USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER COAGULATION FACTOR 30-JUN-96 1FAC TITLE COAGULATION FACTOR VIII, NMR, 1 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: COAGULATION FACTOR VIII; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS COAGULATION FACTOR EXPDTA SOLUTION NMR AUTHOR S.VEERARAGHAVAN,J.D.BALEJA,G.E.GILBERT REVDAT 2 24-FEB-09 1FAC 1 VERSN REVDAT 1 11-JAN-97 1FAC 0 JRNL AUTH S.VEERARAGHAVAN,J.D.BALEJA,G.E.GILBERT JRNL TITL STRUCTURE AND TOPOGRAPHY OF THE MEMBRANE-BINDING JRNL TITL 2 C2 DOMAIN OF FACTOR VIII IN THE PRESENCE OF JRNL TITL 3 DODECYLPHOSPHOCHOLINE MICELLES. JRNL REF BIOCHEM.J. V. 332 549 1998 JRNL REFN ISSN 0264-6021 JRNL PMID 9601086 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : INSIGHT II II REMARK 3 AUTHORS : BIOSYM REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1FAC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308.3 REMARK 210 PH : 4.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, TOCSY, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : BRUKER AMX-500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRCHITECT OF INSIGHT II II REMARK 210 METHOD USED : DISTANCE GEOMETRY/ SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 34 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY 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 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 20 CD GLU A 20 OE1 0.109 REMARK 500 REMARK 500 REMARK: NULL 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. = 4.0 DEGREES REMARK 500 ARG A 5 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 ARG A 18 NE - CZ - NH1 ANGL. DEV. = 4.1 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 5 -62.21 -154.30 REMARK 500 REMARK 500 REMARK: NULL DBREF 1FAC A 1 21 UNP P00451 FA8_HUMAN 2322 2342 SEQRES 1 A 21 THR ARG TYR LEU ARG ILE HIS PRO GLN SER TRP VAL HIS SEQRES 2 A 21 GLN ILE ALA LEU ARG MET GLU VAL HELIX 1 1 TRP A 11 ARG A 18 5 8 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 THR N :NH3+ -116:sc= 0.0648 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 51:sc= -1.38 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 9 GLN : amide:sc= -0.98 K(o=-0.98,f=-2.8!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.9!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 13.134 7.031 0.274 1.00 0.00 N ATOM 2 CA THR A 1 11.927 6.220 0.409 1.00 0.00 C ATOM 3 C THR A 1 11.205 6.539 1.697 1.00 0.00 C ATOM 4 O THR A 1 11.756 7.165 2.610 1.00 0.00 O ATOM 5 CB THR A 1 12.278 4.696 0.334 1.00 0.00 C ATOM 6 OG1 THR A 1 11.098 3.906 0.412 1.00 0.00 O ATOM 7 CG2 THR A 1 13.186 4.147 1.456 1.00 0.00 C ATOM 0 H1 THR A 1 13.040 7.659 -0.550 1.00 0.00 H new ATOM 0 H2 THR A 1 13.265 7.604 1.132 1.00 0.00 H new ATOM 0 H3 THR A 1 13.957 6.409 0.144 1.00 0.00 H new ATOM 0 HA THR A 1 11.261 6.461 -0.420 1.00 0.00 H new ATOM 0 HB THR A 1 12.811 4.625 -0.614 1.00 0.00 H new ATOM 0 HG1 THR A 1 10.446 4.226 -0.246 1.00 0.00 H new ATOM 0 HG21 THR A 1 13.358 3.083 1.297 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.140 4.675 1.443 1.00 0.00 H new ATOM 0 HG23 THR A 1 12.702 4.296 2.421 1.00 0.00 H new ATOM 8 N ARG A 2 9.965 6.096 1.801 1.00 0.00 N ATOM 9 CA ARG A 2 9.228 6.176 3.061 1.00 0.00 C ATOM 10 C ARG A 2 8.507 4.884 3.369 1.00 0.00 C ATOM 11 O ARG A 2 7.315 4.872 3.700 1.00 0.00 O ATOM 12 CB ARG A 2 8.235 7.370 2.987 1.00 0.00 C ATOM 13 CG ARG A 2 7.399 7.610 4.273 1.00 0.00 C ATOM 14 CD ARG A 2 6.672 8.960 4.260 1.00 0.00 C ATOM 15 NE ARG A 2 7.531 9.952 3.564 1.00 0.00 N ATOM 16 CZ ARG A 2 8.555 10.599 4.105 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.947 10.452 5.336 1.00 0.00 N ATOM 18 NH2 ARG A 2 9.198 11.424 3.357 1.00 0.00 N ATOM 0 H ARG A 2 9.443 5.676 1.032 1.00 0.00 H new ATOM 0 HA ARG A 2 9.934 6.339 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.797 8.277 2.763 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.552 7.204 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.668 6.809 4.381 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.055 7.563 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.712 8.868 3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.464 9.288 5.278 1.00 0.00 H new ATOM 0 HE ARG A 2 7.315 10.153 2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.457 9.805 5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.745 10.984 5.684 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.914 11.560 2.387 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.992 11.942 3.734 1.00 0.00 H new ATOM 19 N TYR A 3 9.205 3.770 3.255 1.00 0.00 N ATOM 20 CA TYR A 3 8.631 2.461 3.554 1.00 0.00 C ATOM 21 C TYR A 3 8.811 2.076 5.004 1.00 0.00 C ATOM 22 O TYR A 3 8.542 0.925 5.390 1.00 0.00 O ATOM 23 CB TYR A 3 9.305 1.357 2.685 1.00 0.00 C ATOM 24 CG TYR A 3 8.988 1.371 1.185 1.00 0.00 C ATOM 25 CD1 TYR A 3 8.647 2.560 0.534 1.00 0.00 C ATOM 26 CD2 TYR A 3 9.030 0.176 0.458 1.00 0.00 C ATOM 27 CE1 TYR A 3 8.406 2.561 -0.839 1.00 0.00 C ATOM 28 CE2 TYR A 3 8.700 0.166 -0.895 1.00 0.00 C ATOM 29 CZ TYR A 3 8.420 1.364 -1.549 1.00 0.00 C ATOM 30 OH TYR A 3 8.163 1.363 -2.891 1.00 0.00 O ATOM 0 H TYR A 3 10.179 3.741 2.955 1.00 0.00 H new ATOM 0 HA TYR A 3 7.567 2.536 3.332 1.00 0.00 H new ATOM 0 HB2 TYR A 3 10.385 1.442 2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 3 9.015 0.385 3.085 1.00 0.00 H new ATOM 0 HD1 TYR A 3 8.570 3.479 1.096 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.319 -0.742 0.948 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.208 3.491 -1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 3 8.661 -0.768 -1.436 1.00 0.00 H new ATOM 0 HH TYR A 3 8.214 0.446 -3.233 1.00 0.00 H new ATOM 31 N LEU A 4 9.282 2.983 5.837 1.00 0.00 N ATOM 32 CA LEU A 4 9.449 2.720 7.265 1.00 0.00 C ATOM 33 C LEU A 4 8.393 3.441 8.069 1.00 0.00 C ATOM 34 O LEU A 4 8.654 3.972 9.153 1.00 0.00 O ATOM 35 CB LEU A 4 10.875 3.122 7.739 1.00 0.00 C ATOM 36 CG LEU A 4 12.070 2.915 6.770 1.00 0.00 C ATOM 37 CD1 LEU A 4 13.165 3.982 6.944 1.00 0.00 C ATOM 38 CD2 LEU A 4 12.677 1.519 6.971 1.00 0.00 C ATOM 0 H LEU A 4 9.561 3.922 5.551 1.00 0.00 H new ATOM 0 HA LEU A 4 9.328 1.649 7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.848 4.178 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.089 2.565 8.651 1.00 0.00 H new ATOM 0 HG LEU A 4 11.677 3.011 5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.976 3.789 6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.745 4.969 6.751 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.551 3.945 7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.514 1.384 6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.028 1.419 7.998 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.920 0.761 6.772 1.00 0.00 H new ATOM 39 N ARG A 5 7.184 3.489 7.542 1.00 0.00 N ATOM 40 CA ARG A 5 6.126 4.317 8.118 1.00 0.00 C ATOM 41 C ARG A 5 4.754 3.774 7.785 1.00 0.00 C ATOM 42 O ARG A 5 3.961 3.418 8.661 1.00 0.00 O ATOM 43 CB ARG A 5 6.296 5.769 7.583 1.00 0.00 C ATOM 44 CG ARG A 5 7.679 6.407 7.878 1.00 0.00 C ATOM 45 CD ARG A 5 7.623 7.793 8.531 1.00 0.00 C ATOM 46 NE ARG A 5 8.001 7.645 9.962 1.00 0.00 N ATOM 47 CZ ARG A 5 9.180 7.231 10.405 1.00 0.00 C ATOM 48 NH1 ARG A 5 10.177 6.899 9.639 1.00 0.00 N ATOM 49 NH2 ARG A 5 9.342 7.155 11.678 1.00 0.00 N ATOM 0 H ARG A 5 6.904 2.965 6.713 1.00 0.00 H new ATOM 0 HA ARG A 5 6.210 4.309 9.205 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.134 5.767 6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.520 6.397 8.021 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.241 5.737 8.529 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.235 6.484 6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.303 8.479 8.027 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.622 8.215 8.443 1.00 0.00 H new ATOM 0 HE ARG A 5 7.295 7.881 10.660 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.080 6.949 8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.056 6.589 10.052 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.579 7.409 12.305 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.234 6.841 12.061 1.00 0.00 H new ATOM 50 N ILE A 6 4.442 3.734 6.501 1.00 0.00 N ATOM 51 CA ILE A 6 3.228 3.092 6.007 1.00 0.00 C ATOM 52 C ILE A 6 2.950 1.773 6.700 1.00 0.00 C ATOM 53 O ILE A 6 3.773 0.854 6.696 1.00 0.00 O ATOM 54 CB ILE A 6 3.266 2.891 4.431 1.00 0.00 C ATOM 55 CG1 ILE A 6 2.114 1.984 3.883 1.00 0.00 C ATOM 56 CG2 ILE A 6 4.624 2.322 3.915 1.00 0.00 C ATOM 57 CD1 ILE A 6 0.716 2.636 3.864 1.00 0.00 C ATOM 0 H ILE A 6 5.021 4.145 5.768 1.00 0.00 H new ATOM 0 HA ILE A 6 2.409 3.770 6.246 1.00 0.00 H new ATOM 0 HB ILE A 6 3.129 3.902 4.047 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.367 1.676 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.067 1.079 4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.583 2.209 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.429 3.008 4.178 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.810 1.351 4.374 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.011 1.927 3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.432 2.918 4.878 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.737 3.524 3.233 1.00 0.00 H new ATOM 58 N HIS A 7 1.763 1.648 7.263 1.00 0.00 N ATOM 59 CA HIS A 7 1.265 0.353 7.733 1.00 0.00 C ATOM 60 C HIS A 7 0.844 -0.478 6.540 1.00 0.00 C ATOM 61 O HIS A 7 -0.097 -0.111 5.813 1.00 0.00 O ATOM 62 CB HIS A 7 0.069 0.640 8.656 1.00 0.00 C ATOM 63 CG HIS A 7 0.299 1.820 9.556 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.433 3.008 9.539 1.00 0.00 N ATOM 65 CD2 HIS A 7 1.290 1.851 10.527 1.00 0.00 C ATOM 66 CE1 HIS A 7 0.188 3.675 10.530 1.00 0.00 C ATOM 67 NE2 HIS A 7 1.222 3.062 11.167 1.00 0.00 N ATOM 0 H HIS A 7 1.119 2.425 7.410 1.00 0.00 H new ATOM 0 HA HIS A 7 2.029 -0.204 8.276 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -0.818 0.819 8.049 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -0.134 -0.241 9.264 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.993 1.059 10.741 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.126 4.669 10.811 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.801 3.414 11.929 1.00 0.00 H new ATOM 68 N PRO A 8 1.534 -1.573 6.293 1.00 0.00 N ATOM 69 CA PRO A 8 1.398 -2.454 5.043 1.00 0.00 C ATOM 70 C PRO A 8 0.201 -3.371 4.934 1.00 0.00 C ATOM 71 O PRO A 8 -0.266 -3.659 3.815 1.00 0.00 O ATOM 72 CB PRO A 8 2.649 -3.328 5.032 1.00 0.00 C ATOM 73 CG PRO A 8 2.846 -3.555 6.540 1.00 0.00 C ATOM 74 CD PRO A 8 2.599 -2.165 7.137 1.00 0.00 C ATOM 0 HA PRO A 8 1.266 -1.766 4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.498 -4.261 4.489 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.501 -2.826 4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.145 -4.292 6.931 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.849 -3.918 6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.286 -2.232 8.179 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.504 -1.558 7.114 1.00 0.00 H new ATOM 75 N GLN A 9 -0.300 -3.893 6.035 1.00 0.00 N ATOM 76 CA GLN A 9 -1.273 -4.987 6.002 1.00 0.00 C ATOM 77 C GLN A 9 -2.540 -4.612 5.272 1.00 0.00 C ATOM 78 O GLN A 9 -2.921 -5.261 4.265 1.00 0.00 O ATOM 79 CB GLN A 9 -1.550 -5.475 7.446 1.00 0.00 C ATOM 80 CG GLN A 9 -2.808 -6.396 7.614 1.00 0.00 C ATOM 81 CD GLN A 9 -4.182 -5.758 7.853 1.00 0.00 C ATOM 82 OE1 GLN A 9 -4.282 -4.641 8.335 1.00 0.00 O ATOM 83 NE2 GLN A 9 -5.271 -6.424 7.565 1.00 0.00 N ATOM 0 H GLN A 9 -0.053 -3.581 6.974 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.845 -5.811 5.432 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.674 -6.016 7.803 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.670 -4.603 8.089 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.885 -7.012 6.718 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.611 -7.070 8.448 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.206 -7.359 7.162 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.185 -6.009 7.744 1.00 0.00 H new ATOM 84 N SER A 10 -3.250 -3.587 5.701 1.00 0.00 N ATOM 85 CA SER A 10 -4.577 -3.271 5.163 1.00 0.00 C ATOM 86 C SER A 10 -4.487 -2.476 3.873 1.00 0.00 C ATOM 87 O SER A 10 -5.424 -2.405 3.073 1.00 0.00 O ATOM 88 CB SER A 10 -5.437 -2.531 6.217 1.00 0.00 C ATOM 89 OG SER A 10 -4.952 -1.215 6.507 1.00 0.00 O ATOM 0 H SER A 10 -2.933 -2.947 6.429 1.00 0.00 H new ATOM 0 HA SER A 10 -5.068 -4.215 4.926 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.464 -2.463 5.858 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.458 -3.116 7.137 1.00 0.00 H new ATOM 0 HG SER A 10 -5.531 -0.793 7.175 1.00 0.00 H new ATOM 90 N TRP A 11 -3.356 -1.831 3.666 1.00 0.00 N ATOM 91 CA TRP A 11 -3.147 -0.866 2.584 1.00 0.00 C ATOM 92 C TRP A 11 -3.075 -1.536 1.233 1.00 0.00 C ATOM 93 O TRP A 11 -3.380 -0.922 0.199 1.00 0.00 O ATOM 94 CB TRP A 11 -1.810 -0.110 2.859 1.00 0.00 C ATOM 95 CG TRP A 11 -1.515 1.217 2.147 1.00 0.00 C ATOM 96 CD1 TRP A 11 -1.975 2.483 2.566 1.00 0.00 C ATOM 97 CD2 TRP A 11 -0.667 1.454 1.086 1.00 0.00 C ATOM 98 NE1 TRP A 11 -1.410 3.518 1.797 1.00 0.00 N ATOM 99 CE2 TRP A 11 -0.591 2.856 0.896 1.00 0.00 C ATOM 100 CE3 TRP A 11 0.066 0.572 0.251 1.00 0.00 C ATOM 101 CZ2 TRP A 11 0.303 3.390 -0.058 1.00 0.00 C ATOM 102 CZ3 TRP A 11 0.932 1.123 -0.696 1.00 0.00 C ATOM 103 CH2 TRP A 11 1.020 2.511 -0.874 1.00 0.00 C ATOM 0 H TRP A 11 -2.533 -1.960 4.254 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.993 -0.179 2.562 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.760 0.080 3.931 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.996 -0.794 2.619 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.673 2.639 3.375 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.567 4.522 1.883 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.043 -0.498 0.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.430 4.458 -0.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.544 0.470 -1.301 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.652 2.907 -1.655 1.00 0.00 H new ATOM 104 N VAL A 12 -2.640 -2.782 1.190 1.00 0.00 N ATOM 105 CA VAL A 12 -2.347 -3.454 -0.075 1.00 0.00 C ATOM 106 C VAL A 12 -3.603 -3.787 -0.853 1.00 0.00 C ATOM 107 O VAL A 12 -3.549 -4.003 -2.072 1.00 0.00 O ATOM 108 CB VAL A 12 -1.515 -4.769 0.203 1.00 0.00 C ATOM 109 CG1 VAL A 12 -1.581 -5.873 -0.889 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.006 -4.514 0.435 1.00 0.00 C ATOM 0 H VAL A 12 -2.479 -3.356 2.018 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.763 -2.767 -0.687 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.017 -5.123 1.104 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.971 -6.723 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.614 -6.196 -1.018 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.204 -5.476 -1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.499 -5.462 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.423 -4.040 -0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.124 -3.860 1.297 1.00 0.00 H new ATOM 111 N HIS A 13 -4.731 -3.887 -0.176 1.00 0.00 N ATOM 112 CA HIS A 13 -5.967 -4.344 -0.811 1.00 0.00 C ATOM 113 C HIS A 13 -6.826 -3.198 -1.295 1.00 0.00 C ATOM 114 O HIS A 13 -8.028 -3.358 -1.552 1.00 0.00 O ATOM 115 CB HIS A 13 -6.718 -5.160 0.256 1.00 0.00 C ATOM 116 CG HIS A 13 -7.116 -6.514 -0.258 1.00 0.00 C ATOM 117 ND1 HIS A 13 -6.539 -7.728 0.106 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.132 -6.691 -1.186 1.00 0.00 C ATOM 119 CE1 HIS A 13 -7.273 -8.566 -0.651 1.00 0.00 C ATOM 120 NE2 HIS A 13 -8.239 -8.033 -1.447 1.00 0.00 N ATOM 0 H HIS A 13 -4.824 -3.660 0.814 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.735 -4.936 -1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.086 -5.276 1.137 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.607 -4.615 0.572 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.733 -5.909 -1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.099 -9.632 -0.627 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.881 -8.511 -2.079 1.00 0.00 H new ATOM 121 N GLN A 14 -6.236 -2.031 -1.460 1.00 0.00 N ATOM 122 CA GLN A 14 -6.892 -0.908 -2.129 1.00 0.00 C ATOM 123 C GLN A 14 -6.134 -0.522 -3.381 1.00 0.00 C ATOM 124 O GLN A 14 -6.703 -0.051 -4.369 1.00 0.00 O ATOM 125 CB GLN A 14 -6.972 0.283 -1.151 1.00 0.00 C ATOM 126 CG GLN A 14 -5.754 0.443 -0.173 1.00 0.00 C ATOM 127 CD GLN A 14 -6.044 0.745 1.304 1.00 0.00 C ATOM 128 OE1 GLN A 14 -5.364 1.529 1.944 1.00 0.00 O ATOM 129 NE2 GLN A 14 -7.073 0.173 1.884 1.00 0.00 N ATOM 0 H GLN A 14 -5.290 -1.827 -1.137 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.900 -1.199 -2.425 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.071 1.200 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -7.880 0.182 -0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.169 -0.476 -0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.121 1.242 -0.558 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.652 -0.485 1.362 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.294 0.387 2.857 1.00 0.00 H new ATOM 130 N ILE A 15 -4.831 -0.732 -3.358 1.00 0.00 N ATOM 131 CA ILE A 15 -3.998 -0.574 -4.547 1.00 0.00 C ATOM 132 C ILE A 15 -4.240 -1.697 -5.529 1.00 0.00 C ATOM 133 O ILE A 15 -4.470 -1.480 -6.721 1.00 0.00 O ATOM 134 CB ILE A 15 -2.465 -0.453 -4.168 1.00 0.00 C ATOM 135 CG1 ILE A 15 -2.106 0.743 -3.228 1.00 0.00 C ATOM 136 CG2 ILE A 15 -1.541 -0.374 -5.424 1.00 0.00 C ATOM 137 CD1 ILE A 15 -3.284 1.401 -2.481 1.00 0.00 C ATOM 0 H ILE A 15 -4.318 -1.015 -2.523 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.284 0.359 -5.033 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.282 -1.375 -3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.385 0.393 -2.489 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.608 1.508 -3.823 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.502 -0.292 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.667 -1.274 -6.026 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.809 0.500 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.912 2.217 -1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.000 1.792 -3.204 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.774 0.660 -1.849 1.00 0.00 H new ATOM 138 N ALA A 16 -4.159 -2.924 -5.042 1.00 0.00 N ATOM 139 CA ALA A 16 -4.183 -4.101 -5.909 1.00 0.00 C ATOM 140 C ALA A 16 -5.427 -4.141 -6.771 1.00 0.00 C ATOM 141 O ALA A 16 -5.422 -4.655 -7.893 1.00 0.00 O ATOM 142 CB ALA A 16 -4.049 -5.345 -5.013 1.00 0.00 C ATOM 0 H ALA A 16 -4.076 -3.136 -4.048 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.350 -4.067 -6.611 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.064 -6.242 -5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.109 -5.298 -4.464 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.880 -5.377 -4.308 1.00 0.00 H new ATOM 143 N LEU A 17 -6.520 -3.627 -6.241 1.00 0.00 N ATOM 144 CA LEU A 17 -7.817 -3.718 -6.906 1.00 0.00 C ATOM 145 C LEU A 17 -7.933 -2.683 -8.001 1.00 0.00 C ATOM 146 O LEU A 17 -8.558 -2.905 -9.042 1.00 0.00 O ATOM 147 CB LEU A 17 -8.974 -3.570 -5.877 1.00 0.00 C ATOM 148 CG LEU A 17 -8.991 -4.517 -4.647 1.00 0.00 C ATOM 149 CD1 LEU A 17 -9.897 -3.941 -3.550 1.00 0.00 C ATOM 150 CD2 LEU A 17 -9.446 -5.943 -4.999 1.00 0.00 C ATOM 0 H LEU A 17 -6.541 -3.138 -5.346 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.896 -4.703 -7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.961 -2.545 -5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.914 -3.703 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.964 -4.585 -4.287 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.902 -4.613 -2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.522 -2.964 -3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.912 -3.836 -3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.438 -6.560 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.456 -5.912 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.767 -6.370 -5.738 1.00 0.00 H new ATOM 151 N ARG A 18 -7.340 -1.526 -7.775 1.00 0.00 N ATOM 152 CA ARG A 18 -7.383 -0.426 -8.736 1.00 0.00 C ATOM 153 C ARG A 18 -6.368 -0.591 -9.844 1.00 0.00 C ATOM 154 O ARG A 18 -6.499 0.001 -10.926 1.00 0.00 O ATOM 155 CB ARG A 18 -7.158 0.908 -7.967 1.00 0.00 C ATOM 156 CG ARG A 18 -6.800 2.127 -8.858 1.00 0.00 C ATOM 157 CD ARG A 18 -6.889 3.457 -8.097 1.00 0.00 C ATOM 158 NE ARG A 18 -8.285 3.956 -8.188 1.00 0.00 N ATOM 159 CZ ARG A 18 -8.807 4.922 -7.444 1.00 0.00 C ATOM 160 NH1 ARG A 18 -8.160 5.567 -6.519 1.00 0.00 N ATOM 161 NH2 ARG A 18 -10.036 5.236 -7.657 1.00 0.00 N ATOM 0 H ARG A 18 -6.816 -1.317 -6.926 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.360 -0.421 -9.220 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.061 1.142 -7.404 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.359 0.761 -7.241 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.790 2.003 -9.249 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.473 2.157 -9.715 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.603 3.317 -7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.198 4.184 -8.522 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.893 3.519 -8.881 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.184 5.340 -6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.628 6.300 -5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.570 4.748 -8.376 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.477 5.973 -7.107 1.00 0.00 H new ATOM 162 N MET A 19 -5.326 -1.365 -9.607 1.00 0.00 N ATOM 163 CA MET A 19 -4.191 -1.444 -10.523 1.00 0.00 C ATOM 164 C MET A 19 -4.212 -2.723 -11.326 1.00 0.00 C ATOM 165 O MET A 19 -3.169 -3.239 -11.751 1.00 0.00 O ATOM 166 CB MET A 19 -2.865 -1.312 -9.715 1.00 0.00 C ATOM 167 CG MET A 19 -2.316 0.130 -9.601 1.00 0.00 C ATOM 168 SD MET A 19 -3.520 1.141 -8.712 1.00 0.00 S ATOM 169 CE MET A 19 -2.754 2.747 -8.973 1.00 0.00 C ATOM 0 H MET A 19 -5.237 -1.956 -8.780 1.00 0.00 H new ATOM 0 HA MET A 19 -4.261 -0.622 -11.236 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.027 -1.705 -8.711 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.106 -1.939 -10.184 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.361 0.130 -9.075 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.134 0.544 -10.593 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.355 3.519 -8.493 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.753 2.747 -8.543 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.689 2.950 -10.042 1.00 0.00 H new ATOM 170 N GLU A 20 -5.395 -3.247 -11.586 1.00 0.00 N ATOM 171 CA GLU A 20 -5.560 -4.371 -12.505 1.00 0.00 C ATOM 172 C GLU A 20 -4.786 -5.579 -12.027 1.00 0.00 C ATOM 173 O GLU A 20 -4.263 -6.365 -12.822 1.00 0.00 O ATOM 174 CB GLU A 20 -5.091 -3.924 -13.918 1.00 0.00 C ATOM 175 CG GLU A 20 -5.340 -2.432 -14.317 1.00 0.00 C ATOM 176 CD GLU A 20 -6.735 -1.842 -14.094 1.00 0.00 C ATOM 177 OE1 GLU A 20 -7.742 -2.747 -14.236 1.00 0.00 O ATOM 178 OE2 GLU A 20 -6.923 -0.666 -13.813 1.00 0.00 O ATOM 0 H GLU A 20 -6.266 -2.913 -11.173 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.609 -4.663 -12.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.022 -4.120 -13.996 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.586 -4.557 -14.654 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.628 -1.818 -13.766 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.100 -2.327 -15.375 1.00 0.00 H new ATOM 179 N VAL A 21 -4.731 -5.761 -10.722 1.00 0.00 N ATOM 180 CA VAL A 21 -3.973 -6.844 -10.100 1.00 0.00 C ATOM 181 C VAL A 21 -2.608 -6.994 -10.730 1.00 0.00 C ATOM 182 O VAL A 21 -1.684 -6.142 -10.532 1.00 0.00 O ATOM 183 CB VAL A 21 -4.799 -8.191 -10.187 1.00 0.00 C ATOM 184 CG1 VAL A 21 -5.221 -8.663 -11.607 1.00 0.00 C ATOM 185 CG2 VAL A 21 -4.082 -9.407 -9.551 1.00 0.00 C ATOM 186 OXT VAL A 21 -2.368 -7.993 -11.476 1.00 0.00 O ATOM 0 H VAL A 21 -5.213 -5.160 -10.053 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.812 -6.599 -9.050 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.688 -7.895 -9.630 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.780 -9.596 -11.529 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.848 -7.902 -12.072 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.332 -8.823 -12.217 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.710 -10.292 -9.650 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.133 -9.577 -10.060 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.897 -9.209 -8.495 1.00 0.00 H new TER 187 VAL A 21 END