USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) HEADER COAGULATION INHIBITOR 09-JAN-90 6HIR TITLE SOLUTION STRUCTURE OF RECOMBINANT HIRUDIN AND THE LYS-47 TITLE 2 (RIGHT ARROW) GLU MUTANT. A NUCLEAR MAGNETIC RESONANCE AND TITLE 3 HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING TITLE 4 STUDY COMPND MOL_ID: 1; COMPND 2 MOLECULE: HIRUDIN VARIANT-1; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; SOURCE 3 ORGANISM_COMMON: MEDICINAL LEECH; SOURCE 4 ORGANISM_TAXID: 6421 KEYWDS COAGULATION INHIBITOR EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,A.M.GRONENBORN REVDAT 3 24-FEB-09 6HIR 1 VERSN REVDAT 2 01-APR-03 6HIR 1 JRNL REVDAT 1 15-JAN-90 6HIR 0 JRNL AUTH P.J.FOLKERS,G.M.CLORE,P.C.DRISCOLL,J.DODT,S.KOHLER, JRNL AUTH 2 A.M.GRONENBORN JRNL TITL SOLUTION STRUCTURE OF RECOMBINANT HIRUDIN AND THE JRNL TITL 2 LYS-47----GLU MUTANT: A NUCLEAR MAGNETIC RESONANCE JRNL TITL 3 AND HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED JRNL TITL 4 ANNEALING STUDY. JRNL REF BIOCHEMISTRY V. 28 2601 1989 JRNL REFN ISSN 0006-2960 JRNL PMID 2567183 JRNL DOI 10.1021/BI00432A038 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE METHOD USED TO DETERMINE AND REFINE THE REMARK 3 STRUCTURE IS THE HYBRID METRIC MATRIX DISTANCE REMARK 3 GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD REMARK 3 (M.NILGES, G.M.CLORE, A.M. GRONENBORN, FEBS LETT. 229, REMARK 3 317-324 (1988)) USING THE PROGRAM XPLOR (A.T. BRUENGER, REMARK 3 YALE UNIVERSITY, CT 06511). REMARK 3 REMARK 3 STRUCTURAL STATISTICS REMARK 3 REMARK 3 RMS DEVIATION FROM EXPERIMENTAL RESTRAINTS *(1)* REMARK 3 REMARK 3 RESTRAINT TYPE NUMBER OF RESTRAINTS RMS (ANGSTROMS) REMARK 3 REMARK 3 ALL 677 0.071 REMARK 3 INTERRESIDUE REMARK 3 SHORT RANGE 234 0.083 REMARK 3 INTERRESIDUE REMARK 3 LONG RANGE 199 0.068 REMARK 3 INTRARESIDUE 228 0.062 REMARK 3 HBOND *(2)* 16 0.039 REMARK 3 REMARK 3 POTENTIAL ENERGY TERMS REMARK 3 REMARK 3 TYPE ENERGY (KCAL/MOL) REMARK 3 REMARK 3 F(NOE) *(3)* 170 REMARK 3 F(TOR) *(4)* 16 REMARK 3 F(REPEL) *(5)* 49 REMARK 3 REMARK 3 LENNARD-JONES VAN DER WAALS ENERGY (E(L-J)) CALCULATED REMARK 3 USING THE *CHARMM* EMPIRICAL ENERGY FUNCTION IS REMARK 3 -73 KCAL/MOL. REMARK 3 REMARK 3 DEVIATIONS FROM IDEALIZED GEOMETRY *(6)* REMARK 3 REMARK 3 TYPE TOTAL NUMBER RMS DEVIATION REMARK 3 REMARK 3 BONDS 669 0.011 (ANGSTROMS) REMARK 3 ANGLES 1208 3.177 (DEGREES) REMARK 3 IMPROPERS 132 0.419 (DEGREES) REMARK 3 REMARK 3 NOTES. REMARK 3 *(1)* THE RMS DEVIATION FROM THE EXPERIMENTAL RESTRAINTS REMARK 3 ARE CALCULATED WITH RESPECT TO THE UPPER AND REMARK 3 LOWER LIMITS OF THE DISTANCE RESTRAINTS. NONE OF REMARK 3 THE STRUCTURES EXHIBITED VIOLATIONS GREATER THAN REMARK 3 0.5 ANGSTROMS. REMARK 3 *(2)* FOR EACH BACKBONE HYDROGEN BOND THERE ARE TWO REMARK 3 RESTRAINTS - R(NH-O) .LT. 2.3 ANGSTROMS AND REMARK 3 R(N-O) .LT. 3.3 ANGSTROMS. THE LOWER LIMITS REMARK 3 ARE GIVEN BY THE SUM OF THE VAN DER WAALS RADII REMARK 3 OF THE RELEVANT ATOMS. REMARK 3 *(3)* THE VALUES OF THE SQUARE-WELL NOE POTENTIAL REMARK 3 F(NOE) ARE CALCULATED WITH A FORCE CONSTANT OF REMARK 3 50 KCAL/MOL/ANGSTROM**2. REMARK 3 *(4)* THE VALUES OF F(PHI) ARE CALCULATED WITH A FORCE REMARK 3 CONSTANT OF 200 KCAL/MOL/RAD**2. F(PHI) IS A REMARK 3 SQUARE-WELL DIHEDRAL POTENTIAL WHICH IS USED TO REMARK 3 RESTRICT THE RANGES OF 26 PHI AND 18 CHI1 TORSION REMARK 3 ANGLES. REMARK 3 *(5)* THE VALUE OF THE VAN DER WAALS REPULSION TERM REMARK 3 F(REPEL) IS CALCULATED WITH A FORCE CONSTANT OF REMARK 3 4 KCAL/MOL/ANGSTROM**4 WITH THE HARD SPHERE REMARK 3 VAN DER WAALS RADII SET TO 0.8 TIMES THE STANDARD REMARK 3 VALUES USED IN THE *CHARMM* EMPIRICAL ENERGY REMARK 3 FUNCTION. REMARK 3 *(6)* THE IMPROPER TERMS SERVE TO MAINTAIN PLANARITY REMARK 3 AND APPROPRIATE CHIRALITY. THEY ALSO MAINTAIN THE REMARK 3 PEPTIDE BONDS OF ALL RESIDUES (WITH THE EXCEPTION REMARK 3 OF PROLINES) IN THE TRANS CONFORMATION. IN THE REMARK 3 DYNAMICAL SIMULATED ANNEALING CALCULATIONS, THE REMARK 3 RESTRAINTS FOR THE DISULFIDE BRIDGES ARE INCLUDED REMARK 3 IN THE BOND AND ANGLE TERMS. REMARK 3 REMARK 3 A TOTAL OF 32 STRUCTURES CONSISTENT WITH THE NMR DATA REMARK 3 WERE CALCULATED. THIS ENTRY REPRESENTS THE COORDINATES REMARK 3 OBTAINED BY AVERAGING THE COORDINATES OF THE INDIVIDUAL REMARK 3 STRUCTURES AND SUBJECTING THE RESULTING COORDINATES TO REMARK 3 FURTHER RESTRAINED MINIMIZATION. THE COORDINATES OF THESE REMARK 3 32 STRUCTURES ARE GIVEN IN PROTEIN DATA BANK ENTRY *4HIR*. REMARK 3 REMARK 3 THE THERMAL PARAMETERS GIVEN IN THIS ENTRY REPRESENT THE REMARK 3 ATOMIC RMS DEVIATION OF THE INDIVIDUAL STRUCTURES ABOUT REMARK 3 THE MEAN COORDINATE POSITIONS. REMARK 3 REMARK 3 ONLY RESIDUES 1-49 ARE WELL DEFINED. RESIDUES 50-65 FORM REMARK 3 A DISORDERED C-TERMINAL TAIL. REMARK 4 REMARK 4 6HIR 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) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 SER A 50 REMARK 465 HIS A 51 REMARK 465 ASN A 52 REMARK 465 ASP A 53 REMARK 465 GLY A 54 REMARK 465 ASP A 55 REMARK 465 PHE A 56 REMARK 465 GLU A 57 REMARK 465 GLU A 58 REMARK 465 ILE A 59 REMARK 465 PRO A 60 REMARK 465 GLU A 61 REMARK 465 GLU A 62 REMARK 465 TYR A 63 REMARK 465 LEU A 64 REMARK 465 GLN A 65 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 THR A 7 -11.45 -141.00 REMARK 500 GLN A 11 -171.30 -54.21 REMARK 500 ASN A 12 -69.72 -149.07 REMARK 500 CYS A 14 -150.93 -160.35 REMARK 500 GLN A 24 132.43 -37.63 REMARK 500 LEU A 30 -168.89 -79.01 REMARK 500 SER A 32 -91.06 -67.77 REMARK 500 PRO A 46 -174.15 -54.95 REMARK 500 PRO A 48 -168.88 -60.38 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4HIR RELATED DB: PDB DBREF 6HIR A 1 65 UNP P01050 ITH1_HIRME 1 65 SEQADV 6HIR GLU A 47 UNP P01050 LYS 47 CONFLICT SEQRES 1 A 65 VAL VAL TYR THR ASP CYS THR GLU SER GLY GLN ASN LEU SEQRES 2 A 65 CYS LEU CYS GLU GLY SER ASN VAL CYS GLY GLN GLY ASN SEQRES 3 A 65 LYS CYS ILE LEU GLY SER ASP GLY GLU LYS ASN GLN CYS SEQRES 4 A 65 VAL THR GLY GLU GLY THR PRO GLU PRO GLN SER HIS ASN SEQRES 5 A 65 ASP GLY ASP PHE GLU GLU ILE PRO GLU GLU TYR LEU GLN SHEET 1 A 3 SER A 9 GLN A 11 0 SHEET 2 A 3 LYS A 27 GLY A 31 -1 SHEET 3 A 3 LYS A 36 VAL A 40 -1 SHEET 1 B 2 CYS A 14 CYS A 16 0 SHEET 2 B 2 VAL A 21 CYS A 22 -1 SSBOND *** CYS A 6 CYS A 14 1555 1555 2.02 SSBOND *** CYS A 16 CYS A 28 1555 1555 2.02 SSBOND *** CYS A 22 CYS A 39 1555 1555 2.02 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 VAL N :NH3+ 179:sc= -0.814 (180deg=-0.851) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 108:sc= -0.091 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0621 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0201 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.473 K(o=-0.47,f=-2.1!) USER MOD Single : A 19 SER OG : rot 69:sc= 1.07 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0999 X(o=-0.1,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.95! C(o=-3.3!,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= -0.762 (180deg=-3.08!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= -0.306 (180deg=-0.825) USER MOD Single : A 37 ASN : amide:sc= -4.3! C(o=-4.3!,f=-6!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.607 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.256 5.569 -6.613 1.00 1.99 N ATOM 2 CA VAL A 1 -14.068 5.320 -5.152 1.00 1.58 C ATOM 3 C VAL A 1 -12.593 5.525 -4.785 1.00 1.18 C ATOM 4 O VAL A 1 -11.713 5.250 -5.577 1.00 1.37 O ATOM 5 CB VAL A 1 -14.483 3.892 -4.788 1.00 2.02 C ATOM 6 CG1 VAL A 1 -15.391 3.932 -3.558 1.00 2.47 C ATOM 7 CG2 VAL A 1 -15.250 3.270 -5.959 1.00 2.73 C ATOM 0 H1 VAL A 1 -15.253 5.414 -6.866 1.00 1.99 H new ATOM 0 H2 VAL A 1 -13.991 6.550 -6.835 1.00 1.99 H new ATOM 0 H3 VAL A 1 -13.655 4.917 -7.156 1.00 1.99 H new ATOM 0 HA VAL A 1 -14.693 6.020 -4.598 1.00 1.58 H new ATOM 0 HB VAL A 1 -13.596 3.296 -4.575 1.00 2.02 H new ATOM 0 HG11 VAL A 1 -15.690 2.918 -3.293 1.00 2.47 H new ATOM 0 HG12 VAL A 1 -14.853 4.381 -2.723 1.00 2.47 H new ATOM 0 HG13 VAL A 1 -16.278 4.526 -3.780 1.00 2.47 H new ATOM 0 HG21 VAL A 1 -15.546 2.253 -5.701 1.00 2.73 H new ATOM 0 HG22 VAL A 1 -16.139 3.865 -6.168 1.00 2.73 H new ATOM 0 HG23 VAL A 1 -14.611 3.249 -6.842 1.00 2.73 H new ATOM 19 N VAL A 2 -12.360 6.003 -3.589 1.00 0.94 N ATOM 20 CA VAL A 2 -10.953 6.235 -3.142 1.00 0.81 C ATOM 21 C VAL A 2 -10.741 5.624 -1.756 1.00 0.65 C ATOM 22 O VAL A 2 -11.617 5.672 -0.914 1.00 0.84 O ATOM 23 CB VAL A 2 -10.689 7.737 -3.080 1.00 1.15 C ATOM 24 CG1 VAL A 2 -9.182 7.980 -2.997 1.00 1.46 C ATOM 25 CG2 VAL A 2 -11.238 8.398 -4.344 1.00 1.35 C ATOM 0 H VAL A 2 -13.079 6.242 -2.906 1.00 0.94 H new ATOM 0 HA VAL A 2 -10.267 5.767 -3.848 1.00 0.81 H new ATOM 0 HB VAL A 2 -11.178 8.160 -2.203 1.00 1.15 H new ATOM 0 HG11 VAL A 2 -8.988 9.052 -2.953 1.00 1.46 H new ATOM 0 HG12 VAL A 2 -8.785 7.502 -2.101 1.00 1.46 H new ATOM 0 HG13 VAL A 2 -8.697 7.560 -3.878 1.00 1.46 H new ATOM 0 HG21 VAL A 2 -11.051 9.471 -4.304 1.00 1.35 H new ATOM 0 HG22 VAL A 2 -10.744 7.976 -5.219 1.00 1.35 H new ATOM 0 HG23 VAL A 2 -12.311 8.219 -4.412 1.00 1.35 H new ATOM 35 N TYR A 3 -9.584 5.058 -1.551 1.00 0.55 N ATOM 36 CA TYR A 3 -9.295 4.433 -0.225 1.00 0.44 C ATOM 37 C TYR A 3 -8.549 5.419 0.678 1.00 0.46 C ATOM 38 O TYR A 3 -8.292 6.543 0.296 1.00 0.54 O ATOM 39 CB TYR A 3 -8.438 3.185 -0.435 1.00 0.37 C ATOM 40 CG TYR A 3 -9.309 2.070 -1.019 1.00 0.37 C ATOM 41 CD1 TYR A 3 -10.003 1.213 -0.187 1.00 0.46 C ATOM 42 CD2 TYR A 3 -9.420 1.910 -2.386 1.00 0.49 C ATOM 43 CE1 TYR A 3 -10.789 0.208 -0.714 1.00 0.56 C ATOM 44 CE2 TYR A 3 -10.207 0.904 -2.912 1.00 0.58 C ATOM 45 CZ TYR A 3 -10.897 0.047 -2.080 1.00 0.58 C ATOM 46 OH TYR A 3 -11.686 -0.956 -2.607 1.00 0.71 O ATOM 0 H TYR A 3 -8.831 5.000 -2.236 1.00 0.55 H new ATOM 0 HA TYR A 3 -10.236 4.162 0.254 1.00 0.44 H new ATOM 0 HB2 TYR A 3 -7.610 3.407 -1.108 1.00 0.37 H new ATOM 0 HB3 TYR A 3 -8.002 2.865 0.511 1.00 0.37 H new ATOM 0 HD1 TYR A 3 -9.930 1.330 0.884 1.00 0.46 H new ATOM 0 HD2 TYR A 3 -8.888 2.576 -3.049 1.00 0.49 H new ATOM 0 HE1 TYR A 3 -11.323 -0.457 -0.052 1.00 0.56 H new ATOM 0 HE2 TYR A 3 -10.283 0.788 -3.983 1.00 0.58 H new ATOM 0 HH TYR A 3 -11.647 -0.923 -3.586 1.00 0.71 H new ATOM 56 N THR A 4 -8.216 4.974 1.859 1.00 0.45 N ATOM 57 CA THR A 4 -7.489 5.872 2.804 1.00 0.50 C ATOM 58 C THR A 4 -5.973 5.707 2.634 1.00 0.42 C ATOM 59 O THR A 4 -5.517 5.049 1.720 1.00 0.36 O ATOM 60 CB THR A 4 -7.882 5.505 4.236 1.00 0.61 C ATOM 61 OG1 THR A 4 -7.580 4.119 4.347 1.00 1.20 O ATOM 62 CG2 THR A 4 -9.391 5.606 4.447 1.00 1.01 C ATOM 0 H THR A 4 -8.413 4.036 2.209 1.00 0.45 H new ATOM 0 HA THR A 4 -7.755 6.908 2.594 1.00 0.50 H new ATOM 0 HB THR A 4 -7.373 6.160 4.942 1.00 0.61 H new ATOM 0 HG1 THR A 4 -6.790 4.001 4.915 1.00 1.20 H new ATOM 0 HG21 THR A 4 -9.633 5.338 5.475 1.00 1.01 H new ATOM 0 HG22 THR A 4 -9.718 6.627 4.251 1.00 1.01 H new ATOM 0 HG23 THR A 4 -9.900 4.925 3.765 1.00 1.01 H new ATOM 70 N ASP A 5 -5.226 6.311 3.519 1.00 0.43 N ATOM 71 CA ASP A 5 -3.742 6.197 3.423 1.00 0.38 C ATOM 72 C ASP A 5 -3.255 4.976 4.212 1.00 0.38 C ATOM 73 O ASP A 5 -4.000 4.387 4.970 1.00 0.44 O ATOM 74 CB ASP A 5 -3.106 7.463 3.994 1.00 0.43 C ATOM 75 CG ASP A 5 -4.011 8.662 3.698 1.00 0.51 C ATOM 76 OD1 ASP A 5 -3.965 9.108 2.563 1.00 1.09 O ATOM 77 OD2 ASP A 5 -4.698 9.063 4.623 1.00 1.23 O ATOM 0 H ASP A 5 -5.574 6.872 4.296 1.00 0.43 H new ATOM 0 HA ASP A 5 -3.456 6.078 2.378 1.00 0.38 H new ATOM 0 HB2 ASP A 5 -2.962 7.358 5.069 1.00 0.43 H new ATOM 0 HB3 ASP A 5 -2.121 7.619 3.554 1.00 0.43 H new ATOM 82 N CYS A 6 -2.014 4.624 4.018 1.00 0.34 N ATOM 83 CA CYS A 6 -1.467 3.440 4.744 1.00 0.37 C ATOM 84 C CYS A 6 -0.795 3.870 6.051 1.00 0.41 C ATOM 85 O CYS A 6 -0.551 5.040 6.274 1.00 0.48 O ATOM 86 CB CYS A 6 -0.441 2.742 3.855 1.00 0.36 C ATOM 87 SG CYS A 6 -0.992 1.286 2.937 1.00 1.11 S ATOM 0 H CYS A 6 -1.360 5.098 3.395 1.00 0.34 H new ATOM 0 HA CYS A 6 -2.286 2.761 4.981 1.00 0.37 H new ATOM 0 HB2 CYS A 6 -0.066 3.471 3.137 1.00 0.36 H new ATOM 0 HB3 CYS A 6 0.402 2.447 4.480 1.00 0.36 H new ATOM 92 N THR A 7 -0.512 2.907 6.887 1.00 0.41 N ATOM 93 CA THR A 7 0.151 3.224 8.187 1.00 0.47 C ATOM 94 C THR A 7 1.190 2.145 8.516 1.00 0.41 C ATOM 95 O THR A 7 1.989 2.301 9.418 1.00 0.45 O ATOM 96 CB THR A 7 -0.908 3.277 9.291 1.00 0.62 C ATOM 97 OG1 THR A 7 -0.598 2.181 10.146 1.00 1.36 O ATOM 98 CG2 THR A 7 -2.303 2.983 8.744 1.00 1.41 C ATOM 0 H THR A 7 -0.710 1.919 6.728 1.00 0.41 H new ATOM 0 HA THR A 7 0.653 4.189 8.116 1.00 0.47 H new ATOM 0 HB THR A 7 -0.904 4.259 9.763 1.00 0.62 H new ATOM 0 HG1 THR A 7 -1.240 2.151 10.886 1.00 1.36 H new ATOM 0 HG21 THR A 7 -3.029 3.029 9.556 1.00 1.41 H new ATOM 0 HG22 THR A 7 -2.559 3.722 7.985 1.00 1.41 H new ATOM 0 HG23 THR A 7 -2.318 1.987 8.300 1.00 1.41 H new ATOM 106 N GLU A 8 1.148 1.071 7.773 1.00 0.40 N ATOM 107 CA GLU A 8 2.127 -0.034 8.010 1.00 0.41 C ATOM 108 C GLU A 8 2.553 -0.638 6.668 1.00 0.36 C ATOM 109 O GLU A 8 2.001 -0.313 5.636 1.00 0.41 O ATOM 110 CB GLU A 8 1.475 -1.126 8.868 1.00 0.54 C ATOM 111 CG GLU A 8 1.344 -0.652 10.325 1.00 1.26 C ATOM 112 CD GLU A 8 1.306 -1.875 11.245 1.00 1.63 C ATOM 113 OE1 GLU A 8 0.673 -2.836 10.841 1.00 2.21 O ATOM 114 OE2 GLU A 8 1.916 -1.779 12.297 1.00 2.04 O ATOM 0 H GLU A 8 0.483 0.910 7.016 1.00 0.40 H new ATOM 0 HA GLU A 8 2.999 0.365 8.527 1.00 0.41 H new ATOM 0 HB2 GLU A 8 0.491 -1.373 8.469 1.00 0.54 H new ATOM 0 HB3 GLU A 8 2.073 -2.036 8.827 1.00 0.54 H new ATOM 0 HG2 GLU A 8 2.183 -0.008 10.589 1.00 1.26 H new ATOM 0 HG3 GLU A 8 0.437 -0.060 10.448 1.00 1.26 H new ATOM 121 N SER A 9 3.525 -1.504 6.711 1.00 0.42 N ATOM 122 CA SER A 9 3.994 -2.138 5.445 1.00 0.39 C ATOM 123 C SER A 9 3.276 -3.473 5.225 1.00 0.43 C ATOM 124 O SER A 9 3.133 -4.257 6.143 1.00 0.75 O ATOM 125 CB SER A 9 5.499 -2.379 5.535 1.00 0.49 C ATOM 126 OG SER A 9 5.921 -1.554 6.612 1.00 0.69 O ATOM 0 H SER A 9 4.012 -1.799 7.557 1.00 0.42 H new ATOM 0 HA SER A 9 3.772 -1.476 4.608 1.00 0.39 H new ATOM 0 HB2 SER A 9 5.723 -3.428 5.726 1.00 0.49 H new ATOM 0 HB3 SER A 9 6.002 -2.109 4.606 1.00 0.49 H new ATOM 0 HG SER A 9 6.888 -1.652 6.740 1.00 0.69 H new ATOM 132 N GLY A 10 2.839 -3.697 4.011 1.00 0.30 N ATOM 133 CA GLY A 10 2.130 -4.974 3.699 1.00 0.36 C ATOM 134 C GLY A 10 0.666 -4.703 3.338 1.00 0.34 C ATOM 135 O GLY A 10 0.017 -5.528 2.728 1.00 0.55 O ATOM 0 H GLY A 10 2.942 -3.054 3.226 1.00 0.30 H new ATOM 0 HA2 GLY A 10 2.627 -5.479 2.871 1.00 0.36 H new ATOM 0 HA3 GLY A 10 2.181 -5.644 4.558 1.00 0.36 H new ATOM 139 N GLN A 11 0.171 -3.554 3.723 1.00 0.37 N ATOM 140 CA GLN A 11 -1.252 -3.230 3.395 1.00 0.41 C ATOM 141 C GLN A 11 -1.474 -3.380 1.887 1.00 0.40 C ATOM 142 O GLN A 11 -0.613 -3.862 1.178 1.00 0.47 O ATOM 143 CB GLN A 11 -1.552 -1.775 3.804 1.00 0.51 C ATOM 144 CG GLN A 11 -2.619 -1.711 4.919 1.00 0.76 C ATOM 145 CD GLN A 11 -1.937 -1.869 6.282 1.00 0.89 C ATOM 146 OE1 GLN A 11 -1.531 -0.797 6.909 1.00 1.87 O flip ATOM 147 NE2 GLN A 11 -1.768 -2.964 6.786 1.00 1.22 N flip ATOM 0 H GLN A 11 0.679 -2.837 4.241 1.00 0.37 H new ATOM 0 HA GLN A 11 -1.912 -3.909 3.934 1.00 0.41 H new ATOM 0 HB2 GLN A 11 -0.635 -1.296 4.148 1.00 0.51 H new ATOM 0 HB3 GLN A 11 -1.898 -1.215 2.935 1.00 0.51 H new ATOM 0 HG2 GLN A 11 -3.152 -0.761 4.874 1.00 0.76 H new ATOM 0 HG3 GLN A 11 -3.359 -2.499 4.776 1.00 0.76 H new ATOM 0 HE21 GLN A 11 -2.083 -3.803 6.300 1.00 1.22 H new ATOM 0 HE22 GLN A 11 -1.311 -3.042 7.695 1.00 1.22 H new ATOM 156 N ASN A 12 -2.621 -2.962 1.423 1.00 0.40 N ATOM 157 CA ASN A 12 -2.885 -3.077 -0.037 1.00 0.46 C ATOM 158 C ASN A 12 -3.806 -1.949 -0.516 1.00 0.42 C ATOM 159 O ASN A 12 -3.378 -1.065 -1.228 1.00 0.43 O ATOM 160 CB ASN A 12 -3.537 -4.428 -0.333 1.00 0.56 C ATOM 161 CG ASN A 12 -2.535 -5.349 -1.049 1.00 0.86 C ATOM 162 OD1 ASN A 12 -1.333 -5.217 -0.910 1.00 1.60 O ATOM 163 ND2 ASN A 12 -2.992 -6.300 -1.820 1.00 0.97 N ATOM 0 H ASN A 12 -3.372 -2.554 1.980 1.00 0.40 H new ATOM 0 HA ASN A 12 -1.936 -2.998 -0.567 1.00 0.46 H new ATOM 0 HB2 ASN A 12 -3.871 -4.891 0.595 1.00 0.56 H new ATOM 0 HB3 ASN A 12 -4.421 -4.286 -0.954 1.00 0.56 H new ATOM 0 HD21 ASN A 12 -2.343 -6.924 -2.299 1.00 0.97 H new ATOM 0 HD22 ASN A 12 -3.998 -6.418 -1.942 1.00 0.97 H new ATOM 170 N LEU A 13 -5.053 -1.993 -0.116 1.00 0.39 N ATOM 171 CA LEU A 13 -5.994 -0.921 -0.568 1.00 0.37 C ATOM 172 C LEU A 13 -5.746 0.357 0.230 1.00 0.35 C ATOM 173 O LEU A 13 -6.369 0.596 1.245 1.00 0.38 O ATOM 174 CB LEU A 13 -7.444 -1.381 -0.357 1.00 0.38 C ATOM 175 CG LEU A 13 -7.781 -2.543 -1.315 1.00 0.40 C ATOM 176 CD1 LEU A 13 -9.219 -3.021 -1.044 1.00 0.47 C ATOM 177 CD2 LEU A 13 -7.679 -2.071 -2.776 1.00 0.51 C ATOM 0 H LEU A 13 -5.454 -2.708 0.491 1.00 0.39 H new ATOM 0 HA LEU A 13 -5.826 -0.724 -1.627 1.00 0.37 H new ATOM 0 HB2 LEU A 13 -7.585 -1.699 0.676 1.00 0.38 H new ATOM 0 HB3 LEU A 13 -8.126 -0.548 -0.530 1.00 0.38 H new ATOM 0 HG LEU A 13 -7.075 -3.357 -1.149 1.00 0.40 H new ATOM 0 HD11 LEU A 13 -9.463 -3.842 -1.718 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -9.301 -3.362 -0.012 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -9.913 -2.197 -1.210 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -7.919 -2.899 -3.443 1.00 0.51 H new ATOM 0 HD22 LEU A 13 -8.381 -1.254 -2.944 1.00 0.51 H new ATOM 0 HD23 LEU A 13 -6.665 -1.725 -2.977 1.00 0.51 H new ATOM 189 N CYS A 14 -4.834 1.151 -0.255 1.00 0.33 N ATOM 190 CA CYS A 14 -4.512 2.425 0.443 1.00 0.32 C ATOM 191 C CYS A 14 -3.811 3.381 -0.527 1.00 0.31 C ATOM 192 O CYS A 14 -4.038 3.332 -1.720 1.00 0.36 O ATOM 193 CB CYS A 14 -3.580 2.129 1.615 1.00 0.32 C ATOM 194 SG CYS A 14 -1.809 2.044 1.255 1.00 0.39 S ATOM 0 H CYS A 14 -4.298 0.973 -1.104 1.00 0.33 H new ATOM 0 HA CYS A 14 -5.432 2.885 0.804 1.00 0.32 H new ATOM 0 HB2 CYS A 14 -3.735 2.896 2.373 1.00 0.32 H new ATOM 0 HB3 CYS A 14 -3.882 1.179 2.056 1.00 0.32 H new ATOM 199 N LEU A 15 -2.974 4.230 0.013 1.00 0.29 N ATOM 200 CA LEU A 15 -2.229 5.197 -0.853 1.00 0.29 C ATOM 201 C LEU A 15 -0.733 5.113 -0.535 1.00 0.25 C ATOM 202 O LEU A 15 -0.270 5.666 0.443 1.00 0.32 O ATOM 203 CB LEU A 15 -2.729 6.624 -0.585 1.00 0.35 C ATOM 204 CG LEU A 15 -4.256 6.697 -0.766 1.00 0.39 C ATOM 205 CD1 LEU A 15 -4.781 7.930 -0.021 1.00 0.60 C ATOM 206 CD2 LEU A 15 -4.592 6.827 -2.259 1.00 0.45 C ATOM 0 H LEU A 15 -2.774 4.297 1.011 1.00 0.29 H new ATOM 0 HA LEU A 15 -2.396 4.948 -1.901 1.00 0.29 H new ATOM 0 HB2 LEU A 15 -2.461 6.927 0.427 1.00 0.35 H new ATOM 0 HB3 LEU A 15 -2.241 7.322 -1.266 1.00 0.35 H new ATOM 0 HG LEU A 15 -4.719 5.793 -0.370 1.00 0.39 H new ATOM 0 HD11 LEU A 15 -5.862 7.994 -0.141 1.00 0.60 H new ATOM 0 HD12 LEU A 15 -4.538 7.846 1.038 1.00 0.60 H new ATOM 0 HD13 LEU A 15 -4.317 8.827 -0.430 1.00 0.60 H new ATOM 0 HD21 LEU A 15 -5.673 6.879 -2.385 1.00 0.45 H new ATOM 0 HD22 LEU A 15 -4.137 7.734 -2.657 1.00 0.45 H new ATOM 0 HD23 LEU A 15 -4.205 5.961 -2.796 1.00 0.45 H new ATOM 218 N CYS A 16 -0.011 4.419 -1.369 1.00 0.32 N ATOM 219 CA CYS A 16 1.454 4.274 -1.127 1.00 0.46 C ATOM 220 C CYS A 16 2.240 5.326 -1.921 1.00 0.58 C ATOM 221 O CYS A 16 2.978 6.105 -1.352 1.00 0.96 O ATOM 222 CB CYS A 16 1.881 2.870 -1.550 1.00 0.66 C ATOM 223 SG CYS A 16 0.828 1.497 -1.016 1.00 1.13 S ATOM 0 H CYS A 16 -0.366 3.949 -2.201 1.00 0.32 H new ATOM 0 HA CYS A 16 1.664 4.425 -0.068 1.00 0.46 H new ATOM 0 HB2 CYS A 16 1.942 2.847 -2.638 1.00 0.66 H new ATOM 0 HB3 CYS A 16 2.887 2.693 -1.171 1.00 0.66 H new ATOM 228 N GLU A 17 2.069 5.328 -3.215 1.00 0.52 N ATOM 229 CA GLU A 17 2.804 6.334 -4.045 1.00 0.61 C ATOM 230 C GLU A 17 2.027 7.655 -4.074 1.00 0.55 C ATOM 231 O GLU A 17 1.107 7.822 -4.850 1.00 0.54 O ATOM 232 CB GLU A 17 2.954 5.807 -5.484 1.00 0.76 C ATOM 233 CG GLU A 17 4.113 4.790 -5.584 1.00 1.05 C ATOM 234 CD GLU A 17 4.840 4.990 -6.918 1.00 1.55 C ATOM 235 OE1 GLU A 17 5.214 6.126 -7.166 1.00 2.17 O ATOM 236 OE2 GLU A 17 4.982 3.997 -7.612 1.00 2.12 O ATOM 0 H GLU A 17 1.463 4.689 -3.730 1.00 0.52 H new ATOM 0 HA GLU A 17 3.789 6.501 -3.609 1.00 0.61 H new ATOM 0 HB2 GLU A 17 2.024 5.336 -5.801 1.00 0.76 H new ATOM 0 HB3 GLU A 17 3.137 6.640 -6.163 1.00 0.76 H new ATOM 0 HG2 GLU A 17 4.806 4.926 -4.754 1.00 1.05 H new ATOM 0 HG3 GLU A 17 3.728 3.773 -5.514 1.00 1.05 H new ATOM 243 N GLY A 18 2.419 8.565 -3.227 1.00 0.67 N ATOM 244 CA GLY A 18 1.726 9.882 -3.192 1.00 0.74 C ATOM 245 C GLY A 18 0.233 9.699 -2.917 1.00 0.67 C ATOM 246 O GLY A 18 -0.169 9.482 -1.791 1.00 0.80 O ATOM 0 H GLY A 18 3.184 8.455 -2.562 1.00 0.67 H new ATOM 0 HA2 GLY A 18 2.169 10.511 -2.420 1.00 0.74 H new ATOM 0 HA3 GLY A 18 1.866 10.398 -4.142 1.00 0.74 H new ATOM 250 N SER A 19 -0.557 9.794 -3.960 1.00 0.62 N ATOM 251 CA SER A 19 -2.037 9.637 -3.792 1.00 0.63 C ATOM 252 C SER A 19 -2.566 8.537 -4.719 1.00 0.54 C ATOM 253 O SER A 19 -3.760 8.393 -4.895 1.00 0.60 O ATOM 254 CB SER A 19 -2.718 10.961 -4.136 1.00 0.78 C ATOM 255 OG SER A 19 -3.409 10.692 -5.346 1.00 0.79 O ATOM 0 H SER A 19 -0.244 9.972 -4.914 1.00 0.62 H new ATOM 0 HA SER A 19 -2.253 9.359 -2.760 1.00 0.63 H new ATOM 0 HB2 SER A 19 -3.402 11.274 -3.347 1.00 0.78 H new ATOM 0 HB3 SER A 19 -1.990 11.762 -4.263 1.00 0.78 H new ATOM 0 HG SER A 19 -4.155 10.082 -5.168 1.00 0.79 H new ATOM 261 N ASN A 20 -1.667 7.786 -5.295 1.00 0.45 N ATOM 262 CA ASN A 20 -2.109 6.689 -6.207 1.00 0.43 C ATOM 263 C ASN A 20 -2.459 5.441 -5.390 1.00 0.34 C ATOM 264 O ASN A 20 -1.855 5.176 -4.369 1.00 0.29 O ATOM 265 CB ASN A 20 -0.984 6.366 -7.188 1.00 0.47 C ATOM 266 CG ASN A 20 -1.145 7.231 -8.441 1.00 0.79 C ATOM 267 OD1 ASN A 20 -1.739 6.822 -9.418 1.00 1.39 O ATOM 268 ND2 ASN A 20 -0.632 8.431 -8.453 1.00 1.17 N ATOM 0 H ASN A 20 -0.658 7.881 -5.177 1.00 0.45 H new ATOM 0 HA ASN A 20 -2.993 7.009 -6.758 1.00 0.43 H new ATOM 0 HB2 ASN A 20 -0.016 6.554 -6.724 1.00 0.47 H new ATOM 0 HB3 ASN A 20 -1.010 5.310 -7.455 1.00 0.47 H new ATOM 0 HD21 ASN A 20 -0.731 9.020 -9.280 1.00 1.17 H new ATOM 0 HD22 ASN A 20 -0.132 8.780 -7.635 1.00 1.17 H new ATOM 275 N VAL A 21 -3.426 4.699 -5.856 1.00 0.38 N ATOM 276 CA VAL A 21 -3.832 3.474 -5.105 1.00 0.37 C ATOM 277 C VAL A 21 -3.021 2.255 -5.567 1.00 0.41 C ATOM 278 O VAL A 21 -2.937 1.964 -6.744 1.00 0.49 O ATOM 279 CB VAL A 21 -5.324 3.219 -5.334 1.00 0.48 C ATOM 280 CG1 VAL A 21 -5.634 1.736 -5.104 1.00 0.50 C ATOM 281 CG2 VAL A 21 -6.133 4.058 -4.342 1.00 0.53 C ATOM 0 H VAL A 21 -3.948 4.883 -6.713 1.00 0.38 H new ATOM 0 HA VAL A 21 -3.638 3.630 -4.044 1.00 0.37 H new ATOM 0 HB VAL A 21 -5.587 3.492 -6.356 1.00 0.48 H new ATOM 0 HG11 VAL A 21 -6.697 1.557 -5.268 1.00 0.50 H new ATOM 0 HG12 VAL A 21 -5.053 1.131 -5.799 1.00 0.50 H new ATOM 0 HG13 VAL A 21 -5.373 1.464 -4.081 1.00 0.50 H new ATOM 0 HG21 VAL A 21 -7.197 3.882 -4.499 1.00 0.53 H new ATOM 0 HG22 VAL A 21 -5.865 3.776 -3.324 1.00 0.53 H new ATOM 0 HG23 VAL A 21 -5.914 5.115 -4.496 1.00 0.53 H new ATOM 291 N CYS A 22 -2.445 1.574 -4.614 1.00 0.39 N ATOM 292 CA CYS A 22 -1.639 0.356 -4.935 1.00 0.53 C ATOM 293 C CYS A 22 -2.040 -0.767 -3.976 1.00 0.94 C ATOM 294 O CYS A 22 -1.664 -0.749 -2.821 1.00 1.50 O ATOM 295 CB CYS A 22 -0.156 0.670 -4.735 1.00 0.76 C ATOM 296 SG CYS A 22 0.800 1.200 -6.176 1.00 1.04 S ATOM 0 H CYS A 22 -2.497 1.808 -3.623 1.00 0.39 H new ATOM 0 HA CYS A 22 -1.818 0.053 -5.966 1.00 0.53 H new ATOM 0 HB2 CYS A 22 -0.079 1.450 -3.977 1.00 0.76 H new ATOM 0 HB3 CYS A 22 0.322 -0.220 -4.326 1.00 0.76 H new ATOM 301 N GLY A 23 -2.788 -1.728 -4.457 1.00 0.78 N ATOM 302 CA GLY A 23 -3.211 -2.816 -3.531 1.00 1.24 C ATOM 303 C GLY A 23 -3.499 -4.132 -4.251 1.00 0.70 C ATOM 304 O GLY A 23 -2.596 -4.806 -4.709 1.00 0.86 O ATOM 0 H GLY A 23 -3.115 -1.805 -5.420 1.00 0.78 H new ATOM 0 HA2 GLY A 23 -2.430 -2.978 -2.788 1.00 1.24 H new ATOM 0 HA3 GLY A 23 -4.104 -2.500 -2.991 1.00 1.24 H new ATOM 308 N GLN A 24 -4.762 -4.467 -4.317 1.00 0.49 N ATOM 309 CA GLN A 24 -5.170 -5.754 -4.962 1.00 0.73 C ATOM 310 C GLN A 24 -4.311 -6.064 -6.186 1.00 0.77 C ATOM 311 O GLN A 24 -4.090 -5.220 -7.031 1.00 1.08 O ATOM 312 CB GLN A 24 -6.633 -5.655 -5.383 1.00 1.23 C ATOM 313 CG GLN A 24 -7.248 -7.056 -5.387 1.00 1.74 C ATOM 314 CD GLN A 24 -8.589 -7.015 -6.122 1.00 2.22 C ATOM 315 OE1 GLN A 24 -8.890 -7.867 -6.935 1.00 2.78 O ATOM 316 NE2 GLN A 24 -9.422 -6.043 -5.866 1.00 2.63 N ATOM 0 H GLN A 24 -5.531 -3.905 -3.952 1.00 0.49 H new ATOM 0 HA GLN A 24 -5.032 -6.560 -4.241 1.00 0.73 H new ATOM 0 HB2 GLN A 24 -7.179 -5.007 -4.697 1.00 1.23 H new ATOM 0 HB3 GLN A 24 -6.710 -5.208 -6.374 1.00 1.23 H new ATOM 0 HG2 GLN A 24 -6.574 -7.761 -5.874 1.00 1.74 H new ATOM 0 HG3 GLN A 24 -7.391 -7.406 -4.365 1.00 1.74 H new ATOM 0 HE21 GLN A 24 -9.175 -5.325 -5.185 1.00 2.63 H new ATOM 0 HE22 GLN A 24 -10.320 -6.001 -6.347 1.00 2.63 H new ATOM 325 N GLY A 25 -3.843 -7.281 -6.247 1.00 0.88 N ATOM 326 CA GLY A 25 -2.998 -7.685 -7.400 1.00 0.99 C ATOM 327 C GLY A 25 -1.520 -7.445 -7.096 1.00 0.82 C ATOM 328 O GLY A 25 -0.655 -7.929 -7.800 1.00 0.97 O ATOM 0 H GLY A 25 -4.010 -8.008 -5.551 1.00 0.88 H new ATOM 0 HA2 GLY A 25 -3.162 -8.739 -7.626 1.00 0.99 H new ATOM 0 HA3 GLY A 25 -3.289 -7.120 -8.286 1.00 0.99 H new ATOM 332 N ASN A 26 -1.252 -6.703 -6.053 1.00 0.57 N ATOM 333 CA ASN A 26 0.173 -6.425 -5.712 1.00 0.45 C ATOM 334 C ASN A 26 0.360 -6.276 -4.196 1.00 0.44 C ATOM 335 O ASN A 26 -0.559 -6.475 -3.426 1.00 0.54 O ATOM 336 CB ASN A 26 0.604 -5.128 -6.396 1.00 0.46 C ATOM 337 CG ASN A 26 -0.580 -4.534 -7.165 1.00 0.87 C ATOM 338 OD1 ASN A 26 -0.973 -5.112 -8.265 1.00 1.67 O flip ATOM 339 ND2 ASN A 26 -1.156 -3.538 -6.770 1.00 1.33 N flip ATOM 0 H ASN A 26 -1.945 -6.284 -5.433 1.00 0.57 H new ATOM 0 HA ASN A 26 0.781 -7.262 -6.055 1.00 0.45 H new ATOM 0 HB2 ASN A 26 0.963 -4.415 -5.653 1.00 0.46 H new ATOM 0 HB3 ASN A 26 1.432 -5.322 -7.077 1.00 0.46 H new ATOM 0 HD21 ASN A 26 -0.853 -3.081 -5.910 1.00 1.33 H new ATOM 0 HD22 ASN A 26 -1.942 -3.160 -7.299 1.00 1.33 H new ATOM 346 N LYS A 27 1.561 -5.926 -3.812 1.00 0.41 N ATOM 347 CA LYS A 27 1.869 -5.738 -2.361 1.00 0.44 C ATOM 348 C LYS A 27 2.561 -4.384 -2.171 1.00 0.38 C ATOM 349 O LYS A 27 3.338 -3.971 -3.008 1.00 0.71 O ATOM 350 CB LYS A 27 2.800 -6.863 -1.905 1.00 0.56 C ATOM 351 CG LYS A 27 2.583 -7.138 -0.416 1.00 0.77 C ATOM 352 CD LYS A 27 3.589 -8.202 0.045 1.00 0.73 C ATOM 353 CE LYS A 27 4.677 -7.548 0.904 1.00 0.72 C ATOM 354 NZ LYS A 27 4.166 -7.285 2.280 1.00 1.04 N ATOM 0 H LYS A 27 2.345 -5.762 -4.443 1.00 0.41 H new ATOM 0 HA LYS A 27 0.952 -5.762 -1.772 1.00 0.44 H new ATOM 0 HB2 LYS A 27 2.606 -7.766 -2.484 1.00 0.56 H new ATOM 0 HB3 LYS A 27 3.838 -6.585 -2.086 1.00 0.56 H new ATOM 0 HG2 LYS A 27 2.713 -6.222 0.159 1.00 0.77 H new ATOM 0 HG3 LYS A 27 1.564 -7.482 -0.241 1.00 0.77 H new ATOM 0 HD2 LYS A 27 3.077 -8.976 0.617 1.00 0.73 H new ATOM 0 HD3 LYS A 27 4.039 -8.689 -0.820 1.00 0.73 H new ATOM 0 HE2 LYS A 27 5.551 -8.198 0.952 1.00 0.72 H new ATOM 0 HE3 LYS A 27 4.999 -6.614 0.444 1.00 0.72 H new ATOM 0 HZ1 LYS A 27 4.383 -6.304 2.550 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 3.136 -7.430 2.302 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 4.621 -7.937 2.950 1.00 1.04 H new ATOM 368 N CYS A 28 2.269 -3.724 -1.076 1.00 0.29 N ATOM 369 CA CYS A 28 2.894 -2.383 -0.837 1.00 0.28 C ATOM 370 C CYS A 28 3.787 -2.395 0.406 1.00 0.28 C ATOM 371 O CYS A 28 3.473 -3.016 1.403 1.00 0.34 O ATOM 372 CB CYS A 28 1.790 -1.346 -0.651 1.00 0.37 C ATOM 373 SG CYS A 28 1.584 -0.115 -1.964 1.00 0.92 S ATOM 0 H CYS A 28 1.634 -4.049 -0.346 1.00 0.29 H new ATOM 0 HA CYS A 28 3.514 -2.135 -1.699 1.00 0.28 H new ATOM 0 HB2 CYS A 28 0.845 -1.876 -0.533 1.00 0.37 H new ATOM 0 HB3 CYS A 28 1.977 -0.816 0.283 1.00 0.37 H new ATOM 378 N ILE A 29 4.889 -1.700 0.303 1.00 0.29 N ATOM 379 CA ILE A 29 5.841 -1.610 1.451 1.00 0.32 C ATOM 380 C ILE A 29 6.058 -0.132 1.790 1.00 0.35 C ATOM 381 O ILE A 29 6.263 0.681 0.911 1.00 0.36 O ATOM 382 CB ILE A 29 7.180 -2.247 1.046 1.00 0.38 C ATOM 383 CG1 ILE A 29 6.997 -3.766 0.801 1.00 0.50 C ATOM 384 CG2 ILE A 29 8.217 -2.014 2.151 1.00 0.48 C ATOM 385 CD1 ILE A 29 6.432 -4.462 2.056 1.00 0.62 C ATOM 0 H ILE A 29 5.173 -1.187 -0.532 1.00 0.29 H new ATOM 0 HA ILE A 29 5.439 -2.134 2.318 1.00 0.32 H new ATOM 0 HB ILE A 29 7.530 -1.784 0.123 1.00 0.38 H new ATOM 0 HG12 ILE A 29 6.324 -3.924 -0.041 1.00 0.50 H new ATOM 0 HG13 ILE A 29 7.954 -4.213 0.532 1.00 0.50 H new ATOM 0 HG21 ILE A 29 9.165 -2.467 1.861 1.00 0.48 H new ATOM 0 HG22 ILE A 29 8.356 -0.943 2.299 1.00 0.48 H new ATOM 0 HG23 ILE A 29 7.868 -2.466 3.079 1.00 0.48 H new ATOM 0 HD11 ILE A 29 6.313 -5.527 1.859 1.00 0.62 H new ATOM 0 HD12 ILE A 29 7.120 -4.322 2.890 1.00 0.62 H new ATOM 0 HD13 ILE A 29 5.464 -4.029 2.307 1.00 0.62 H new ATOM 397 N LEU A 30 6.014 0.190 3.051 1.00 0.50 N ATOM 398 CA LEU A 30 6.198 1.621 3.435 1.00 0.58 C ATOM 399 C LEU A 30 7.689 1.997 3.410 1.00 0.60 C ATOM 400 O LEU A 30 8.509 1.256 2.906 1.00 0.74 O ATOM 401 CB LEU A 30 5.619 1.849 4.846 1.00 0.90 C ATOM 402 CG LEU A 30 4.135 2.267 4.749 1.00 0.52 C ATOM 403 CD1 LEU A 30 3.559 2.388 6.163 1.00 0.81 C ATOM 404 CD2 LEU A 30 4.011 3.631 4.047 1.00 0.85 C ATOM 0 H LEU A 30 5.862 -0.460 3.822 1.00 0.50 H new ATOM 0 HA LEU A 30 5.673 2.253 2.719 1.00 0.58 H new ATOM 0 HB2 LEU A 30 5.710 0.938 5.437 1.00 0.90 H new ATOM 0 HB3 LEU A 30 6.190 2.622 5.361 1.00 0.90 H new ATOM 0 HG LEU A 30 3.590 1.516 4.176 1.00 0.52 H new ATOM 0 HD11 LEU A 30 2.511 2.683 6.105 1.00 0.81 H new ATOM 0 HD12 LEU A 30 3.638 1.427 6.672 1.00 0.81 H new ATOM 0 HD13 LEU A 30 4.117 3.140 6.720 1.00 0.81 H new ATOM 0 HD21 LEU A 30 2.960 3.914 3.985 1.00 0.85 H new ATOM 0 HD22 LEU A 30 4.557 4.384 4.616 1.00 0.85 H new ATOM 0 HD23 LEU A 30 4.428 3.562 3.042 1.00 0.85 H new ATOM 416 N GLY A 31 7.988 3.157 3.946 1.00 0.58 N ATOM 417 CA GLY A 31 9.401 3.651 3.971 1.00 0.76 C ATOM 418 C GLY A 31 10.410 2.510 4.103 1.00 1.69 C ATOM 419 O GLY A 31 10.531 1.898 5.145 1.00 2.25 O ATOM 0 H GLY A 31 7.307 3.787 4.370 1.00 0.58 H new ATOM 0 HA2 GLY A 31 9.605 4.210 3.058 1.00 0.76 H new ATOM 0 HA3 GLY A 31 9.527 4.343 4.803 1.00 0.76 H new ATOM 423 N SER A 32 11.113 2.245 3.032 1.00 2.26 N ATOM 424 CA SER A 32 12.139 1.162 3.074 1.00 3.53 C ATOM 425 C SER A 32 13.280 1.593 3.998 1.00 4.08 C ATOM 426 O SER A 32 13.237 1.363 5.189 1.00 4.25 O ATOM 427 CB SER A 32 12.681 0.935 1.663 1.00 4.09 C ATOM 428 OG SER A 32 11.860 -0.095 1.136 1.00 4.57 O ATOM 0 H SER A 32 11.022 2.727 2.138 1.00 2.26 H new ATOM 0 HA SER A 32 11.695 0.239 3.447 1.00 3.53 H new ATOM 0 HB2 SER A 32 12.618 1.842 1.061 1.00 4.09 H new ATOM 0 HB3 SER A 32 13.730 0.638 1.682 1.00 4.09 H new ATOM 0 HG SER A 32 12.143 -0.303 0.221 1.00 4.57 H new ATOM 434 N ASP A 33 14.269 2.225 3.421 1.00 4.56 N ATOM 435 CA ASP A 33 15.416 2.716 4.238 1.00 5.37 C ATOM 436 C ASP A 33 15.301 4.241 4.371 1.00 4.99 C ATOM 437 O ASP A 33 15.922 4.991 3.643 1.00 5.08 O ATOM 438 CB ASP A 33 16.732 2.331 3.545 1.00 6.08 C ATOM 439 CG ASP A 33 17.530 1.404 4.460 1.00 6.82 C ATOM 440 OD1 ASP A 33 17.784 1.834 5.578 1.00 7.18 O ATOM 441 OD2 ASP A 33 17.838 0.322 3.999 1.00 7.21 O ATOM 0 H ASP A 33 14.331 2.421 2.422 1.00 4.56 H new ATOM 0 HA ASP A 33 15.402 2.266 5.231 1.00 5.37 H new ATOM 0 HB2 ASP A 33 16.526 1.836 2.596 1.00 6.08 H new ATOM 0 HB3 ASP A 33 17.312 3.225 3.318 1.00 6.08 H new ATOM 446 N GLY A 34 14.483 4.672 5.293 1.00 4.80 N ATOM 447 CA GLY A 34 14.294 6.137 5.464 1.00 4.90 C ATOM 448 C GLY A 34 13.724 6.721 4.172 1.00 4.08 C ATOM 449 O GLY A 34 13.626 7.921 4.012 1.00 4.45 O ATOM 0 H GLY A 34 13.945 4.081 5.926 1.00 4.80 H new ATOM 0 HA2 GLY A 34 13.618 6.335 6.296 1.00 4.90 H new ATOM 0 HA3 GLY A 34 15.244 6.613 5.705 1.00 4.90 H new ATOM 453 N GLU A 35 13.357 5.843 3.272 1.00 3.23 N ATOM 454 CA GLU A 35 12.793 6.308 1.968 1.00 2.68 C ATOM 455 C GLU A 35 11.261 6.341 2.023 1.00 2.04 C ATOM 456 O GLU A 35 10.672 6.275 3.082 1.00 2.47 O ATOM 457 CB GLU A 35 13.232 5.349 0.864 1.00 2.70 C ATOM 458 CG GLU A 35 14.731 5.078 0.995 1.00 3.60 C ATOM 459 CD GLU A 35 15.305 4.737 -0.381 1.00 4.16 C ATOM 460 OE1 GLU A 35 15.326 5.642 -1.199 1.00 4.61 O ATOM 461 OE2 GLU A 35 15.690 3.589 -0.537 1.00 4.56 O ATOM 0 H GLU A 35 13.423 4.831 3.383 1.00 3.23 H new ATOM 0 HA GLU A 35 13.160 7.314 1.765 1.00 2.68 H new ATOM 0 HB2 GLU A 35 12.675 4.415 0.935 1.00 2.70 H new ATOM 0 HB3 GLU A 35 13.013 5.777 -0.114 1.00 2.70 H new ATOM 0 HG2 GLU A 35 15.236 5.952 1.406 1.00 3.60 H new ATOM 0 HG3 GLU A 35 14.904 4.255 1.688 1.00 3.60 H new ATOM 468 N LYS A 36 10.654 6.451 0.871 1.00 1.41 N ATOM 469 CA LYS A 36 9.163 6.493 0.821 1.00 0.95 C ATOM 470 C LYS A 36 8.586 5.084 0.612 1.00 0.91 C ATOM 471 O LYS A 36 9.283 4.098 0.742 1.00 1.46 O ATOM 472 CB LYS A 36 8.741 7.397 -0.329 1.00 1.35 C ATOM 473 CG LYS A 36 9.851 8.419 -0.582 1.00 1.66 C ATOM 474 CD LYS A 36 9.284 9.599 -1.369 1.00 2.42 C ATOM 475 CE LYS A 36 10.436 10.521 -1.783 1.00 3.22 C ATOM 476 NZ LYS A 36 11.544 10.447 -0.785 1.00 3.89 N ATOM 0 H LYS A 36 11.123 6.513 -0.033 1.00 1.41 H new ATOM 0 HA LYS A 36 8.781 6.880 1.766 1.00 0.95 H new ATOM 0 HB2 LYS A 36 8.559 6.806 -1.227 1.00 1.35 H new ATOM 0 HB3 LYS A 36 7.807 7.905 -0.087 1.00 1.35 H new ATOM 0 HG2 LYS A 36 10.265 8.765 0.365 1.00 1.66 H new ATOM 0 HG3 LYS A 36 10.667 7.956 -1.137 1.00 1.66 H new ATOM 0 HD2 LYS A 36 8.751 9.243 -2.251 1.00 2.42 H new ATOM 0 HD3 LYS A 36 8.564 10.146 -0.761 1.00 2.42 H new ATOM 0 HE2 LYS A 36 10.805 10.234 -2.768 1.00 3.22 H new ATOM 0 HE3 LYS A 36 10.078 11.547 -1.864 1.00 3.22 H new ATOM 0 HZ1 LYS A 36 12.222 11.216 -0.962 1.00 3.89 H new ATOM 0 HZ2 LYS A 36 11.154 10.543 0.174 1.00 3.89 H new ATOM 0 HZ3 LYS A 36 12.029 9.531 -0.872 1.00 3.89 H new ATOM 490 N ASN A 37 7.323 5.027 0.278 1.00 0.58 N ATOM 491 CA ASN A 37 6.669 3.700 0.064 1.00 0.50 C ATOM 492 C ASN A 37 6.923 3.194 -1.363 1.00 0.48 C ATOM 493 O ASN A 37 7.354 3.937 -2.222 1.00 0.72 O ATOM 494 CB ASN A 37 5.167 3.855 0.288 1.00 0.56 C ATOM 495 CG ASN A 37 4.921 5.000 1.274 1.00 1.09 C ATOM 496 OD1 ASN A 37 5.737 5.286 2.128 1.00 1.59 O ATOM 497 ND2 ASN A 37 3.810 5.680 1.190 1.00 1.51 N ATOM 0 H ASN A 37 6.718 5.837 0.144 1.00 0.58 H new ATOM 0 HA ASN A 37 7.086 2.977 0.765 1.00 0.50 H new ATOM 0 HB2 ASN A 37 4.665 4.059 -0.658 1.00 0.56 H new ATOM 0 HB3 ASN A 37 4.748 2.927 0.677 1.00 0.56 H new ATOM 0 HD21 ASN A 37 3.631 6.446 1.839 1.00 1.51 H new ATOM 0 HD22 ASN A 37 3.121 5.445 0.475 1.00 1.51 H new ATOM 504 N GLN A 38 6.643 1.932 -1.581 1.00 0.37 N ATOM 505 CA GLN A 38 6.856 1.350 -2.942 1.00 0.37 C ATOM 506 C GLN A 38 5.823 0.245 -3.215 1.00 0.32 C ATOM 507 O GLN A 38 5.446 -0.488 -2.322 1.00 0.42 O ATOM 508 CB GLN A 38 8.263 0.759 -3.017 1.00 0.49 C ATOM 509 CG GLN A 38 8.438 0.047 -4.361 1.00 0.59 C ATOM 510 CD GLN A 38 9.889 0.185 -4.823 1.00 0.87 C ATOM 511 OE1 GLN A 38 10.226 1.062 -5.593 1.00 1.48 O ATOM 512 NE2 GLN A 38 10.779 -0.658 -4.378 1.00 1.46 N ATOM 0 H GLN A 38 6.279 1.285 -0.882 1.00 0.37 H new ATOM 0 HA GLN A 38 6.740 2.134 -3.690 1.00 0.37 H new ATOM 0 HB2 GLN A 38 9.008 1.547 -2.910 1.00 0.49 H new ATOM 0 HB3 GLN A 38 8.420 0.058 -2.197 1.00 0.49 H new ATOM 0 HG2 GLN A 38 8.174 -1.006 -4.264 1.00 0.59 H new ATOM 0 HG3 GLN A 38 7.766 0.477 -5.103 1.00 0.59 H new ATOM 0 HE21 GLN A 38 10.503 -1.397 -3.731 1.00 1.46 H new ATOM 0 HE22 GLN A 38 11.751 -0.578 -4.677 1.00 1.46 H new ATOM 521 N CYS A 39 5.389 0.152 -4.447 1.00 0.32 N ATOM 522 CA CYS A 39 4.382 -0.899 -4.796 1.00 0.31 C ATOM 523 C CYS A 39 5.077 -2.121 -5.410 1.00 0.32 C ATOM 524 O CYS A 39 5.376 -2.136 -6.587 1.00 0.42 O ATOM 525 CB CYS A 39 3.384 -0.332 -5.808 1.00 0.38 C ATOM 526 SG CYS A 39 2.696 1.310 -5.481 1.00 0.99 S ATOM 0 H CYS A 39 5.684 0.750 -5.219 1.00 0.32 H new ATOM 0 HA CYS A 39 3.862 -1.202 -3.887 1.00 0.31 H new ATOM 0 HB2 CYS A 39 3.873 -0.303 -6.782 1.00 0.38 H new ATOM 0 HB3 CYS A 39 2.554 -1.033 -5.889 1.00 0.38 H new ATOM 531 N VAL A 40 5.313 -3.119 -4.595 1.00 0.33 N ATOM 532 CA VAL A 40 5.985 -4.355 -5.113 1.00 0.40 C ATOM 533 C VAL A 40 4.966 -5.494 -5.247 1.00 0.34 C ATOM 534 O VAL A 40 4.163 -5.718 -4.364 1.00 0.40 O ATOM 535 CB VAL A 40 7.088 -4.771 -4.141 1.00 0.49 C ATOM 536 CG1 VAL A 40 6.569 -4.651 -2.708 1.00 0.50 C ATOM 537 CG2 VAL A 40 7.477 -6.225 -4.417 1.00 0.61 C ATOM 0 H VAL A 40 5.073 -3.134 -3.604 1.00 0.33 H new ATOM 0 HA VAL A 40 6.413 -4.146 -6.093 1.00 0.40 H new ATOM 0 HB VAL A 40 7.957 -4.126 -4.271 1.00 0.49 H new ATOM 0 HG11 VAL A 40 7.353 -4.947 -2.011 1.00 0.50 H new ATOM 0 HG12 VAL A 40 6.279 -3.619 -2.511 1.00 0.50 H new ATOM 0 HG13 VAL A 40 5.704 -5.302 -2.579 1.00 0.50 H new ATOM 0 HG21 VAL A 40 8.264 -6.528 -3.727 1.00 0.61 H new ATOM 0 HG22 VAL A 40 6.607 -6.867 -4.280 1.00 0.61 H new ATOM 0 HG23 VAL A 40 7.838 -6.317 -5.441 1.00 0.61 H new ATOM 547 N THR A 41 5.022 -6.190 -6.349 1.00 0.41 N ATOM 548 CA THR A 41 4.057 -7.312 -6.555 1.00 0.44 C ATOM 549 C THR A 41 4.223 -8.368 -5.454 1.00 0.44 C ATOM 550 O THR A 41 5.325 -8.679 -5.049 1.00 0.57 O ATOM 551 CB THR A 41 4.315 -7.949 -7.923 1.00 0.55 C ATOM 552 OG1 THR A 41 3.104 -8.629 -8.239 1.00 0.67 O ATOM 553 CG2 THR A 41 5.380 -9.039 -7.846 1.00 0.70 C ATOM 0 H THR A 41 5.685 -6.035 -7.109 1.00 0.41 H new ATOM 0 HA THR A 41 3.040 -6.922 -6.513 1.00 0.44 H new ATOM 0 HB THR A 41 4.631 -7.185 -8.634 1.00 0.55 H new ATOM 0 HG1 THR A 41 3.192 -9.065 -9.112 1.00 0.67 H new ATOM 0 HG21 THR A 41 5.535 -9.467 -8.836 1.00 0.70 H new ATOM 0 HG22 THR A 41 6.315 -8.609 -7.486 1.00 0.70 H new ATOM 0 HG23 THR A 41 5.052 -9.820 -7.160 1.00 0.70 H new ATOM 561 N GLY A 42 3.119 -8.894 -4.991 1.00 0.49 N ATOM 562 CA GLY A 42 3.193 -9.930 -3.921 1.00 0.55 C ATOM 563 C GLY A 42 1.805 -10.183 -3.321 1.00 0.64 C ATOM 564 O GLY A 42 0.806 -10.086 -4.007 1.00 0.97 O ATOM 0 H GLY A 42 2.179 -8.654 -5.304 1.00 0.49 H new ATOM 0 HA2 GLY A 42 3.593 -10.857 -4.332 1.00 0.55 H new ATOM 0 HA3 GLY A 42 3.880 -9.605 -3.139 1.00 0.55 H new ATOM 568 N GLU A 43 1.778 -10.501 -2.048 1.00 0.67 N ATOM 569 CA GLU A 43 0.467 -10.770 -1.370 1.00 0.81 C ATOM 570 C GLU A 43 0.308 -9.863 -0.145 1.00 0.69 C ATOM 571 O GLU A 43 1.000 -10.026 0.840 1.00 0.89 O ATOM 572 CB GLU A 43 0.432 -12.231 -0.923 1.00 1.13 C ATOM 573 CG GLU A 43 -0.505 -13.017 -1.842 1.00 1.66 C ATOM 574 CD GLU A 43 -0.527 -14.483 -1.405 1.00 2.14 C ATOM 575 OE1 GLU A 43 -0.871 -14.700 -0.255 1.00 2.47 O ATOM 576 OE2 GLU A 43 -0.197 -15.303 -2.246 1.00 2.81 O ATOM 0 H GLU A 43 2.601 -10.586 -1.451 1.00 0.67 H new ATOM 0 HA GLU A 43 -0.347 -10.569 -2.067 1.00 0.81 H new ATOM 0 HB2 GLU A 43 1.435 -12.658 -0.955 1.00 1.13 H new ATOM 0 HB3 GLU A 43 0.090 -12.300 0.110 1.00 1.13 H new ATOM 0 HG2 GLU A 43 -1.510 -12.598 -1.800 1.00 1.66 H new ATOM 0 HG3 GLU A 43 -0.169 -12.939 -2.876 1.00 1.66 H new ATOM 583 N GLY A 44 -0.608 -8.928 -0.236 1.00 0.65 N ATOM 584 CA GLY A 44 -0.833 -7.992 0.911 1.00 0.66 C ATOM 585 C GLY A 44 -2.311 -7.967 1.303 1.00 0.61 C ATOM 586 O GLY A 44 -3.173 -8.303 0.516 1.00 0.74 O ATOM 0 H GLY A 44 -1.205 -8.773 -1.048 1.00 0.65 H new ATOM 0 HA2 GLY A 44 -0.230 -8.302 1.764 1.00 0.66 H new ATOM 0 HA3 GLY A 44 -0.506 -6.989 0.638 1.00 0.66 H new ATOM 590 N THR A 45 -2.571 -7.567 2.519 1.00 0.60 N ATOM 591 CA THR A 45 -3.986 -7.507 2.986 1.00 0.60 C ATOM 592 C THR A 45 -4.520 -6.061 2.802 1.00 0.54 C ATOM 593 O THR A 45 -3.768 -5.116 2.932 1.00 0.53 O ATOM 594 CB THR A 45 -4.021 -7.904 4.476 1.00 0.63 C ATOM 595 OG1 THR A 45 -5.218 -8.657 4.628 1.00 0.92 O ATOM 596 CG2 THR A 45 -4.186 -6.692 5.401 1.00 0.87 C ATOM 0 H THR A 45 -1.871 -7.281 3.204 1.00 0.60 H new ATOM 0 HA THR A 45 -4.612 -8.189 2.411 1.00 0.60 H new ATOM 0 HB THR A 45 -3.096 -8.421 4.732 1.00 0.63 H new ATOM 0 HG1 THR A 45 -5.306 -8.947 5.560 1.00 0.92 H new ATOM 0 HG21 THR A 45 -4.205 -7.026 6.438 1.00 0.87 H new ATOM 0 HG22 THR A 45 -3.351 -6.007 5.255 1.00 0.87 H new ATOM 0 HG23 THR A 45 -5.120 -6.181 5.168 1.00 0.87 H new ATOM 604 N PRO A 46 -5.811 -5.905 2.503 1.00 0.57 N ATOM 605 CA PRO A 46 -6.384 -4.564 2.316 1.00 0.60 C ATOM 606 C PRO A 46 -6.117 -3.688 3.543 1.00 0.58 C ATOM 607 O PRO A 46 -5.411 -4.088 4.447 1.00 0.88 O ATOM 608 CB PRO A 46 -7.888 -4.788 2.133 1.00 0.78 C ATOM 609 CG PRO A 46 -8.143 -6.324 2.198 1.00 0.77 C ATOM 610 CD PRO A 46 -6.776 -7.011 2.354 1.00 0.66 C ATOM 0 HA PRO A 46 -5.943 -4.051 1.462 1.00 0.60 H new ATOM 0 HB2 PRO A 46 -8.450 -4.273 2.912 1.00 0.78 H new ATOM 0 HB3 PRO A 46 -8.223 -4.384 1.178 1.00 0.78 H new ATOM 0 HG2 PRO A 46 -8.794 -6.570 3.037 1.00 0.77 H new ATOM 0 HG3 PRO A 46 -8.645 -6.668 1.294 1.00 0.77 H new ATOM 0 HD2 PRO A 46 -6.761 -7.668 3.223 1.00 0.66 H new ATOM 0 HD3 PRO A 46 -6.541 -7.626 1.485 1.00 0.66 H new ATOM 618 N GLU A 47 -6.683 -2.508 3.542 1.00 0.65 N ATOM 619 CA GLU A 47 -6.484 -1.589 4.705 1.00 0.60 C ATOM 620 C GLU A 47 -7.804 -1.499 5.524 1.00 0.74 C ATOM 621 O GLU A 47 -8.716 -0.800 5.127 1.00 1.21 O ATOM 622 CB GLU A 47 -6.134 -0.191 4.171 1.00 0.64 C ATOM 623 CG GLU A 47 -5.676 0.714 5.334 1.00 0.95 C ATOM 624 CD GLU A 47 -6.724 1.801 5.592 1.00 1.55 C ATOM 625 OE1 GLU A 47 -7.893 1.468 5.474 1.00 2.15 O ATOM 626 OE2 GLU A 47 -6.295 2.899 5.898 1.00 2.29 O ATOM 0 H GLU A 47 -7.270 -2.142 2.792 1.00 0.65 H new ATOM 0 HA GLU A 47 -5.683 -1.964 5.342 1.00 0.60 H new ATOM 0 HB2 GLU A 47 -5.345 -0.265 3.423 1.00 0.64 H new ATOM 0 HB3 GLU A 47 -7.001 0.247 3.677 1.00 0.64 H new ATOM 0 HG2 GLU A 47 -5.529 0.117 6.234 1.00 0.95 H new ATOM 0 HG3 GLU A 47 -4.716 1.171 5.094 1.00 0.95 H new ATOM 633 N PRO A 48 -7.893 -2.204 6.654 1.00 1.24 N ATOM 634 CA PRO A 48 -9.124 -2.187 7.465 1.00 1.45 C ATOM 635 C PRO A 48 -9.451 -0.769 7.946 1.00 1.25 C ATOM 636 O PRO A 48 -8.862 0.195 7.491 1.00 1.67 O ATOM 637 CB PRO A 48 -8.845 -3.110 8.656 1.00 2.42 C ATOM 638 CG PRO A 48 -7.421 -3.707 8.457 1.00 2.91 C ATOM 639 CD PRO A 48 -6.811 -3.042 7.210 1.00 2.08 C ATOM 0 HA PRO A 48 -9.985 -2.520 6.886 1.00 1.45 H new ATOM 0 HB2 PRO A 48 -8.902 -2.556 9.593 1.00 2.42 H new ATOM 0 HB3 PRO A 48 -9.590 -3.904 8.710 1.00 2.42 H new ATOM 0 HG2 PRO A 48 -6.801 -3.520 9.334 1.00 2.91 H new ATOM 0 HG3 PRO A 48 -7.473 -4.788 8.328 1.00 2.91 H new ATOM 0 HD2 PRO A 48 -5.940 -2.440 7.470 1.00 2.08 H new ATOM 0 HD3 PRO A 48 -6.479 -3.788 6.488 1.00 2.08 H new ATOM 647 N GLN A 49 -10.386 -0.678 8.851 1.00 1.50 N ATOM 648 CA GLN A 49 -10.783 0.662 9.377 1.00 2.05 C ATOM 649 C GLN A 49 -10.938 0.603 10.900 1.00 2.33 C ATOM 650 O GLN A 49 -10.776 -0.490 11.419 1.00 2.78 O ATOM 651 CB GLN A 49 -12.116 1.071 8.747 1.00 2.70 C ATOM 652 CG GLN A 49 -12.572 -0.021 7.772 1.00 2.93 C ATOM 653 CD GLN A 49 -13.896 0.391 7.131 1.00 3.77 C ATOM 654 OE1 GLN A 49 -14.071 1.519 6.713 1.00 4.40 O ATOM 655 NE2 GLN A 49 -14.853 -0.490 7.032 1.00 4.18 N ATOM 0 H GLN A 49 -10.892 -1.469 9.249 1.00 1.50 H new ATOM 0 HA GLN A 49 -10.013 1.391 9.126 1.00 2.05 H new ATOM 0 HB2 GLN A 49 -12.868 1.219 9.522 1.00 2.70 H new ATOM 0 HB3 GLN A 49 -12.007 2.020 8.223 1.00 2.70 H new ATOM 0 HG2 GLN A 49 -11.816 -0.176 7.003 1.00 2.93 H new ATOM 0 HG3 GLN A 49 -12.690 -0.968 8.299 1.00 2.93 H new ATOM 0 HE21 GLN A 49 -14.712 -1.438 7.381 1.00 4.18 H new ATOM 0 HE22 GLN A 49 -15.743 -0.231 6.606 1.00 4.18 H new TER 664 GLN A 49 CONECT 87 194 CONECT 194 87 CONECT 223 373 CONECT 296 526 CONECT 373 223 CONECT 526 296 END