USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) HEADER NEUROTOXIN 28-JUN-95 1OAV TITLE OMEGA-AGATOXIN IVA COMPND MOL_ID: 1; COMPND 2 MOLECULE: OMEGA-AGATOXIN IVA; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGELENOPSIS APERTA; SOURCE 3 ORGANISM_TAXID: 6908 KEYWDS NEUROTOXIN EXPDTA SOLUTION NMR AUTHOR J.I.KIM,S.KONISHI,H.IWAI,T.KOHNO,H.GOUDA,I.SHIMADA,K.SATO, AUTHOR 2 Y.ARATA REVDAT 2 24-FEB-09 1OAV 1 VERSN REVDAT 1 15-OCT-95 1OAV 0 JRNL AUTH J.I.KIM,S.KONISHI,H.IWAI,T.KOHNO,H.GOUDA,I.SHIMADA, JRNL AUTH 2 K.SATO,Y.ARATA JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE JRNL TITL 2 CALCIUM CHANNEL ANTAGONIST OMEGA-AGATOXIN IVA: JRNL TITL 3 CONSENSUS MOLECULAR FOLDING OF CALCIUM CHANNEL JRNL TITL 4 BLOCKERS. JRNL REF J.MOL.BIOL. V. 250 659 1995 JRNL REFN ISSN 0022-2836 JRNL PMID 7623383 JRNL DOI 10.1006/JMBI.1995.0406 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 1OAV 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 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 LYS A 3 64.21 71.07 REMARK 500 PRO A 18 -151.78 -80.73 REMARK 500 CYS A 20 -75.10 -87.56 REMARK 500 ARG A 21 -29.49 -35.51 REMARK 500 CYS A 25 87.25 -66.57 REMARK 500 CYS A 27 -168.86 -107.15 REMARK 500 SER A 28 30.93 -88.12 REMARK 500 ILE A 29 19.38 52.19 REMARK 500 ARG A 39 98.90 28.84 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 21 0.18 SIDE_CHAIN REMARK 500 ARG A 23 0.30 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1OAW RELATED DB: PDB DBREF 1OAV A 1 48 UNP P30288 TOG4A_AGEAP 1 48 SEQRES 1 A 48 LYS LYS LYS CYS ILE ALA LYS ASP TYR GLY ARG CYS LYS SEQRES 2 A 48 TRP GLY GLY THR PRO CYS CYS ARG GLY ARG GLY CYS ILE SEQRES 3 A 48 CYS SER ILE MET GLY THR ASN CYS GLU CYS LYS PRO ARG SEQRES 4 A 48 LEU ILE MET GLU GLY LEU GLY LEU ALA SHEET 1 A 3 GLY A 10 CYS A 12 0 SHEET 2 A 3 CYS A 34 LYS A 37 -1 SHEET 3 A 3 GLY A 24 CYS A 27 -1 SSBOND *** CYS A 4 CYS A 20 1555 1555 2.02 SSBOND *** CYS A 12 CYS A 25 1555 1555 2.02 SSBOND *** CYS A 19 CYS A 36 1555 1555 2.02 SSBOND *** CYS A 27 CYS A 34 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 LYS N :NH3+ -164:sc= -0.0865 (180deg=-0.761) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0787) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -150:sc= -0.171 (180deg=-1.1) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 130:sc= -1.64! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0183 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.136) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.108 5.958 1.293 1.00 0.00 N ATOM 2 CA LYS A 1 -15.373 4.692 1.570 1.00 0.00 C ATOM 3 C LYS A 1 -14.500 4.870 2.815 1.00 0.00 C ATOM 4 O LYS A 1 -13.309 5.094 2.724 1.00 0.00 O ATOM 5 CB LYS A 1 -14.487 4.346 0.372 1.00 0.00 C ATOM 6 CG LYS A 1 -15.345 4.271 -0.892 1.00 0.00 C ATOM 7 CD LYS A 1 -16.422 3.197 -0.718 1.00 0.00 C ATOM 8 CE LYS A 1 -16.605 2.438 -2.034 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.138 3.365 -3.072 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.889 5.769 0.633 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.491 6.339 2.182 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.458 6.651 0.871 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.087 3.886 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.709 5.100 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.985 3.393 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.809 5.238 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.721 4.038 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.137 2.506 0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.363 3.657 -0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.653 2.019 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.290 1.602 -1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.453 2.817 -3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.942 3.897 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.391 4.029 -3.361 1.00 0.00 H new ATOM 25 N LYS A 2 -15.084 4.774 3.978 1.00 0.00 N ATOM 26 CA LYS A 2 -14.289 4.939 5.228 1.00 0.00 C ATOM 27 C LYS A 2 -13.720 3.583 5.654 1.00 0.00 C ATOM 28 O LYS A 2 -13.809 2.609 4.933 1.00 0.00 O ATOM 29 CB LYS A 2 -15.193 5.487 6.335 1.00 0.00 C ATOM 30 CG LYS A 2 -16.099 6.578 5.757 1.00 0.00 C ATOM 31 CD LYS A 2 -16.620 7.464 6.890 1.00 0.00 C ATOM 32 CE LYS A 2 -17.010 8.833 6.329 1.00 0.00 C ATOM 33 NZ LYS A 2 -18.250 9.312 7.002 1.00 0.00 N ATOM 0 H LYS A 2 -16.077 4.588 4.117 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.469 5.635 5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.796 4.684 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.588 5.893 7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.546 7.180 5.036 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.934 6.126 5.222 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.481 6.995 7.366 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.855 7.578 7.658 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.200 9.546 6.485 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.171 8.764 5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.515 10.243 6.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.021 8.636 6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.081 9.393 8.025 1.00 0.00 H new ATOM 47 N LYS A 3 -13.133 3.512 6.818 1.00 0.00 N ATOM 48 CA LYS A 3 -12.558 2.217 7.284 1.00 0.00 C ATOM 49 C LYS A 3 -11.308 1.890 6.464 1.00 0.00 C ATOM 50 O LYS A 3 -11.268 0.917 5.737 1.00 0.00 O ATOM 51 CB LYS A 3 -13.594 1.105 7.102 1.00 0.00 C ATOM 52 CG LYS A 3 -13.672 0.266 8.379 1.00 0.00 C ATOM 53 CD LYS A 3 -13.273 -1.178 8.067 1.00 0.00 C ATOM 54 CE LYS A 3 -13.259 -1.994 9.361 1.00 0.00 C ATOM 55 NZ LYS A 3 -12.446 -1.282 10.388 1.00 0.00 N ATOM 0 H LYS A 3 -13.027 4.293 7.466 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.291 2.295 8.338 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.570 1.536 6.877 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.321 0.474 6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.011 0.681 9.140 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.683 0.295 8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.975 -1.615 7.356 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.289 -1.202 7.599 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.277 -2.139 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.843 -2.984 9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.011 -1.976 11.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.701 -0.729 9.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.059 -0.643 10.934 1.00 0.00 H new ATOM 69 N CYS A 4 -10.288 2.698 6.572 1.00 0.00 N ATOM 70 CA CYS A 4 -9.046 2.441 5.801 1.00 0.00 C ATOM 71 C CYS A 4 -7.894 3.273 6.381 1.00 0.00 C ATOM 72 O CYS A 4 -8.040 3.923 7.397 1.00 0.00 O ATOM 73 CB CYS A 4 -9.284 2.811 4.344 1.00 0.00 C ATOM 74 SG CYS A 4 -10.081 4.429 4.257 1.00 0.00 S ATOM 0 H CYS A 4 -10.265 3.528 7.165 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.779 1.386 5.867 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.338 2.830 3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.910 2.059 3.864 1.00 0.00 H new ATOM 79 N ILE A 5 -6.746 3.252 5.753 1.00 0.00 N ATOM 80 CA ILE A 5 -5.589 4.036 6.286 1.00 0.00 C ATOM 81 C ILE A 5 -5.131 5.068 5.252 1.00 0.00 C ATOM 82 O ILE A 5 -4.479 4.742 4.280 1.00 0.00 O ATOM 83 CB ILE A 5 -4.433 3.085 6.595 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.883 2.058 7.636 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.249 3.882 7.145 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.942 0.852 7.600 1.00 0.00 C ATOM 0 H ILE A 5 -6.559 2.728 4.898 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.898 4.553 7.194 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.132 2.571 5.682 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.880 2.506 8.630 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.906 1.741 7.432 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.425 3.204 7.365 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.928 4.615 6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.549 4.397 8.058 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.261 0.119 8.341 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.968 0.400 6.608 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.926 1.176 7.825 1.00 0.00 H new ATOM 98 N ALA A 6 -5.464 6.314 5.457 1.00 0.00 N ATOM 99 CA ALA A 6 -5.053 7.370 4.492 1.00 0.00 C ATOM 100 C ALA A 6 -3.599 7.772 4.736 1.00 0.00 C ATOM 101 O ALA A 6 -3.096 8.706 4.144 1.00 0.00 O ATOM 102 CB ALA A 6 -5.952 8.593 4.670 1.00 0.00 C ATOM 0 H ALA A 6 -6.005 6.646 6.255 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.149 6.982 3.478 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.654 9.369 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.989 8.313 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.855 8.971 5.688 1.00 0.00 H new ATOM 108 N LYS A 7 -2.920 7.080 5.604 1.00 0.00 N ATOM 109 CA LYS A 7 -1.500 7.429 5.886 1.00 0.00 C ATOM 110 C LYS A 7 -0.587 6.783 4.840 1.00 0.00 C ATOM 111 O LYS A 7 -0.413 5.580 4.818 1.00 0.00 O ATOM 112 CB LYS A 7 -1.116 6.918 7.276 1.00 0.00 C ATOM 113 CG LYS A 7 -1.986 7.603 8.332 1.00 0.00 C ATOM 114 CD LYS A 7 -1.454 7.267 9.727 1.00 0.00 C ATOM 115 CE LYS A 7 -0.676 8.463 10.278 1.00 0.00 C ATOM 116 NZ LYS A 7 -1.585 9.313 11.097 1.00 0.00 N ATOM 0 H LYS A 7 -3.286 6.287 6.131 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.384 8.512 5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.248 5.837 7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.063 7.120 7.471 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.980 8.682 8.179 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.020 7.273 8.236 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.280 7.019 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.808 6.390 9.680 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.161 8.117 10.885 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.256 9.046 9.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.056 10.126 11.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.369 9.653 10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.965 8.754 11.887 1.00 0.00 H new ATOM 130 N ASP A 8 0.005 7.572 3.979 1.00 0.00 N ATOM 131 CA ASP A 8 0.914 7.003 2.948 1.00 0.00 C ATOM 132 C ASP A 8 1.809 5.963 3.614 1.00 0.00 C ATOM 133 O ASP A 8 2.270 6.147 4.723 1.00 0.00 O ATOM 134 CB ASP A 8 1.777 8.119 2.354 1.00 0.00 C ATOM 135 CG ASP A 8 0.897 9.060 1.529 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.348 9.983 2.106 1.00 0.00 O ATOM 137 OD2 ASP A 8 0.788 8.841 0.333 1.00 0.00 O ATOM 0 H ASP A 8 -0.104 8.586 3.949 1.00 0.00 H new ATOM 0 HA ASP A 8 0.333 6.541 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.273 8.673 3.151 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.560 7.693 1.727 1.00 0.00 H new ATOM 142 N TYR A 9 2.047 4.865 2.962 1.00 0.00 N ATOM 143 CA TYR A 9 2.896 3.818 3.584 1.00 0.00 C ATOM 144 C TYR A 9 2.267 3.441 4.925 1.00 0.00 C ATOM 145 O TYR A 9 2.936 3.337 5.934 1.00 0.00 O ATOM 146 CB TYR A 9 4.296 4.380 3.816 1.00 0.00 C ATOM 147 CG TYR A 9 5.206 3.969 2.685 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.720 2.668 2.636 1.00 0.00 C ATOM 149 CD2 TYR A 9 5.542 4.893 1.688 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.570 2.291 1.589 1.00 0.00 C ATOM 151 CE2 TYR A 9 6.389 4.515 0.641 1.00 0.00 C ATOM 152 CZ TYR A 9 6.904 3.214 0.592 1.00 0.00 C ATOM 153 OH TYR A 9 7.744 2.844 -0.439 1.00 0.00 O ATOM 0 H TYR A 9 1.693 4.647 2.031 1.00 0.00 H new ATOM 0 HA TYR A 9 2.966 2.943 2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.255 5.467 3.885 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.692 4.015 4.764 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.461 1.955 3.405 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.147 5.897 1.727 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.968 1.288 1.551 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.646 5.227 -0.130 1.00 0.00 H new ATOM 0 HH TYR A 9 7.338 3.091 -1.296 1.00 0.00 H new ATOM 163 N GLY A 10 0.974 3.261 4.941 1.00 0.00 N ATOM 164 CA GLY A 10 0.279 2.920 6.217 1.00 0.00 C ATOM 165 C GLY A 10 0.227 1.404 6.409 1.00 0.00 C ATOM 166 O GLY A 10 -0.475 0.703 5.708 1.00 0.00 O ATOM 0 H GLY A 10 0.367 3.335 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.800 3.381 7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.732 3.326 6.207 1.00 0.00 H new ATOM 170 N ARG A 11 0.954 0.895 7.367 1.00 0.00 N ATOM 171 CA ARG A 11 0.940 -0.573 7.618 1.00 0.00 C ATOM 172 C ARG A 11 -0.498 -1.087 7.548 1.00 0.00 C ATOM 173 O ARG A 11 -1.357 -0.663 8.294 1.00 0.00 O ATOM 174 CB ARG A 11 1.512 -0.858 9.008 1.00 0.00 C ATOM 175 CG ARG A 11 3.037 -0.932 8.929 1.00 0.00 C ATOM 176 CD ARG A 11 3.526 -2.171 9.680 1.00 0.00 C ATOM 177 NE ARG A 11 4.269 -1.751 10.901 1.00 0.00 N ATOM 178 CZ ARG A 11 5.552 -1.523 10.836 1.00 0.00 C ATOM 179 NH1 ARG A 11 6.134 -1.398 9.674 1.00 0.00 N ATOM 180 NH2 ARG A 11 6.254 -1.421 11.931 1.00 0.00 N ATOM 0 H ARG A 11 1.558 1.435 7.987 1.00 0.00 H new ATOM 0 HA ARG A 11 1.545 -1.076 6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.211 -0.075 9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.112 -1.796 9.392 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.356 -0.975 7.888 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.478 -0.034 9.361 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.680 -2.800 9.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.171 -2.768 9.036 1.00 0.00 H new ATOM 0 HE ARG A 11 3.775 -1.642 11.787 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.586 -1.479 8.818 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.137 -1.220 9.623 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.800 -1.520 12.839 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.257 -1.243 11.879 1.00 0.00 H new ATOM 194 N CYS A 12 -0.767 -1.996 6.655 1.00 0.00 N ATOM 195 CA CYS A 12 -2.150 -2.535 6.537 1.00 0.00 C ATOM 196 C CYS A 12 -2.073 -4.032 6.208 1.00 0.00 C ATOM 197 O CYS A 12 -1.013 -4.568 5.954 1.00 0.00 O ATOM 198 CB CYS A 12 -2.904 -1.736 5.446 1.00 0.00 C ATOM 199 SG CYS A 12 -3.532 -2.807 4.116 1.00 0.00 S ATOM 0 H CYS A 12 -0.090 -2.389 6.002 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.698 -2.426 7.473 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.737 -1.200 5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.236 -0.986 5.021 1.00 0.00 H new ATOM 204 N LYS A 13 -3.190 -4.708 6.210 1.00 0.00 N ATOM 205 CA LYS A 13 -3.177 -6.165 5.893 1.00 0.00 C ATOM 206 C LYS A 13 -4.261 -6.462 4.856 1.00 0.00 C ATOM 207 O LYS A 13 -5.262 -5.779 4.777 1.00 0.00 O ATOM 208 CB LYS A 13 -3.438 -6.999 7.160 1.00 0.00 C ATOM 209 CG LYS A 13 -3.725 -6.087 8.358 1.00 0.00 C ATOM 210 CD LYS A 13 -3.508 -6.866 9.658 1.00 0.00 C ATOM 211 CE LYS A 13 -4.816 -7.540 10.077 1.00 0.00 C ATOM 212 NZ LYS A 13 -5.217 -7.049 11.426 1.00 0.00 N ATOM 0 H LYS A 13 -4.109 -4.316 6.417 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.197 -6.431 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.283 -7.667 6.994 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.573 -7.627 7.373 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.070 -5.216 8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.749 -5.718 8.310 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.729 -7.616 9.519 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.166 -6.193 10.444 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.599 -7.322 9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.691 -8.623 10.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.106 -7.507 11.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.472 -7.279 12.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.353 -6.018 11.394 1.00 0.00 H new ATOM 226 N TRP A 14 -4.064 -7.472 4.055 1.00 0.00 N ATOM 227 CA TRP A 14 -5.078 -7.812 3.015 1.00 0.00 C ATOM 228 C TRP A 14 -6.357 -8.297 3.684 1.00 0.00 C ATOM 229 O TRP A 14 -7.390 -8.435 3.059 1.00 0.00 O ATOM 230 CB TRP A 14 -4.529 -8.914 2.115 1.00 0.00 C ATOM 231 CG TRP A 14 -3.142 -8.565 1.691 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.529 -7.378 1.909 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.181 -9.388 0.979 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.265 -7.427 1.376 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.004 -8.636 0.793 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.216 -10.696 0.480 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.100 -9.148 0.143 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.097 -11.230 -0.185 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.062 -10.454 -0.354 1.00 0.00 C ATOM 0 H TRP A 14 -3.244 -8.078 4.075 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.296 -6.925 2.419 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.530 -9.866 2.646 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.168 -9.036 1.241 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.963 -6.531 2.419 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.600 -6.654 1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.105 -11.297 0.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.987 -8.544 0.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.129 -12.240 -0.567 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.920 -10.865 -0.866 1.00 0.00 H new ATOM 250 N GLY A 15 -6.289 -8.558 4.950 1.00 0.00 N ATOM 251 CA GLY A 15 -7.495 -9.043 5.679 1.00 0.00 C ATOM 252 C GLY A 15 -7.831 -8.088 6.827 1.00 0.00 C ATOM 253 O GLY A 15 -8.696 -8.360 7.636 1.00 0.00 O ATOM 0 H GLY A 15 -5.449 -8.458 5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.340 -9.114 4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.316 -10.045 6.069 1.00 0.00 H new ATOM 257 N GLY A 16 -7.156 -6.973 6.911 1.00 0.00 N ATOM 258 CA GLY A 16 -7.446 -6.014 8.014 1.00 0.00 C ATOM 259 C GLY A 16 -7.866 -4.662 7.434 1.00 0.00 C ATOM 260 O GLY A 16 -8.840 -4.558 6.714 1.00 0.00 O ATOM 0 H GLY A 16 -6.420 -6.686 6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.238 -6.408 8.651 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.564 -5.891 8.642 1.00 0.00 H new ATOM 264 N THR A 17 -7.145 -3.621 7.752 1.00 0.00 N ATOM 265 CA THR A 17 -7.505 -2.272 7.234 1.00 0.00 C ATOM 266 C THR A 17 -6.796 -2.009 5.897 1.00 0.00 C ATOM 267 O THR A 17 -5.599 -2.180 5.795 1.00 0.00 O ATOM 268 CB THR A 17 -7.068 -1.219 8.246 1.00 0.00 C ATOM 269 OG1 THR A 17 -6.813 -1.843 9.496 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.170 -0.172 8.410 1.00 0.00 C ATOM 0 H THR A 17 -6.319 -3.648 8.350 1.00 0.00 H new ATOM 0 HA THR A 17 -8.583 -2.224 7.080 1.00 0.00 H new ATOM 0 HB THR A 17 -6.160 -0.731 7.891 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.530 -1.167 10.147 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.854 0.579 9.134 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.362 0.308 7.450 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.081 -0.655 8.763 1.00 0.00 H new ATOM 278 N PRO A 18 -7.555 -1.585 4.914 1.00 0.00 N ATOM 279 CA PRO A 18 -7.024 -1.272 3.573 1.00 0.00 C ATOM 280 C PRO A 18 -6.394 0.131 3.579 1.00 0.00 C ATOM 281 O PRO A 18 -5.935 0.607 4.599 1.00 0.00 O ATOM 282 CB PRO A 18 -8.273 -1.318 2.682 1.00 0.00 C ATOM 283 CG PRO A 18 -9.486 -1.080 3.612 1.00 0.00 C ATOM 284 CD PRO A 18 -9.013 -1.388 5.044 1.00 0.00 C ATOM 0 HA PRO A 18 -6.245 -1.955 3.234 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.224 -0.554 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.354 -2.281 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.838 -0.051 3.534 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.320 -1.724 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.244 -0.568 5.724 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.501 -2.278 5.441 1.00 0.00 H new ATOM 292 N CYS A 19 -6.383 0.807 2.458 1.00 0.00 N ATOM 293 CA CYS A 19 -5.813 2.167 2.407 1.00 0.00 C ATOM 294 C CYS A 19 -6.943 3.118 2.016 1.00 0.00 C ATOM 295 O CYS A 19 -7.864 2.752 1.313 1.00 0.00 O ATOM 296 CB CYS A 19 -4.680 2.246 1.371 1.00 0.00 C ATOM 297 SG CYS A 19 -3.983 0.600 1.048 1.00 0.00 S ATOM 0 H CYS A 19 -6.751 0.462 1.572 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.392 2.435 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.059 2.673 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.897 2.913 1.732 1.00 0.00 H new ATOM 302 N CYS A 20 -6.884 4.320 2.479 1.00 0.00 N ATOM 303 CA CYS A 20 -7.949 5.310 2.167 1.00 0.00 C ATOM 304 C CYS A 20 -7.613 6.014 0.866 1.00 0.00 C ATOM 305 O CYS A 20 -8.208 5.785 -0.168 1.00 0.00 O ATOM 306 CB CYS A 20 -7.998 6.384 3.255 1.00 0.00 C ATOM 307 SG CYS A 20 -8.620 5.701 4.811 1.00 0.00 S ATOM 0 H CYS A 20 -6.133 4.672 3.072 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.901 4.784 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.001 6.798 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.638 7.205 2.932 1.00 0.00 H new ATOM 312 N ARG A 21 -6.667 6.902 0.947 1.00 0.00 N ATOM 313 CA ARG A 21 -6.249 7.693 -0.232 1.00 0.00 C ATOM 314 C ARG A 21 -6.323 6.855 -1.512 1.00 0.00 C ATOM 315 O ARG A 21 -6.536 7.372 -2.590 1.00 0.00 O ATOM 316 CB ARG A 21 -4.814 8.186 -0.028 1.00 0.00 C ATOM 317 CG ARG A 21 -4.830 9.665 0.367 1.00 0.00 C ATOM 318 CD ARG A 21 -4.374 10.515 -0.820 1.00 0.00 C ATOM 319 NE ARG A 21 -3.510 11.628 -0.334 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.049 12.742 0.080 1.00 0.00 C ATOM 321 NH1 ARG A 21 -5.178 12.717 0.734 1.00 0.00 N ATOM 322 NH2 ARG A 21 -3.460 13.881 -0.161 1.00 0.00 N ATOM 0 H ARG A 21 -6.155 7.116 1.803 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.926 8.541 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.323 7.597 0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.238 8.050 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.833 9.959 0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.173 9.831 1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.825 9.899 -1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.240 10.916 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.496 11.519 -0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.639 11.827 0.922 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.599 13.588 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.578 13.901 -0.673 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.881 14.752 0.163 1.00 0.00 H new ATOM 336 N GLY A 22 -6.138 5.570 -1.407 1.00 0.00 N ATOM 337 CA GLY A 22 -6.185 4.706 -2.622 1.00 0.00 C ATOM 338 C GLY A 22 -4.844 3.991 -2.763 1.00 0.00 C ATOM 339 O GLY A 22 -4.383 3.708 -3.851 1.00 0.00 O ATOM 0 H GLY A 22 -5.956 5.078 -0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.994 3.980 -2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.387 5.309 -3.507 1.00 0.00 H new ATOM 343 N ARG A 23 -4.214 3.709 -1.659 1.00 0.00 N ATOM 344 CA ARG A 23 -2.895 3.023 -1.687 1.00 0.00 C ATOM 345 C ARG A 23 -3.096 1.521 -1.887 1.00 0.00 C ATOM 346 O ARG A 23 -4.176 0.997 -1.697 1.00 0.00 O ATOM 347 CB ARG A 23 -2.199 3.268 -0.348 1.00 0.00 C ATOM 348 CG ARG A 23 -2.444 4.711 0.097 1.00 0.00 C ATOM 349 CD ARG A 23 -2.195 5.664 -1.072 1.00 0.00 C ATOM 350 NE ARG A 23 -1.217 6.710 -0.657 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.636 7.789 -0.054 1.00 0.00 C ATOM 352 NH1 ARG A 23 -2.035 7.731 1.187 1.00 0.00 N ATOM 353 NH2 ARG A 23 -1.658 8.925 -0.693 1.00 0.00 N ATOM 0 H ARG A 23 -4.562 3.928 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.290 3.411 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.578 2.575 0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.129 3.082 -0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.467 4.821 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.785 4.961 0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.812 5.112 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.131 6.128 -1.383 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.222 6.583 -0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.020 6.842 1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.362 8.575 1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.348 8.970 -1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.985 9.769 -0.222 1.00 0.00 H new ATOM 367 N GLY A 24 -2.059 0.824 -2.256 1.00 0.00 N ATOM 368 CA GLY A 24 -2.178 -0.646 -2.453 1.00 0.00 C ATOM 369 C GLY A 24 -1.390 -1.348 -1.356 1.00 0.00 C ATOM 370 O GLY A 24 -0.195 -1.180 -1.226 1.00 0.00 O ATOM 0 H GLY A 24 -1.131 1.211 -2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.225 -0.949 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.795 -0.929 -3.434 1.00 0.00 H new ATOM 374 N CYS A 25 -2.057 -2.123 -0.560 1.00 0.00 N ATOM 375 CA CYS A 25 -1.359 -2.833 0.544 1.00 0.00 C ATOM 376 C CYS A 25 -0.394 -3.862 -0.033 1.00 0.00 C ATOM 377 O CYS A 25 -0.729 -5.016 -0.213 1.00 0.00 O ATOM 378 CB CYS A 25 -2.384 -3.527 1.420 1.00 0.00 C ATOM 379 SG CYS A 25 -1.871 -3.436 3.152 1.00 0.00 S ATOM 0 H CYS A 25 -3.060 -2.299 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.797 -2.114 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.360 -3.058 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.490 -4.569 1.117 1.00 0.00 H new ATOM 384 N ILE A 26 0.801 -3.449 -0.325 1.00 0.00 N ATOM 385 CA ILE A 26 1.802 -4.393 -0.891 1.00 0.00 C ATOM 386 C ILE A 26 2.650 -4.964 0.252 1.00 0.00 C ATOM 387 O ILE A 26 3.097 -4.246 1.125 1.00 0.00 O ATOM 388 CB ILE A 26 2.673 -3.639 -1.920 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.283 -4.093 -3.329 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.165 -3.920 -1.700 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.779 -3.898 -3.535 1.00 0.00 C ATOM 0 H ILE A 26 1.132 -2.493 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 26 1.311 -5.223 -1.399 1.00 0.00 H new ATOM 0 HB ILE A 26 2.503 -2.569 -1.798 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.839 -3.522 -4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.546 -5.141 -3.470 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.751 -3.375 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.453 -3.597 -0.700 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.353 -4.989 -1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.504 -4.222 -4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.232 -4.489 -2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.529 -2.844 -3.413 1.00 0.00 H new ATOM 403 N CYS A 27 2.874 -6.249 0.251 1.00 0.00 N ATOM 404 CA CYS A 27 3.691 -6.864 1.333 1.00 0.00 C ATOM 405 C CYS A 27 5.059 -7.257 0.777 1.00 0.00 C ATOM 406 O CYS A 27 5.427 -6.887 -0.320 1.00 0.00 O ATOM 407 CB CYS A 27 2.981 -8.111 1.864 1.00 0.00 C ATOM 408 SG CYS A 27 3.077 -8.135 3.671 1.00 0.00 S ATOM 0 H CYS A 27 2.526 -6.900 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 27 3.819 -6.146 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.939 -8.113 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.443 -9.009 1.452 1.00 0.00 H new ATOM 413 N SER A 28 5.815 -8.007 1.528 1.00 0.00 N ATOM 414 CA SER A 28 7.164 -8.429 1.053 1.00 0.00 C ATOM 415 C SER A 28 7.048 -9.728 0.254 1.00 0.00 C ATOM 416 O SER A 28 7.949 -10.540 0.240 1.00 0.00 O ATOM 417 CB SER A 28 8.066 -8.667 2.257 1.00 0.00 C ATOM 418 OG SER A 28 9.083 -7.673 2.291 1.00 0.00 O ATOM 0 H SER A 28 5.557 -8.348 2.454 1.00 0.00 H new ATOM 0 HA SER A 28 7.584 -7.648 0.419 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.480 -8.635 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.514 -9.659 2.199 1.00 0.00 H new ATOM 0 HG SER A 28 9.663 -7.825 3.066 1.00 0.00 H new ATOM 424 N ILE A 29 5.944 -9.925 -0.407 1.00 0.00 N ATOM 425 CA ILE A 29 5.750 -11.161 -1.208 1.00 0.00 C ATOM 426 C ILE A 29 6.033 -12.396 -0.344 1.00 0.00 C ATOM 427 O ILE A 29 6.277 -13.475 -0.847 1.00 0.00 O ATOM 428 CB ILE A 29 6.659 -11.109 -2.439 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.878 -11.632 -3.641 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.929 -11.949 -2.245 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.825 -11.831 -4.826 1.00 0.00 C ATOM 0 H ILE A 29 5.159 -9.274 -0.426 1.00 0.00 H new ATOM 0 HA ILE A 29 4.717 -11.230 -1.548 1.00 0.00 H new ATOM 0 HB ILE A 29 6.970 -10.076 -2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.393 -12.575 -3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.089 -10.929 -3.908 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.547 -11.886 -3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.489 -11.570 -1.390 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.654 -12.989 -2.067 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.263 -12.205 -5.682 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.290 -10.879 -5.084 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.598 -12.551 -4.557 1.00 0.00 H new ATOM 443 N MET A 30 6.000 -12.244 0.952 1.00 0.00 N ATOM 444 CA MET A 30 6.265 -13.406 1.848 1.00 0.00 C ATOM 445 C MET A 30 5.154 -13.519 2.899 1.00 0.00 C ATOM 446 O MET A 30 5.023 -14.525 3.567 1.00 0.00 O ATOM 447 CB MET A 30 7.610 -13.207 2.552 1.00 0.00 C ATOM 448 CG MET A 30 8.285 -14.564 2.764 1.00 0.00 C ATOM 449 SD MET A 30 9.394 -14.910 1.377 1.00 0.00 S ATOM 450 CE MET A 30 8.981 -16.661 1.188 1.00 0.00 C ATOM 0 H MET A 30 5.801 -11.365 1.429 1.00 0.00 H new ATOM 0 HA MET A 30 6.291 -14.319 1.253 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.252 -12.560 1.955 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.460 -12.710 3.511 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.845 -14.561 3.699 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.532 -15.348 2.846 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.562 -17.086 0.370 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.213 -17.191 2.112 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.918 -16.763 0.969 1.00 0.00 H new ATOM 460 N GLY A 31 4.352 -12.498 3.054 1.00 0.00 N ATOM 461 CA GLY A 31 3.258 -12.557 4.065 1.00 0.00 C ATOM 462 C GLY A 31 3.652 -11.730 5.289 1.00 0.00 C ATOM 463 O GLY A 31 3.087 -11.873 6.355 1.00 0.00 O ATOM 0 H GLY A 31 4.408 -11.628 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.331 -12.174 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.072 -13.591 4.356 1.00 0.00 H new ATOM 467 N THR A 32 4.621 -10.867 5.146 1.00 0.00 N ATOM 468 CA THR A 32 5.053 -10.032 6.300 1.00 0.00 C ATOM 469 C THR A 32 5.452 -8.640 5.805 1.00 0.00 C ATOM 470 O THR A 32 5.759 -8.446 4.645 1.00 0.00 O ATOM 471 CB THR A 32 6.256 -10.692 6.979 1.00 0.00 C ATOM 472 OG1 THR A 32 6.701 -11.785 6.189 1.00 0.00 O ATOM 473 CG2 THR A 32 5.853 -11.193 8.367 1.00 0.00 C ATOM 0 H THR A 32 5.132 -10.705 4.278 1.00 0.00 H new ATOM 0 HA THR A 32 4.232 -9.942 7.011 1.00 0.00 H new ATOM 0 HB THR A 32 7.061 -9.964 7.080 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.472 -12.208 6.621 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.711 -11.662 8.848 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.512 -10.353 8.972 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.048 -11.921 8.271 1.00 0.00 H new ATOM 481 N ASN A 33 5.455 -7.670 6.678 1.00 0.00 N ATOM 482 CA ASN A 33 5.839 -6.289 6.267 1.00 0.00 C ATOM 483 C ASN A 33 4.807 -5.727 5.286 1.00 0.00 C ATOM 484 O ASN A 33 5.150 -5.092 4.309 1.00 0.00 O ATOM 485 CB ASN A 33 7.213 -6.319 5.595 1.00 0.00 C ATOM 486 CG ASN A 33 8.281 -5.882 6.600 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.271 -4.759 7.063 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.208 -6.727 6.957 1.00 0.00 N ATOM 0 H ASN A 33 5.207 -7.775 7.662 1.00 0.00 H new ATOM 0 HA ASN A 33 5.876 -5.653 7.151 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.430 -7.323 5.231 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.221 -5.657 4.729 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.925 -6.445 7.625 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.216 -7.670 6.568 1.00 0.00 H new ATOM 495 N CYS A 34 3.545 -5.946 5.540 1.00 0.00 N ATOM 496 CA CYS A 34 2.500 -5.412 4.620 1.00 0.00 C ATOM 497 C CYS A 34 2.353 -3.907 4.849 1.00 0.00 C ATOM 498 O CYS A 34 2.409 -3.436 5.967 1.00 0.00 O ATOM 499 CB CYS A 34 1.163 -6.100 4.909 1.00 0.00 C ATOM 500 SG CYS A 34 1.175 -7.798 4.268 1.00 0.00 S ATOM 0 H CYS A 34 3.193 -6.470 6.342 1.00 0.00 H new ATOM 0 HA CYS A 34 2.790 -5.603 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.977 -6.111 5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.350 -5.537 4.450 1.00 0.00 H new ATOM 505 N GLU A 35 2.164 -3.145 3.805 1.00 0.00 N ATOM 506 CA GLU A 35 2.016 -1.680 3.981 1.00 0.00 C ATOM 507 C GLU A 35 1.233 -1.080 2.812 1.00 0.00 C ATOM 508 O GLU A 35 1.248 -1.589 1.709 1.00 0.00 O ATOM 509 CB GLU A 35 3.398 -1.028 4.055 1.00 0.00 C ATOM 510 CG GLU A 35 4.089 -1.441 5.355 1.00 0.00 C ATOM 511 CD GLU A 35 5.071 -0.349 5.783 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.820 0.111 4.937 1.00 0.00 O ATOM 513 OE2 GLU A 35 5.057 0.008 6.949 1.00 0.00 O ATOM 0 H GLU A 35 2.106 -3.477 2.842 1.00 0.00 H new ATOM 0 HA GLU A 35 1.471 -1.492 4.906 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.001 -1.331 3.199 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.303 0.057 4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.347 -1.604 6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.617 -2.384 5.214 1.00 0.00 H new ATOM 520 N CYS A 36 0.558 0.012 3.051 1.00 0.00 N ATOM 521 CA CYS A 36 -0.224 0.672 1.968 1.00 0.00 C ATOM 522 C CYS A 36 0.658 1.729 1.297 1.00 0.00 C ATOM 523 O CYS A 36 0.914 2.778 1.858 1.00 0.00 O ATOM 524 CB CYS A 36 -1.458 1.358 2.569 1.00 0.00 C ATOM 525 SG CYS A 36 -2.837 0.186 2.664 1.00 0.00 S ATOM 0 H CYS A 36 0.515 0.478 3.957 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.542 -0.073 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.224 1.738 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.741 2.216 1.958 1.00 0.00 H new ATOM 530 N LYS A 37 1.127 1.460 0.106 1.00 0.00 N ATOM 531 CA LYS A 37 1.996 2.449 -0.597 1.00 0.00 C ATOM 532 C LYS A 37 1.145 3.276 -1.565 1.00 0.00 C ATOM 533 O LYS A 37 0.102 2.837 -1.995 1.00 0.00 O ATOM 534 CB LYS A 37 3.083 1.709 -1.371 1.00 0.00 C ATOM 535 CG LYS A 37 4.314 1.539 -0.479 1.00 0.00 C ATOM 536 CD LYS A 37 5.504 1.089 -1.328 1.00 0.00 C ATOM 537 CE LYS A 37 5.379 -0.404 -1.636 1.00 0.00 C ATOM 538 NZ LYS A 37 5.393 -0.610 -3.112 1.00 0.00 N ATOM 0 H LYS A 37 0.946 0.599 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 37 2.461 3.112 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.716 0.734 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.346 2.264 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.546 2.479 0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.112 0.805 0.301 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.539 1.660 -2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.436 1.285 -0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.200 -0.951 -1.174 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.455 -0.798 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.631 -1.600 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.455 -0.389 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.103 0.015 -3.543 1.00 0.00 H new ATOM 552 N PRO A 38 1.616 4.454 -1.875 1.00 0.00 N ATOM 553 CA PRO A 38 0.903 5.373 -2.777 1.00 0.00 C ATOM 554 C PRO A 38 0.919 4.865 -4.219 1.00 0.00 C ATOM 555 O PRO A 38 1.693 5.318 -5.037 1.00 0.00 O ATOM 556 CB PRO A 38 1.661 6.695 -2.625 1.00 0.00 C ATOM 557 CG PRO A 38 3.060 6.330 -2.082 1.00 0.00 C ATOM 558 CD PRO A 38 2.906 4.968 -1.380 1.00 0.00 C ATOM 0 HA PRO A 38 -0.154 5.473 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.738 7.212 -3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.141 7.366 -1.941 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.788 6.271 -2.891 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.418 7.089 -1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.726 4.295 -1.631 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.903 5.076 -0.295 1.00 0.00 H new ATOM 566 N ARG A 39 0.045 3.933 -4.520 1.00 0.00 N ATOM 567 CA ARG A 39 -0.053 3.361 -5.904 1.00 0.00 C ATOM 568 C ARG A 39 1.300 3.414 -6.624 1.00 0.00 C ATOM 569 O ARG A 39 1.684 4.431 -7.168 1.00 0.00 O ATOM 570 CB ARG A 39 -1.085 4.154 -6.710 1.00 0.00 C ATOM 571 CG ARG A 39 -1.696 3.250 -7.783 1.00 0.00 C ATOM 572 CD ARG A 39 -2.802 4.005 -8.523 1.00 0.00 C ATOM 573 NE ARG A 39 -2.591 3.876 -9.993 1.00 0.00 N ATOM 574 CZ ARG A 39 -3.513 4.282 -10.825 1.00 0.00 C ATOM 575 NH1 ARG A 39 -4.690 4.630 -10.378 1.00 0.00 N ATOM 576 NH2 ARG A 39 -3.258 4.341 -12.104 1.00 0.00 N ATOM 0 H ARG A 39 -0.617 3.537 -3.853 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.358 2.318 -5.822 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.866 4.532 -6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.613 5.020 -7.174 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.926 2.932 -8.486 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.102 2.348 -7.325 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.778 3.605 -8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.796 5.056 -8.234 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.726 3.470 -10.350 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.890 4.585 -9.379 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.409 4.947 -11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.339 4.070 -12.454 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.978 4.658 -12.753 1.00 0.00 H new ATOM 590 N LEU A 40 2.018 2.325 -6.643 1.00 0.00 N ATOM 591 CA LEU A 40 3.337 2.314 -7.339 1.00 0.00 C ATOM 592 C LEU A 40 3.384 1.138 -8.317 1.00 0.00 C ATOM 593 O LEU A 40 3.200 -0.002 -7.939 1.00 0.00 O ATOM 594 CB LEU A 40 4.458 2.169 -6.307 1.00 0.00 C ATOM 595 CG LEU A 40 5.179 3.508 -6.143 1.00 0.00 C ATOM 596 CD1 LEU A 40 6.310 3.359 -5.123 1.00 0.00 C ATOM 597 CD2 LEU A 40 5.763 3.940 -7.489 1.00 0.00 C ATOM 0 H LEU A 40 1.749 1.443 -6.207 1.00 0.00 H new ATOM 0 HA LEU A 40 3.469 3.247 -7.886 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.046 1.846 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.163 1.401 -6.626 1.00 0.00 H new ATOM 0 HG LEU A 40 4.471 4.260 -5.794 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.823 4.314 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.896 3.050 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.018 2.607 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.277 4.894 -7.373 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.470 3.187 -7.837 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.959 4.047 -8.217 1.00 0.00 H new ATOM 609 N ILE A 41 3.621 1.405 -9.574 1.00 0.00 N ATOM 610 CA ILE A 41 3.668 0.304 -10.571 1.00 0.00 C ATOM 611 C ILE A 41 4.676 0.646 -11.674 1.00 0.00 C ATOM 612 O ILE A 41 4.307 1.023 -12.768 1.00 0.00 O ATOM 613 CB ILE A 41 2.280 0.133 -11.184 1.00 0.00 C ATOM 614 CG1 ILE A 41 1.353 -0.533 -10.165 1.00 0.00 C ATOM 615 CG2 ILE A 41 2.373 -0.740 -12.435 1.00 0.00 C ATOM 616 CD1 ILE A 41 0.444 0.523 -9.534 1.00 0.00 C ATOM 0 H ILE A 41 3.784 2.339 -9.950 1.00 0.00 H new ATOM 0 HA ILE A 41 3.975 -0.621 -10.082 1.00 0.00 H new ATOM 0 HB ILE A 41 1.882 1.111 -11.456 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.752 -1.301 -10.652 1.00 0.00 H new ATOM 0 HG13 ILE A 41 1.941 -1.030 -9.393 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.381 -0.860 -12.870 1.00 0.00 H new ATOM 0 HG22 ILE A 41 3.033 -0.265 -13.162 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.772 -1.718 -12.167 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.216 0.048 -8.808 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.053 1.275 -9.033 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.154 1.000 -10.311 1.00 0.00 H new ATOM 628 N MET A 42 5.945 0.514 -11.399 1.00 0.00 N ATOM 629 CA MET A 42 6.968 0.827 -12.438 1.00 0.00 C ATOM 630 C MET A 42 7.647 -0.468 -12.887 1.00 0.00 C ATOM 631 O MET A 42 8.495 -1.005 -12.202 1.00 0.00 O ATOM 632 CB MET A 42 8.018 1.779 -11.861 1.00 0.00 C ATOM 633 CG MET A 42 8.649 2.590 -12.995 1.00 0.00 C ATOM 634 SD MET A 42 9.196 4.194 -12.359 1.00 0.00 S ATOM 635 CE MET A 42 9.930 4.807 -13.895 1.00 0.00 C ATOM 0 H MET A 42 6.318 0.204 -10.502 1.00 0.00 H new ATOM 0 HA MET A 42 6.483 1.302 -13.291 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.558 2.448 -11.134 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.786 1.214 -11.333 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.494 2.047 -13.418 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.927 2.733 -13.799 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.338 5.804 -13.731 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.729 4.135 -14.210 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.166 4.851 -14.671 1.00 0.00 H new ATOM 645 N GLU A 43 7.283 -0.973 -14.034 1.00 0.00 N ATOM 646 CA GLU A 43 7.908 -2.233 -14.526 1.00 0.00 C ATOM 647 C GLU A 43 9.120 -1.893 -15.396 1.00 0.00 C ATOM 648 O GLU A 43 9.623 -0.787 -15.370 1.00 0.00 O ATOM 649 CB GLU A 43 6.887 -3.017 -15.355 1.00 0.00 C ATOM 650 CG GLU A 43 6.512 -4.306 -14.621 1.00 0.00 C ATOM 651 CD GLU A 43 5.658 -5.184 -15.537 1.00 0.00 C ATOM 652 OE1 GLU A 43 6.221 -5.799 -16.428 1.00 0.00 O ATOM 653 OE2 GLU A 43 4.456 -5.225 -15.334 1.00 0.00 O ATOM 0 H GLU A 43 6.580 -0.567 -14.652 1.00 0.00 H new ATOM 0 HA GLU A 43 8.228 -2.838 -13.678 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.997 -2.410 -15.523 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.303 -3.252 -16.335 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.413 -4.842 -14.322 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.963 -4.071 -13.709 1.00 0.00 H new ATOM 660 N GLY A 44 9.595 -2.834 -16.167 1.00 0.00 N ATOM 661 CA GLY A 44 10.775 -2.558 -17.036 1.00 0.00 C ATOM 662 C GLY A 44 11.399 -3.879 -17.492 1.00 0.00 C ATOM 663 O GLY A 44 11.820 -4.019 -18.623 1.00 0.00 O ATOM 0 H GLY A 44 9.218 -3.780 -16.233 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.472 -1.970 -17.902 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.510 -1.966 -16.491 1.00 0.00 H new ATOM 667 N LEU A 45 11.464 -4.848 -16.620 1.00 0.00 N ATOM 668 CA LEU A 45 12.062 -6.156 -17.001 1.00 0.00 C ATOM 669 C LEU A 45 11.393 -6.679 -18.273 1.00 0.00 C ATOM 670 O LEU A 45 12.000 -7.375 -19.063 1.00 0.00 O ATOM 671 CB LEU A 45 11.849 -7.154 -15.863 1.00 0.00 C ATOM 672 CG LEU A 45 10.428 -7.011 -15.315 1.00 0.00 C ATOM 673 CD1 LEU A 45 9.825 -8.398 -15.092 1.00 0.00 C ATOM 674 CD2 LEU A 45 10.471 -6.254 -13.986 1.00 0.00 C ATOM 0 H LEU A 45 11.128 -4.789 -15.659 1.00 0.00 H new ATOM 0 HA LEU A 45 13.129 -6.030 -17.185 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.011 -8.170 -16.222 1.00 0.00 H new ATOM 0 HB3 LEU A 45 12.575 -6.977 -15.070 1.00 0.00 H new ATOM 0 HG LEU A 45 9.816 -6.460 -16.029 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.812 -8.296 -14.701 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.796 -8.939 -16.038 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.436 -8.950 -14.377 1.00 0.00 H new ATOM 0 HD21 LEU A 45 9.459 -6.151 -13.593 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.083 -6.806 -13.272 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.902 -5.265 -14.144 1.00 0.00 H new ATOM 686 N GLY A 46 10.146 -6.353 -18.479 1.00 0.00 N ATOM 687 CA GLY A 46 9.444 -6.836 -19.702 1.00 0.00 C ATOM 688 C GLY A 46 9.499 -5.757 -20.783 1.00 0.00 C ATOM 689 O GLY A 46 9.458 -6.044 -21.964 1.00 0.00 O ATOM 0 H GLY A 46 9.584 -5.774 -17.855 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.911 -7.752 -20.064 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.407 -7.078 -19.467 1.00 0.00 H new ATOM 693 N LEU A 47 9.589 -4.516 -20.391 1.00 0.00 N ATOM 694 CA LEU A 47 9.644 -3.419 -21.397 1.00 0.00 C ATOM 695 C LEU A 47 10.947 -3.519 -22.193 1.00 0.00 C ATOM 696 O LEU A 47 10.939 -3.732 -23.389 1.00 0.00 O ATOM 697 CB LEU A 47 9.585 -2.067 -20.682 1.00 0.00 C ATOM 698 CG LEU A 47 8.669 -1.120 -21.458 1.00 0.00 C ATOM 699 CD1 LEU A 47 7.718 -0.419 -20.487 1.00 0.00 C ATOM 700 CD2 LEU A 47 9.519 -0.074 -22.184 1.00 0.00 C ATOM 0 H LEU A 47 9.627 -4.214 -19.417 1.00 0.00 H new ATOM 0 HA LEU A 47 8.796 -3.508 -22.077 1.00 0.00 H new ATOM 0 HB2 LEU A 47 9.214 -2.197 -19.665 1.00 0.00 H new ATOM 0 HB3 LEU A 47 10.585 -1.641 -20.604 1.00 0.00 H new ATOM 0 HG LEU A 47 8.089 -1.689 -22.185 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.065 0.256 -21.041 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.114 -1.163 -19.968 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.296 0.151 -19.759 1.00 0.00 H new ATOM 0 HD21 LEU A 47 8.868 0.603 -22.738 1.00 0.00 H new ATOM 0 HD22 LEU A 47 10.097 0.494 -21.455 1.00 0.00 H new ATOM 0 HD23 LEU A 47 10.197 -0.573 -22.876 1.00 0.00 H new ATOM 712 N ALA A 48 12.068 -3.365 -21.541 1.00 0.00 N ATOM 713 CA ALA A 48 13.367 -3.451 -22.267 1.00 0.00 C ATOM 714 C ALA A 48 13.377 -4.704 -23.146 1.00 0.00 C ATOM 715 O ALA A 48 12.962 -5.745 -22.663 1.00 0.00 O ATOM 716 CB ALA A 48 14.514 -3.526 -21.257 1.00 0.00 C ATOM 717 OXT ALA A 48 13.798 -4.601 -24.286 1.00 0.00 O ATOM 0 H ALA A 48 12.140 -3.184 -20.540 1.00 0.00 H new ATOM 0 HA ALA A 48 13.493 -2.567 -22.892 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.463 -3.589 -21.789 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.507 -2.633 -20.631 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.390 -4.409 -20.630 1.00 0.00 H new TER 723 ALA A 48 CONECT 74 307 CONECT 199 379 CONECT 297 525 CONECT 307 74 CONECT 379 199 CONECT 408 500 CONECT 500 408 CONECT 525 297 END