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 1 CYS A 6 CYS A 14 1555 1555 2.02 SSBOND 2 CYS A 16 CYS A 28 1555 1555 2.02 SSBOND 3 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 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 8 H1 VAL A 1 -13.673 6.379 -6.904 1.00 2.42 H ATOM 9 H2 VAL A 1 -13.967 4.724 -7.148 1.00 2.48 H ATOM 10 H3 VAL A 1 -15.256 5.777 -6.804 1.00 2.15 H ATOM 11 HA VAL A 1 -14.670 6.017 -4.594 1.00 1.78 H ATOM 12 HB VAL A 1 -13.604 3.299 -4.572 1.00 2.56 H ATOM 13 HG11 VAL A 1 -14.931 4.534 -2.786 1.00 3.06 H ATOM 14 HG12 VAL A 1 -16.344 4.360 -3.820 1.00 2.85 H ATOM 15 HG13 VAL A 1 -15.546 2.929 -3.186 1.00 2.67 H ATOM 16 HG21 VAL A 1 -16.013 3.955 -6.298 1.00 3.14 H ATOM 17 HG22 VAL A 1 -14.571 3.065 -6.772 1.00 3.15 H ATOM 18 HG23 VAL A 1 -15.714 2.347 -5.641 1.00 3.14 H 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 26 H VAL A 2 -13.106 6.208 -2.987 1.00 1.15 H ATOM 27 HA VAL A 2 -10.270 5.781 -3.838 1.00 0.93 H ATOM 28 HB VAL A 2 -11.174 8.155 -2.210 1.00 1.27 H ATOM 29 HG11 VAL A 2 -8.775 7.459 -2.144 1.00 1.97 H ATOM 30 HG12 VAL A 2 -8.705 7.620 -3.897 1.00 1.89 H ATOM 31 HG13 VAL A 2 -8.990 9.038 -2.892 1.00 1.78 H ATOM 32 HG21 VAL A 2 -10.803 7.934 -5.217 1.00 1.69 H ATOM 33 HG22 VAL A 2 -12.313 8.282 -4.378 1.00 1.59 H ATOM 34 HG23 VAL A 2 -10.994 9.449 -4.342 1.00 1.76 H 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 47 H TYR A 3 -8.909 5.045 -2.261 1.00 0.73 H ATOM 48 HA TYR A 3 -10.221 4.150 0.245 1.00 0.46 H ATOM 49 HB2 TYR A 3 -7.630 3.403 -1.120 1.00 0.40 H ATOM 50 HB3 TYR A 3 -8.026 2.858 0.510 1.00 0.38 H ATOM 51 HD1 TYR A 3 -9.929 1.330 0.884 1.00 0.56 H ATOM 52 HD2 TYR A 3 -8.888 2.576 -3.049 1.00 0.59 H ATOM 53 HE1 TYR A 3 -11.326 -0.455 -0.052 1.00 0.69 H ATOM 54 HE2 TYR A 3 -10.285 0.791 -3.984 1.00 0.73 H ATOM 55 HH TYR A 3 -12.598 -0.659 -2.585 1.00 1.24 H 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 63 H THR A 4 -8.442 4.058 2.123 1.00 0.43 H ATOM 64 HA THR A 4 -7.762 6.894 2.610 1.00 0.57 H ATOM 65 HB THR A 4 -7.344 6.083 4.965 1.00 1.13 H ATOM 66 HG1 THR A 4 -8.396 3.627 4.231 1.00 1.69 H ATOM 67 HG21 THR A 4 -9.897 5.544 3.495 1.00 1.57 H ATOM 68 HG22 THR A 4 -9.724 4.797 5.080 1.00 1.57 H ATOM 69 HG23 THR A 4 -9.631 6.548 4.917 1.00 1.54 H 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 78 H ASP A 5 -5.637 6.834 4.238 1.00 0.49 H ATOM 79 HA ASP A 5 -3.457 6.091 2.390 1.00 0.37 H ATOM 80 HB2 ASP A 5 -2.985 7.362 5.062 1.00 0.43 H ATOM 81 HB3 ASP A 5 -2.140 7.624 3.539 1.00 0.46 H 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 88 H CYS A 6 -1.447 5.130 3.400 1.00 0.33 H ATOM 89 HA CYS A 6 -2.268 2.755 4.963 1.00 0.41 H ATOM 90 HB2 CYS A 6 -0.072 3.462 3.138 1.00 0.70 H ATOM 91 HB3 CYS A 6 0.392 2.443 4.474 1.00 0.82 H 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 99 H THR A 7 -0.733 1.979 6.661 1.00 0.43 H ATOM 100 HA THR A 7 0.640 4.180 8.115 1.00 0.51 H ATOM 101 HB THR A 7 -0.887 4.209 9.826 1.00 1.10 H ATOM 102 HG1 THR A 7 -0.854 2.421 11.040 1.00 1.85 H ATOM 103 HG21 THR A 7 -2.553 3.701 7.977 1.00 1.87 H ATOM 104 HG22 THR A 7 -2.328 1.989 8.323 1.00 2.02 H ATOM 105 HG23 THR A 7 -3.029 3.049 9.542 1.00 1.96 H 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 115 H GLU A 8 0.479 0.991 7.062 1.00 0.43 H ATOM 116 HA GLU A 8 2.994 0.354 8.513 1.00 0.45 H ATOM 117 HB2 GLU A 8 0.496 -1.354 8.475 1.00 1.15 H ATOM 118 HB3 GLU A 8 2.082 -2.019 8.834 1.00 1.04 H ATOM 119 HG2 GLU A 8 2.184 -0.033 10.597 1.00 1.85 H ATOM 120 HG3 GLU A 8 0.431 -0.088 10.446 1.00 1.92 H 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 127 H SER A 9 3.944 -1.738 7.566 1.00 0.52 H ATOM 128 HA SER A 9 3.788 -1.480 4.618 1.00 0.38 H ATOM 129 HB2 SER A 9 5.708 -3.416 5.754 1.00 0.58 H ATOM 130 HB3 SER A 9 5.990 -2.081 4.621 1.00 0.49 H ATOM 131 HG SER A 9 6.294 -0.750 6.242 1.00 0.95 H 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 136 H GLY A 10 2.975 -3.028 3.308 1.00 0.42 H ATOM 137 HA2 GLY A 10 2.617 -5.453 2.863 1.00 0.97 H ATOM 138 HA3 GLY A 10 2.170 -5.631 4.554 1.00 1.06 H 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 -1.768 -2.964 6.786 1.00 1.87 O ATOM 147 NE2 GLN A 11 -1.531 -0.797 6.909 1.00 1.22 N ATOM 148 H GLN A 11 0.724 -2.916 4.222 1.00 0.49 H ATOM 149 HA GLN A 11 -1.898 -3.904 3.919 1.00 0.47 H ATOM 150 HB2 GLN A 11 -0.643 -1.311 4.155 1.00 0.58 H ATOM 151 HB3 GLN A 11 -1.907 -1.232 2.941 1.00 0.61 H ATOM 152 HG2 GLN A 11 -3.112 -0.752 4.887 1.00 1.36 H ATOM 153 HG3 GLN A 11 -3.359 -2.488 4.790 1.00 1.43 H ATOM 154 HE21 GLN A 11 -1.666 0.086 6.504 1.00 1.81 H ATOM 155 HE22 GLN A 11 -1.094 -0.874 7.782 1.00 1.55 H 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 164 H ASN A 12 -3.293 -2.580 2.024 1.00 0.42 H ATOM 165 HA ASN A 12 -1.953 -3.012 -0.562 1.00 0.51 H ATOM 166 HB2 ASN A 12 -3.847 -4.890 0.588 1.00 0.74 H ATOM 167 HB3 ASN A 12 -4.399 -4.283 -0.965 1.00 0.95 H ATOM 168 HD21 ASN A 12 -3.959 -6.416 -1.933 1.00 1.30 H ATOM 169 HD22 ASN A 12 -2.369 -6.897 -2.285 1.00 1.45 H 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 178 H LEU A 13 -5.364 -2.714 0.469 1.00 0.40 H ATOM 179 HA LEU A 13 -5.827 -0.718 -1.609 1.00 0.40 H ATOM 180 HB2 LEU A 13 -7.566 -1.710 0.664 1.00 0.40 H ATOM 181 HB3 LEU A 13 -8.115 -0.556 -0.542 1.00 0.44 H ATOM 182 HG LEU A 13 -7.094 -3.358 -1.151 1.00 0.42 H ATOM 183 HD11 LEU A 13 -9.472 -2.858 -0.008 1.00 1.22 H ATOM 184 HD12 LEU A 13 -9.912 -2.472 -1.665 1.00 1.01 H ATOM 185 HD13 LEU A 13 -9.300 -4.075 -1.266 1.00 1.08 H ATOM 186 HD21 LEU A 13 -7.913 -1.017 -2.836 1.00 1.18 H ATOM 187 HD22 LEU A 13 -6.678 -2.234 -3.144 1.00 1.05 H ATOM 188 HD23 LEU A 13 -8.373 -2.626 -3.390 1.00 1.09 H 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 195 H CYS A 14 -4.361 0.910 -1.078 1.00 0.34 H ATOM 196 HA CYS A 14 -5.419 2.878 0.808 1.00 0.35 H ATOM 197 HB2 CYS A 14 -3.726 2.892 2.365 1.00 0.34 H ATOM 198 HB3 CYS A 14 -3.873 1.183 2.048 1.00 0.38 H 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 207 H LEU A 15 -2.836 4.232 0.983 1.00 0.33 H ATOM 208 HA LEU A 15 -2.381 4.950 -1.887 1.00 0.31 H ATOM 209 HB2 LEU A 15 -2.472 6.912 0.423 1.00 0.38 H ATOM 210 HB3 LEU A 15 -2.253 7.306 -1.275 1.00 0.38 H ATOM 211 HG LEU A 15 -4.719 5.811 -0.365 1.00 0.53 H ATOM 212 HD11 LEU A 15 -3.994 8.664 0.065 1.00 1.18 H ATOM 213 HD12 LEU A 15 -5.611 8.361 -0.560 1.00 1.12 H ATOM 214 HD13 LEU A 15 -5.110 7.645 0.967 1.00 1.16 H ATOM 215 HD21 LEU A 15 -4.100 7.696 -2.669 1.00 1.11 H ATOM 216 HD22 LEU A 15 -4.259 5.949 -2.788 1.00 1.14 H ATOM 217 HD23 LEU A 15 -5.659 6.930 -2.387 1.00 1.07 H 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 224 H CYS A 16 -0.426 3.997 -2.150 1.00 0.35 H ATOM 225 HA CYS A 16 1.653 4.401 -0.077 1.00 0.47 H ATOM 226 HB2 CYS A 16 1.935 2.843 -2.629 1.00 0.88 H ATOM 227 HB3 CYS A 16 2.873 2.689 -1.166 1.00 1.12 H 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 237 H GLU A 17 1.469 4.679 -3.638 1.00 0.72 H ATOM 238 HA GLU A 17 3.772 6.513 -3.617 1.00 0.73 H ATOM 239 HB2 GLU A 17 2.033 5.328 -5.784 1.00 1.10 H ATOM 240 HB3 GLU A 17 3.146 6.636 -6.149 1.00 1.15 H ATOM 241 HG2 GLU A 17 4.815 4.929 -4.778 1.00 1.52 H ATOM 242 HG3 GLU A 17 3.721 3.787 -5.543 1.00 1.66 H 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 247 H GLY A 18 3.165 8.383 -2.618 1.00 0.78 H ATOM 248 HA2 GLY A 18 2.160 10.490 -2.412 1.00 1.17 H ATOM 249 HA3 GLY A 18 1.855 10.377 -4.143 1.00 1.11 H 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 256 H SER A 19 -0.179 9.968 -4.848 1.00 0.67 H ATOM 257 HA SER A 19 -2.261 9.378 -2.773 1.00 0.64 H ATOM 258 HB2 SER A 19 -3.415 11.245 -3.362 1.00 0.87 H ATOM 259 HB3 SER A 19 -1.986 11.740 -4.289 1.00 0.80 H ATOM 260 HG SER A 19 -4.221 11.205 -5.344 1.00 1.19 H 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 269 H ASN A 20 -0.714 7.940 -5.131 1.00 0.45 H ATOM 270 HA ASN A 20 -2.978 7.011 -6.756 1.00 0.53 H ATOM 271 HB2 ASN A 20 -0.028 6.575 -6.731 1.00 0.63 H ATOM 272 HB3 ASN A 20 -1.027 5.323 -7.466 1.00 0.50 H ATOM 273 HD21 ASN A 20 -0.153 8.767 -7.666 1.00 1.58 H ATOM 274 HD22 ASN A 20 -0.727 8.997 -9.247 1.00 1.69 H 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 282 H VAL A 21 -3.882 4.944 -6.688 1.00 0.44 H ATOM 283 HA VAL A 21 -3.661 3.633 -4.054 1.00 0.33 H ATOM 284 HB VAL A 21 -5.590 3.494 -6.343 1.00 0.55 H ATOM 285 HG11 VAL A 21 -5.085 1.376 -4.246 1.00 1.07 H ATOM 286 HG12 VAL A 21 -6.692 1.610 -4.927 1.00 1.16 H ATOM 287 HG13 VAL A 21 -5.349 1.163 -5.973 1.00 1.10 H ATOM 288 HG21 VAL A 21 -5.893 5.103 -4.466 1.00 1.08 H ATOM 289 HG22 VAL A 21 -7.189 3.912 -4.518 1.00 1.11 H ATOM 290 HG23 VAL A 21 -5.898 3.757 -3.332 1.00 1.18 H 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 297 H CYS A 22 -2.540 1.864 -3.682 1.00 0.33 H ATOM 298 HA CYS A 22 -1.817 0.053 -5.952 1.00 0.50 H ATOM 299 HB2 CYS A 22 -0.077 1.445 -3.988 1.00 0.75 H ATOM 300 HB3 CYS A 22 0.321 -0.213 -4.337 1.00 1.12 H 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 305 H GLY A 23 -3.063 -1.730 -5.398 1.00 0.52 H ATOM 306 HA2 GLY A 23 -2.431 -2.979 -2.811 1.00 1.68 H ATOM 307 HA3 GLY A 23 -4.104 -2.504 -3.017 1.00 1.85 H 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 317 H GLN A 24 -5.444 -3.873 -3.941 1.00 0.68 H ATOM 318 HA GLN A 24 -5.067 -6.552 -4.248 1.00 0.90 H ATOM 319 HB2 GLN A 24 -7.168 -5.026 -4.687 1.00 1.28 H ATOM 320 HB3 GLN A 24 -6.698 -5.226 -6.371 1.00 1.57 H ATOM 321 HG2 GLN A 24 -6.584 -7.745 -5.890 1.00 2.08 H ATOM 322 HG3 GLN A 24 -7.406 -7.389 -4.372 1.00 2.00 H ATOM 323 HE21 GLN A 24 -9.184 -5.354 -5.212 1.00 2.93 H ATOM 324 HE22 GLN A 24 -10.286 -6.004 -6.328 1.00 3.04 H 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 329 H GLY A 25 -4.050 -7.925 -5.538 1.00 1.13 H ATOM 330 HA2 GLY A 25 -3.154 -8.734 -7.605 1.00 1.17 H ATOM 331 HA3 GLY A 25 -3.280 -7.108 -8.267 1.00 1.47 H 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 -1.156 -3.538 -6.770 1.00 1.67 O ATOM 339 ND2 ASN A 26 -0.973 -5.112 -8.265 1.00 1.33 N ATOM 340 H ASN A 26 -1.977 -6.332 -5.508 1.00 0.50 H ATOM 341 HA ASN A 26 0.787 -7.233 -6.069 1.00 0.45 H ATOM 342 HB2 ASN A 26 0.938 -4.420 -5.653 1.00 0.55 H ATOM 343 HB3 ASN A 26 1.409 -5.330 -7.084 1.00 0.54 H ATOM 344 HD21 ASN A 26 -0.509 -5.909 -8.592 1.00 1.81 H ATOM 345 HD22 ASN A 26 -1.731 -4.745 -8.767 1.00 1.81 H 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 355 H LYS A 27 2.264 -5.784 -4.481 1.00 0.41 H ATOM 356 HA LYS A 27 0.959 -5.764 -1.787 1.00 0.51 H ATOM 357 HB2 LYS A 27 2.587 -7.756 -2.472 1.00 0.88 H ATOM 358 HB3 LYS A 27 3.825 -6.574 -2.074 1.00 0.84 H ATOM 359 HG2 LYS A 27 2.724 -6.229 0.148 1.00 1.14 H ATOM 360 HG3 LYS A 27 1.578 -7.499 -0.259 1.00 1.25 H ATOM 361 HD2 LYS A 27 3.078 -8.956 0.623 1.00 1.05 H ATOM 362 HD3 LYS A 27 4.041 -8.668 -0.819 1.00 0.98 H ATOM 363 HE2 LYS A 27 5.531 -8.207 0.967 1.00 1.15 H ATOM 364 HE3 LYS A 27 4.987 -6.615 0.456 1.00 1.03 H ATOM 365 HZ1 LYS A 27 3.152 -7.060 2.236 1.00 1.65 H ATOM 366 HZ2 LYS A 27 4.307 -8.131 2.870 1.00 1.57 H ATOM 367 HZ3 LYS A 27 4.681 -6.483 2.696 1.00 1.48 H 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 374 H CYS A 28 1.644 -4.102 -0.422 1.00 0.53 H ATOM 375 HA CYS A 28 3.488 -2.105 -1.688 1.00 0.30 H ATOM 376 HB2 CYS A 28 0.852 -1.868 -0.541 1.00 0.74 H ATOM 377 HB3 CYS A 28 1.979 -0.815 0.271 1.00 0.59 H 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 386 H ILE A 29 5.093 -1.235 -0.535 1.00 0.33 H ATOM 387 HA ILE A 29 5.434 -2.117 2.306 1.00 0.31 H ATOM 388 HB ILE A 29 7.528 -1.784 0.135 1.00 0.51 H ATOM 389 HG12 ILE A 29 6.318 -3.916 -0.025 1.00 0.58 H ATOM 390 HG13 ILE A 29 7.952 -4.205 0.549 1.00 0.59 H ATOM 391 HG21 ILE A 29 7.717 -1.757 3.072 1.00 1.06 H ATOM 392 HG22 ILE A 29 8.800 -2.911 2.300 1.00 1.07 H ATOM 393 HG23 ILE A 29 8.876 -1.207 1.868 1.00 1.24 H ATOM 394 HD11 ILE A 29 6.754 -3.949 2.948 1.00 1.10 H ATOM 395 HD12 ILE A 29 5.353 -4.461 2.018 1.00 1.25 H ATOM 396 HD13 ILE A 29 6.782 -5.484 2.094 1.00 1.04 H 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 405 H LEU A 30 5.862 -0.494 3.736 1.00 0.58 H ATOM 406 HA LEU A 30 5.675 2.235 2.729 1.00 0.55 H ATOM 407 HB2 LEU A 30 5.698 0.934 5.414 1.00 1.34 H ATOM 408 HB3 LEU A 30 6.176 2.620 5.353 1.00 1.33 H ATOM 409 HG LEU A 30 3.583 1.523 4.195 1.00 0.48 H ATOM 410 HD11 LEU A 30 3.919 1.578 6.772 1.00 1.35 H ATOM 411 HD12 LEU A 30 3.866 3.325 6.604 1.00 1.30 H ATOM 412 HD13 LEU A 30 2.481 2.351 6.122 1.00 1.33 H ATOM 413 HD21 LEU A 30 4.961 4.145 4.072 1.00 1.35 H ATOM 414 HD22 LEU A 30 3.715 3.484 3.020 1.00 1.37 H ATOM 415 HD23 LEU A 30 3.267 4.234 4.546 1.00 1.44 H 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 420 H GLY A 31 7.276 3.710 4.335 1.00 0.54 H ATOM 421 HA2 GLY A 31 9.599 4.190 3.058 1.00 1.15 H ATOM 422 HA3 GLY A 31 9.521 4.322 4.808 1.00 1.29 H 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 429 H SER A 32 10.964 2.753 2.207 1.00 2.01 H ATOM 430 HA SER A 32 11.693 0.255 3.445 1.00 4.02 H ATOM 431 HB2 SER A 32 12.583 1.831 1.067 1.00 4.13 H ATOM 432 HB3 SER A 32 13.710 0.614 1.697 1.00 4.49 H ATOM 433 HG SER A 32 11.650 0.127 0.225 1.00 4.82 H 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 442 H ASP A 33 14.260 2.373 2.451 1.00 4.52 H ATOM 443 HA ASP A 33 15.381 2.268 5.220 1.00 5.96 H ATOM 444 HB2 ASP A 33 16.522 1.823 2.621 1.00 6.12 H ATOM 445 HB3 ASP A 33 17.320 3.214 3.345 1.00 6.30 H 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 450 H GLY A 34 14.003 4.040 5.866 1.00 4.78 H ATOM 451 HA2 GLY A 34 13.607 6.320 6.276 1.00 5.41 H ATOM 452 HA3 GLY A 34 15.244 6.604 5.685 1.00 5.35 H 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 462 H GLU A 35 13.453 4.884 3.453 1.00 3.22 H ATOM 463 HA GLU A 35 13.164 7.293 1.750 1.00 3.21 H ATOM 464 HB2 GLU A 35 12.687 4.421 0.953 1.00 2.58 H ATOM 465 HB3 GLU A 35 13.026 5.789 -0.100 1.00 2.81 H ATOM 466 HG2 GLU A 35 15.230 5.953 1.384 1.00 3.97 H ATOM 467 HG3 GLU A 35 14.894 4.246 1.664 1.00 3.92 H 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 477 H LYS A 36 11.175 6.503 0.042 1.00 1.64 H ATOM 478 HA LYS A 36 8.787 6.899 1.746 1.00 1.12 H ATOM 479 HB2 LYS A 36 8.581 6.805 -1.217 1.00 1.89 H ATOM 480 HB3 LYS A 36 7.826 7.909 -0.073 1.00 1.75 H ATOM 481 HG2 LYS A 36 10.244 8.769 0.361 1.00 1.92 H ATOM 482 HG3 LYS A 36 10.649 7.956 -1.146 1.00 1.89 H ATOM 483 HD2 LYS A 36 8.772 9.236 -2.249 1.00 2.68 H ATOM 484 HD3 LYS A 36 8.586 10.144 -0.751 1.00 2.86 H ATOM 485 HE2 LYS A 36 10.812 10.220 -2.750 1.00 3.39 H ATOM 486 HE3 LYS A 36 10.081 11.540 -1.843 1.00 3.75 H ATOM 487 HZ1 LYS A 36 11.144 10.326 0.167 1.00 4.26 H ATOM 488 HZ2 LYS A 36 12.159 9.639 -1.008 1.00 4.17 H ATOM 489 HZ3 LYS A 36 12.099 11.326 -0.817 1.00 4.20 H 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 498 H ASN A 37 6.805 5.852 0.167 1.00 0.83 H ATOM 499 HA ASN A 37 7.061 2.988 0.771 1.00 0.50 H ATOM 500 HB2 ASN A 37 4.680 4.082 -0.648 1.00 0.95 H ATOM 501 HB3 ASN A 37 4.758 2.940 0.692 1.00 0.80 H ATOM 502 HD21 ASN A 37 3.150 5.455 0.503 1.00 1.96 H ATOM 503 HD22 ASN A 37 3.636 6.413 1.817 1.00 1.92 H 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 513 H GLN A 38 6.299 1.373 -0.854 1.00 0.49 H ATOM 514 HA GLN A 38 6.755 2.125 -3.682 1.00 0.42 H ATOM 515 HB2 GLN A 38 8.994 1.549 -2.929 1.00 0.56 H ATOM 516 HB3 GLN A 38 8.405 0.054 -2.212 1.00 0.54 H ATOM 517 HG2 GLN A 38 8.195 -1.001 -4.254 1.00 0.66 H ATOM 518 HG3 GLN A 38 7.785 0.490 -5.098 1.00 0.62 H ATOM 519 HE21 GLN A 38 10.514 -1.368 -3.756 1.00 1.91 H ATOM 520 HE22 GLN A 38 11.713 -0.583 -4.665 1.00 2.00 H 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 527 H CYS A 39 5.720 0.767 -5.135 1.00 0.42 H ATOM 528 HA CYS A 39 3.854 -1.198 -3.907 1.00 0.29 H ATOM 529 HB2 CYS A 39 3.870 -0.296 -6.773 1.00 0.59 H ATOM 530 HB3 CYS A 39 2.558 -1.022 -5.887 1.00 0.63 H 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 538 H VAL A 40 5.053 -3.057 -3.652 1.00 0.36 H ATOM 539 HA VAL A 40 6.420 -4.152 -6.075 1.00 0.49 H ATOM 540 HB VAL A 40 7.948 -4.133 -4.270 1.00 0.60 H ATOM 541 HG11 VAL A 40 5.651 -5.208 -2.605 1.00 1.13 H ATOM 542 HG12 VAL A 40 7.303 -5.045 -2.020 1.00 1.14 H ATOM 543 HG13 VAL A 40 6.382 -3.614 -2.474 1.00 1.12 H ATOM 544 HG21 VAL A 40 7.480 -6.407 -5.480 1.00 1.05 H ATOM 545 HG22 VAL A 40 8.463 -6.420 -4.020 1.00 1.13 H ATOM 546 HG23 VAL A 40 6.766 -6.889 -3.945 1.00 1.24 H 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 554 H THR A 41 5.688 -5.977 -7.036 1.00 0.51 H ATOM 555 HA THR A 41 3.054 -6.924 -6.528 1.00 0.48 H ATOM 556 HB THR A 41 4.558 -7.217 -8.671 1.00 0.66 H ATOM 557 HG1 THR A 41 3.331 -9.492 -8.591 1.00 1.12 H ATOM 558 HG21 THR A 41 6.205 -8.700 -7.237 1.00 1.34 H ATOM 559 HG22 THR A 41 4.958 -9.932 -7.410 1.00 1.18 H ATOM 560 HG23 THR A 41 5.741 -9.266 -8.838 1.00 1.25 H 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 565 H GLY A 42 2.250 -8.608 -5.343 1.00 0.61 H ATOM 566 HA2 GLY A 42 3.571 -10.849 -4.343 1.00 1.17 H ATOM 567 HA3 GLY A 42 3.863 -9.594 -3.143 1.00 1.09 H 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 577 H GLU A 43 2.613 -10.561 -1.540 1.00 0.83 H ATOM 578 HA GLU A 43 -0.342 -10.588 -2.056 1.00 0.92 H ATOM 579 HB2 GLU A 43 1.426 -12.649 -0.974 1.00 1.51 H ATOM 580 HB3 GLU A 43 0.075 -12.290 0.095 1.00 1.58 H ATOM 581 HG2 GLU A 43 -1.504 -12.611 -1.780 1.00 2.21 H ATOM 582 HG3 GLU A 43 -0.156 -12.953 -2.862 1.00 2.17 H 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 587 H GLY A 44 -1.143 -8.842 -1.052 1.00 0.84 H ATOM 588 HA2 GLY A 44 -0.247 -8.309 1.759 1.00 1.18 H ATOM 589 HA3 GLY A 44 -0.529 -6.997 0.622 1.00 1.26 H 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 597 H THR A 45 -1.842 -7.307 3.119 1.00 0.69 H ATOM 598 HA THR A 45 -4.565 -8.202 2.416 1.00 0.69 H ATOM 599 HB THR A 45 -3.161 -8.488 4.753 1.00 0.78 H ATOM 600 HG1 THR A 45 -4.981 -9.525 4.962 1.00 1.42 H ATOM 601 HG21 THR A 45 -3.455 -5.937 5.152 1.00 1.36 H ATOM 602 HG22 THR A 45 -5.179 -6.279 5.293 1.00 1.40 H ATOM 603 HG23 THR A 45 -4.041 -6.999 6.426 1.00 1.45 H 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 611 HA PRO A 46 -5.977 -4.107 1.436 1.00 0.62 H ATOM 612 HB2 PRO A 46 -8.435 -4.289 2.919 1.00 0.83 H ATOM 613 HB3 PRO A 46 -8.201 -4.405 1.176 1.00 0.93 H ATOM 614 HG2 PRO A 46 -8.772 -6.558 3.044 1.00 0.78 H ATOM 615 HG3 PRO A 46 -8.622 -6.656 1.289 1.00 0.88 H ATOM 616 HD2 PRO A 46 -6.765 -7.639 3.226 1.00 0.63 H ATOM 617 HD3 PRO A 46 -6.548 -7.588 1.469 1.00 0.75 H 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 627 H GLU A 47 -7.235 -2.225 2.781 1.00 0.94 H ATOM 628 HA GLU A 47 -5.678 -1.946 5.301 1.00 0.64 H ATOM 629 HB2 GLU A 47 -5.339 -0.275 3.445 1.00 1.09 H ATOM 630 HB3 GLU A 47 -7.001 0.240 3.694 1.00 0.92 H ATOM 631 HG2 GLU A 47 -5.548 0.130 6.232 1.00 1.57 H ATOM 632 HG3 GLU A 47 -4.737 1.181 5.079 1.00 1.55 H 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 640 HA PRO A 48 -9.942 -2.582 6.893 1.00 1.78 H ATOM 641 HB2 PRO A 48 -8.882 -2.544 9.576 1.00 2.54 H ATOM 642 HB3 PRO A 48 -9.576 -3.902 8.689 1.00 2.91 H ATOM 643 HG2 PRO A 48 -6.808 -3.498 9.324 1.00 3.38 H ATOM 644 HG3 PRO A 48 -7.485 -4.775 8.314 1.00 3.56 H ATOM 645 HD2 PRO A 48 -5.970 -2.427 7.496 1.00 2.20 H ATOM 646 HD3 PRO A 48 -6.508 -3.789 6.494 1.00 2.33 H 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 656 H GLN A 49 -10.827 -1.488 9.185 1.00 1.77 H ATOM 657 HA GLN A 49 -10.031 1.387 9.125 1.00 2.42 H ATOM 658 HB2 GLN A 49 -12.858 1.199 9.521 1.00 3.02 H ATOM 659 HB3 GLN A 49 -11.992 2.003 8.217 1.00 3.31 H ATOM 660 HG2 GLN A 49 -11.827 -0.154 6.999 1.00 3.19 H ATOM 661 HG3 GLN A 49 -12.706 -0.953 8.301 1.00 2.93 H ATOM 662 HE21 GLN A 49 -14.715 -1.401 7.367 1.00 4.50 H ATOM 663 HE22 GLN A 49 -15.708 -0.241 6.624 1.00 4.46 H TER 664 GLN A 49 CONECT 87 194 CONECT 194 87 CONECT 223 373 CONECT 296 526 CONECT 373 223 CONECT 526 296 MASTER 182 0 0 0 5 2 0 6 663 1 6 5 END