USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 hets) HEADER HORMONE/GROWTH FACTOR 23-AUG-01 1JU8 TITLE SOLUTION STRUCTURE OF LEGINSULIN, A PLANT HORMON COMPND MOL_ID: 1; COMPND 2 MOLECULE: LEGINSULIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 1-37; COMPND 5 SYNONYM: ALBUMIN 1; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN LEGUMES SOURCE 4 OF GLYCINE MAX. KEYWDS T-KNOT, HORMONE/GROWTH FACTOR COMPLEX EXPDTA SOLUTION NMR AUTHOR T.YAMAZAKI,M.TAKAOKA,E.KATOH,K.HANADA,M.SAKITA,K.SAKATA, AUTHOR 2 Y.NISHIUCHI,H.HIRANO REVDAT 2 24-FEB-09 1JU8 1 VERSN REVDAT 1 17-JUN-03 1JU8 0 JRNL AUTH T.YAMAZAKI,M.TAKAOKA,E.KATOH,K.HANADA,M.SAKITA, JRNL AUTH 2 K.SAKATA,Y.NISHIUCHI,H.HIRANO JRNL TITL A POSSIBLE PHYSIOLOGICAL FUNCTION AND THE TERTIARY JRNL TITL 2 STRUCTURE OF A 4-KDA PEPTIDE IN LEGUMES JRNL REF EUR.J.BIOCHEM. V. 270 1269 2003 JRNL REFN ISSN 0014-2956 JRNL PMID 12631285 JRNL DOI 10.1046/J.1432-1033.2003.03489.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1JU8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 03-SEP-01. REMARK 100 THE RCSB ID CODE IS RCSB014191. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 1.8 REMARK 210 IONIC STRENGTH : 0.0 REMARK 210 PRESSURE : AMIENT REMARK 210 SAMPLE CONTENTS : 4MM LEGINSULIN NON-LABELED; REMARK 210 70% H2O, 30% CD3COOD REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, 2D HOHAHA REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1, NMRPIPE, XWINNMR REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : THE SUBMITTED CONFORMER REMARK 210 MODELS ARE THE 15 STRUCTURES REMARK 210 WITH THE LOWEST ENERGY. REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 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 ASP A 2 -89.89 -102.26 REMARK 500 VAL A 12 118.63 -160.62 REMARK 500 CYS A 15 -46.78 -141.19 REMARK 500 ARG A 16 -20.31 149.29 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 16 0.08 SIDE_CHAIN REMARK 500 ARG A 18 0.17 SIDE_CHAIN REMARK 500 ARG A 21 0.28 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1JU8 A 1 37 UNP Q39837 ALB1_SOYBN 20 56 SEQRES 1 A 37 ALA ASP CYS ASN GLY ALA CYS SER PRO PHE GLU VAL PRO SEQRES 2 A 37 PRO CYS ARG SER ARG ASP CYS ARG CYS VAL PRO ILE GLY SEQRES 3 A 37 LEU PHE VAL GLY PHE CYS ILE HIS PRO THR GLY SHEET 1 A 3 ALA A 6 CYS A 7 0 SHEET 2 A 3 GLY A 30 ILE A 33 -1 O GLY A 30 N CYS A 7 SHEET 3 A 3 ARG A 21 PRO A 24 -1 N VAL A 23 O PHE A 31 SSBOND *** CYS A 3 CYS A 20 1555 1555 2.02 SSBOND *** CYS A 7 CYS A 22 1555 1555 2.02 SSBOND *** CYS A 15 CYS A 32 1555 1555 2.01 CISPEP 1 VAL A 12 PRO A 13 0 0.25 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 Set 1.1: A 4 ASN : amide:sc= -2.33! C(o=-4.9!,f=-6.4!) USER MOD Set 1.2: A 34 HIS : no HE2:sc= -2.6! C(o=-4.9!,f=-5.9!) USER MOD Single : A 1 ALA N :NH3+ -104:sc= 0.00413 (180deg=0) USER MOD Single : A 8 SER OG : rot 178:sc= -1.37! USER MOD Single : A 17 SER OG : rot 18:sc= -2.11! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0551 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.350 0.477 10.028 1.00 3.24 N ATOM 2 CA ALA A 1 -9.108 0.005 9.354 1.00 2.48 C ATOM 3 C ALA A 1 -8.446 1.183 8.640 1.00 1.92 C ATOM 4 O ALA A 1 -9.102 1.971 7.988 1.00 2.14 O ATOM 5 CB ALA A 1 -9.462 -1.079 8.333 1.00 2.50 C ATOM 0 H1 ALA A 1 -10.179 0.562 11.050 1.00 3.24 H new ATOM 0 H2 ALA A 1 -10.622 1.404 9.644 1.00 3.24 H new ATOM 0 H3 ALA A 1 -11.117 -0.206 9.861 1.00 3.24 H new ATOM 0 HA ALA A 1 -8.422 -0.407 10.094 1.00 2.48 H new ATOM 0 HB1 ALA A 1 -8.554 -1.425 7.840 1.00 2.50 H new ATOM 0 HB2 ALA A 1 -9.940 -1.916 8.842 1.00 2.50 H new ATOM 0 HB3 ALA A 1 -10.145 -0.669 7.589 1.00 2.50 H new ATOM 13 N ASP A 2 -7.154 1.316 8.757 1.00 1.44 N ATOM 14 CA ASP A 2 -6.464 2.450 8.082 1.00 1.10 C ATOM 15 C ASP A 2 -5.772 1.948 6.813 1.00 0.91 C ATOM 16 O ASP A 2 -6.346 1.949 5.742 1.00 1.12 O ATOM 17 CB ASP A 2 -5.425 3.056 9.027 1.00 1.17 C ATOM 18 CG ASP A 2 -6.134 3.894 10.094 1.00 1.50 C ATOM 19 OD1 ASP A 2 -7.098 3.405 10.660 1.00 2.09 O ATOM 20 OD2 ASP A 2 -5.702 5.012 10.325 1.00 1.77 O ATOM 0 H ASP A 2 -6.548 0.691 9.289 1.00 1.44 H new ATOM 0 HA ASP A 2 -7.198 3.211 7.817 1.00 1.10 H new ATOM 0 HB2 ASP A 2 -4.841 2.265 9.499 1.00 1.17 H new ATOM 0 HB3 ASP A 2 -4.726 3.677 8.467 1.00 1.17 H new ATOM 25 N CYS A 3 -4.541 1.527 6.920 1.00 0.64 N ATOM 26 CA CYS A 3 -3.818 1.039 5.717 1.00 0.53 C ATOM 27 C CYS A 3 -3.722 -0.490 5.753 1.00 0.42 C ATOM 28 O CYS A 3 -2.839 -1.060 6.379 1.00 0.39 O ATOM 29 CB CYS A 3 -2.420 1.642 5.704 1.00 0.52 C ATOM 30 SG CYS A 3 -1.821 1.742 4.002 1.00 0.76 S ATOM 0 H CYS A 3 -4.007 1.501 7.789 1.00 0.64 H new ATOM 0 HA CYS A 3 -4.357 1.337 4.818 1.00 0.53 H new ATOM 0 HB2 CYS A 3 -2.437 2.635 6.154 1.00 0.52 H new ATOM 0 HB3 CYS A 3 -1.744 1.032 6.303 1.00 0.52 H new ATOM 35 N ASN A 4 -4.628 -1.149 5.080 1.00 0.46 N ATOM 36 CA ASN A 4 -4.624 -2.641 5.042 1.00 0.53 C ATOM 37 C ASN A 4 -5.237 -3.104 3.714 1.00 0.66 C ATOM 38 O ASN A 4 -5.527 -2.303 2.847 1.00 1.56 O ATOM 39 CB ASN A 4 -5.458 -3.186 6.204 1.00 0.65 C ATOM 40 CG ASN A 4 -4.708 -2.971 7.520 1.00 1.20 C ATOM 41 OD1 ASN A 4 -3.494 -2.998 7.553 1.00 1.90 O ATOM 42 ND2 ASN A 4 -5.385 -2.760 8.615 1.00 1.80 N ATOM 0 H ASN A 4 -5.380 -0.711 4.548 1.00 0.46 H new ATOM 0 HA ASN A 4 -3.602 -3.010 5.129 1.00 0.53 H new ATOM 0 HB2 ASN A 4 -6.424 -2.683 6.238 1.00 0.65 H new ATOM 0 HB3 ASN A 4 -5.656 -4.248 6.056 1.00 0.65 H new ATOM 0 HD21 ASN A 4 -4.895 -2.618 9.498 1.00 1.80 H new ATOM 0 HD22 ASN A 4 -6.404 -2.737 8.588 1.00 1.80 H new ATOM 49 N GLY A 5 -5.450 -4.383 3.544 1.00 0.56 N ATOM 50 CA GLY A 5 -6.054 -4.866 2.267 1.00 0.76 C ATOM 51 C GLY A 5 -4.986 -4.950 1.183 1.00 0.49 C ATOM 52 O GLY A 5 -3.826 -5.187 1.450 1.00 0.94 O ATOM 0 H GLY A 5 -5.234 -5.108 4.228 1.00 0.56 H new ATOM 0 HA2 GLY A 5 -6.508 -5.845 2.418 1.00 0.76 H new ATOM 0 HA3 GLY A 5 -6.850 -4.190 1.953 1.00 0.76 H new ATOM 56 N ALA A 6 -5.385 -4.764 -0.040 1.00 0.55 N ATOM 57 CA ALA A 6 -4.417 -4.826 -1.175 1.00 0.32 C ATOM 58 C ALA A 6 -3.890 -3.413 -1.472 1.00 0.42 C ATOM 59 O ALA A 6 -4.620 -2.446 -1.385 1.00 0.63 O ATOM 60 CB ALA A 6 -5.127 -5.376 -2.414 1.00 0.65 C ATOM 0 H ALA A 6 -6.349 -4.569 -0.309 1.00 0.55 H new ATOM 0 HA ALA A 6 -3.584 -5.477 -0.912 1.00 0.32 H new ATOM 0 HB1 ALA A 6 -4.424 -5.423 -3.245 1.00 0.65 H new ATOM 0 HB2 ALA A 6 -5.506 -6.376 -2.202 1.00 0.65 H new ATOM 0 HB3 ALA A 6 -5.958 -4.721 -2.678 1.00 0.65 H new ATOM 66 N CYS A 7 -2.631 -3.275 -1.819 1.00 0.41 N ATOM 67 CA CYS A 7 -2.090 -1.909 -2.112 1.00 0.61 C ATOM 68 C CYS A 7 -1.741 -1.779 -3.593 1.00 0.58 C ATOM 69 O CYS A 7 -1.296 -2.719 -4.223 1.00 0.46 O ATOM 70 CB CYS A 7 -0.834 -1.649 -1.267 1.00 0.77 C ATOM 71 SG CYS A 7 0.562 -2.600 -1.913 1.00 0.94 S ATOM 0 H CYS A 7 -1.962 -4.039 -1.911 1.00 0.41 H new ATOM 0 HA CYS A 7 -2.855 -1.175 -1.862 1.00 0.61 H new ATOM 0 HB2 CYS A 7 -0.594 -0.586 -1.276 1.00 0.77 H new ATOM 0 HB3 CYS A 7 -1.022 -1.924 -0.229 1.00 0.77 H new ATOM 76 N SER A 8 -1.939 -0.615 -4.155 1.00 0.71 N ATOM 77 CA SER A 8 -1.618 -0.423 -5.591 1.00 0.69 C ATOM 78 C SER A 8 -0.587 0.697 -5.781 1.00 0.64 C ATOM 79 O SER A 8 -0.615 1.691 -5.084 1.00 0.58 O ATOM 80 CB SER A 8 -2.874 -0.033 -6.365 1.00 0.63 C ATOM 81 OG SER A 8 -3.864 0.437 -5.461 1.00 0.60 O ATOM 0 H SER A 8 -2.309 0.207 -3.678 1.00 0.71 H new ATOM 0 HA SER A 8 -1.214 -1.365 -5.961 1.00 0.69 H new ATOM 0 HB2 SER A 8 -2.638 0.741 -7.096 1.00 0.63 H new ATOM 0 HB3 SER A 8 -3.252 -0.891 -6.920 1.00 0.63 H new ATOM 0 HG SER A 8 -4.658 0.719 -5.962 1.00 0.60 H new ATOM 87 N PRO A 9 0.254 0.519 -6.770 1.00 0.71 N ATOM 88 CA PRO A 9 1.243 1.494 -7.141 1.00 0.76 C ATOM 89 C PRO A 9 0.554 2.429 -8.122 1.00 0.66 C ATOM 90 O PRO A 9 0.538 3.633 -7.954 1.00 0.66 O ATOM 91 CB PRO A 9 2.344 0.634 -7.762 1.00 0.91 C ATOM 92 CG PRO A 9 1.635 -0.632 -8.279 1.00 0.90 C ATOM 93 CD PRO A 9 0.268 -0.669 -7.579 1.00 0.79 C ATOM 0 HA PRO A 9 1.662 2.117 -6.351 1.00 0.76 H new ATOM 0 HB2 PRO A 9 2.844 1.163 -8.573 1.00 0.91 H new ATOM 0 HB3 PRO A 9 3.108 0.383 -7.026 1.00 0.91 H new ATOM 0 HG2 PRO A 9 1.518 -0.598 -9.362 1.00 0.90 H new ATOM 0 HG3 PRO A 9 2.215 -1.525 -8.049 1.00 0.90 H new ATOM 0 HD2 PRO A 9 -0.549 -0.669 -8.301 1.00 0.79 H new ATOM 0 HD3 PRO A 9 0.156 -1.566 -6.971 1.00 0.79 H new ATOM 101 N PHE A 10 -0.078 1.848 -9.102 1.00 0.62 N ATOM 102 CA PHE A 10 -0.859 2.625 -10.080 1.00 0.58 C ATOM 103 C PHE A 10 -1.692 3.625 -9.301 1.00 0.51 C ATOM 104 O PHE A 10 -2.055 4.681 -9.779 1.00 0.55 O ATOM 105 CB PHE A 10 -1.810 1.654 -10.783 1.00 0.57 C ATOM 106 CG PHE A 10 -1.099 0.981 -11.931 1.00 0.67 C ATOM 107 CD1 PHE A 10 -0.734 1.726 -13.058 1.00 0.80 C ATOM 108 CD2 PHE A 10 -0.809 -0.387 -11.872 1.00 0.75 C ATOM 109 CE1 PHE A 10 -0.078 1.104 -14.126 1.00 0.91 C ATOM 110 CE2 PHE A 10 -0.152 -1.010 -12.940 1.00 0.86 C ATOM 111 CZ PHE A 10 0.212 -0.265 -14.068 1.00 0.89 C ATOM 0 H PHE A 10 -0.081 0.841 -9.263 1.00 0.62 H new ATOM 0 HA PHE A 10 -0.216 3.130 -10.801 1.00 0.58 H new ATOM 0 HB2 PHE A 10 -2.168 0.905 -10.076 1.00 0.57 H new ATOM 0 HB3 PHE A 10 -2.685 2.190 -11.150 1.00 0.57 H new ATOM 0 HD1 PHE A 10 -0.959 2.781 -13.103 1.00 0.80 H new ATOM 0 HD2 PHE A 10 -1.092 -0.962 -11.003 1.00 0.75 H new ATOM 0 HE1 PHE A 10 0.205 1.680 -14.995 1.00 0.91 H new ATOM 0 HE2 PHE A 10 0.074 -2.065 -12.894 1.00 0.86 H new ATOM 0 HZ PHE A 10 0.716 -0.746 -14.893 1.00 0.89 H new ATOM 121 N GLU A 11 -2.011 3.262 -8.094 1.00 0.45 N ATOM 122 CA GLU A 11 -2.841 4.130 -7.239 1.00 0.41 C ATOM 123 C GLU A 11 -1.961 4.974 -6.315 1.00 0.43 C ATOM 124 O GLU A 11 -0.869 4.591 -5.949 1.00 0.45 O ATOM 125 CB GLU A 11 -3.799 3.228 -6.450 1.00 0.37 C ATOM 126 CG GLU A 11 -4.093 3.789 -5.063 1.00 0.35 C ATOM 127 CD GLU A 11 -5.027 4.997 -5.175 1.00 0.46 C ATOM 128 OE1 GLU A 11 -5.205 5.484 -6.280 1.00 1.00 O ATOM 129 OE2 GLU A 11 -5.550 5.411 -4.155 1.00 1.32 O ATOM 0 H GLU A 11 -1.724 2.384 -7.662 1.00 0.45 H new ATOM 0 HA GLU A 11 -3.417 4.831 -7.843 1.00 0.41 H new ATOM 0 HB2 GLU A 11 -4.732 3.118 -7.003 1.00 0.37 H new ATOM 0 HB3 GLU A 11 -3.365 2.233 -6.355 1.00 0.37 H new ATOM 0 HG2 GLU A 11 -4.551 3.021 -4.440 1.00 0.35 H new ATOM 0 HG3 GLU A 11 -3.163 4.082 -4.575 1.00 0.35 H new ATOM 136 N VAL A 12 -2.449 6.126 -5.942 1.00 0.47 N ATOM 137 CA VAL A 12 -1.681 7.035 -5.041 1.00 0.54 C ATOM 138 C VAL A 12 -2.657 8.037 -4.400 1.00 0.59 C ATOM 139 O VAL A 12 -3.291 8.799 -5.104 1.00 0.65 O ATOM 140 CB VAL A 12 -0.639 7.806 -5.857 1.00 0.64 C ATOM 141 CG1 VAL A 12 0.368 8.455 -4.908 1.00 0.85 C ATOM 142 CG2 VAL A 12 0.101 6.851 -6.796 1.00 0.72 C ATOM 0 H VAL A 12 -3.361 6.482 -6.228 1.00 0.47 H new ATOM 0 HA VAL A 12 -1.179 6.451 -4.270 1.00 0.54 H new ATOM 0 HB VAL A 12 -1.143 8.572 -6.446 1.00 0.64 H new ATOM 0 HG11 VAL A 12 1.111 9.004 -5.486 1.00 0.85 H new ATOM 0 HG12 VAL A 12 -0.152 9.141 -4.240 1.00 0.85 H new ATOM 0 HG13 VAL A 12 0.864 7.683 -4.320 1.00 0.85 H new ATOM 0 HG21 VAL A 12 0.840 7.407 -7.372 1.00 0.72 H new ATOM 0 HG22 VAL A 12 0.603 6.081 -6.210 1.00 0.72 H new ATOM 0 HG23 VAL A 12 -0.612 6.383 -7.475 1.00 0.72 H new ATOM 152 N PRO A 13 -2.761 8.014 -3.091 1.00 0.58 N ATOM 153 CA PRO A 13 -2.009 7.109 -2.240 1.00 0.51 C ATOM 154 C PRO A 13 -2.420 5.663 -2.525 1.00 0.42 C ATOM 155 O PRO A 13 -3.523 5.420 -2.973 1.00 0.43 O ATOM 156 CB PRO A 13 -2.359 7.591 -0.829 1.00 0.54 C ATOM 157 CG PRO A 13 -3.712 8.285 -0.981 1.00 0.59 C ATOM 158 CD PRO A 13 -3.653 8.902 -2.377 1.00 0.64 C ATOM 0 HA PRO A 13 -0.931 7.117 -2.398 1.00 0.51 H new ATOM 0 HB2 PRO A 13 -2.418 6.758 -0.129 1.00 0.54 H new ATOM 0 HB3 PRO A 13 -1.603 8.276 -0.446 1.00 0.54 H new ATOM 0 HG2 PRO A 13 -4.536 7.577 -0.891 1.00 0.59 H new ATOM 0 HG3 PRO A 13 -3.860 9.045 -0.214 1.00 0.59 H new ATOM 0 HD2 PRO A 13 -4.638 8.943 -2.842 1.00 0.64 H new ATOM 0 HD3 PRO A 13 -3.270 9.922 -2.351 1.00 0.64 H new ATOM 166 N PRO A 14 -1.513 4.756 -2.274 1.00 0.42 N ATOM 167 CA PRO A 14 -1.739 3.344 -2.513 1.00 0.40 C ATOM 168 C PRO A 14 -2.814 2.799 -1.589 1.00 0.29 C ATOM 169 O PRO A 14 -3.330 1.722 -1.810 1.00 0.42 O ATOM 170 CB PRO A 14 -0.365 2.729 -2.254 1.00 0.59 C ATOM 171 CG PRO A 14 0.323 3.709 -1.302 1.00 0.65 C ATOM 172 CD PRO A 14 -0.204 5.071 -1.737 1.00 0.55 C ATOM 0 HA PRO A 14 -2.108 3.119 -3.514 1.00 0.40 H new ATOM 0 HB2 PRO A 14 -0.452 1.738 -1.808 1.00 0.59 H new ATOM 0 HB3 PRO A 14 0.199 2.614 -3.180 1.00 0.59 H new ATOM 0 HG2 PRO A 14 0.074 3.498 -0.262 1.00 0.65 H new ATOM 0 HG3 PRO A 14 1.408 3.654 -1.388 1.00 0.65 H new ATOM 0 HD2 PRO A 14 -0.268 5.766 -0.900 1.00 0.55 H new ATOM 0 HD3 PRO A 14 0.439 5.533 -2.486 1.00 0.55 H new ATOM 180 N CYS A 15 -3.131 3.496 -0.547 1.00 0.39 N ATOM 181 CA CYS A 15 -4.141 2.966 0.388 1.00 0.54 C ATOM 182 C CYS A 15 -5.022 4.080 0.878 1.00 0.50 C ATOM 183 O CYS A 15 -6.232 3.980 0.908 1.00 0.63 O ATOM 184 CB CYS A 15 -3.396 2.365 1.565 1.00 0.77 C ATOM 185 SG CYS A 15 -1.996 1.406 0.933 1.00 1.53 S ATOM 0 H CYS A 15 -2.737 4.405 -0.303 1.00 0.39 H new ATOM 0 HA CYS A 15 -4.764 2.221 -0.107 1.00 0.54 H new ATOM 0 HB2 CYS A 15 -3.045 3.152 2.232 1.00 0.77 H new ATOM 0 HB3 CYS A 15 -4.060 1.726 2.147 1.00 0.77 H new ATOM 190 N ARG A 16 -4.391 5.129 1.257 1.00 0.41 N ATOM 191 CA ARG A 16 -5.112 6.331 1.784 1.00 0.49 C ATOM 192 C ARG A 16 -4.235 7.057 2.813 1.00 0.50 C ATOM 193 O ARG A 16 -4.457 8.214 3.106 1.00 0.62 O ATOM 194 CB ARG A 16 -6.427 5.895 2.460 1.00 0.62 C ATOM 195 CG ARG A 16 -6.948 6.994 3.393 1.00 1.18 C ATOM 196 CD ARG A 16 -7.248 8.257 2.587 1.00 1.79 C ATOM 197 NE ARG A 16 -8.702 8.301 2.252 1.00 2.23 N ATOM 198 CZ ARG A 16 -9.358 9.430 2.311 1.00 2.81 C ATOM 199 NH1 ARG A 16 -8.714 10.565 2.357 1.00 3.24 N ATOM 200 NH2 ARG A 16 -10.662 9.422 2.320 1.00 3.48 N ATOM 0 H ARG A 16 -3.376 5.224 1.230 1.00 0.41 H new ATOM 0 HA ARG A 16 -5.331 7.003 0.954 1.00 0.49 H new ATOM 0 HB2 ARG A 16 -7.176 5.672 1.700 1.00 0.62 H new ATOM 0 HB3 ARG A 16 -6.264 4.978 3.026 1.00 0.62 H new ATOM 0 HG2 ARG A 16 -7.849 6.654 3.903 1.00 1.18 H new ATOM 0 HG3 ARG A 16 -6.208 7.210 4.164 1.00 1.18 H new ATOM 0 HD2 ARG A 16 -6.969 9.141 3.160 1.00 1.79 H new ATOM 0 HD3 ARG A 16 -6.653 8.268 1.674 1.00 1.79 H new ATOM 0 HE ARG A 16 -9.186 7.446 1.976 1.00 2.23 H new ATOM 0 HH11 ARG A 16 -7.694 10.573 2.347 1.00 3.24 H new ATOM 0 HH12 ARG A 16 -9.231 11.443 2.403 1.00 3.24 H new ATOM 0 HH21 ARG A 16 -11.167 8.537 2.281 1.00 3.48 H new ATOM 0 HH22 ARG A 16 -11.177 10.301 2.366 1.00 3.48 H new ATOM 214 N SER A 17 -3.256 6.399 3.387 1.00 0.46 N ATOM 215 CA SER A 17 -2.422 7.094 4.406 1.00 0.59 C ATOM 216 C SER A 17 -0.961 7.156 3.953 1.00 0.59 C ATOM 217 O SER A 17 -0.351 6.154 3.639 1.00 0.89 O ATOM 218 CB SER A 17 -2.523 6.338 5.726 1.00 0.70 C ATOM 219 OG SER A 17 -2.214 4.973 5.509 1.00 1.14 O ATOM 0 H SER A 17 -3.005 5.429 3.196 1.00 0.46 H new ATOM 0 HA SER A 17 -2.785 8.114 4.533 1.00 0.59 H new ATOM 0 HB2 SER A 17 -1.837 6.766 6.457 1.00 0.70 H new ATOM 0 HB3 SER A 17 -3.528 6.434 6.137 1.00 0.70 H new ATOM 0 HG SER A 17 -1.740 4.876 4.657 1.00 1.14 H new ATOM 225 N ARG A 18 -0.399 8.335 3.926 1.00 0.75 N ATOM 226 CA ARG A 18 1.021 8.486 3.503 1.00 0.95 C ATOM 227 C ARG A 18 1.938 7.851 4.550 1.00 0.71 C ATOM 228 O ARG A 18 2.972 7.297 4.233 1.00 0.97 O ATOM 229 CB ARG A 18 1.360 9.974 3.378 1.00 1.37 C ATOM 230 CG ARG A 18 0.697 10.754 4.516 1.00 1.42 C ATOM 231 CD ARG A 18 1.539 11.987 4.854 1.00 1.82 C ATOM 232 NE ARG A 18 0.997 12.638 6.079 1.00 2.38 N ATOM 233 CZ ARG A 18 1.729 13.487 6.748 1.00 3.01 C ATOM 234 NH1 ARG A 18 2.559 14.272 6.118 1.00 3.69 N ATOM 235 NH2 ARG A 18 1.629 13.552 8.048 1.00 3.47 N ATOM 0 H ARG A 18 -0.867 9.205 4.181 1.00 0.75 H new ATOM 0 HA ARG A 18 1.165 7.993 2.542 1.00 0.95 H new ATOM 0 HB2 ARG A 18 2.440 10.114 3.410 1.00 1.37 H new ATOM 0 HB3 ARG A 18 1.017 10.355 2.416 1.00 1.37 H new ATOM 0 HG2 ARG A 18 -0.309 11.057 4.225 1.00 1.42 H new ATOM 0 HG3 ARG A 18 0.596 10.118 5.395 1.00 1.42 H new ATOM 0 HD2 ARG A 18 2.578 11.699 5.012 1.00 1.82 H new ATOM 0 HD3 ARG A 18 1.526 12.689 4.020 1.00 1.82 H new ATOM 0 HE ARG A 18 0.052 12.420 6.396 1.00 2.38 H new ATOM 0 HH11 ARG A 18 2.636 14.223 5.102 1.00 3.69 H new ATOM 0 HH12 ARG A 18 3.131 14.935 6.641 1.00 3.69 H new ATOM 0 HH21 ARG A 18 0.979 12.939 8.541 1.00 3.47 H new ATOM 0 HH22 ARG A 18 2.201 14.215 8.571 1.00 3.47 H new ATOM 249 N ASP A 19 1.565 7.930 5.796 1.00 0.44 N ATOM 250 CA ASP A 19 2.409 7.335 6.871 1.00 0.46 C ATOM 251 C ASP A 19 2.448 5.820 6.695 1.00 0.41 C ATOM 252 O ASP A 19 3.289 5.138 7.247 1.00 0.47 O ATOM 253 CB ASP A 19 1.809 7.675 8.237 1.00 0.62 C ATOM 254 CG ASP A 19 0.380 7.135 8.318 1.00 0.71 C ATOM 255 OD1 ASP A 19 0.215 5.930 8.221 1.00 1.17 O ATOM 256 OD2 ASP A 19 -0.527 7.936 8.478 1.00 1.43 O ATOM 0 H ASP A 19 0.709 8.382 6.118 1.00 0.44 H new ATOM 0 HA ASP A 19 3.420 7.738 6.810 1.00 0.46 H new ATOM 0 HB2 ASP A 19 2.418 7.242 9.031 1.00 0.62 H new ATOM 0 HB3 ASP A 19 1.810 8.755 8.387 1.00 0.62 H new ATOM 261 N CYS A 20 1.540 5.292 5.928 1.00 0.34 N ATOM 262 CA CYS A 20 1.509 3.820 5.706 1.00 0.33 C ATOM 263 C CYS A 20 2.235 3.509 4.389 1.00 0.34 C ATOM 264 O CYS A 20 2.617 4.408 3.666 1.00 0.50 O ATOM 265 CB CYS A 20 0.040 3.365 5.670 1.00 0.35 C ATOM 266 SG CYS A 20 -0.629 3.370 3.990 1.00 0.45 S ATOM 0 H CYS A 20 0.814 5.818 5.442 1.00 0.34 H new ATOM 0 HA CYS A 20 2.015 3.283 6.508 1.00 0.33 H new ATOM 0 HB2 CYS A 20 -0.039 2.362 6.089 1.00 0.35 H new ATOM 0 HB3 CYS A 20 -0.559 4.022 6.301 1.00 0.35 H new ATOM 271 N ARG A 21 2.449 2.260 4.068 1.00 0.30 N ATOM 272 CA ARG A 21 3.171 1.960 2.802 1.00 0.32 C ATOM 273 C ARG A 21 2.571 0.754 2.084 1.00 0.35 C ATOM 274 O ARG A 21 2.001 -0.140 2.684 1.00 0.40 O ATOM 275 CB ARG A 21 4.639 1.681 3.096 1.00 0.40 C ATOM 276 CG ARG A 21 4.774 0.979 4.448 1.00 0.48 C ATOM 277 CD ARG A 21 6.167 0.359 4.553 1.00 0.88 C ATOM 278 NE ARG A 21 6.345 -0.245 5.901 1.00 1.47 N ATOM 279 CZ ARG A 21 7.508 -0.723 6.248 1.00 1.98 C ATOM 280 NH1 ARG A 21 8.539 0.072 6.334 1.00 2.87 N ATOM 281 NH2 ARG A 21 7.642 -1.996 6.501 1.00 2.24 N ATOM 0 H ARG A 21 2.161 1.450 4.617 1.00 0.30 H new ATOM 0 HA ARG A 21 3.074 2.831 2.154 1.00 0.32 H new ATOM 0 HB2 ARG A 21 5.065 1.059 2.309 1.00 0.40 H new ATOM 0 HB3 ARG A 21 5.201 2.615 3.103 1.00 0.40 H new ATOM 0 HG2 ARG A 21 4.617 1.691 5.259 1.00 0.48 H new ATOM 0 HG3 ARG A 21 4.011 0.208 4.549 1.00 0.48 H new ATOM 0 HD2 ARG A 21 6.296 -0.401 3.783 1.00 0.88 H new ATOM 0 HD3 ARG A 21 6.928 1.120 4.381 1.00 0.88 H new ATOM 0 HE ARG A 21 5.560 -0.285 6.552 1.00 1.47 H new ATOM 0 HH11 ARG A 21 8.435 1.066 6.130 1.00 2.87 H new ATOM 0 HH12 ARG A 21 9.449 -0.300 6.605 1.00 2.87 H new ATOM 0 HH21 ARG A 21 6.837 -2.618 6.427 1.00 2.24 H new ATOM 0 HH22 ARG A 21 8.552 -2.369 6.772 1.00 2.24 H new ATOM 295 N CYS A 22 2.723 0.737 0.788 1.00 0.38 N ATOM 296 CA CYS A 22 2.206 -0.392 -0.033 1.00 0.44 C ATOM 297 C CYS A 22 3.314 -1.440 -0.152 1.00 0.37 C ATOM 298 O CYS A 22 4.439 -1.127 -0.487 1.00 0.40 O ATOM 299 CB CYS A 22 1.828 0.137 -1.428 1.00 0.55 C ATOM 300 SG CYS A 22 1.819 -1.204 -2.657 1.00 1.03 S ATOM 0 H CYS A 22 3.191 1.470 0.256 1.00 0.38 H new ATOM 0 HA CYS A 22 1.325 -0.837 0.429 1.00 0.44 H new ATOM 0 HB2 CYS A 22 0.844 0.605 -1.389 1.00 0.55 H new ATOM 0 HB3 CYS A 22 2.536 0.908 -1.732 1.00 0.55 H new ATOM 305 N VAL A 23 3.012 -2.676 0.119 1.00 0.33 N ATOM 306 CA VAL A 23 4.060 -3.728 0.014 1.00 0.30 C ATOM 307 C VAL A 23 3.716 -4.668 -1.145 1.00 0.27 C ATOM 308 O VAL A 23 3.054 -5.668 -0.951 1.00 0.28 O ATOM 309 CB VAL A 23 4.123 -4.523 1.322 1.00 0.35 C ATOM 310 CG1 VAL A 23 4.868 -5.841 1.095 1.00 0.44 C ATOM 311 CG2 VAL A 23 4.864 -3.701 2.379 1.00 0.38 C ATOM 0 H VAL A 23 2.090 -3.004 0.407 1.00 0.33 H new ATOM 0 HA VAL A 23 5.029 -3.263 -0.169 1.00 0.30 H new ATOM 0 HB VAL A 23 3.109 -4.736 1.662 1.00 0.35 H new ATOM 0 HG11 VAL A 23 4.909 -6.401 2.029 1.00 0.44 H new ATOM 0 HG12 VAL A 23 4.345 -6.430 0.342 1.00 0.44 H new ATOM 0 HG13 VAL A 23 5.881 -5.632 0.753 1.00 0.44 H new ATOM 0 HG21 VAL A 23 4.910 -4.264 3.311 1.00 0.38 H new ATOM 0 HG22 VAL A 23 5.875 -3.489 2.032 1.00 0.38 H new ATOM 0 HG23 VAL A 23 4.335 -2.763 2.548 1.00 0.38 H new ATOM 321 N PRO A 24 4.186 -4.323 -2.317 1.00 0.30 N ATOM 322 CA PRO A 24 3.952 -5.116 -3.501 1.00 0.33 C ATOM 323 C PRO A 24 4.852 -6.345 -3.483 1.00 0.33 C ATOM 324 O PRO A 24 6.049 -6.250 -3.666 1.00 0.39 O ATOM 325 CB PRO A 24 4.256 -4.137 -4.636 1.00 0.45 C ATOM 326 CG PRO A 24 5.228 -3.110 -4.044 1.00 0.49 C ATOM 327 CD PRO A 24 4.971 -3.123 -2.534 1.00 0.38 C ATOM 0 HA PRO A 24 2.944 -5.521 -3.596 1.00 0.33 H new ATOM 0 HB2 PRO A 24 4.700 -4.651 -5.489 1.00 0.45 H new ATOM 0 HB3 PRO A 24 3.346 -3.655 -4.993 1.00 0.45 H new ATOM 0 HG2 PRO A 24 6.262 -3.374 -4.268 1.00 0.49 H new ATOM 0 HG3 PRO A 24 5.054 -2.119 -4.463 1.00 0.49 H new ATOM 0 HD2 PRO A 24 5.904 -3.150 -1.971 1.00 0.38 H new ATOM 0 HD3 PRO A 24 4.432 -2.231 -2.214 1.00 0.38 H new ATOM 335 N ILE A 25 4.278 -7.492 -3.279 1.00 0.40 N ATOM 336 CA ILE A 25 5.080 -8.734 -3.264 1.00 0.48 C ATOM 337 C ILE A 25 4.511 -9.674 -4.285 1.00 0.82 C ATOM 338 O ILE A 25 5.219 -10.395 -4.959 1.00 0.88 O ATOM 339 CB ILE A 25 5.045 -9.384 -1.874 1.00 0.88 C ATOM 340 CG1 ILE A 25 3.831 -10.318 -1.772 1.00 1.28 C ATOM 341 CG2 ILE A 25 4.946 -8.299 -0.799 1.00 1.03 C ATOM 342 CD1 ILE A 25 3.652 -10.782 -0.327 1.00 1.77 C ATOM 0 H ILE A 25 3.279 -7.621 -3.121 1.00 0.40 H new ATOM 0 HA ILE A 25 6.119 -8.503 -3.500 1.00 0.48 H new ATOM 0 HB ILE A 25 5.959 -9.959 -1.724 1.00 0.88 H new ATOM 0 HG12 ILE A 25 2.934 -9.800 -2.111 1.00 1.28 H new ATOM 0 HG13 ILE A 25 3.968 -11.180 -2.426 1.00 1.28 H new ATOM 0 HG21 ILE A 25 4.921 -8.764 0.186 1.00 1.03 H new ATOM 0 HG22 ILE A 25 5.811 -7.639 -0.867 1.00 1.03 H new ATOM 0 HG23 ILE A 25 4.035 -7.720 -0.950 1.00 1.03 H new ATOM 0 HD11 ILE A 25 2.789 -11.444 -0.262 1.00 1.77 H new ATOM 0 HD12 ILE A 25 4.545 -11.317 -0.003 1.00 1.77 H new ATOM 0 HD13 ILE A 25 3.494 -9.916 0.316 1.00 1.77 H new ATOM 354 N GLY A 26 3.236 -9.657 -4.423 1.00 1.21 N ATOM 355 CA GLY A 26 2.641 -10.531 -5.415 1.00 1.71 C ATOM 356 C GLY A 26 3.109 -10.038 -6.746 1.00 0.93 C ATOM 357 O GLY A 26 2.915 -8.897 -7.117 1.00 1.37 O ATOM 0 H GLY A 26 2.587 -9.076 -3.891 1.00 1.21 H new ATOM 0 HA2 GLY A 26 2.946 -11.565 -5.255 1.00 1.71 H new ATOM 0 HA3 GLY A 26 1.553 -10.506 -5.352 1.00 1.71 H new ATOM 361 N LEU A 27 3.738 -10.884 -7.453 1.00 0.68 N ATOM 362 CA LEU A 27 4.248 -10.495 -8.789 1.00 1.45 C ATOM 363 C LEU A 27 3.150 -9.700 -9.506 1.00 1.74 C ATOM 364 O LEU A 27 3.413 -8.905 -10.386 1.00 2.29 O ATOM 365 CB LEU A 27 4.608 -11.747 -9.593 1.00 2.13 C ATOM 366 CG LEU A 27 5.736 -12.501 -8.883 1.00 2.20 C ATOM 367 CD1 LEU A 27 5.592 -14.003 -9.139 1.00 2.49 C ATOM 368 CD2 LEU A 27 7.087 -12.021 -9.420 1.00 3.08 C ATOM 0 H LEU A 27 3.933 -11.846 -7.176 1.00 0.68 H new ATOM 0 HA LEU A 27 5.145 -9.884 -8.690 1.00 1.45 H new ATOM 0 HB2 LEU A 27 3.734 -12.390 -9.696 1.00 2.13 H new ATOM 0 HB3 LEU A 27 4.919 -11.469 -10.600 1.00 2.13 H new ATOM 0 HG LEU A 27 5.680 -12.309 -7.811 1.00 2.20 H new ATOM 0 HD11 LEU A 27 6.396 -14.537 -8.633 1.00 2.49 H new ATOM 0 HD12 LEU A 27 4.631 -14.347 -8.757 1.00 2.49 H new ATOM 0 HD13 LEU A 27 5.646 -14.196 -10.210 1.00 2.49 H new ATOM 0 HD21 LEU A 27 7.891 -12.557 -8.915 1.00 3.08 H new ATOM 0 HD22 LEU A 27 7.141 -12.212 -10.492 1.00 3.08 H new ATOM 0 HD23 LEU A 27 7.193 -10.952 -9.236 1.00 3.08 H new ATOM 380 N PHE A 28 1.913 -9.911 -9.118 1.00 1.49 N ATOM 381 CA PHE A 28 0.789 -9.176 -9.751 1.00 1.75 C ATOM 382 C PHE A 28 0.054 -8.305 -8.719 1.00 1.27 C ATOM 383 O PHE A 28 -0.748 -7.468 -9.084 1.00 1.37 O ATOM 384 CB PHE A 28 -0.200 -10.186 -10.331 1.00 2.21 C ATOM 385 CG PHE A 28 0.413 -10.856 -11.535 1.00 2.86 C ATOM 386 CD1 PHE A 28 0.788 -10.092 -12.646 1.00 3.53 C ATOM 387 CD2 PHE A 28 0.612 -12.241 -11.538 1.00 3.22 C ATOM 388 CE1 PHE A 28 1.361 -10.714 -13.761 1.00 4.11 C ATOM 389 CE2 PHE A 28 1.185 -12.864 -12.653 1.00 3.82 C ATOM 390 CZ PHE A 28 1.559 -12.100 -13.765 1.00 4.10 C ATOM 0 H PHE A 28 1.640 -10.566 -8.385 1.00 1.49 H new ATOM 0 HA PHE A 28 1.191 -8.533 -10.534 1.00 1.75 H new ATOM 0 HB2 PHE A 28 -0.458 -10.931 -9.579 1.00 2.21 H new ATOM 0 HB3 PHE A 28 -1.126 -9.684 -10.613 1.00 2.21 H new ATOM 0 HD1 PHE A 28 0.635 -9.023 -12.643 1.00 3.53 H new ATOM 0 HD2 PHE A 28 0.323 -12.830 -10.680 1.00 3.22 H new ATOM 0 HE1 PHE A 28 1.651 -10.125 -14.619 1.00 4.11 H new ATOM 0 HE2 PHE A 28 1.338 -13.933 -12.655 1.00 3.82 H new ATOM 0 HZ PHE A 28 2.000 -12.580 -14.626 1.00 4.10 H new ATOM 400 N VAL A 29 0.279 -8.490 -7.435 1.00 0.85 N ATOM 401 CA VAL A 29 -0.472 -7.653 -6.454 1.00 0.50 C ATOM 402 C VAL A 29 0.399 -7.233 -5.272 1.00 0.40 C ATOM 403 O VAL A 29 1.449 -7.790 -5.001 1.00 0.53 O ATOM 404 CB VAL A 29 -1.660 -8.453 -5.915 1.00 0.60 C ATOM 405 CG1 VAL A 29 -1.157 -9.719 -5.220 1.00 1.49 C ATOM 406 CG2 VAL A 29 -2.441 -7.599 -4.914 1.00 1.41 C ATOM 0 H VAL A 29 0.932 -9.166 -7.038 1.00 0.85 H new ATOM 0 HA VAL A 29 -0.802 -6.754 -6.975 1.00 0.50 H new ATOM 0 HB VAL A 29 -2.312 -8.730 -6.744 1.00 0.60 H new ATOM 0 HG11 VAL A 29 -2.006 -10.286 -4.838 1.00 1.49 H new ATOM 0 HG12 VAL A 29 -0.604 -10.330 -5.933 1.00 1.49 H new ATOM 0 HG13 VAL A 29 -0.502 -9.444 -4.393 1.00 1.49 H new ATOM 0 HG21 VAL A 29 -3.287 -8.170 -4.531 1.00 1.41 H new ATOM 0 HG22 VAL A 29 -1.788 -7.319 -4.087 1.00 1.41 H new ATOM 0 HG23 VAL A 29 -2.805 -6.699 -5.410 1.00 1.41 H new ATOM 416 N GLY A 30 -0.073 -6.262 -4.545 1.00 0.33 N ATOM 417 CA GLY A 30 0.646 -5.786 -3.346 1.00 0.30 C ATOM 418 C GLY A 30 -0.385 -5.671 -2.232 1.00 0.28 C ATOM 419 O GLY A 30 -1.544 -5.984 -2.425 1.00 0.41 O ATOM 0 H GLY A 30 -0.946 -5.772 -4.740 1.00 0.33 H new ATOM 0 HA2 GLY A 30 1.439 -6.481 -3.069 1.00 0.30 H new ATOM 0 HA3 GLY A 30 1.119 -4.823 -3.536 1.00 0.30 H new ATOM 423 N PHE A 31 0.006 -5.251 -1.073 1.00 0.24 N ATOM 424 CA PHE A 31 -0.970 -5.147 0.023 1.00 0.24 C ATOM 425 C PHE A 31 -0.667 -3.944 0.889 1.00 0.26 C ATOM 426 O PHE A 31 0.462 -3.588 1.115 1.00 0.33 O ATOM 427 CB PHE A 31 -0.912 -6.418 0.823 1.00 0.29 C ATOM 428 CG PHE A 31 -1.059 -7.553 -0.147 1.00 0.32 C ATOM 429 CD1 PHE A 31 -2.331 -7.967 -0.503 1.00 0.38 C ATOM 430 CD2 PHE A 31 0.063 -8.177 -0.690 1.00 0.41 C ATOM 431 CE1 PHE A 31 -2.502 -9.024 -1.405 1.00 0.49 C ATOM 432 CE2 PHE A 31 -0.094 -9.234 -1.595 1.00 0.51 C ATOM 433 CZ PHE A 31 -1.380 -9.660 -1.952 1.00 0.53 C ATOM 0 H PHE A 31 0.960 -4.976 -0.839 1.00 0.24 H new ATOM 0 HA PHE A 31 -1.975 -5.012 -0.378 1.00 0.24 H new ATOM 0 HB2 PHE A 31 0.032 -6.491 1.363 1.00 0.29 H new ATOM 0 HB3 PHE A 31 -1.707 -6.442 1.568 1.00 0.29 H new ATOM 0 HD1 PHE A 31 -3.195 -7.473 -0.083 1.00 0.38 H new ATOM 0 HD2 PHE A 31 1.053 -7.845 -0.413 1.00 0.41 H new ATOM 0 HE1 PHE A 31 -3.495 -9.348 -1.678 1.00 0.49 H new ATOM 0 HE2 PHE A 31 0.774 -9.719 -2.017 1.00 0.51 H new ATOM 0 HZ PHE A 31 -1.506 -10.477 -2.647 1.00 0.53 H new ATOM 443 N CYS A 32 -1.684 -3.302 1.352 1.00 0.29 N ATOM 444 CA CYS A 32 -1.496 -2.089 2.170 1.00 0.33 C ATOM 445 C CYS A 32 -1.295 -2.454 3.635 1.00 0.30 C ATOM 446 O CYS A 32 -1.808 -3.440 4.124 1.00 0.33 O ATOM 447 CB CYS A 32 -2.775 -1.269 2.059 1.00 0.46 C ATOM 448 SG CYS A 32 -2.814 -0.377 0.492 1.00 0.75 S ATOM 0 H CYS A 32 -2.656 -3.570 1.197 1.00 0.29 H new ATOM 0 HA CYS A 32 -0.622 -1.541 1.820 1.00 0.33 H new ATOM 0 HB2 CYS A 32 -3.643 -1.924 2.134 1.00 0.46 H new ATOM 0 HB3 CYS A 32 -2.836 -0.564 2.888 1.00 0.46 H new ATOM 453 N ILE A 33 -0.558 -1.646 4.341 1.00 0.32 N ATOM 454 CA ILE A 33 -0.328 -1.915 5.781 1.00 0.35 C ATOM 455 C ILE A 33 -0.129 -0.590 6.507 1.00 0.37 C ATOM 456 O ILE A 33 0.374 0.364 5.953 1.00 0.40 O ATOM 457 CB ILE A 33 0.923 -2.761 5.959 1.00 0.39 C ATOM 458 CG1 ILE A 33 2.066 -2.115 5.166 1.00 0.37 C ATOM 459 CG2 ILE A 33 0.658 -4.190 5.470 1.00 0.49 C ATOM 460 CD1 ILE A 33 2.140 -2.689 3.746 1.00 0.43 C ATOM 0 H ILE A 33 -0.104 -0.808 3.979 1.00 0.32 H new ATOM 0 HA ILE A 33 -1.188 -2.448 6.188 1.00 0.35 H new ATOM 0 HB ILE A 33 1.200 -2.811 7.012 1.00 0.39 H new ATOM 0 HG12 ILE A 33 1.917 -1.036 5.119 1.00 0.37 H new ATOM 0 HG13 ILE A 33 3.012 -2.284 5.681 1.00 0.37 H new ATOM 0 HG21 ILE A 33 1.558 -4.792 5.600 1.00 0.49 H new ATOM 0 HG22 ILE A 33 -0.157 -4.627 6.047 1.00 0.49 H new ATOM 0 HG23 ILE A 33 0.385 -4.169 4.415 1.00 0.49 H new ATOM 0 HD11 ILE A 33 2.958 -2.215 3.204 1.00 0.43 H new ATOM 0 HD12 ILE A 33 2.313 -3.764 3.797 1.00 0.43 H new ATOM 0 HD13 ILE A 33 1.201 -2.497 3.226 1.00 0.43 H new ATOM 472 N HIS A 34 -0.501 -0.539 7.748 1.00 0.38 N ATOM 473 CA HIS A 34 -0.324 0.715 8.540 1.00 0.41 C ATOM 474 C HIS A 34 0.438 0.392 9.829 1.00 0.38 C ATOM 475 O HIS A 34 -0.155 0.104 10.850 1.00 0.46 O ATOM 476 CB HIS A 34 -1.684 1.333 8.891 1.00 0.54 C ATOM 477 CG HIS A 34 -2.447 0.416 9.801 1.00 0.60 C ATOM 478 ND1 HIS A 34 -3.045 0.861 10.969 1.00 0.91 N ATOM 479 CD2 HIS A 34 -2.719 -0.923 9.725 1.00 0.59 C ATOM 480 CE1 HIS A 34 -3.640 -0.198 11.546 1.00 0.98 C ATOM 481 NE2 HIS A 34 -3.473 -1.312 10.829 1.00 0.77 N ATOM 0 H HIS A 34 -0.924 -1.315 8.258 1.00 0.38 H new ATOM 0 HA HIS A 34 0.238 1.432 7.942 1.00 0.41 H new ATOM 0 HB2 HIS A 34 -1.539 2.300 9.374 1.00 0.54 H new ATOM 0 HB3 HIS A 34 -2.256 1.514 7.981 1.00 0.54 H new ATOM 0 HD1 HIS A 34 -3.036 1.817 11.326 1.00 0.91 H new ATOM 0 HD2 HIS A 34 -2.398 -1.579 8.929 1.00 0.59 H new ATOM 0 HE1 HIS A 34 -4.187 -0.153 12.476 1.00 0.98 H new ATOM 489 N PRO A 35 1.738 0.457 9.741 1.00 0.43 N ATOM 490 CA PRO A 35 2.604 0.188 10.868 1.00 0.50 C ATOM 491 C PRO A 35 2.462 1.302 11.901 1.00 0.59 C ATOM 492 O PRO A 35 1.757 2.268 11.682 1.00 0.61 O ATOM 493 CB PRO A 35 3.991 0.108 10.225 1.00 0.67 C ATOM 494 CG PRO A 35 3.883 0.939 8.945 1.00 0.72 C ATOM 495 CD PRO A 35 2.423 0.800 8.515 1.00 0.61 C ATOM 0 HA PRO A 35 2.378 -0.724 11.420 1.00 0.50 H new ATOM 0 HB2 PRO A 35 4.758 0.505 10.890 1.00 0.67 H new ATOM 0 HB3 PRO A 35 4.265 -0.924 10.004 1.00 0.67 H new ATOM 0 HG2 PRO A 35 4.145 1.981 9.126 1.00 0.72 H new ATOM 0 HG3 PRO A 35 4.560 0.570 8.175 1.00 0.72 H new ATOM 0 HD2 PRO A 35 2.041 1.727 8.088 1.00 0.61 H new ATOM 0 HD3 PRO A 35 2.300 0.026 7.757 1.00 0.61 H new ATOM 503 N THR A 36 3.118 1.175 13.015 1.00 0.73 N ATOM 504 CA THR A 36 3.017 2.230 14.061 1.00 0.92 C ATOM 505 C THR A 36 3.973 3.375 13.724 1.00 1.16 C ATOM 506 O THR A 36 4.993 3.179 13.094 1.00 1.38 O ATOM 507 CB THR A 36 3.386 1.640 15.424 1.00 1.07 C ATOM 508 OG1 THR A 36 3.511 0.231 15.310 1.00 1.75 O ATOM 509 CG2 THR A 36 2.295 1.977 16.442 1.00 2.17 C ATOM 0 H THR A 36 3.721 0.387 13.249 1.00 0.73 H new ATOM 0 HA THR A 36 1.995 2.608 14.096 1.00 0.92 H new ATOM 0 HB THR A 36 4.333 2.063 15.758 1.00 1.07 H new ATOM 0 HG1 THR A 36 3.749 -0.148 16.182 1.00 1.75 H new ATOM 0 HG21 THR A 36 2.560 1.556 17.412 1.00 2.17 H new ATOM 0 HG22 THR A 36 2.201 3.059 16.530 1.00 2.17 H new ATOM 0 HG23 THR A 36 1.346 1.556 16.111 1.00 2.17 H new ATOM 517 N GLY A 37 3.651 4.569 14.138 1.00 1.64 N ATOM 518 CA GLY A 37 4.541 5.725 13.842 1.00 2.05 C ATOM 519 C GLY A 37 4.718 6.570 15.104 1.00 2.43 C ATOM 520 O GLY A 37 3.928 6.406 16.019 1.00 2.68 O ATOM 521 OXT GLY A 37 5.642 7.367 15.135 1.00 3.01 O ATOM 0 H GLY A 37 2.809 4.794 14.669 1.00 1.64 H new ATOM 0 HA2 GLY A 37 5.510 5.371 13.490 1.00 2.05 H new ATOM 0 HA3 GLY A 37 4.114 6.331 13.043 1.00 2.05 H new TER 525 GLY A 37 CONECT 30 266 CONECT 71 300 CONECT 185 448 CONECT 266 30 CONECT 300 71 CONECT 448 185 END