USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 hydrogens (11 hets) HEADER BLOOD CLOTTING 19-FEB-99 1FFM TITLE THE FIRST EGF-LIKE DOMAIN FROM HUMAN BLOOD COAGULATION FVII TITLE 2 (FUCOSYLATED AT SER-60), NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (BLOOD COAGULATION FACTOR VII); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FIRST EGF-LIKE DOMAIN (RESIDUES 45-87; COMPND 5 FUCOSYLATED AT SER-60); COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: CALCIUM BOUND FORM SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS FACTOR VII, BLOOD COAGULATION, EGF-LIKE DOMAIN, KEYWDS 2 GLYCOPROTEIN, FUCOSYLATION, O- LINKED FUCOSE, BLOOD CLOTTING EXPDTA SOLUTION NMR AUTHOR Y.-H.KAO,G.F.LEE,Y.WANG,M.A.STAROVASNIK,R.F.KELLEY, AUTHOR 2 M.W.SPELLMAN,L.LERNER REVDAT 3 24-FEB-09 1FFM 1 VERSN REVDAT 2 01-APR-03 1FFM 1 JRNL REVDAT 1 16-JUN-99 1FFM 0 JRNL AUTH Y.H.KAO,G.F.LEE,Y.WANG,M.A.STAROVASNIK,R.F.KELLEY, JRNL AUTH 2 M.W.SPELLMAN,L.LERNER JRNL TITL THE EFFECT OF O-FUCOSYLATION ON THE FIRST EGF-LIKE JRNL TITL 2 DOMAIN FROM HUMAN BLOOD COAGULATION FACTOR VII. JRNL REF BIOCHEMISTRY V. 38 7097 1999 JRNL REFN ISSN 0006-2960 JRNL PMID 10353820 JRNL DOI 10.1021/BI990234Z REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 1FFM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-FEB-99. REMARK 100 THE RCSB ID CODE IS RCSB000511. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 400MM REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, 2Q, TOCSY, NOESY, REMARK 210 1H-15N HSQC, 3D 1H-15N NOESY- REMARK 210 HSQC, 3D 1H-15N TOCSY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX, X-PLOR REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY - REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 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: DETAILS ARE INCLUDED IN THE PUBLICATION. 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 SER A 53 83.38 50.51 REMARK 500 GLN A 66 -85.67 56.68 REMARK 500 SER A 67 -157.42 -96.10 REMARK 500 TYR A 68 -170.00 -128.71 REMARK 500 CYS A 72 -168.94 -126.77 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FUC A 91 DBREF 1FFM A 45 87 UNP P08709 FA7_HUMAN 83 125 SEQADV 1FFM GLY A 88 UNP P08709 SEE REMARK 999 SEQADV 1FFM SER A 89 UNP P08709 SEE REMARK 999 SEQADV 1FFM ALA A 90 UNP P08709 SEE REMARK 999 SEQRES 1 A 46 SER ASP GLY ASP GLN CYS ALA SER SER PRO CYS GLN ASN SEQRES 2 A 46 GLY GLY SER CYS LYS ASP GLN LEU GLN SER TYR ILE CYS SEQRES 3 A 46 PHE CYS LEU PRO ALA PHE GLU GLY ARG ASN CYS GLU THR SEQRES 4 A 46 HIS LYS ASP ASP GLY SER ALA MODRES 1FFM SER A 60 SER GLYCOSYLATION SITE HET FUC A 91 21 HETNAM FUC ALPHA-L-FUCOSE FORMUL 2 FUC C6 H12 O5 SHEET 1 S1 2 SER A 60 ASP A 63 0 SHEET 2 S1 2 TYR A 68 PHE A 71 -1 SHEET 1 S2 2 PHE A 76 GLU A 77 0 SHEET 2 S2 2 THR A 83 HIS A 84 -1 SSBOND *** CYS A 50 CYS A 61 1555 1555 2.02 SSBOND *** CYS A 55 CYS A 70 1555 1555 2.02 SSBOND *** CYS A 72 CYS A 81 1555 1555 2.02 LINK OG SER A 60 C1 FUC A 91 1555 1555 1.40 SITE *** AC1 3 SER A 60 PHE A 71 CYS A 72 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 68 TYR OH : rot 120:sc= 0.075 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.139 X(o=-0.064,f=0.093) USER MOD Single : A 45 SER OG : rot 38:sc= 0.493 USER MOD Single : A 49 GLN : amide:sc= -4.65 K(o=-4.7,f=-6.4!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.098) USER MOD Single : A 57 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.4!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.0826 K(o=-0.083,f=-2.7!) USER MOD Single : A 66 GLN : amide:sc=-0.00617 K(o=-0.0062,f=-1.3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -0.96 X(o=-0.96,f=-1.1) USER MOD Single : A 85 LYS NZ :NH3+ 173:sc= 0.301 (180deg=0.235) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD Single : A 91 FUC O2 : rot 28:sc= 0.0266 USER MOD Single : A 91 FUC O3 : rot -93:sc= 0.00713 USER MOD Single : A 91 FUC O4 : rot -90:sc= 0.00574 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.909 -18.409 -6.406 1.00 5.16 N ATOM 2 CA SER A 45 -1.723 -19.272 -7.310 1.00 4.55 C ATOM 3 C SER A 45 -3.107 -18.656 -7.527 1.00 3.53 C ATOM 4 O SER A 45 -4.106 -19.350 -7.558 1.00 3.69 O ATOM 5 CB SER A 45 -1.840 -20.609 -6.578 1.00 5.31 C ATOM 6 OG SER A 45 -0.554 -21.011 -6.124 1.00 5.93 O ATOM 0 HA SER A 45 -1.269 -19.383 -8.295 1.00 4.55 H new ATOM 0 HB2 SER A 45 -2.523 -20.516 -5.734 1.00 5.31 H new ATOM 0 HB3 SER A 45 -2.256 -21.366 -7.243 1.00 5.31 H new ATOM 0 HG SER A 45 -0.053 -20.225 -5.822 1.00 5.93 H new ATOM 14 N ASP A 46 -3.169 -17.358 -7.678 1.00 2.93 N ATOM 15 CA ASP A 46 -4.485 -16.685 -7.894 1.00 2.22 C ATOM 16 C ASP A 46 -4.488 -15.945 -9.235 1.00 1.99 C ATOM 17 O ASP A 46 -4.877 -14.795 -9.317 1.00 2.64 O ATOM 18 CB ASP A 46 -4.620 -15.697 -6.735 1.00 2.07 C ATOM 19 CG ASP A 46 -4.659 -16.463 -5.412 1.00 2.91 C ATOM 20 OD1 ASP A 46 -5.637 -17.156 -5.180 1.00 3.32 O ATOM 21 OD2 ASP A 46 -3.712 -16.344 -4.652 1.00 3.64 O ATOM 0 H ASP A 46 -2.363 -16.734 -7.661 1.00 2.93 H new ATOM 0 HA ASP A 46 -5.312 -17.395 -7.922 1.00 2.22 H new ATOM 0 HB2 ASP A 46 -3.782 -14.999 -6.739 1.00 2.07 H new ATOM 0 HB3 ASP A 46 -5.528 -15.105 -6.852 1.00 2.07 H new ATOM 26 N GLY A 47 -4.054 -16.598 -10.283 1.00 1.80 N ATOM 27 CA GLY A 47 -4.026 -15.942 -11.623 1.00 2.05 C ATOM 28 C GLY A 47 -2.773 -15.072 -11.741 1.00 1.72 C ATOM 29 O GLY A 47 -2.415 -14.359 -10.823 1.00 2.05 O ATOM 0 H GLY A 47 -3.717 -17.561 -10.267 1.00 1.80 H new ATOM 0 HA2 GLY A 47 -4.032 -16.697 -12.409 1.00 2.05 H new ATOM 0 HA3 GLY A 47 -4.919 -15.332 -11.760 1.00 2.05 H new ATOM 33 N ASP A 48 -2.107 -15.127 -12.866 1.00 1.49 N ATOM 34 CA ASP A 48 -0.874 -14.307 -13.055 1.00 1.52 C ATOM 35 C ASP A 48 -1.104 -13.246 -14.134 1.00 1.19 C ATOM 36 O ASP A 48 -0.964 -13.510 -15.314 1.00 1.51 O ATOM 37 CB ASP A 48 0.200 -15.300 -13.499 1.00 1.94 C ATOM 38 CG ASP A 48 0.811 -15.975 -12.270 1.00 2.61 C ATOM 39 OD1 ASP A 48 0.073 -16.245 -11.337 1.00 3.21 O ATOM 40 OD2 ASP A 48 2.008 -16.212 -12.282 1.00 3.04 O ATOM 0 H ASP A 48 -2.366 -15.707 -13.664 1.00 1.49 H new ATOM 0 HA ASP A 48 -0.588 -13.778 -12.146 1.00 1.52 H new ATOM 0 HB2 ASP A 48 -0.234 -16.050 -14.161 1.00 1.94 H new ATOM 0 HB3 ASP A 48 0.975 -14.784 -14.067 1.00 1.94 H new ATOM 45 N GLN A 49 -1.456 -12.049 -13.736 1.00 0.90 N ATOM 46 CA GLN A 49 -1.698 -10.963 -14.733 1.00 0.76 C ATOM 47 C GLN A 49 -0.450 -10.086 -14.877 1.00 0.72 C ATOM 48 O GLN A 49 -0.538 -8.919 -15.211 1.00 0.89 O ATOM 49 CB GLN A 49 -2.860 -10.153 -14.159 1.00 0.96 C ATOM 50 CG GLN A 49 -4.119 -11.022 -14.121 1.00 1.28 C ATOM 51 CD GLN A 49 -4.144 -11.829 -12.822 1.00 2.04 C ATOM 52 OE1 GLN A 49 -4.299 -13.034 -12.844 1.00 2.81 O ATOM 53 NE2 GLN A 49 -3.999 -11.211 -11.681 1.00 2.59 N ATOM 0 H GLN A 49 -1.586 -11.777 -12.762 1.00 0.90 H new ATOM 0 HA GLN A 49 -1.924 -11.355 -15.725 1.00 0.76 H new ATOM 0 HB2 GLN A 49 -2.614 -9.806 -13.155 1.00 0.96 H new ATOM 0 HB3 GLN A 49 -3.035 -9.267 -14.769 1.00 0.96 H new ATOM 0 HG2 GLN A 49 -5.008 -10.395 -14.189 1.00 1.28 H new ATOM 0 HG3 GLN A 49 -4.136 -11.694 -14.979 1.00 1.28 H new ATOM 0 HE21 GLN A 49 -3.869 -10.200 -11.662 1.00 2.59 H new ATOM 0 HE22 GLN A 49 -4.016 -11.740 -10.809 1.00 2.59 H new ATOM 62 N CYS A 50 0.708 -10.642 -14.628 1.00 0.74 N ATOM 63 CA CYS A 50 1.969 -9.851 -14.749 1.00 0.83 C ATOM 64 C CYS A 50 2.989 -10.618 -15.597 1.00 0.87 C ATOM 65 O CYS A 50 4.162 -10.671 -15.277 1.00 1.13 O ATOM 66 CB CYS A 50 2.471 -9.692 -13.313 1.00 1.00 C ATOM 67 SG CYS A 50 3.878 -8.552 -13.287 1.00 1.28 S ATOM 0 H CYS A 50 0.835 -11.614 -14.345 1.00 0.74 H new ATOM 0 HA CYS A 50 1.813 -8.887 -15.234 1.00 0.83 H new ATOM 0 HB2 CYS A 50 1.671 -9.314 -12.677 1.00 1.00 H new ATOM 0 HB3 CYS A 50 2.767 -10.661 -12.911 1.00 1.00 H new ATOM 72 N ALA A 51 2.545 -11.214 -16.674 1.00 0.84 N ATOM 73 CA ALA A 51 3.477 -11.985 -17.549 1.00 0.96 C ATOM 74 C ALA A 51 4.073 -11.077 -18.630 1.00 1.05 C ATOM 75 O ALA A 51 5.266 -11.082 -18.864 1.00 1.33 O ATOM 76 CB ALA A 51 2.612 -13.075 -18.183 1.00 1.07 C ATOM 0 H ALA A 51 1.574 -11.199 -16.985 1.00 0.84 H new ATOM 0 HA ALA A 51 4.316 -12.400 -16.990 1.00 0.96 H new ATOM 0 HB1 ALA A 51 3.225 -13.688 -18.843 1.00 1.07 H new ATOM 0 HB2 ALA A 51 2.184 -13.701 -17.400 1.00 1.07 H new ATOM 0 HB3 ALA A 51 1.809 -12.614 -18.758 1.00 1.07 H new ATOM 82 N SER A 52 3.249 -10.305 -19.292 1.00 1.05 N ATOM 83 CA SER A 52 3.763 -9.398 -20.364 1.00 1.34 C ATOM 84 C SER A 52 3.937 -7.970 -19.835 1.00 1.26 C ATOM 85 O SER A 52 3.981 -7.022 -20.596 1.00 1.77 O ATOM 86 CB SER A 52 2.694 -9.435 -21.456 1.00 1.57 C ATOM 87 OG SER A 52 2.417 -10.788 -21.796 1.00 2.21 O ATOM 0 H SER A 52 2.242 -10.263 -19.137 1.00 1.05 H new ATOM 0 HA SER A 52 4.740 -9.714 -20.729 1.00 1.34 H new ATOM 0 HB2 SER A 52 1.786 -8.942 -21.109 1.00 1.57 H new ATOM 0 HB3 SER A 52 3.037 -8.890 -22.335 1.00 1.57 H new ATOM 0 HG SER A 52 1.731 -10.816 -22.495 1.00 2.21 H new ATOM 93 N SER A 53 4.042 -7.803 -18.535 1.00 0.82 N ATOM 94 CA SER A 53 4.219 -6.432 -17.947 1.00 0.84 C ATOM 95 C SER A 53 3.162 -5.455 -18.495 1.00 0.71 C ATOM 96 O SER A 53 3.431 -4.725 -19.428 1.00 0.74 O ATOM 97 CB SER A 53 5.623 -5.995 -18.370 1.00 1.09 C ATOM 98 OG SER A 53 6.564 -6.979 -17.963 1.00 1.75 O ATOM 0 H SER A 53 4.013 -8.561 -17.853 1.00 0.82 H new ATOM 0 HA SER A 53 4.099 -6.440 -16.864 1.00 0.84 H new ATOM 0 HB2 SER A 53 5.664 -5.861 -19.451 1.00 1.09 H new ATOM 0 HB3 SER A 53 5.868 -5.033 -17.920 1.00 1.09 H new ATOM 0 HG SER A 53 7.464 -6.703 -18.234 1.00 1.75 H new ATOM 104 N PRO A 54 1.988 -5.467 -17.900 1.00 0.61 N ATOM 105 CA PRO A 54 0.905 -4.559 -18.357 1.00 0.57 C ATOM 106 C PRO A 54 1.205 -3.111 -17.947 1.00 0.54 C ATOM 107 O PRO A 54 0.731 -2.176 -18.564 1.00 0.58 O ATOM 108 CB PRO A 54 -0.333 -5.081 -17.634 1.00 0.57 C ATOM 109 CG PRO A 54 0.188 -5.779 -16.420 1.00 0.56 C ATOM 110 CD PRO A 54 1.557 -6.306 -16.768 1.00 0.62 C ATOM 0 HA PRO A 54 0.788 -4.549 -19.441 1.00 0.57 H new ATOM 0 HB2 PRO A 54 -1.003 -4.266 -17.362 1.00 0.57 H new ATOM 0 HB3 PRO A 54 -0.901 -5.763 -18.267 1.00 0.57 H new ATOM 0 HG2 PRO A 54 0.242 -5.093 -15.574 1.00 0.56 H new ATOM 0 HG3 PRO A 54 -0.476 -6.593 -16.128 1.00 0.56 H new ATOM 0 HD2 PRO A 54 2.243 -6.221 -15.925 1.00 0.62 H new ATOM 0 HD3 PRO A 54 1.520 -7.360 -17.044 1.00 0.62 H new ATOM 118 N CYS A 55 1.985 -2.922 -16.911 1.00 0.54 N ATOM 119 CA CYS A 55 2.316 -1.533 -16.456 1.00 0.56 C ATOM 120 C CYS A 55 3.039 -0.774 -17.573 1.00 0.43 C ATOM 121 O CYS A 55 3.493 -1.361 -18.537 1.00 0.56 O ATOM 122 CB CYS A 55 3.242 -1.702 -15.245 1.00 0.74 C ATOM 123 SG CYS A 55 2.420 -2.677 -13.953 1.00 1.19 S ATOM 0 H CYS A 55 2.408 -3.669 -16.360 1.00 0.54 H new ATOM 0 HA CYS A 55 1.421 -0.966 -16.201 1.00 0.56 H new ATOM 0 HB2 CYS A 55 4.165 -2.195 -15.550 1.00 0.74 H new ATOM 0 HB3 CYS A 55 3.519 -0.724 -14.851 1.00 0.74 H new ATOM 128 N GLN A 56 3.145 0.526 -17.450 1.00 0.43 N ATOM 129 CA GLN A 56 3.838 1.327 -18.505 1.00 0.62 C ATOM 130 C GLN A 56 4.689 2.432 -17.867 1.00 0.47 C ATOM 131 O GLN A 56 4.692 2.610 -16.664 1.00 0.38 O ATOM 132 CB GLN A 56 2.713 1.935 -19.342 1.00 0.96 C ATOM 133 CG GLN A 56 3.147 2.005 -20.807 1.00 0.96 C ATOM 134 CD GLN A 56 1.929 1.811 -21.712 1.00 1.30 C ATOM 135 OE1 GLN A 56 1.677 2.608 -22.592 1.00 2.17 O ATOM 136 NE2 GLN A 56 1.154 0.776 -21.528 1.00 1.07 N ATOM 0 H GLN A 56 2.782 1.067 -16.665 1.00 0.43 H new ATOM 0 HA GLN A 56 4.513 0.717 -19.106 1.00 0.62 H new ATOM 0 HB2 GLN A 56 1.809 1.333 -19.248 1.00 0.96 H new ATOM 0 HB3 GLN A 56 2.471 2.933 -18.975 1.00 0.96 H new ATOM 0 HG2 GLN A 56 3.616 2.967 -21.012 1.00 0.96 H new ATOM 0 HG3 GLN A 56 3.892 1.237 -21.013 1.00 0.96 H new ATOM 0 HE21 GLN A 56 1.365 0.106 -20.789 1.00 1.07 H new ATOM 0 HE22 GLN A 56 0.338 0.638 -22.124 1.00 1.07 H new ATOM 145 N ASN A 57 5.411 3.175 -18.673 1.00 0.52 N ATOM 146 CA ASN A 57 6.273 4.282 -18.139 1.00 0.48 C ATOM 147 C ASN A 57 7.210 3.768 -17.038 1.00 0.54 C ATOM 148 O ASN A 57 7.335 4.372 -15.990 1.00 0.58 O ATOM 149 CB ASN A 57 5.300 5.321 -17.572 1.00 0.46 C ATOM 150 CG ASN A 57 4.719 6.158 -18.716 1.00 0.56 C ATOM 151 OD1 ASN A 57 5.316 6.267 -19.769 1.00 0.77 O ATOM 152 ND2 ASN A 57 3.572 6.755 -18.552 1.00 0.63 N ATOM 0 H ASN A 57 5.441 3.062 -19.686 1.00 0.52 H new ATOM 0 HA ASN A 57 6.910 4.702 -18.918 1.00 0.48 H new ATOM 0 HB2 ASN A 57 4.497 4.824 -17.028 1.00 0.46 H new ATOM 0 HB3 ASN A 57 5.815 5.967 -16.861 1.00 0.46 H new ATOM 0 HD21 ASN A 57 3.175 7.314 -19.307 1.00 0.63 H new ATOM 0 HD22 ASN A 57 3.071 6.663 -17.668 1.00 0.63 H new ATOM 159 N GLY A 58 7.867 2.660 -17.274 1.00 0.69 N ATOM 160 CA GLY A 58 8.801 2.103 -16.249 1.00 0.82 C ATOM 161 C GLY A 58 8.031 1.785 -14.965 1.00 0.67 C ATOM 162 O GLY A 58 8.565 1.868 -13.875 1.00 0.76 O ATOM 0 H GLY A 58 7.796 2.116 -18.134 1.00 0.69 H new ATOM 0 HA2 GLY A 58 9.278 1.200 -16.631 1.00 0.82 H new ATOM 0 HA3 GLY A 58 9.595 2.820 -16.040 1.00 0.82 H new ATOM 166 N GLY A 59 6.779 1.425 -15.090 1.00 0.51 N ATOM 167 CA GLY A 59 5.963 1.103 -13.882 1.00 0.44 C ATOM 168 C GLY A 59 6.355 -0.275 -13.349 1.00 0.45 C ATOM 169 O GLY A 59 6.718 -1.160 -14.101 1.00 0.50 O ATOM 0 H GLY A 59 6.286 1.340 -15.979 1.00 0.51 H new ATOM 0 HA2 GLY A 59 6.120 1.859 -13.113 1.00 0.44 H new ATOM 0 HA3 GLY A 59 4.902 1.119 -14.133 1.00 0.44 H new ATOM 173 N SER A 60 6.279 -0.461 -12.056 1.00 0.44 N ATOM 174 CA SER A 60 6.641 -1.783 -11.463 1.00 0.48 C ATOM 175 C SER A 60 5.403 -2.681 -11.401 1.00 0.47 C ATOM 176 O SER A 60 4.389 -2.315 -10.834 1.00 0.61 O ATOM 177 CB SER A 60 7.147 -1.463 -10.057 1.00 0.51 C ATOM 178 OG SER A 60 8.471 -0.951 -10.140 1.00 0.50 O ATOM 0 H SER A 60 5.981 0.247 -11.385 1.00 0.44 H new ATOM 0 HA SER A 60 7.391 -2.312 -12.050 1.00 0.48 H new ATOM 0 HB2 SER A 60 6.492 -0.734 -9.579 1.00 0.51 H new ATOM 0 HB3 SER A 60 7.130 -2.360 -9.439 1.00 0.51 H new ATOM 183 N CYS A 61 5.476 -3.847 -11.988 1.00 0.47 N ATOM 184 CA CYS A 61 4.305 -4.773 -11.978 1.00 0.48 C ATOM 185 C CYS A 61 4.355 -5.689 -10.752 1.00 0.42 C ATOM 186 O CYS A 61 5.392 -6.221 -10.403 1.00 0.55 O ATOM 187 CB CYS A 61 4.439 -5.583 -13.269 1.00 0.59 C ATOM 188 SG CYS A 61 3.039 -6.721 -13.432 1.00 1.03 S ATOM 0 H CYS A 61 6.300 -4.199 -12.476 1.00 0.47 H new ATOM 0 HA CYS A 61 3.355 -4.240 -11.926 1.00 0.48 H new ATOM 0 HB2 CYS A 61 4.475 -4.912 -14.127 1.00 0.59 H new ATOM 0 HB3 CYS A 61 5.375 -6.142 -13.262 1.00 0.59 H new ATOM 193 N LYS A 62 3.234 -5.877 -10.103 1.00 0.39 N ATOM 194 CA LYS A 62 3.194 -6.761 -8.903 1.00 0.46 C ATOM 195 C LYS A 62 1.941 -7.642 -8.949 1.00 0.43 C ATOM 196 O LYS A 62 0.828 -7.150 -9.015 1.00 0.45 O ATOM 197 CB LYS A 62 3.141 -5.807 -7.704 1.00 0.61 C ATOM 198 CG LYS A 62 4.136 -6.267 -6.634 1.00 0.81 C ATOM 199 CD LYS A 62 3.582 -5.939 -5.247 1.00 1.31 C ATOM 200 CE LYS A 62 4.531 -6.485 -4.176 1.00 1.84 C ATOM 201 NZ LYS A 62 4.371 -5.565 -3.015 1.00 2.25 N ATOM 0 H LYS A 62 2.341 -5.453 -10.356 1.00 0.39 H new ATOM 0 HA LYS A 62 4.054 -7.428 -8.848 1.00 0.46 H new ATOM 0 HB2 LYS A 62 3.379 -4.792 -8.023 1.00 0.61 H new ATOM 0 HB3 LYS A 62 2.133 -5.783 -7.290 1.00 0.61 H new ATOM 0 HG2 LYS A 62 4.312 -7.339 -6.723 1.00 0.81 H new ATOM 0 HG3 LYS A 62 5.097 -5.773 -6.780 1.00 0.81 H new ATOM 0 HD2 LYS A 62 3.471 -4.861 -5.134 1.00 1.31 H new ATOM 0 HD3 LYS A 62 2.591 -6.376 -5.127 1.00 1.31 H new ATOM 0 HE2 LYS A 62 4.274 -7.509 -3.906 1.00 1.84 H new ATOM 0 HE3 LYS A 62 5.562 -6.497 -4.531 1.00 1.84 H new ATOM 0 HZ1 LYS A 62 4.991 -5.874 -2.239 1.00 2.25 H new ATOM 0 HZ2 LYS A 62 4.629 -4.599 -3.300 1.00 2.25 H new ATOM 0 HZ3 LYS A 62 3.382 -5.579 -2.695 1.00 2.25 H new ATOM 215 N ASP A 63 2.118 -8.939 -8.919 1.00 0.51 N ATOM 216 CA ASP A 63 0.942 -9.862 -8.965 1.00 0.52 C ATOM 217 C ASP A 63 0.179 -9.815 -7.637 1.00 0.58 C ATOM 218 O ASP A 63 0.721 -10.120 -6.591 1.00 0.81 O ATOM 219 CB ASP A 63 1.529 -11.260 -9.204 1.00 0.63 C ATOM 220 CG ASP A 63 2.511 -11.617 -8.082 1.00 1.55 C ATOM 221 OD1 ASP A 63 3.544 -10.973 -7.999 1.00 2.35 O ATOM 222 OD2 ASP A 63 2.211 -12.528 -7.328 1.00 2.24 O ATOM 0 H ASP A 63 3.027 -9.399 -8.865 1.00 0.51 H new ATOM 0 HA ASP A 63 0.235 -9.585 -9.747 1.00 0.52 H new ATOM 0 HB2 ASP A 63 0.727 -11.998 -9.245 1.00 0.63 H new ATOM 0 HB3 ASP A 63 2.039 -11.289 -10.167 1.00 0.63 H new ATOM 227 N GLN A 64 -1.073 -9.435 -7.674 1.00 0.55 N ATOM 228 CA GLN A 64 -1.878 -9.365 -6.419 1.00 0.63 C ATOM 229 C GLN A 64 -3.087 -10.300 -6.514 1.00 0.64 C ATOM 230 O GLN A 64 -3.262 -11.004 -7.491 1.00 0.66 O ATOM 231 CB GLN A 64 -2.333 -7.908 -6.321 1.00 0.65 C ATOM 232 CG GLN A 64 -1.193 -7.053 -5.767 1.00 0.74 C ATOM 233 CD GLN A 64 -1.224 -7.089 -4.237 1.00 1.14 C ATOM 234 OE1 GLN A 64 -1.565 -8.095 -3.648 1.00 1.89 O ATOM 235 NE2 GLN A 64 -0.879 -6.025 -3.565 1.00 1.62 N ATOM 0 H GLN A 64 -1.573 -9.170 -8.523 1.00 0.55 H new ATOM 0 HA GLN A 64 -1.306 -9.673 -5.544 1.00 0.63 H new ATOM 0 HB2 GLN A 64 -2.631 -7.542 -7.304 1.00 0.65 H new ATOM 0 HB3 GLN A 64 -3.207 -7.832 -5.674 1.00 0.65 H new ATOM 0 HG2 GLN A 64 -0.235 -7.425 -6.131 1.00 0.74 H new ATOM 0 HG3 GLN A 64 -1.290 -6.026 -6.119 1.00 0.74 H new ATOM 0 HE21 GLN A 64 -0.593 -5.180 -4.059 1.00 1.62 H new ATOM 0 HE22 GLN A 64 -0.896 -6.038 -2.545 1.00 1.62 H new ATOM 244 N LEU A 65 -3.920 -10.310 -5.504 1.00 0.71 N ATOM 245 CA LEU A 65 -5.124 -11.199 -5.527 1.00 0.78 C ATOM 246 C LEU A 65 -6.033 -10.825 -6.702 1.00 0.75 C ATOM 247 O LEU A 65 -6.168 -9.668 -7.044 1.00 1.27 O ATOM 248 CB LEU A 65 -5.838 -10.949 -4.197 1.00 0.93 C ATOM 249 CG LEU A 65 -6.435 -12.260 -3.684 1.00 1.12 C ATOM 250 CD1 LEU A 65 -5.312 -13.174 -3.188 1.00 1.80 C ATOM 251 CD2 LEU A 65 -7.397 -11.965 -2.531 1.00 1.62 C ATOM 0 H LEU A 65 -3.819 -9.741 -4.663 1.00 0.71 H new ATOM 0 HA LEU A 65 -4.856 -12.248 -5.650 1.00 0.78 H new ATOM 0 HB2 LEU A 65 -5.137 -10.546 -3.466 1.00 0.93 H new ATOM 0 HB3 LEU A 65 -6.624 -10.206 -4.328 1.00 0.93 H new ATOM 0 HG LEU A 65 -6.975 -12.753 -4.492 1.00 1.12 H new ATOM 0 HD11 LEU A 65 -5.738 -14.108 -2.822 1.00 1.80 H new ATOM 0 HD12 LEU A 65 -4.625 -13.385 -4.008 1.00 1.80 H new ATOM 0 HD13 LEU A 65 -4.772 -12.681 -2.380 1.00 1.80 H new ATOM 0 HD21 LEU A 65 -7.823 -12.899 -2.165 1.00 1.62 H new ATOM 0 HD22 LEU A 65 -6.856 -11.471 -1.723 1.00 1.62 H new ATOM 0 HD23 LEU A 65 -8.198 -11.314 -2.883 1.00 1.62 H new ATOM 263 N GLN A 66 -6.657 -11.803 -7.315 1.00 0.80 N ATOM 264 CA GLN A 66 -7.568 -11.535 -8.477 1.00 0.80 C ATOM 265 C GLN A 66 -6.821 -10.782 -9.594 1.00 0.65 C ATOM 266 O GLN A 66 -6.309 -11.392 -10.514 1.00 0.71 O ATOM 267 CB GLN A 66 -8.730 -10.700 -7.918 1.00 0.90 C ATOM 268 CG GLN A 66 -9.820 -11.634 -7.387 1.00 1.08 C ATOM 269 CD GLN A 66 -11.028 -10.808 -6.943 1.00 1.54 C ATOM 270 OE1 GLN A 66 -11.276 -9.741 -7.469 1.00 2.21 O ATOM 271 NE2 GLN A 66 -11.797 -11.260 -5.989 1.00 2.16 N ATOM 0 H GLN A 66 -6.574 -12.787 -7.058 1.00 0.80 H new ATOM 0 HA GLN A 66 -7.932 -12.460 -8.924 1.00 0.80 H new ATOM 0 HB2 GLN A 66 -8.373 -10.049 -7.120 1.00 0.90 H new ATOM 0 HB3 GLN A 66 -9.136 -10.055 -8.697 1.00 0.90 H new ATOM 0 HG2 GLN A 66 -10.115 -12.343 -8.161 1.00 1.08 H new ATOM 0 HG3 GLN A 66 -9.437 -12.218 -6.550 1.00 1.08 H new ATOM 0 HE21 GLN A 66 -11.589 -12.156 -5.547 1.00 2.16 H new ATOM 0 HE22 GLN A 66 -12.606 -10.717 -5.686 1.00 2.16 H new ATOM 280 N SER A 67 -6.753 -9.472 -9.525 1.00 0.57 N ATOM 281 CA SER A 67 -6.040 -8.698 -10.583 1.00 0.49 C ATOM 282 C SER A 67 -4.604 -8.396 -10.140 1.00 0.41 C ATOM 283 O SER A 67 -4.052 -9.077 -9.295 1.00 0.45 O ATOM 284 CB SER A 67 -6.839 -7.404 -10.733 1.00 0.58 C ATOM 285 OG SER A 67 -8.226 -7.714 -10.789 1.00 1.44 O ATOM 0 H SER A 67 -7.162 -8.909 -8.780 1.00 0.57 H new ATOM 0 HA SER A 67 -5.973 -9.246 -11.523 1.00 0.49 H new ATOM 0 HB2 SER A 67 -6.637 -6.738 -9.894 1.00 0.58 H new ATOM 0 HB3 SER A 67 -6.535 -6.878 -11.638 1.00 0.58 H new ATOM 0 HG SER A 67 -8.743 -6.887 -10.883 1.00 1.44 H new ATOM 291 N TYR A 68 -3.999 -7.381 -10.703 1.00 0.38 N ATOM 292 CA TYR A 68 -2.599 -7.027 -10.318 1.00 0.34 C ATOM 293 C TYR A 68 -2.507 -5.543 -9.964 1.00 0.42 C ATOM 294 O TYR A 68 -3.510 -4.867 -9.828 1.00 0.50 O ATOM 295 CB TYR A 68 -1.744 -7.353 -11.551 1.00 0.30 C ATOM 296 CG TYR A 68 -2.214 -6.546 -12.743 1.00 0.38 C ATOM 297 CD1 TYR A 68 -3.253 -7.028 -13.547 1.00 1.34 C ATOM 298 CD2 TYR A 68 -1.609 -5.320 -13.040 1.00 1.18 C ATOM 299 CE1 TYR A 68 -3.687 -6.282 -14.650 1.00 1.40 C ATOM 300 CE2 TYR A 68 -2.043 -4.574 -14.142 1.00 1.21 C ATOM 301 CZ TYR A 68 -3.082 -5.055 -14.948 1.00 0.61 C ATOM 302 OH TYR A 68 -3.510 -4.320 -16.035 1.00 0.75 O ATOM 0 H TYR A 68 -4.415 -6.781 -11.415 1.00 0.38 H new ATOM 0 HA TYR A 68 -2.261 -7.579 -9.441 1.00 0.34 H new ATOM 0 HB2 TYR A 68 -0.697 -7.133 -11.344 1.00 0.30 H new ATOM 0 HB3 TYR A 68 -1.808 -8.418 -11.776 1.00 0.30 H new ATOM 0 HD1 TYR A 68 -3.720 -7.974 -13.317 1.00 1.34 H new ATOM 0 HD2 TYR A 68 -0.807 -4.949 -12.419 1.00 1.18 H new ATOM 0 HE1 TYR A 68 -4.489 -6.653 -15.271 1.00 1.40 H new ATOM 0 HE2 TYR A 68 -1.576 -3.627 -14.371 1.00 1.21 H new ATOM 0 HH TYR A 68 -3.832 -3.445 -15.732 1.00 0.75 H new ATOM 312 N ILE A 69 -1.312 -5.037 -9.801 1.00 0.42 N ATOM 313 CA ILE A 69 -1.153 -3.598 -9.440 1.00 0.52 C ATOM 314 C ILE A 69 0.141 -3.028 -10.035 1.00 0.51 C ATOM 315 O ILE A 69 1.184 -3.653 -9.990 1.00 0.49 O ATOM 316 CB ILE A 69 -1.115 -3.596 -7.909 1.00 0.62 C ATOM 317 CG1 ILE A 69 -1.030 -2.157 -7.395 1.00 0.73 C ATOM 318 CG2 ILE A 69 0.096 -4.393 -7.410 1.00 0.60 C ATOM 319 CD1 ILE A 69 -1.869 -2.023 -6.123 1.00 0.85 C ATOM 0 H ILE A 69 -0.441 -5.558 -9.902 1.00 0.42 H new ATOM 0 HA ILE A 69 -1.957 -2.974 -9.830 1.00 0.52 H new ATOM 0 HB ILE A 69 -2.026 -4.061 -7.533 1.00 0.62 H new ATOM 0 HG12 ILE A 69 0.007 -1.893 -7.189 1.00 0.73 H new ATOM 0 HG13 ILE A 69 -1.390 -1.465 -8.156 1.00 0.73 H new ATOM 0 HG21 ILE A 69 0.113 -4.385 -6.320 1.00 0.60 H new ATOM 0 HG22 ILE A 69 0.026 -5.421 -7.764 1.00 0.60 H new ATOM 0 HG23 ILE A 69 1.012 -3.940 -7.790 1.00 0.60 H new ATOM 0 HD11 ILE A 69 -1.810 -0.999 -5.755 1.00 0.85 H new ATOM 0 HD12 ILE A 69 -2.907 -2.270 -6.344 1.00 0.85 H new ATOM 0 HD13 ILE A 69 -1.488 -2.705 -5.362 1.00 0.85 H new ATOM 331 N CYS A 70 0.073 -1.843 -10.590 1.00 0.59 N ATOM 332 CA CYS A 70 1.291 -1.219 -11.189 1.00 0.60 C ATOM 333 C CYS A 70 1.855 -0.154 -10.246 1.00 0.60 C ATOM 334 O CYS A 70 1.245 0.875 -10.024 1.00 0.68 O ATOM 335 CB CYS A 70 0.809 -0.571 -12.489 1.00 0.62 C ATOM 336 SG CYS A 70 0.591 -1.840 -13.763 1.00 0.70 S ATOM 0 H CYS A 70 -0.776 -1.281 -10.654 1.00 0.59 H new ATOM 0 HA CYS A 70 2.082 -1.948 -11.363 1.00 0.60 H new ATOM 0 HB2 CYS A 70 -0.132 -0.048 -12.318 1.00 0.62 H new ATOM 0 HB3 CYS A 70 1.531 0.174 -12.824 1.00 0.62 H new ATOM 341 N PHE A 71 3.018 -0.393 -9.694 1.00 0.57 N ATOM 342 CA PHE A 71 3.631 0.605 -8.767 1.00 0.62 C ATOM 343 C PHE A 71 4.500 1.582 -9.562 1.00 0.69 C ATOM 344 O PHE A 71 5.499 1.204 -10.143 1.00 0.74 O ATOM 345 CB PHE A 71 4.487 -0.219 -7.804 1.00 0.69 C ATOM 346 CG PHE A 71 3.606 -0.826 -6.740 1.00 0.58 C ATOM 347 CD1 PHE A 71 3.209 -0.058 -5.638 1.00 1.33 C ATOM 348 CD2 PHE A 71 3.185 -2.156 -6.852 1.00 1.24 C ATOM 349 CE1 PHE A 71 2.392 -0.620 -4.649 1.00 1.33 C ATOM 350 CE2 PHE A 71 2.369 -2.719 -5.865 1.00 1.24 C ATOM 351 CZ PHE A 71 1.972 -1.951 -4.763 1.00 0.58 C ATOM 0 H PHE A 71 3.570 -1.237 -9.846 1.00 0.57 H new ATOM 0 HA PHE A 71 2.885 1.196 -8.236 1.00 0.62 H new ATOM 0 HB2 PHE A 71 5.012 -1.004 -8.348 1.00 0.69 H new ATOM 0 HB3 PHE A 71 5.247 0.413 -7.345 1.00 0.69 H new ATOM 0 HD1 PHE A 71 3.533 0.968 -5.551 1.00 1.33 H new ATOM 0 HD2 PHE A 71 3.491 -2.749 -7.702 1.00 1.24 H new ATOM 0 HE1 PHE A 71 2.086 -0.028 -3.799 1.00 1.33 H new ATOM 0 HE2 PHE A 71 2.045 -3.746 -5.953 1.00 1.24 H new ATOM 0 HZ PHE A 71 1.342 -2.385 -4.001 1.00 0.58 H new ATOM 361 N CYS A 72 4.120 2.835 -9.598 1.00 0.74 N ATOM 362 CA CYS A 72 4.916 3.840 -10.363 1.00 0.84 C ATOM 363 C CYS A 72 5.276 5.033 -9.475 1.00 0.63 C ATOM 364 O CYS A 72 5.100 4.999 -8.272 1.00 0.59 O ATOM 365 CB CYS A 72 4.000 4.282 -11.504 1.00 0.92 C ATOM 366 SG CYS A 72 3.660 2.872 -12.587 1.00 1.43 S ATOM 0 H CYS A 72 3.292 3.204 -9.130 1.00 0.74 H new ATOM 0 HA CYS A 72 5.856 3.425 -10.726 1.00 0.84 H new ATOM 0 HB2 CYS A 72 3.068 4.679 -11.103 1.00 0.92 H new ATOM 0 HB3 CYS A 72 4.470 5.085 -12.072 1.00 0.92 H new ATOM 371 N LEU A 73 5.777 6.085 -10.068 1.00 0.61 N ATOM 372 CA LEU A 73 6.156 7.293 -9.278 1.00 0.63 C ATOM 373 C LEU A 73 4.919 8.171 -9.027 1.00 0.50 C ATOM 374 O LEU A 73 3.917 8.023 -9.700 1.00 0.36 O ATOM 375 CB LEU A 73 7.173 8.030 -10.152 1.00 0.77 C ATOM 376 CG LEU A 73 8.406 7.144 -10.360 1.00 0.89 C ATOM 377 CD1 LEU A 73 8.944 7.339 -11.779 1.00 1.02 C ATOM 378 CD2 LEU A 73 9.488 7.529 -9.348 1.00 1.15 C ATOM 0 H LEU A 73 5.941 6.159 -11.072 1.00 0.61 H new ATOM 0 HA LEU A 73 6.567 7.039 -8.301 1.00 0.63 H new ATOM 0 HB2 LEU A 73 6.727 8.282 -11.114 1.00 0.77 H new ATOM 0 HB3 LEU A 73 7.462 8.969 -9.679 1.00 0.77 H new ATOM 0 HG LEU A 73 8.129 6.099 -10.218 1.00 0.89 H new ATOM 0 HD11 LEU A 73 9.821 6.708 -11.926 1.00 1.02 H new ATOM 0 HD12 LEU A 73 8.175 7.064 -12.501 1.00 1.02 H new ATOM 0 HD13 LEU A 73 9.220 8.384 -11.923 1.00 1.02 H new ATOM 0 HD21 LEU A 73 10.365 6.899 -9.496 1.00 1.15 H new ATOM 0 HD22 LEU A 73 9.764 8.574 -9.490 1.00 1.15 H new ATOM 0 HD23 LEU A 73 9.107 7.389 -8.337 1.00 1.15 H new ATOM 390 N PRO A 74 5.019 9.065 -8.066 1.00 0.76 N ATOM 391 CA PRO A 74 3.874 9.958 -7.751 1.00 0.91 C ATOM 392 C PRO A 74 3.603 10.931 -8.905 1.00 0.82 C ATOM 393 O PRO A 74 2.543 11.522 -8.986 1.00 0.94 O ATOM 394 CB PRO A 74 4.330 10.701 -6.496 1.00 1.26 C ATOM 395 CG PRO A 74 5.821 10.647 -6.543 1.00 1.30 C ATOM 396 CD PRO A 74 6.177 9.341 -7.199 1.00 1.06 C ATOM 0 HA PRO A 74 2.941 9.415 -7.601 1.00 0.91 H new ATOM 0 HB2 PRO A 74 3.971 11.730 -6.493 1.00 1.26 H new ATOM 0 HB3 PRO A 74 3.945 10.227 -5.593 1.00 1.26 H new ATOM 0 HG2 PRO A 74 6.223 11.488 -7.108 1.00 1.30 H new ATOM 0 HG3 PRO A 74 6.244 10.706 -5.540 1.00 1.30 H new ATOM 0 HD2 PRO A 74 7.100 9.419 -7.774 1.00 1.06 H new ATOM 0 HD3 PRO A 74 6.326 8.550 -6.464 1.00 1.06 H new ATOM 404 N ALA A 75 4.547 11.097 -9.802 1.00 0.67 N ATOM 405 CA ALA A 75 4.335 12.027 -10.951 1.00 0.60 C ATOM 406 C ALA A 75 3.711 11.285 -12.143 1.00 0.50 C ATOM 407 O ALA A 75 3.682 11.797 -13.247 1.00 0.59 O ATOM 408 CB ALA A 75 5.732 12.535 -11.309 1.00 0.62 C ATOM 0 H ALA A 75 5.453 10.628 -9.786 1.00 0.67 H new ATOM 0 HA ALA A 75 3.653 12.839 -10.698 1.00 0.60 H new ATOM 0 HB1 ALA A 75 5.663 13.227 -12.148 1.00 0.62 H new ATOM 0 HB2 ALA A 75 6.164 13.048 -10.450 1.00 0.62 H new ATOM 0 HB3 ALA A 75 6.366 11.692 -11.585 1.00 0.62 H new ATOM 414 N PHE A 76 3.211 10.087 -11.936 1.00 0.43 N ATOM 415 CA PHE A 76 2.591 9.326 -13.062 1.00 0.36 C ATOM 416 C PHE A 76 1.149 8.946 -12.713 1.00 0.41 C ATOM 417 O PHE A 76 0.793 8.826 -11.556 1.00 0.55 O ATOM 418 CB PHE A 76 3.453 8.072 -13.217 1.00 0.32 C ATOM 419 CG PHE A 76 4.701 8.412 -13.992 1.00 0.36 C ATOM 420 CD1 PHE A 76 5.740 9.113 -13.371 1.00 1.28 C ATOM 421 CD2 PHE A 76 4.819 8.029 -15.334 1.00 1.26 C ATOM 422 CE1 PHE A 76 6.899 9.430 -14.089 1.00 1.31 C ATOM 423 CE2 PHE A 76 5.978 8.345 -16.052 1.00 1.30 C ATOM 424 CZ PHE A 76 7.017 9.046 -15.430 1.00 0.54 C ATOM 0 H PHE A 76 3.207 9.607 -11.036 1.00 0.43 H new ATOM 0 HA PHE A 76 2.552 9.910 -13.982 1.00 0.36 H new ATOM 0 HB2 PHE A 76 3.718 7.676 -12.236 1.00 0.32 H new ATOM 0 HB3 PHE A 76 2.892 7.294 -13.734 1.00 0.32 H new ATOM 0 HD1 PHE A 76 5.648 9.410 -12.337 1.00 1.28 H new ATOM 0 HD2 PHE A 76 4.016 7.490 -15.815 1.00 1.26 H new ATOM 0 HE1 PHE A 76 7.701 9.970 -13.609 1.00 1.31 H new ATOM 0 HE2 PHE A 76 6.070 8.048 -17.086 1.00 1.30 H new ATOM 0 HZ PHE A 76 7.911 9.291 -15.985 1.00 0.54 H new ATOM 434 N GLU A 77 0.319 8.760 -13.708 1.00 0.37 N ATOM 435 CA GLU A 77 -1.104 8.390 -13.444 1.00 0.46 C ATOM 436 C GLU A 77 -1.621 7.451 -14.538 1.00 0.45 C ATOM 437 O GLU A 77 -0.949 7.202 -15.522 1.00 0.38 O ATOM 438 CB GLU A 77 -1.868 9.713 -13.470 1.00 0.55 C ATOM 439 CG GLU A 77 -2.975 9.686 -12.413 1.00 1.22 C ATOM 440 CD GLU A 77 -3.519 11.100 -12.205 1.00 1.85 C ATOM 441 OE1 GLU A 77 -4.035 11.662 -13.157 1.00 2.54 O ATOM 442 OE2 GLU A 77 -3.409 11.599 -11.097 1.00 2.30 O ATOM 0 H GLU A 77 0.566 8.849 -14.694 1.00 0.37 H new ATOM 0 HA GLU A 77 -1.224 7.867 -12.495 1.00 0.46 H new ATOM 0 HB2 GLU A 77 -1.187 10.542 -13.277 1.00 0.55 H new ATOM 0 HB3 GLU A 77 -2.298 9.877 -14.458 1.00 0.55 H new ATOM 0 HG2 GLU A 77 -3.777 9.019 -12.729 1.00 1.22 H new ATOM 0 HG3 GLU A 77 -2.586 9.293 -11.474 1.00 1.22 H new ATOM 449 N GLY A 78 -2.810 6.929 -14.368 1.00 0.58 N ATOM 450 CA GLY A 78 -3.382 6.004 -15.391 1.00 0.63 C ATOM 451 C GLY A 78 -3.432 4.585 -14.825 1.00 0.69 C ATOM 452 O GLY A 78 -2.668 4.231 -13.947 1.00 0.70 O ATOM 0 H GLY A 78 -3.410 7.105 -13.562 1.00 0.58 H new ATOM 0 HA2 GLY A 78 -4.383 6.330 -15.672 1.00 0.63 H new ATOM 0 HA3 GLY A 78 -2.774 6.025 -16.296 1.00 0.63 H new ATOM 456 N ARG A 79 -4.327 3.769 -15.323 1.00 0.83 N ATOM 457 CA ARG A 79 -4.432 2.364 -14.817 1.00 0.94 C ATOM 458 C ARG A 79 -3.118 1.616 -15.062 1.00 0.78 C ATOM 459 O ARG A 79 -2.645 0.883 -14.214 1.00 0.91 O ATOM 460 CB ARG A 79 -5.568 1.728 -15.623 1.00 1.11 C ATOM 461 CG ARG A 79 -6.365 0.781 -14.723 1.00 1.58 C ATOM 462 CD ARG A 79 -7.390 1.582 -13.917 1.00 2.16 C ATOM 463 NE ARG A 79 -8.588 0.691 -13.816 1.00 2.72 N ATOM 464 CZ ARG A 79 -9.328 0.414 -14.871 1.00 3.45 C ATOM 465 NH1 ARG A 79 -9.181 1.061 -16.003 1.00 3.85 N ATOM 466 NH2 ARG A 79 -10.236 -0.522 -14.786 1.00 4.21 N ATOM 0 H ARG A 79 -4.990 4.014 -16.058 1.00 0.83 H new ATOM 0 HA ARG A 79 -4.627 2.328 -13.745 1.00 0.94 H new ATOM 0 HB2 ARG A 79 -6.222 2.503 -16.023 1.00 1.11 H new ATOM 0 HB3 ARG A 79 -5.162 1.182 -16.475 1.00 1.11 H new ATOM 0 HG2 ARG A 79 -6.871 0.028 -15.327 1.00 1.58 H new ATOM 0 HG3 ARG A 79 -5.692 0.250 -14.050 1.00 1.58 H new ATOM 0 HD2 ARG A 79 -7.004 1.837 -12.930 1.00 2.16 H new ATOM 0 HD3 ARG A 79 -7.637 2.520 -14.414 1.00 2.16 H new ATOM 0 HE ARG A 79 -8.837 0.290 -12.912 1.00 2.72 H new ATOM 0 HH11 ARG A 79 -8.481 1.798 -16.082 1.00 3.85 H new ATOM 0 HH12 ARG A 79 -9.767 0.827 -16.804 1.00 3.85 H new ATOM 0 HH21 ARG A 79 -10.366 -1.029 -13.910 1.00 4.21 H new ATOM 0 HH22 ARG A 79 -10.815 -0.746 -15.595 1.00 4.21 H new ATOM 480 N ASN A 80 -2.529 1.803 -16.214 1.00 0.59 N ATOM 481 CA ASN A 80 -1.242 1.113 -16.526 1.00 0.50 C ATOM 482 C ASN A 80 -0.095 2.126 -16.534 1.00 0.41 C ATOM 483 O ASN A 80 0.878 1.970 -17.246 1.00 0.44 O ATOM 484 CB ASN A 80 -1.440 0.514 -17.919 1.00 0.54 C ATOM 485 CG ASN A 80 -2.237 -0.787 -17.807 1.00 0.60 C ATOM 486 OD1 ASN A 80 -3.232 -0.963 -18.481 1.00 0.84 O ATOM 487 ND2 ASN A 80 -1.838 -1.713 -16.979 1.00 0.53 N ATOM 0 H ASN A 80 -2.885 2.406 -16.955 1.00 0.59 H new ATOM 0 HA ASN A 80 -0.990 0.350 -15.789 1.00 0.50 H new ATOM 0 HB2 ASN A 80 -1.967 1.222 -18.559 1.00 0.54 H new ATOM 0 HB3 ASN A 80 -0.473 0.322 -18.384 1.00 0.54 H new ATOM 0 HD21 ASN A 80 -2.362 -2.585 -16.898 1.00 0.53 H new ATOM 0 HD22 ASN A 80 -1.002 -1.565 -16.413 1.00 0.53 H new ATOM 494 N CYS A 81 -0.209 3.169 -15.744 1.00 0.35 N ATOM 495 CA CYS A 81 0.865 4.215 -15.689 1.00 0.30 C ATOM 496 C CYS A 81 1.179 4.744 -17.094 1.00 0.35 C ATOM 497 O CYS A 81 2.313 4.728 -17.534 1.00 0.46 O ATOM 498 CB CYS A 81 2.089 3.518 -15.086 1.00 0.36 C ATOM 499 SG CYS A 81 1.816 3.242 -13.319 1.00 0.44 S ATOM 0 H CYS A 81 -1.005 3.342 -15.131 1.00 0.35 H new ATOM 0 HA CYS A 81 0.559 5.075 -15.093 1.00 0.30 H new ATOM 0 HB2 CYS A 81 2.265 2.568 -15.590 1.00 0.36 H new ATOM 0 HB3 CYS A 81 2.979 4.129 -15.236 1.00 0.36 H new ATOM 504 N GLU A 82 0.179 5.213 -17.796 1.00 0.42 N ATOM 505 CA GLU A 82 0.406 5.748 -19.172 1.00 0.53 C ATOM 506 C GLU A 82 -0.004 7.224 -19.246 1.00 0.62 C ATOM 507 O GLU A 82 -0.355 7.724 -20.298 1.00 0.92 O ATOM 508 CB GLU A 82 -0.476 4.892 -20.088 1.00 0.59 C ATOM 509 CG GLU A 82 -1.943 4.997 -19.655 1.00 0.63 C ATOM 510 CD GLU A 82 -2.839 4.375 -20.727 1.00 0.98 C ATOM 511 OE1 GLU A 82 -2.614 4.653 -21.893 1.00 1.61 O ATOM 512 OE2 GLU A 82 -3.735 3.630 -20.364 1.00 1.61 O ATOM 0 H GLU A 82 -0.788 5.248 -17.474 1.00 0.42 H new ATOM 0 HA GLU A 82 1.455 5.700 -19.463 1.00 0.53 H new ATOM 0 HB2 GLU A 82 -0.369 5.222 -21.121 1.00 0.59 H new ATOM 0 HB3 GLU A 82 -0.151 3.852 -20.051 1.00 0.59 H new ATOM 0 HG2 GLU A 82 -2.089 4.487 -18.703 1.00 0.63 H new ATOM 0 HG3 GLU A 82 -2.214 6.042 -19.501 1.00 0.63 H new ATOM 519 N THR A 83 0.039 7.919 -18.136 1.00 0.49 N ATOM 520 CA THR A 83 -0.345 9.363 -18.136 1.00 0.59 C ATOM 521 C THR A 83 0.664 10.179 -17.324 1.00 0.52 C ATOM 522 O THR A 83 0.492 10.391 -16.139 1.00 0.73 O ATOM 523 CB THR A 83 -1.724 9.404 -17.475 1.00 0.68 C ATOM 524 OG1 THR A 83 -2.588 8.484 -18.128 1.00 1.01 O ATOM 525 CG2 THR A 83 -2.302 10.816 -17.583 1.00 0.81 C ATOM 0 H THR A 83 0.324 7.548 -17.230 1.00 0.49 H new ATOM 0 HA THR A 83 -0.360 9.787 -19.140 1.00 0.59 H new ATOM 0 HB THR A 83 -1.632 9.132 -16.424 1.00 0.68 H new ATOM 0 HG1 THR A 83 -3.472 8.508 -17.705 1.00 1.01 H new ATOM 0 HG21 THR A 83 -3.284 10.844 -17.112 1.00 0.81 H new ATOM 0 HG22 THR A 83 -1.639 11.520 -17.081 1.00 0.81 H new ATOM 0 HG23 THR A 83 -2.395 11.092 -18.633 1.00 0.81 H new ATOM 533 N HIS A 84 1.715 10.635 -17.958 1.00 0.56 N ATOM 534 CA HIS A 84 2.745 11.440 -17.229 1.00 0.58 C ATOM 535 C HIS A 84 2.115 12.721 -16.671 1.00 0.66 C ATOM 536 O HIS A 84 1.607 13.544 -17.409 1.00 0.99 O ATOM 537 CB HIS A 84 3.809 11.780 -18.275 1.00 0.77 C ATOM 538 CG HIS A 84 5.160 11.826 -17.618 1.00 0.79 C ATOM 539 ND1 HIS A 84 6.305 11.362 -18.249 1.00 1.37 N ATOM 540 CD2 HIS A 84 5.568 12.277 -16.387 1.00 1.11 C ATOM 541 CE1 HIS A 84 7.335 11.544 -17.403 1.00 1.75 C ATOM 542 NE2 HIS A 84 6.942 12.098 -16.253 1.00 1.66 N ATOM 0 H HIS A 84 1.905 10.485 -18.949 1.00 0.56 H new ATOM 0 HA HIS A 84 3.168 10.895 -16.385 1.00 0.58 H new ATOM 0 HB2 HIS A 84 3.804 11.034 -19.070 1.00 0.77 H new ATOM 0 HB3 HIS A 84 3.585 12.741 -18.738 1.00 0.77 H new ATOM 0 HD2 HIS A 84 4.921 12.706 -15.636 1.00 1.11 H new ATOM 0 HE1 HIS A 84 8.357 11.275 -17.627 1.00 1.75 H new ATOM 0 HE2 HIS A 84 7.523 12.338 -15.450 1.00 1.66 H new ATOM 550 N LYS A 85 2.148 12.890 -15.373 1.00 0.58 N ATOM 551 CA LYS A 85 1.554 14.115 -14.757 1.00 0.70 C ATOM 552 C LYS A 85 2.557 15.269 -14.802 1.00 0.88 C ATOM 553 O LYS A 85 3.227 15.558 -13.828 1.00 1.58 O ATOM 554 CB LYS A 85 1.251 13.723 -13.310 1.00 0.85 C ATOM 555 CG LYS A 85 0.225 12.589 -13.292 1.00 1.12 C ATOM 556 CD LYS A 85 -1.185 13.172 -13.415 1.00 1.83 C ATOM 557 CE LYS A 85 -1.601 13.786 -12.077 1.00 2.57 C ATOM 558 NZ LYS A 85 -2.943 14.381 -12.329 1.00 3.28 N ATOM 0 H LYS A 85 2.561 12.231 -14.713 1.00 0.58 H new ATOM 0 HA LYS A 85 0.661 14.451 -15.284 1.00 0.70 H new ATOM 0 HB2 LYS A 85 2.166 13.408 -12.808 1.00 0.85 H new ATOM 0 HB3 LYS A 85 0.867 14.583 -12.762 1.00 0.85 H new ATOM 0 HG2 LYS A 85 0.417 11.898 -14.113 1.00 1.12 H new ATOM 0 HG3 LYS A 85 0.314 12.018 -12.368 1.00 1.12 H new ATOM 0 HD2 LYS A 85 -1.210 13.929 -14.198 1.00 1.83 H new ATOM 0 HD3 LYS A 85 -1.889 12.392 -13.704 1.00 1.83 H new ATOM 0 HE2 LYS A 85 -1.645 13.031 -11.292 1.00 2.57 H new ATOM 0 HE3 LYS A 85 -0.888 14.543 -11.751 1.00 2.57 H new ATOM 0 HZ1 LYS A 85 -3.348 14.717 -11.432 1.00 3.28 H new ATOM 0 HZ2 LYS A 85 -2.850 15.180 -12.988 1.00 3.28 H new ATOM 0 HZ3 LYS A 85 -3.569 13.662 -12.743 1.00 3.28 H new ATOM 572 N ASP A 86 2.664 15.930 -15.928 1.00 1.30 N ATOM 573 CA ASP A 86 3.622 17.068 -16.046 1.00 1.52 C ATOM 574 C ASP A 86 2.881 18.401 -15.901 1.00 1.84 C ATOM 575 O ASP A 86 2.380 18.949 -16.864 1.00 2.26 O ATOM 576 CB ASP A 86 4.221 16.938 -17.447 1.00 2.09 C ATOM 577 CG ASP A 86 5.696 17.342 -17.412 1.00 2.73 C ATOM 578 OD1 ASP A 86 6.499 16.540 -16.965 1.00 3.39 O ATOM 579 OD2 ASP A 86 5.998 18.446 -17.836 1.00 3.15 O ATOM 0 H ASP A 86 2.127 15.729 -16.772 1.00 1.30 H new ATOM 0 HA ASP A 86 4.388 17.045 -15.271 1.00 1.52 H new ATOM 0 HB2 ASP A 86 4.122 15.912 -17.802 1.00 2.09 H new ATOM 0 HB3 ASP A 86 3.676 17.571 -18.147 1.00 2.09 H new ATOM 584 N ASP A 87 2.811 18.921 -14.702 1.00 2.27 N ATOM 585 CA ASP A 87 2.105 20.219 -14.483 1.00 3.07 C ATOM 586 C ASP A 87 3.075 21.261 -13.920 1.00 3.79 C ATOM 587 O ASP A 87 3.343 22.271 -14.544 1.00 4.30 O ATOM 588 CB ASP A 87 1.007 19.905 -13.466 1.00 3.50 C ATOM 589 CG ASP A 87 -0.155 19.200 -14.170 1.00 4.09 C ATOM 590 OD1 ASP A 87 0.087 18.178 -14.790 1.00 4.64 O ATOM 591 OD2 ASP A 87 -1.266 19.695 -14.077 1.00 4.39 O ATOM 0 H ASP A 87 3.213 18.501 -13.864 1.00 2.27 H new ATOM 0 HA ASP A 87 1.700 20.630 -15.408 1.00 3.07 H new ATOM 0 HB2 ASP A 87 1.403 19.272 -12.672 1.00 3.50 H new ATOM 0 HB3 ASP A 87 0.658 20.825 -12.997 1.00 3.50 H new ATOM 596 N GLY A 88 3.601 21.021 -12.746 1.00 4.36 N ATOM 597 CA GLY A 88 4.555 21.991 -12.133 1.00 5.43 C ATOM 598 C GLY A 88 3.809 23.269 -11.748 1.00 6.08 C ATOM 599 O GLY A 88 3.500 23.494 -10.593 1.00 6.25 O ATOM 0 H GLY A 88 3.409 20.191 -12.184 1.00 4.36 H new ATOM 0 HA2 GLY A 88 5.021 21.551 -11.252 1.00 5.43 H new ATOM 0 HA3 GLY A 88 5.356 22.223 -12.835 1.00 5.43 H new ATOM 603 N SER A 89 3.517 24.108 -12.710 1.00 6.79 N ATOM 604 CA SER A 89 2.789 25.377 -12.412 1.00 7.73 C ATOM 605 C SER A 89 1.279 25.126 -12.379 1.00 8.27 C ATOM 606 O SER A 89 0.544 25.801 -11.685 1.00 8.47 O ATOM 607 CB SER A 89 3.152 26.321 -13.557 1.00 8.23 C ATOM 608 OG SER A 89 4.543 26.215 -13.831 1.00 8.70 O ATOM 0 H SER A 89 3.753 23.967 -13.692 1.00 6.79 H new ATOM 0 HA SER A 89 3.062 25.791 -11.442 1.00 7.73 H new ATOM 0 HB2 SER A 89 2.574 26.071 -14.447 1.00 8.23 H new ATOM 0 HB3 SER A 89 2.899 27.347 -13.291 1.00 8.23 H new ATOM 0 HG SER A 89 4.778 26.818 -14.566 1.00 8.70 H new ATOM 614 N ALA A 90 0.811 24.155 -13.130 1.00 8.78 N ATOM 615 CA ALA A 90 -0.656 23.841 -13.158 1.00 9.60 C ATOM 616 C ALA A 90 -1.476 25.100 -13.465 1.00 9.96 C ATOM 617 O ALA A 90 -0.985 25.937 -14.205 1.00 10.10 O ATOM 618 CB ALA A 90 -0.987 23.313 -11.759 1.00 10.11 C ATOM 619 OXT ALA A 90 -2.580 25.204 -12.955 1.00 10.31 O ATOM 0 H ALA A 90 1.386 23.563 -13.729 1.00 8.78 H new ATOM 0 HA ALA A 90 -0.896 23.114 -13.934 1.00 9.60 H new ATOM 0 HB1 ALA A 90 -2.046 23.062 -11.706 1.00 10.11 H new ATOM 0 HB2 ALA A 90 -0.393 22.422 -11.556 1.00 10.11 H new ATOM 0 HB3 ALA A 90 -0.758 24.078 -11.018 1.00 10.11 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 9.068 -0.594 -8.927 1.00 0.56 C HETATM 627 C2 FUC A 91 10.492 -0.101 -9.196 1.00 0.61 C HETATM 628 C3 FUC A 91 10.418 1.173 -10.040 1.00 0.53 C HETATM 629 C4 FUC A 91 9.613 2.224 -9.273 1.00 0.54 C HETATM 630 C5 FUC A 91 8.210 1.666 -9.007 1.00 0.52 C HETATM 631 C6 FUC A 91 7.332 2.615 -8.214 1.00 0.69 C HETATM 632 O2 FUC A 91 11.231 -1.102 -9.882 1.00 0.75 O HETATM 633 O3 FUC A 91 11.727 1.656 -10.306 1.00 0.61 O HETATM 634 O4 FUC A 91 10.260 2.531 -8.047 1.00 0.66 O HETATM 635 O5 FUC A 91 8.317 0.427 -8.251 1.00 0.55 O HETATM 0 HO4 FUC A 91 9.934 1.930 -7.345 1.00 0.66 H new HETATM 0 HO3 FUC A 91 11.975 2.319 -9.628 1.00 0.61 H new HETATM 0 HO2 FUC A 91 10.618 -1.662 -10.403 1.00 0.75 H new HETATM 0 H63 FUC A 91 7.795 2.818 -7.248 1.00 0.69 H new HETATM 0 H62 FUC A 91 7.216 3.549 -8.764 1.00 0.69 H new HETATM 0 H61 FUC A 91 6.353 2.161 -8.059 1.00 0.69 H new HETATM 0 H5 FUC A 91 7.750 1.511 -9.983 1.00 0.52 H new HETATM 0 H4 FUC A 91 9.540 3.139 -9.860 1.00 0.54 H new HETATM 0 H3 FUC A 91 9.930 0.960 -10.991 1.00 0.53 H new HETATM 0 H2 FUC A 91 10.996 0.112 -8.253 1.00 0.61 H new CONECT 67 188 CONECT 123 336 CONECT 178 626 CONECT 188 67 CONECT 336 123 CONECT 366 499 CONECT 499 366 CONECT 626 178 627 635 636 CONECT 627 626 628 632 637 CONECT 628 627 629 633 638 CONECT 629 628 630 634 639 CONECT 630 629 631 635 640 CONECT 631 630 641 642 643 CONECT 632 627 644 CONECT 633 628 645 CONECT 634 629 646 CONECT 635 626 630 CONECT 636 626 CONECT 637 627 CONECT 638 628 CONECT 639 629 CONECT 640 630 CONECT 641 631 CONECT 642 631 CONECT 643 631 CONECT 644 632 CONECT 645 633 CONECT 646 634 END