.00 C ATOM 135 CE2 PHE A 8 57.067 -46.059 1.857 1.00 0.00 C ATOM 136 CZ PHE A 8 57.544 -44.873 2.369 1.00 0.00 C ATOM 0 H PHE A 8 60.444 -44.775 -1.871 1.00 0.00 H new ATOM 0 HA PHE A 8 59.545 -47.447 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 8 58.199 -44.743 -2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 8 57.281 -46.229 -2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 8 59.329 -43.784 -0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 8 57.125 -47.406 0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 8 58.787 -43.188 2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 8 56.414 -46.684 2.449 1.00 0.00 H new ATOM 0 HZ PHE A 8 57.266 -44.561 3.365 1.00 0.00 H new ATOM 146 N SER A 9 58.976 -46.202 -4.848 1.00 0.00 N ATOM 147 CA SER A 9 58.453 -46.528 -6.227 1.00 0.00 C ATOM 148 C SER A 9 57.052 -47.244 -6.224 1.00 0.00 C ATOM 149 O SER A 9 56.870 -48.407 -6.606 1.00 0.00 O ATOM 150 CB SER A 9 59.539 -47.228 -7.044 1.00 0.00 C ATOM 151 OG SER A 9 59.094 -47.495 -8.365 1.00 0.00 O ATOM 0 H SER A 9 59.282 -45.232 -4.768 1.00 0.00 H new ATOM 0 HA SER A 9 58.230 -45.591 -6.738 1.00 0.00 H new ATOM 0 HB2 SER A 9 60.432 -46.604 -7.077 1.00 0.00 H new ATOM 0 HB3 SER A 9 59.820 -48.161 -6.556 1.00 0.00 H new ATOM 0 HG SER A 9 59.808 -47.941 -8.867 1.00 0.00 H new ATOM 157 N ARG A 10 56.096 -46.470 -5.672 1.00 0.00 N ATOM 158 CA ARG A 10 54.759 -46.926 -5.208 1.00 0.00 C ATOM 159 C ARG A 10 53.667 -45.819 -5.413 1.00 0.00 C ATOM 160 O ARG A 10 52.762 -46.032 -6.223 1.00 0.00 O ATOM 161 CB ARG A 10 54.856 -47.484 -3.741 1.00 0.00 C ATOM 162 CG ARG A 10 55.528 -48.858 -3.456 1.00 0.00 C ATOM 163 CD ARG A 10 54.786 -50.149 -3.874 1.00 0.00 C ATOM 164 NE ARG A 10 54.916 -50.439 -5.330 1.00 0.00 N ATOM 165 CZ ARG A 10 54.238 -51.388 -6.025 1.00 0.00 C ATOM 166 NH1 ARG A 10 53.328 -52.237 -5.523 1.00 0.00 N ATOM 167 NH2 ARG A 10 54.498 -51.485 -7.315 1.00 0.00 N ATOM 0 H ARG A 10 56.234 -45.470 -5.529 1.00 0.00 H new ATOM 0 HA ARG A 10 54.424 -47.758 -5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 10 55.387 -46.739 -3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 10 53.840 -47.537 -3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 10 56.499 -48.860 -3.951 1.00 0.00 H new ATOM 0 HG3 ARG A 10 55.717 -48.918 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 10 55.179 -50.990 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 10 53.730 -50.056 -3.619 1.00 0.00 H new ATOM 0 HE ARG A 10 55.579 -49.869 -5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 10 53.091 -52.203 -4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.873 -52.916 -6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 10 55.182 -50.863 -7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 10 54.015 -52.182 -7.882 1.00 0.00 H new ATOM 181 N SER A 11 53.722 -44.683 -4.658 1.00 0.00 N ATOM 182 CA SER A 11 52.658 -43.633 -4.500 1.00 0.00 C ATOM 183 C SER A 11 51.156 -44.046 -4.232 1.00 0.00 C ATOM 184 O SER A 11 50.243 -43.213 -4.284 1.00 0.00 O ATOM 185 CB SER A 11 52.839 -42.544 -5.570 1.00 0.00 C ATOM 186 OG SER A 11 52.485 -43.044 -6.851 1.00 0.00 O ATOM 0 H SER A 11 54.553 -44.458 -4.111 1.00 0.00 H new ATOM 0 HA SER A 11 52.855 -43.236 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 11 52.221 -41.680 -5.326 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.874 -42.203 -5.579 1.00 0.00 H new ATOM 0 HG SER A 11 52.381 -44.017 -6.805 1.00 0.00 H new ATOM 192 N ASP A 12 50.955 -45.324 -3.865 1.00 0.00 N ATOM 193 CA ASP A 12 49.722 -45.911 -3.285 1.00 0.00 C ATOM 194 C ASP A 12 50.108 -46.535 -1.903 1.00 0.00 C ATOM 195 O ASP A 12 49.343 -46.312 -0.964 1.00 0.00 O ATOM 196 CB ASP A 12 49.061 -46.856 -4.307 1.00 0.00 C ATOM 197 CG ASP A 12 47.675 -47.363 -3.909 1.00 0.00 C ATOM 198 OD1 ASP A 12 47.573 -48.124 -2.922 1.00 0.00 O ATOM 199 OD2 ASP A 12 46.685 -47.001 -4.581 1.00 0.00 O ATOM 0 H ASP A 12 51.691 -46.022 -3.970 1.00 0.00 H new ATOM 0 HA ASP A 12 48.946 -45.174 -3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 12 48.982 -46.337 -5.262 1.00 0.00 H new ATOM 0 HB3 ASP A 12 49.715 -47.714 -4.463 1.00 0.00 H new ATOM 204 N GLU A 13 51.258 -47.261 -1.787 1.00 0.00 N ATOM 205 CA GLU A 13 51.904 -47.657 -0.499 1.00 0.00 C ATOM 206 C GLU A 13 52.458 -46.437 0.330 1.00 0.00 C ATOM 207 O GLU A 13 52.334 -46.473 1.557 1.00 0.00 O ATOM 208 CB GLU A 13 53.072 -48.663 -0.833 1.00 0.00 C ATOM 209 CG GLU A 13 53.567 -49.604 0.276 1.00 0.00 C ATOM 210 CD GLU A 13 52.657 -50.796 0.567 1.00 0.00 C ATOM 211 OE1 GLU A 13 51.547 -50.589 1.103 1.00 0.00 O ATOM 212 OE2 GLU A 13 53.051 -51.942 0.261 1.00 0.00 O ATOM 0 H GLU A 13 51.772 -47.594 -2.603 1.00 0.00 H new ATOM 0 HA GLU A 13 51.144 -48.119 0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 13 52.749 -49.280 -1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 13 53.925 -48.078 -1.177 1.00 0.00 H new ATOM 0 HG2 GLU A 13 54.553 -49.978 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 13 53.689 -49.027 1.193 1.00 0.00 H new ATOM 219 N LEU A 14 53.091 -45.429 -0.323 1.00 0.00 N ATOM 220 CA LEU A 14 53.482 -44.146 0.319 1.00 0.00 C ATOM 221 C LEU A 14 52.405 -43.014 0.320 1.00 0.00 C ATOM 222 O LEU A 14 52.688 -41.932 0.845 1.00 0.00 O ATOM 223 CB LEU A 14 54.906 -43.750 -0.203 1.00 0.00 C ATOM 224 CG LEU A 14 55.655 -42.433 0.243 1.00 0.00 C ATOM 225 CD1 LEU A 14 55.320 -41.254 -0.694 1.00 0.00 C ATOM 226 CD2 LEU A 14 55.576 -42.067 1.765 1.00 0.00 C ATOM 0 H LEU A 14 53.345 -45.482 -1.309 1.00 0.00 H new ATOM 0 HA LEU A 14 53.544 -44.307 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 14 55.567 -44.580 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 14 54.836 -43.712 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 14 56.713 -42.667 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 14 55.851 -40.362 -0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 14 55.626 -41.499 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 14 54.246 -41.066 -0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 14 56.128 -41.145 1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 14 54.534 -41.929 2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 14 56.012 -42.873 2.356 1.00 0.00 H new ATOM 238 N ALA A 15 51.221 -43.222 -0.279 1.00 0.00 N ATOM 239 CA ALA A 15 50.032 -42.385 -0.063 1.00 0.00 C ATOM 240 C ALA A 15 49.271 -42.966 1.136 1.00 0.00 C ATOM 241 O ALA A 15 48.722 -42.155 1.862 1.00 0.00 O ATOM 242 CB ALA A 15 49.160 -42.465 -1.312 1.00 0.00 C ATOM 0 H ALA A 15 51.062 -43.986 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 15 50.301 -41.346 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 15 48.270 -41.851 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 15 49.722 -42.102 -2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 15 48.863 -43.500 -1.483 1.00 0.00 H new ATOM 248 N LYS A 16 49.328 -44.304 1.362 1.00 0.00 N ATOM 249 CA LYS A 16 48.862 -45.011 2.562 1.00 0.00 C ATOM 250 C LYS A 16 49.314 -44.443 3.956 1.00 0.00 C ATOM 251 O LYS A 16 48.484 -44.307 4.856 1.00 0.00 O ATOM 252 CB LYS A 16 49.366 -46.473 2.366 1.00 0.00 C ATOM 253 CG LYS A 16 48.484 -47.590 2.928 1.00 0.00 C ATOM 254 CD LYS A 16 49.044 -48.999 2.597 1.00 0.00 C ATOM 255 CE LYS A 16 48.145 -50.207 2.873 1.00 0.00 C ATOM 256 NZ LYS A 16 48.051 -50.584 4.298 1.00 0.00 N ATOM 0 H LYS A 16 49.722 -44.943 0.671 1.00 0.00 H new ATOM 0 HA LYS A 16 47.780 -44.900 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 16 49.495 -46.647 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.352 -46.556 2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 16 48.403 -47.478 4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.477 -47.496 2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.310 -49.014 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.968 -49.133 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.144 -49.992 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.520 -51.060 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.425 -51.409 4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.998 -50.822 4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.664 -49.787 4.843 1.00 0.00 H new ATOM 270 N LEU A 17 50.632 -44.149 4.071 1.00 0.00 N ATOM 271 CA LEU A 17 51.301 -43.591 5.269 1.00 0.00 C ATOM 272 C LEU A 17 50.891 -42.092 5.534 1.00 0.00 C ATOM 273 O LEU A 17 50.569 -41.741 6.672 1.00 0.00 O ATOM 274 CB LEU A 17 52.849 -43.769 5.196 1.00 0.00 C ATOM 275 CG LEU A 17 53.490 -45.206 5.243 1.00 0.00 C ATOM 276 CD1 LEU A 17 54.830 -45.283 4.481 1.00 0.00 C ATOM 277 CD2 LEU A 17 53.659 -45.781 6.672 1.00 0.00 C ATOM 0 H LEU A 17 51.283 -44.301 3.300 1.00 0.00 H new ATOM 0 HA LEU A 17 50.951 -44.165 6.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.184 -43.297 4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.278 -43.198 6.020 1.00 0.00 H new ATOM 0 HG LEU A 17 52.761 -45.835 4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.228 -46.296 4.546 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.669 -45.023 3.435 1.00 0.00 H new ATOM 0 HD13 LEU A 17 55.541 -44.585 4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.107 -46.773 6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.305 -45.124 7.254 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.684 -45.851 7.154 1.00 0.00 H new ATOM 289 N LEU A 18 50.899 -41.267 4.457 1.00 0.00 N ATOM 290 CA LEU A 18 50.325 -39.885 4.400 1.00 0.00 C ATOM 291 C LEU A 18 48.763 -39.810 4.580 1.00 0.00 C ATOM 292 O LEU A 18 48.265 -38.819 5.119 1.00 0.00 O ATOM 293 CB LEU A 18 50.866 -39.255 3.053 1.00 0.00 C ATOM 294 CG LEU A 18 52.295 -38.573 3.036 1.00 0.00 C ATOM 295 CD1 LEU A 18 53.508 -39.534 3.230 1.00 0.00 C ATOM 296 CD2 LEU A 18 52.529 -37.760 1.733 1.00 0.00 C ATOM 0 H LEU A 18 51.318 -41.549 3.571 1.00 0.00 H new ATOM 0 HA LEU A 18 50.653 -39.299 5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 18 50.871 -40.044 2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 18 50.142 -38.508 2.727 1.00 0.00 H new ATOM 0 HG LEU A 18 52.263 -37.923 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 18 54.435 -38.961 3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 18 53.423 -40.038 4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 53.516 -40.276 2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 18 53.520 -37.308 1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 18 52.456 -38.424 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 18 51.775 -36.977 1.652 1.00 0.00 H new ATOM 308 N ARG A 19 48.040 -40.869 4.160 1.00 0.00 N ATOM 309 CA ARG A 19 46.601 -41.160 4.441 1.00 0.00 C ATOM 310 C ARG A 19 46.344 -41.474 5.954 1.00 0.00 C ATOM 311 O ARG A 19 45.461 -40.856 6.556 1.00 0.00 O ATOM 312 CB ARG A 19 46.198 -42.339 3.471 1.00 0.00 C ATOM 313 CG ARG A 19 45.689 -41.890 2.091 1.00 0.00 C ATOM 314 CD ARG A 19 45.381 -43.033 1.116 1.00 0.00 C ATOM 315 NE ARG A 19 44.924 -42.473 -0.183 1.00 0.00 N ATOM 316 CZ ARG A 19 43.915 -42.943 -0.963 1.00 0.00 C ATOM 317 NH1 ARG A 19 43.129 -43.995 -0.690 1.00 0.00 N ATOM 318 NH2 ARG A 19 43.687 -42.303 -2.096 1.00 0.00 N ATOM 0 H ARG A 19 48.462 -41.594 3.580 1.00 0.00 H new ATOM 0 HA ARG A 19 45.973 -40.290 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 19 47.063 -42.988 3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 19 45.424 -42.938 3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 19 44.786 -41.295 2.228 1.00 0.00 H new ATOM 0 HG3 ARG A 19 46.435 -41.237 1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 19 46.270 -43.646 0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 19 44.612 -43.683 1.534 1.00 0.00 H new ATOM 0 HE ARG A 19 45.420 -41.650 -0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 19 43.264 -44.522 0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 19 42.396 -44.268 -1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 19 44.257 -41.496 -2.350 1.00 0.00 H new ATOM 0 HH22 ARG A 19 42.941 -42.616 -2.717 1.00 0.00 H new ATOM 332 N GLN A 20 47.176 -42.368 6.539 1.00 0.00 N ATOM 333 CA GLN A 20 47.279 -42.658 7.989 1.00 0.00 C ATOM 334 C GLN A 20 47.637 -41.424 8.898 1.00 0.00 C ATOM 335 O GLN A 20 46.997 -41.278 9.944 1.00 0.00 O ATOM 336 CB GLN A 20 48.254 -43.860 8.241 1.00 0.00 C ATOM 337 CG GLN A 20 47.832 -45.299 7.846 1.00 0.00 C ATOM 338 CD GLN A 20 46.782 -45.940 8.770 1.00 0.00 C ATOM 339 OE1 GLN A 20 45.581 -45.762 8.575 1.00 0.00 O ATOM 340 NE2 GLN A 20 47.201 -46.688 9.780 1.00 0.00 N ATOM 0 H GLN A 20 47.823 -42.932 5.988 1.00 0.00 H new ATOM 0 HA GLN A 20 46.271 -42.934 8.299 1.00 0.00 H new ATOM 0 HB2 GLN A 20 49.183 -43.639 7.715 1.00 0.00 H new ATOM 0 HB3 GLN A 20 48.486 -43.871 9.306 1.00 0.00 H new ATOM 0 HG2 GLN A 20 47.439 -45.281 6.830 1.00 0.00 H new ATOM 0 HG3 GLN A 20 48.719 -45.932 7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 20 48.200 -46.828 9.931 1.00 0.00 H new ATOM 0 HE22 GLN A 20 46.525 -47.124 10.407 1.00 0.00 H new ATOM 349 N HIS A 21 48.609 -40.564 8.487 1.00 0.00 N ATOM 350 CA HIS A 21 48.958 -39.289 9.169 1.00 0.00 C ATOM 351 C HIS A 21 48.097 -38.173 8.504 1.00 0.00 C ATOM 352 O HIS A 21 48.461 -37.619 7.457 1.00 0.00 O ATOM 353 CB HIS A 21 50.488 -39.029 9.050 1.00 0.00 C ATOM 354 CG HIS A 21 51.364 -39.862 9.975 1.00 0.00 C ATOM 355 ND1 HIS A 21 51.603 -39.561 11.304 1.00 0.00 N ATOM 356 CD2 HIS A 21 52.044 -41.034 9.606 1.00 0.00 C ATOM 357 CE1 HIS A 21 52.427 -40.604 11.635 1.00 0.00 C ATOM 358 NE2 HIS A 21 52.749 -41.538 10.685 1.00 0.00 N ATOM 0 H HIS A 21 49.180 -40.741 7.660 1.00 0.00 H new ATOM 0 HA HIS A 21 48.740 -39.318 10.237 1.00 0.00 H new ATOM 0 HB2 HIS A 21 50.793 -39.218 8.021 1.00 0.00 H new ATOM 0 HB3 HIS A 21 50.677 -37.974 9.250 1.00 0.00 H new ATOM 0 HD2 HIS A 21 52.020 -41.478 8.622 1.00 0.00 H new ATOM 0 HE1 HIS A 21 52.820 -40.690 12.637 1.00 0.00 H new ATOM 0 HE2 HIS A 21 53.339 -42.367 10.754 1.00 0.00 H new ATOM 367 N ALA A 22 46.916 -37.903 9.109 1.00 0.00 N ATOM 368 CA ALA A 22 45.911 -36.917 8.600 1.00 0.00 C ATOM 369 C ALA A 22 45.393 -35.881 9.643 1.00 0.00 C ATOM 370 O ALA A 22 45.313 -34.704 9.271 1.00 0.00 O ATOM 371 CB ALA A 22 44.767 -37.674 7.897 1.00 0.00 C ATOM 0 H ALA A 22 46.624 -38.363 9.971 1.00 0.00 H new ATOM 0 HA ALA A 22 46.435 -36.287 7.881 1.00 0.00 H new ATOM 0 HB1 ALA A 22 44.033 -36.960 7.525 1.00 0.00 H new ATOM 0 HB2 ALA A 22 45.170 -38.249 7.063 1.00 0.00 H new ATOM 0 HB3 ALA A 22 44.289 -38.350 8.606 1.00 0.00 H new ATOM 377 N GLY A 23 45.047 -36.292 10.886 1.00 0.00 N ATOM 378 CA GLY A 23 44.547 -35.375 11.931 1.00 0.00 C ATOM 379 C GLY A 23 44.232 -36.070 13.262 1.00 0.00 C ATOM 380 O GLY A 23 44.378 -37.278 13.453 1.00 0.00 O ATOM 0 H GLY A 23 45.107 -37.264 11.189 1.00 0.00 H new ATOM 0 HA2 GLY A 23 45.290 -34.597 12.105 1.00 0.00 H new ATOM 0 HA3 GLY A 23 43.646 -34.881 11.567 1.00 0.00 H new HETATM 384 N NH2 A 24 43.782 -35.284 14.224 1.00 0.00 N TER 387 NH2 A 24 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 54 68 CONECT 68 54 69 72 CONECT 69 68 70 73 75 CONECT 70 69 71 76 77 CONECT 71 70 72 78 79 CONECT 72 68 71 80 81 CONECT 73 69 74 82 CONECT 74 73 CONECT 75 69 CONECT 76 70 CONECT 77 70 CONECT 78 71 CONECT 79 71 CONECT 80 72 CONECT 81 72 CONECT 82 73 CONECT 379 384 CONECT 384 379 385 386 CONECT 385 384 CONECT 386 384 END