USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) HEADER PROTEIN BINDING 04-JUL-02 1IXU TITLE SOLUTION STRUCTURE OF MARINOSTATIN, A PROTEASE INHIBITOR, CONTAINING TITLE 2 TWO ESTER LINKAGES COMPND MOL_ID: 1; COMPND 2 MOLECULE: MARINOSTATIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: MARINOSTATIN ACTIVE FRAGMENT; COMPND 5 SYNONYM: MSTI SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ALTEROMONAS SP.; SOURCE 3 ORGANISM_TAXID: 29456; SOURCE 4 STRAIN: B-10-31; SOURCE 5 OTHER_DETAILS: MARINE MICROORGANISM KEYWDS PROTEASE INHIBITOR, ESTER LINKAGE, PROTEIN BINDING EXPDTA SOLUTION NMR AUTHOR K.KANAORI,K.KAMEI,T.KOYAMA,T.YASUI,R.TAKANO,C.IMADA,K.TAJIMA,S.HARA REVDAT 4 13-JUL-11 1IXU 1 VERSN REVDAT 3 24-FEB-09 1IXU 1 VERSN REVDAT 2 08-MAR-05 1IXU 1 JRNL REVDAT 1 17-FEB-04 1IXU 0 JRNL AUTH K.KANAORI,K.KAMEI,M.TANIGUCHI,T.KOYAMA,T.YASUI,R.TAKANO, JRNL AUTH 2 C.IMADA,K.TAJIMA,S.HARA JRNL TITL SOLUTION STRUCTURE OF MARINOSTATIN, A NATURAL ESTER-LINKED JRNL TITL 2 PROTEIN PROTEASE INHIBITOR JRNL REF BIOCHEMISTRY V. 44 2462 2005 JRNL REFN ISSN 0006-2960 JRNL PMID 15709758 JRNL DOI 10.1021/BI048034X REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRCHITECT 2.0 REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THERE ARE TWO ESTER LINKAGES. ONE IS LOCATED BETWEEN REMARK 3 THE SIDE-CHAINS OF THR 3-ASP 9, THE OTHER BETWEEN REMARK 3 SER 8-ASP 11. REMARK 4 REMARK 4 1IXU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 08-JUL-02. REMARK 100 THE RCSB ID CODE IS RCSB005385. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 3.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM MARINOSTATIN REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : ARX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : UXNMR 9410001.2, FELIX 2.3 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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: COVALENT BOND LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 12 CD GLU A 12 OE2 0.113 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 SER A 10 26.02 -148.02 REMARK 500 REMARK 500 REMARK: NULL DBREF 1IXU A 1 12 UNP P29399 MARI_ALTSP 45 56 SEQRES 1 A 12 PHE ALA THR MET ARG TYR PRO SER ASP SER ASP GLU LINK OG1 THR A 3 CG ASP A 9 1555 1555 1.37 LINK OG SER A 8 CG ASP A 11 1555 1555 1.37 CISPEP 1 TYR A 6 PRO A 7 0 -11.19 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 Single : A 1 PHE N :NH3+ 147:sc= 0.39 (180deg=0.0529) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0337 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.751 6.419 -6.760 1.00 0.00 N ATOM 2 CA PHE A 1 10.189 6.688 -6.941 1.00 0.00 C ATOM 3 C PHE A 1 10.900 6.757 -5.589 1.00 0.00 C ATOM 4 O PHE A 1 10.338 7.258 -4.616 1.00 0.00 O ATOM 5 CB PHE A 1 10.405 7.999 -7.708 1.00 0.00 C ATOM 6 CG PHE A 1 9.658 8.085 -9.026 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.135 7.383 -10.149 1.00 0.00 C ATOM 8 CD2 PHE A 1 8.472 8.837 -9.124 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.434 7.439 -11.366 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.771 8.893 -10.341 1.00 0.00 C ATOM 11 CZ PHE A 1 8.252 8.195 -11.462 1.00 0.00 C ATOM 0 H1 PHE A 1 8.211 6.897 -7.509 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.580 5.394 -6.811 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.445 6.775 -5.832 1.00 0.00 H new ATOM 0 HA PHE A 1 10.612 5.868 -7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.097 8.831 -7.075 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.471 8.122 -7.900 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.041 6.800 -10.075 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.100 9.372 -8.263 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.803 6.902 -12.227 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.863 9.472 -10.415 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.714 8.239 -12.397 1.00 0.00 H new ATOM 23 N ALA A 2 12.142 6.260 -5.538 1.00 0.00 N ATOM 24 CA ALA A 2 12.967 6.268 -4.339 1.00 0.00 C ATOM 25 C ALA A 2 13.402 7.697 -4.007 1.00 0.00 C ATOM 26 O ALA A 2 13.696 8.485 -4.905 1.00 0.00 O ATOM 27 CB ALA A 2 14.194 5.377 -4.563 1.00 0.00 C ATOM 0 H ALA A 2 12.602 5.837 -6.344 1.00 0.00 H new ATOM 0 HA ALA A 2 12.390 5.881 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 2 14.815 5.380 -3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.870 4.358 -4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.771 5.758 -5.406 1.00 0.00 H new ATOM 33 N THR A 3 13.442 8.020 -2.709 1.00 0.00 N ATOM 34 CA THR A 3 13.848 9.325 -2.207 1.00 0.00 C ATOM 35 C THR A 3 15.367 9.483 -2.291 1.00 0.00 C ATOM 36 O THR A 3 16.106 8.498 -2.269 1.00 0.00 O ATOM 37 CB THR A 3 13.343 9.502 -0.760 1.00 0.00 C ATOM 38 OG1 THR A 3 13.472 8.299 -0.007 1.00 0.00 O ATOM 39 CG2 THR A 3 11.852 9.856 -0.789 1.00 0.00 C ATOM 0 H THR A 3 13.187 7.365 -1.970 1.00 0.00 H new ATOM 0 HA THR A 3 13.403 10.105 -2.826 1.00 0.00 H new ATOM 0 HB THR A 3 13.942 10.287 -0.298 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.488 9.983 0.231 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.709 10.784 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.297 9.054 -1.275 1.00 0.00 H new ATOM 46 N MET A 4 15.814 10.743 -2.368 1.00 0.00 N ATOM 47 CA MET A 4 17.212 11.144 -2.265 1.00 0.00 C ATOM 48 C MET A 4 17.353 12.062 -1.044 1.00 0.00 C ATOM 49 O MET A 4 17.947 13.136 -1.120 1.00 0.00 O ATOM 50 CB MET A 4 17.637 11.820 -3.579 1.00 0.00 C ATOM 51 CG MET A 4 19.160 11.833 -3.749 1.00 0.00 C ATOM 52 SD MET A 4 19.717 12.610 -5.289 1.00 0.00 S ATOM 53 CE MET A 4 21.508 12.414 -5.092 1.00 0.00 C ATOM 0 H MET A 4 15.186 11.534 -2.509 1.00 0.00 H new ATOM 0 HA MET A 4 17.873 10.290 -2.120 1.00 0.00 H new ATOM 0 HB2 MET A 4 17.182 11.296 -4.420 1.00 0.00 H new ATOM 0 HB3 MET A 4 17.261 12.843 -3.599 1.00 0.00 H new ATOM 0 HG2 MET A 4 19.606 12.360 -2.905 1.00 0.00 H new ATOM 0 HG3 MET A 4 19.529 10.808 -3.716 1.00 0.00 H new ATOM 0 HE1 MET A 4 22.018 12.840 -5.956 1.00 0.00 H new ATOM 0 HE2 MET A 4 21.833 12.930 -4.188 1.00 0.00 H new ATOM 0 HE3 MET A 4 21.752 11.355 -5.013 1.00 0.00 H new ATOM 63 N ARG A 5 16.777 11.632 0.087 1.00 0.00 N ATOM 64 CA ARG A 5 16.725 12.378 1.330 1.00 0.00 C ATOM 65 C ARG A 5 18.038 12.219 2.109 1.00 0.00 C ATOM 66 O ARG A 5 18.920 11.453 1.720 1.00 0.00 O ATOM 67 CB ARG A 5 15.533 11.872 2.129 1.00 0.00 C ATOM 68 CG ARG A 5 14.783 12.932 2.950 1.00 0.00 C ATOM 69 CD ARG A 5 14.063 12.261 4.119 1.00 0.00 C ATOM 70 NE ARG A 5 15.042 11.817 5.116 1.00 0.00 N ATOM 71 CZ ARG A 5 14.855 10.870 6.049 1.00 0.00 C ATOM 72 NH1 ARG A 5 13.694 10.205 6.150 1.00 0.00 N ATOM 73 NH2 ARG A 5 15.854 10.590 6.896 1.00 0.00 N ATOM 0 H ARG A 5 16.321 10.722 0.153 1.00 0.00 H new ATOM 0 HA ARG A 5 16.604 13.443 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.828 11.407 1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 5 15.878 11.091 2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.483 13.680 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.064 13.454 2.318 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.359 12.958 4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 5 13.483 11.410 3.761 1.00 0.00 H new ATOM 0 HE ARG A 5 15.955 12.272 5.099 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.929 10.415 5.509 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.577 9.490 6.868 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.738 11.093 6.826 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.730 9.874 7.611 1.00 0.00 H new ATOM 87 N TYR A 6 18.145 12.957 3.217 1.00 0.00 N ATOM 88 CA TYR A 6 19.303 13.033 4.091 1.00 0.00 C ATOM 89 C TYR A 6 19.014 12.306 5.411 1.00 0.00 C ATOM 90 O TYR A 6 17.962 12.548 6.002 1.00 0.00 O ATOM 91 CB TYR A 6 19.592 14.508 4.373 1.00 0.00 C ATOM 92 CG TYR A 6 20.772 14.738 5.299 1.00 0.00 C ATOM 93 CD1 TYR A 6 22.085 14.676 4.798 1.00 0.00 C ATOM 94 CD2 TYR A 6 20.559 14.919 6.680 1.00 0.00 C ATOM 95 CE1 TYR A 6 23.179 14.801 5.672 1.00 0.00 C ATOM 96 CE2 TYR A 6 21.653 15.042 7.553 1.00 0.00 C ATOM 97 CZ TYR A 6 22.964 14.980 7.050 1.00 0.00 C ATOM 98 OH TYR A 6 24.029 15.094 7.896 1.00 0.00 O ATOM 0 H TYR A 6 17.379 13.548 3.540 1.00 0.00 H new ATOM 0 HA TYR A 6 20.161 12.561 3.613 1.00 0.00 H new ATOM 0 HB2 TYR A 6 19.779 15.018 3.428 1.00 0.00 H new ATOM 0 HB3 TYR A 6 18.705 14.965 4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 6 22.253 14.532 3.741 1.00 0.00 H new ATOM 0 HD2 TYR A 6 19.552 14.963 7.068 1.00 0.00 H new ATOM 0 HE1 TYR A 6 24.186 14.759 5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 6 21.487 15.184 8.611 1.00 0.00 H new ATOM 0 HH TYR A 6 23.706 15.214 8.814 1.00 0.00 H new ATOM 108 N PRO A 7 19.932 11.462 5.918 1.00 0.00 N ATOM 109 CA PRO A 7 21.128 10.957 5.245 1.00 0.00 C ATOM 110 C PRO A 7 20.769 10.048 4.069 1.00 0.00 C ATOM 111 O PRO A 7 21.412 10.065 3.022 1.00 0.00 O ATOM 112 CB PRO A 7 21.900 10.180 6.313 1.00 0.00 C ATOM 113 CG PRO A 7 20.833 9.754 7.319 1.00 0.00 C ATOM 114 CD PRO A 7 19.799 10.873 7.243 1.00 0.00 C ATOM 0 HA PRO A 7 21.718 11.772 4.826 1.00 0.00 H new ATOM 0 HB2 PRO A 7 22.410 9.317 5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 7 22.663 10.801 6.782 1.00 0.00 H new ATOM 0 HG2 PRO A 7 20.399 8.789 7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 7 21.245 9.657 8.323 1.00 0.00 H new ATOM 0 HD2 PRO A 7 18.793 10.484 7.396 1.00 0.00 H new ATOM 0 HD3 PRO A 7 19.974 11.618 8.019 1.00 0.00 H new ATOM 122 N SER A 8 19.715 9.270 4.289 1.00 0.00 N ATOM 123 CA SER A 8 19.052 8.374 3.354 1.00 0.00 C ATOM 124 C SER A 8 17.570 8.359 3.752 1.00 0.00 C ATOM 125 O SER A 8 17.210 8.889 4.804 1.00 0.00 O ATOM 126 CB SER A 8 19.699 6.986 3.470 1.00 0.00 C ATOM 127 OG SER A 8 19.438 6.607 4.807 1.00 0.00 O ATOM 0 H SER A 8 19.266 9.250 5.205 1.00 0.00 H new ATOM 0 HA SER A 8 19.146 8.690 2.315 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.264 6.281 2.761 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.769 7.024 3.266 1.00 0.00 H new ATOM 132 N ASP A 9 16.701 7.761 2.930 1.00 0.00 N ATOM 133 CA ASP A 9 15.267 7.768 3.178 1.00 0.00 C ATOM 134 C ASP A 9 14.879 6.965 4.421 1.00 0.00 C ATOM 135 O ASP A 9 13.870 7.279 5.050 1.00 0.00 O ATOM 136 CB ASP A 9 14.531 7.257 1.933 1.00 0.00 C ATOM 137 CG ASP A 9 14.605 8.244 0.765 1.00 0.00 C ATOM 138 OD1 ASP A 9 15.630 8.905 0.599 1.00 0.00 O ATOM 0 H ASP A 9 16.975 7.264 2.082 1.00 0.00 H new ATOM 0 HA ASP A 9 14.967 8.796 3.380 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.960 6.303 1.627 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.486 7.071 2.183 1.00 0.00 H new ATOM 143 N SER A 10 15.666 5.940 4.768 1.00 0.00 N ATOM 144 CA SER A 10 15.347 5.027 5.866 1.00 0.00 C ATOM 145 C SER A 10 16.578 4.471 6.599 1.00 0.00 C ATOM 146 O SER A 10 16.477 3.411 7.215 1.00 0.00 O ATOM 147 CB SER A 10 14.484 3.878 5.317 1.00 0.00 C ATOM 148 OG SER A 10 13.315 4.365 4.694 1.00 0.00 O ATOM 0 H SER A 10 16.542 5.722 4.294 1.00 0.00 H new ATOM 0 HA SER A 10 14.803 5.603 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 10 15.064 3.295 4.601 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.212 3.205 6.130 1.00 0.00 H new ATOM 0 HG SER A 10 12.788 3.612 4.354 1.00 0.00 H new ATOM 154 N ASP A 11 17.718 5.178 6.598 1.00 0.00 N ATOM 155 CA ASP A 11 18.884 4.822 7.390 1.00 0.00 C ATOM 156 C ASP A 11 18.723 5.386 8.807 1.00 0.00 C ATOM 157 O ASP A 11 18.608 4.619 9.762 1.00 0.00 O ATOM 158 CB ASP A 11 20.161 5.348 6.719 1.00 0.00 C ATOM 159 CG ASP A 11 20.094 5.478 5.204 1.00 0.00 C ATOM 160 OD1 ASP A 11 20.611 4.626 4.482 1.00 0.00 O ATOM 0 H ASP A 11 17.848 6.021 6.038 1.00 0.00 H new ATOM 0 HA ASP A 11 18.970 3.737 7.456 1.00 0.00 H new ATOM 0 HB2 ASP A 11 20.397 6.325 7.141 1.00 0.00 H new ATOM 0 HB3 ASP A 11 20.986 4.683 6.974 1.00 0.00 H new ATOM 165 N GLU A 12 18.708 6.722 8.940 1.00 0.00 N ATOM 166 CA GLU A 12 18.534 7.433 10.197 1.00 0.00 C ATOM 167 C GLU A 12 17.811 8.758 9.932 1.00 0.00 C ATOM 168 O GLU A 12 17.202 8.918 8.876 1.00 0.00 O ATOM 169 CB GLU A 12 19.922 7.650 10.846 1.00 0.00 C ATOM 170 CG GLU A 12 19.840 7.517 12.370 1.00 0.00 C ATOM 171 CD GLU A 12 21.190 7.801 13.024 1.00 0.00 C ATOM 172 OE1 GLU A 12 21.348 8.846 13.653 1.00 0.00 O ATOM 173 OE2 GLU A 12 22.148 6.843 12.860 1.00 0.00 O ATOM 0 H GLU A 12 18.821 7.349 8.143 1.00 0.00 H new ATOM 0 HA GLU A 12 17.923 6.854 10.890 1.00 0.00 H new ATOM 0 HB2 GLU A 12 20.630 6.922 10.451 1.00 0.00 H new ATOM 0 HB3 GLU A 12 20.300 8.638 10.583 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.093 8.209 12.758 1.00 0.00 H new ATOM 0 HG3 GLU A 12 19.510 6.512 12.632 1.00 0.00 H new TER 181 GLU A 12 CONECT 38 137 CONECT 127 159 CONECT 137 38 CONECT 159 127 END