USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) HEADER BLOOD CLOTTING 19-FEB-99 1F7M TITLE THE FIRST EGF-LIKE DOMAIN FROM HUMAN BLOOD COAGULATION FVII, TITLE 2 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; COMPND 5 ENGINEERED: YES; COMPND 6 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, BLOOD KEYWDS 2 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 1F7M 1 VERSN REVDAT 2 01-APR-03 1F7M 1 JRNL REVDAT 1 16-JUN-99 1F7M 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 1F7M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-99. REMARK 100 THE RCSB ID CODE IS RCSB000509. 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 GLN A 49 -60.14 -90.65 REMARK 500 CYS A 50 49.61 -93.97 REMARK 500 SER A 53 78.57 52.31 REMARK 500 GLN A 56 -164.58 -107.43 REMARK 500 GLN A 64 50.19 -118.29 REMARK 500 LEU A 65 123.76 61.80 REMARK 500 GLN A 66 -77.97 62.71 REMARK 500 SER A 89 -90.98 45.90 REMARK 500 REMARK 500 REMARK: NULL DBREF 1F7M A 45 87 UNP P08709 FA7_HUMAN 83 125 SEQADV 1F7M GLY A 88 UNP P08709 SEE REMARK 999 SEQADV 1F7M SER A 89 UNP P08709 SEE REMARK 999 SEQADV 1F7M 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 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 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 -121:sc= 1.14 USER MOD Set 1.2: A 80 ASN :FLIP amide:sc= 0.546 F(o=-2,f=1.7) USER MOD Single : A 45 SER OG : rot 27:sc= 0.283 USER MOD Single : A 49 GLN : amide:sc= -7.12 K(o=-7.1,f=-13!) 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= -0.0835 X(o=-0.084,f=0) USER MOD Single : A 57 ASN : amide:sc= -2.99 X(o=-3,f=-2.6!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.11) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0881 USER MOD Single : A 84 HIS : no HD1:sc= -1.65 X(o=-1.6,f=-1.6) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= -1 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -2.156 -17.704 -7.756 1.00 5.14 N ATOM 2 CA SER A 45 -2.388 -16.735 -8.865 1.00 4.44 C ATOM 3 C SER A 45 -3.830 -16.844 -9.370 1.00 3.38 C ATOM 4 O SER A 45 -4.459 -17.879 -9.255 1.00 3.54 O ATOM 5 CB SER A 45 -1.405 -17.147 -9.961 1.00 5.10 C ATOM 6 OG SER A 45 -0.086 -17.147 -9.432 1.00 5.84 O ATOM 0 HA SER A 45 -2.239 -15.702 -8.549 1.00 4.44 H new ATOM 0 HB2 SER A 45 -1.658 -18.138 -10.339 1.00 5.10 H new ATOM 0 HB3 SER A 45 -1.472 -16.458 -10.803 1.00 5.10 H new ATOM 0 HG SER A 45 -0.121 -17.313 -8.467 1.00 5.84 H new ATOM 14 N ASP A 46 -4.353 -15.781 -9.927 1.00 2.68 N ATOM 15 CA ASP A 46 -5.755 -15.812 -10.443 1.00 1.92 C ATOM 16 C ASP A 46 -5.868 -14.971 -11.716 1.00 1.47 C ATOM 17 O ASP A 46 -6.293 -13.831 -11.681 1.00 1.89 O ATOM 18 CB ASP A 46 -6.602 -15.207 -9.323 1.00 2.06 C ATOM 19 CG ASP A 46 -8.084 -15.341 -9.673 1.00 2.75 C ATOM 20 OD1 ASP A 46 -8.525 -14.645 -10.574 1.00 3.26 O ATOM 21 OD2 ASP A 46 -8.754 -16.137 -9.036 1.00 3.39 O ATOM 0 H ASP A 46 -3.868 -14.891 -10.047 1.00 2.68 H new ATOM 0 HA ASP A 46 -6.079 -16.821 -10.700 1.00 1.92 H new ATOM 0 HB2 ASP A 46 -6.393 -15.714 -8.381 1.00 2.06 H new ATOM 0 HB3 ASP A 46 -6.344 -14.157 -9.184 1.00 2.06 H new ATOM 26 N GLY A 47 -5.490 -15.527 -12.839 1.00 1.47 N ATOM 27 CA GLY A 47 -5.571 -14.768 -14.123 1.00 1.50 C ATOM 28 C GLY A 47 -4.177 -14.279 -14.518 1.00 1.38 C ATOM 29 O GLY A 47 -3.301 -14.140 -13.685 1.00 1.60 O ATOM 0 H GLY A 47 -5.128 -16.477 -12.922 1.00 1.47 H new ATOM 0 HA2 GLY A 47 -5.980 -15.404 -14.908 1.00 1.50 H new ATOM 0 HA3 GLY A 47 -6.248 -13.920 -14.014 1.00 1.50 H new ATOM 33 N ASP A 48 -3.966 -14.020 -15.783 1.00 1.31 N ATOM 34 CA ASP A 48 -2.630 -13.539 -16.243 1.00 1.41 C ATOM 35 C ASP A 48 -2.575 -12.009 -16.198 1.00 1.09 C ATOM 36 O ASP A 48 -2.699 -11.344 -17.210 1.00 1.23 O ATOM 37 CB ASP A 48 -2.507 -14.039 -17.686 1.00 1.94 C ATOM 38 CG ASP A 48 -1.589 -15.263 -17.732 1.00 2.53 C ATOM 39 OD1 ASP A 48 -1.994 -16.302 -17.234 1.00 3.17 O ATOM 40 OD2 ASP A 48 -0.498 -15.142 -18.263 1.00 2.82 O ATOM 0 H ASP A 48 -4.665 -14.122 -16.519 1.00 1.31 H new ATOM 0 HA ASP A 48 -1.819 -13.904 -15.613 1.00 1.41 H new ATOM 0 HB2 ASP A 48 -3.491 -14.296 -18.077 1.00 1.94 H new ATOM 0 HB3 ASP A 48 -2.108 -13.249 -18.322 1.00 1.94 H new ATOM 45 N GLN A 49 -2.390 -11.449 -15.029 1.00 0.84 N ATOM 46 CA GLN A 49 -2.324 -9.963 -14.906 1.00 0.63 C ATOM 47 C GLN A 49 -0.878 -9.484 -15.049 1.00 0.53 C ATOM 48 O GLN A 49 -0.554 -8.719 -15.939 1.00 0.58 O ATOM 49 CB GLN A 49 -2.853 -9.657 -13.505 1.00 0.60 C ATOM 50 CG GLN A 49 -4.373 -9.824 -13.483 1.00 0.72 C ATOM 51 CD GLN A 49 -4.723 -11.311 -13.405 1.00 1.74 C ATOM 52 OE1 GLN A 49 -5.468 -11.816 -14.222 1.00 2.55 O ATOM 53 NE2 GLN A 49 -4.214 -12.039 -12.448 1.00 2.39 N ATOM 0 H GLN A 49 -2.282 -11.960 -14.153 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.903 -9.459 -15.680 1.00 0.63 H new ATOM 0 HB2 GLN A 49 -2.393 -10.326 -12.777 1.00 0.60 H new ATOM 0 HB3 GLN A 49 -2.584 -8.640 -13.218 1.00 0.60 H new ATOM 0 HG2 GLN A 49 -4.795 -9.295 -12.628 1.00 0.72 H new ATOM 0 HG3 GLN A 49 -4.811 -9.383 -14.379 1.00 0.72 H new ATOM 0 HE21 GLN A 49 -3.589 -11.615 -11.762 1.00 2.39 H new ATOM 0 HE22 GLN A 49 -4.442 -13.031 -12.386 1.00 2.39 H new ATOM 62 N CYS A 50 -0.007 -9.931 -14.180 1.00 0.52 N ATOM 63 CA CYS A 50 1.423 -9.508 -14.258 1.00 0.50 C ATOM 64 C CYS A 50 2.233 -10.529 -15.063 1.00 0.55 C ATOM 65 O CYS A 50 3.277 -10.982 -14.633 1.00 0.77 O ATOM 66 CB CYS A 50 1.901 -9.465 -12.806 1.00 0.60 C ATOM 67 SG CYS A 50 3.490 -8.603 -12.720 1.00 0.99 S ATOM 0 H CYS A 50 -0.226 -10.573 -13.418 1.00 0.52 H new ATOM 0 HA CYS A 50 1.544 -8.546 -14.755 1.00 0.50 H new ATOM 0 HB2 CYS A 50 1.165 -8.956 -12.184 1.00 0.60 H new ATOM 0 HB3 CYS A 50 2.003 -10.477 -12.415 1.00 0.60 H new ATOM 72 N ALA A 51 1.755 -10.892 -16.225 1.00 0.52 N ATOM 73 CA ALA A 51 2.489 -11.885 -17.067 1.00 0.59 C ATOM 74 C ALA A 51 3.524 -11.176 -17.946 1.00 0.55 C ATOM 75 O ALA A 51 4.713 -11.395 -17.817 1.00 0.80 O ATOM 76 CB ALA A 51 1.413 -12.544 -17.930 1.00 0.79 C ATOM 0 H ALA A 51 0.886 -10.543 -16.629 1.00 0.52 H new ATOM 0 HA ALA A 51 3.032 -12.613 -16.465 1.00 0.59 H new ATOM 0 HB1 ALA A 51 1.873 -13.289 -18.579 1.00 0.79 H new ATOM 0 HB2 ALA A 51 0.677 -13.027 -17.288 1.00 0.79 H new ATOM 0 HB3 ALA A 51 0.921 -11.786 -18.539 1.00 0.79 H new ATOM 82 N SER A 52 3.076 -10.330 -18.839 1.00 0.56 N ATOM 83 CA SER A 52 4.027 -9.603 -19.733 1.00 0.72 C ATOM 84 C SER A 52 4.320 -8.207 -19.175 1.00 0.63 C ATOM 85 O SER A 52 4.616 -7.286 -19.912 1.00 0.74 O ATOM 86 CB SER A 52 3.307 -9.502 -21.077 1.00 0.98 C ATOM 87 OG SER A 52 3.088 -10.809 -21.591 1.00 1.70 O ATOM 0 H SER A 52 2.091 -10.111 -18.987 1.00 0.56 H new ATOM 0 HA SER A 52 4.985 -10.116 -19.820 1.00 0.72 H new ATOM 0 HB2 SER A 52 2.357 -8.982 -20.955 1.00 0.98 H new ATOM 0 HB3 SER A 52 3.902 -8.918 -21.779 1.00 0.98 H new ATOM 0 HG SER A 52 2.625 -10.748 -22.452 1.00 1.70 H new ATOM 93 N SER A 53 4.240 -8.046 -17.875 1.00 0.55 N ATOM 94 CA SER A 53 4.512 -6.710 -17.247 1.00 0.59 C ATOM 95 C SER A 53 3.668 -5.608 -17.914 1.00 0.50 C ATOM 96 O SER A 53 4.172 -4.861 -18.731 1.00 0.61 O ATOM 97 CB SER A 53 6.005 -6.454 -17.467 1.00 0.84 C ATOM 98 OG SER A 53 6.413 -5.346 -16.678 1.00 1.70 O ATOM 0 H SER A 53 3.997 -8.786 -17.217 1.00 0.55 H new ATOM 0 HA SER A 53 4.250 -6.702 -16.189 1.00 0.59 H new ATOM 0 HB2 SER A 53 6.581 -7.339 -17.197 1.00 0.84 H new ATOM 0 HB3 SER A 53 6.200 -6.256 -18.521 1.00 0.84 H new ATOM 0 HG SER A 53 7.369 -5.181 -16.816 1.00 1.70 H new ATOM 104 N PRO A 54 2.407 -5.535 -17.547 1.00 0.39 N ATOM 105 CA PRO A 54 1.513 -4.504 -18.133 1.00 0.44 C ATOM 106 C PRO A 54 1.858 -3.111 -17.588 1.00 0.46 C ATOM 107 O PRO A 54 1.507 -2.106 -18.179 1.00 0.55 O ATOM 108 CB PRO A 54 0.120 -4.933 -17.680 1.00 0.44 C ATOM 109 CG PRO A 54 0.345 -5.736 -16.440 1.00 0.38 C ATOM 110 CD PRO A 54 1.697 -6.384 -16.573 1.00 0.37 C ATOM 0 HA PRO A 54 1.602 -4.434 -19.217 1.00 0.44 H new ATOM 0 HB2 PRO A 54 -0.513 -4.069 -17.481 1.00 0.44 H new ATOM 0 HB3 PRO A 54 -0.380 -5.524 -18.447 1.00 0.44 H new ATOM 0 HG2 PRO A 54 0.308 -5.099 -15.556 1.00 0.38 H new ATOM 0 HG3 PRO A 54 -0.434 -6.490 -16.322 1.00 0.38 H new ATOM 0 HD2 PRO A 54 2.219 -6.417 -15.617 1.00 0.37 H new ATOM 0 HD3 PRO A 54 1.614 -7.412 -16.926 1.00 0.37 H new ATOM 118 N CYS A 55 2.536 -3.042 -16.468 1.00 0.42 N ATOM 119 CA CYS A 55 2.900 -1.712 -15.884 1.00 0.48 C ATOM 120 C CYS A 55 3.766 -0.921 -16.870 1.00 0.48 C ATOM 121 O CYS A 55 4.734 -1.430 -17.403 1.00 0.77 O ATOM 122 CB CYS A 55 3.694 -2.025 -14.612 1.00 0.56 C ATOM 123 SG CYS A 55 2.668 -2.980 -13.463 1.00 0.75 S ATOM 0 H CYS A 55 2.853 -3.850 -15.932 1.00 0.42 H new ATOM 0 HA CYS A 55 2.018 -1.107 -15.671 1.00 0.48 H new ATOM 0 HB2 CYS A 55 4.593 -2.587 -14.863 1.00 0.56 H new ATOM 0 HB3 CYS A 55 4.019 -1.099 -14.139 1.00 0.56 H new ATOM 128 N GLN A 56 3.423 0.319 -17.116 1.00 0.32 N ATOM 129 CA GLN A 56 4.221 1.149 -18.069 1.00 0.40 C ATOM 130 C GLN A 56 5.035 2.203 -17.311 1.00 0.35 C ATOM 131 O GLN A 56 5.207 2.124 -16.109 1.00 0.39 O ATOM 132 CB GLN A 56 3.184 1.820 -18.970 1.00 0.62 C ATOM 133 CG GLN A 56 3.734 1.929 -20.394 1.00 0.91 C ATOM 134 CD GLN A 56 3.233 0.748 -21.229 1.00 1.33 C ATOM 135 OE1 GLN A 56 4.015 -0.058 -21.691 1.00 2.12 O ATOM 136 NE2 GLN A 56 1.952 0.612 -21.441 1.00 1.43 N ATOM 0 H GLN A 56 2.623 0.793 -16.697 1.00 0.32 H new ATOM 0 HA GLN A 56 4.934 0.551 -18.637 1.00 0.40 H new ATOM 0 HB2 GLN A 56 2.259 1.243 -18.970 1.00 0.62 H new ATOM 0 HB3 GLN A 56 2.941 2.811 -18.586 1.00 0.62 H new ATOM 0 HG2 GLN A 56 3.416 2.868 -20.847 1.00 0.91 H new ATOM 0 HG3 GLN A 56 4.824 1.937 -20.374 1.00 0.91 H new ATOM 0 HE21 GLN A 56 1.296 1.290 -21.052 1.00 1.43 H new ATOM 0 HE22 GLN A 56 1.607 -0.172 -21.995 1.00 1.43 H new ATOM 145 N ASN A 57 5.536 3.194 -18.011 1.00 0.38 N ATOM 146 CA ASN A 57 6.345 4.273 -17.354 1.00 0.42 C ATOM 147 C ASN A 57 7.494 3.676 -16.530 1.00 0.44 C ATOM 148 O ASN A 57 7.966 4.279 -15.585 1.00 0.59 O ATOM 149 CB ASN A 57 5.365 5.026 -16.449 1.00 0.56 C ATOM 150 CG ASN A 57 4.549 6.013 -17.288 1.00 0.73 C ATOM 151 OD1 ASN A 57 4.980 6.434 -18.343 1.00 1.52 O ATOM 152 ND2 ASN A 57 3.379 6.402 -16.861 1.00 0.72 N ATOM 0 H ASN A 57 5.418 3.303 -19.018 1.00 0.38 H new ATOM 0 HA ASN A 57 6.805 4.932 -18.091 1.00 0.42 H new ATOM 0 HB2 ASN A 57 4.700 4.321 -15.949 1.00 0.56 H new ATOM 0 HB3 ASN A 57 5.910 5.559 -15.669 1.00 0.56 H new ATOM 0 HD21 ASN A 57 2.827 7.059 -17.413 1.00 0.72 H new ATOM 0 HD22 ASN A 57 3.016 6.049 -15.975 1.00 0.72 H new ATOM 159 N GLY A 58 7.946 2.500 -16.887 1.00 0.43 N ATOM 160 CA GLY A 58 9.066 1.863 -16.135 1.00 0.55 C ATOM 161 C GLY A 58 8.639 1.609 -14.688 1.00 0.52 C ATOM 162 O GLY A 58 9.398 1.826 -13.762 1.00 0.66 O ATOM 0 H GLY A 58 7.585 1.954 -17.669 1.00 0.43 H new ATOM 0 HA2 GLY A 58 9.348 0.924 -16.611 1.00 0.55 H new ATOM 0 HA3 GLY A 58 9.944 2.508 -16.157 1.00 0.55 H new ATOM 166 N GLY A 59 7.430 1.151 -14.491 1.00 0.46 N ATOM 167 CA GLY A 59 6.944 0.879 -13.107 1.00 0.58 C ATOM 168 C GLY A 59 7.149 -0.600 -12.774 1.00 0.55 C ATOM 169 O GLY A 59 7.334 -1.421 -13.653 1.00 0.57 O ATOM 0 H GLY A 59 6.757 0.953 -15.232 1.00 0.46 H new ATOM 0 HA2 GLY A 59 7.483 1.501 -12.392 1.00 0.58 H new ATOM 0 HA3 GLY A 59 5.889 1.138 -13.024 1.00 0.58 H new ATOM 173 N SER A 60 7.117 -0.942 -11.512 1.00 0.58 N ATOM 174 CA SER A 60 7.308 -2.370 -11.113 1.00 0.59 C ATOM 175 C SER A 60 5.957 -3.088 -11.071 1.00 0.52 C ATOM 176 O SER A 60 4.969 -2.544 -10.614 1.00 0.52 O ATOM 177 CB SER A 60 7.931 -2.313 -9.718 1.00 0.69 C ATOM 178 OG SER A 60 8.854 -3.383 -9.573 1.00 1.12 O ATOM 0 H SER A 60 6.967 -0.294 -10.739 1.00 0.58 H new ATOM 0 HA SER A 60 7.937 -2.916 -11.815 1.00 0.59 H new ATOM 0 HB2 SER A 60 8.437 -1.359 -9.572 1.00 0.69 H new ATOM 0 HB3 SER A 60 7.154 -2.382 -8.957 1.00 0.69 H new ATOM 0 HG SER A 60 9.257 -3.349 -8.680 1.00 1.12 H new ATOM 184 N CYS A 61 5.909 -4.304 -11.552 1.00 0.50 N ATOM 185 CA CYS A 61 4.624 -5.066 -11.551 1.00 0.45 C ATOM 186 C CYS A 61 4.597 -6.067 -10.392 1.00 0.43 C ATOM 187 O CYS A 61 5.493 -6.875 -10.238 1.00 0.50 O ATOM 188 CB CYS A 61 4.601 -5.797 -12.894 1.00 0.51 C ATOM 189 SG CYS A 61 3.027 -6.671 -13.084 1.00 0.61 S ATOM 0 H CYS A 61 6.706 -4.803 -11.946 1.00 0.50 H new ATOM 0 HA CYS A 61 3.758 -4.416 -11.423 1.00 0.45 H new ATOM 0 HB2 CYS A 61 4.734 -5.085 -13.709 1.00 0.51 H new ATOM 0 HB3 CYS A 61 5.429 -6.503 -12.949 1.00 0.51 H new ATOM 194 N LYS A 62 3.570 -6.017 -9.582 1.00 0.39 N ATOM 195 CA LYS A 62 3.467 -6.964 -8.432 1.00 0.39 C ATOM 196 C LYS A 62 2.092 -7.638 -8.428 1.00 0.38 C ATOM 197 O LYS A 62 1.072 -6.982 -8.512 1.00 0.42 O ATOM 198 CB LYS A 62 3.645 -6.094 -7.186 1.00 0.41 C ATOM 199 CG LYS A 62 5.099 -6.160 -6.717 1.00 0.63 C ATOM 200 CD LYS A 62 5.149 -6.076 -5.190 1.00 1.21 C ATOM 201 CE LYS A 62 6.594 -5.853 -4.737 1.00 1.60 C ATOM 202 NZ LYS A 62 6.483 -5.297 -3.360 1.00 2.39 N ATOM 0 H LYS A 62 2.796 -5.358 -9.669 1.00 0.39 H new ATOM 0 HA LYS A 62 4.210 -7.760 -8.481 1.00 0.39 H new ATOM 0 HB2 LYS A 62 3.371 -5.063 -7.408 1.00 0.41 H new ATOM 0 HB3 LYS A 62 2.981 -6.437 -6.393 1.00 0.41 H new ATOM 0 HG2 LYS A 62 5.559 -7.088 -7.056 1.00 0.63 H new ATOM 0 HG3 LYS A 62 5.671 -5.342 -7.155 1.00 0.63 H new ATOM 0 HD2 LYS A 62 4.517 -5.260 -4.839 1.00 1.21 H new ATOM 0 HD3 LYS A 62 4.757 -6.994 -4.752 1.00 1.21 H new ATOM 0 HE2 LYS A 62 7.158 -6.786 -4.742 1.00 1.60 H new ATOM 0 HE3 LYS A 62 7.114 -5.163 -5.401 1.00 1.60 H new ATOM 0 HZ1 LYS A 62 7.434 -5.117 -2.980 1.00 2.39 H new ATOM 0 HZ2 LYS A 62 5.947 -4.406 -3.387 1.00 2.39 H new ATOM 0 HZ3 LYS A 62 5.990 -5.979 -2.749 1.00 2.39 H new ATOM 216 N ASP A 63 2.062 -8.943 -8.329 1.00 0.44 N ATOM 217 CA ASP A 63 0.753 -9.667 -8.319 1.00 0.47 C ATOM 218 C ASP A 63 0.087 -9.537 -6.945 1.00 0.47 C ATOM 219 O ASP A 63 0.645 -9.931 -5.938 1.00 0.54 O ATOM 220 CB ASP A 63 1.096 -11.130 -8.626 1.00 0.52 C ATOM 221 CG ASP A 63 2.055 -11.680 -7.565 1.00 0.55 C ATOM 222 OD1 ASP A 63 3.212 -11.292 -7.581 1.00 1.13 O ATOM 223 OD2 ASP A 63 1.615 -12.479 -6.754 1.00 1.23 O ATOM 0 H ASP A 63 2.887 -9.539 -8.255 1.00 0.44 H new ATOM 0 HA ASP A 63 0.052 -9.260 -9.048 1.00 0.47 H new ATOM 0 HB2 ASP A 63 0.185 -11.728 -8.649 1.00 0.52 H new ATOM 0 HB3 ASP A 63 1.552 -11.205 -9.613 1.00 0.52 H new ATOM 228 N GLN A 64 -1.100 -8.986 -6.900 1.00 0.48 N ATOM 229 CA GLN A 64 -1.809 -8.826 -5.596 1.00 0.53 C ATOM 230 C GLN A 64 -3.119 -9.618 -5.609 1.00 0.58 C ATOM 231 O GLN A 64 -4.168 -9.102 -5.278 1.00 1.14 O ATOM 232 CB GLN A 64 -2.087 -7.327 -5.478 1.00 0.57 C ATOM 233 CG GLN A 64 -0.823 -6.609 -5.002 1.00 0.60 C ATOM 234 CD GLN A 64 -0.620 -6.866 -3.508 1.00 0.85 C ATOM 235 OE1 GLN A 64 0.317 -7.533 -3.117 1.00 1.31 O ATOM 236 NE2 GLN A 64 -1.466 -6.363 -2.651 1.00 1.57 N ATOM 0 H GLN A 64 -1.609 -8.639 -7.713 1.00 0.48 H new ATOM 0 HA GLN A 64 -1.222 -9.197 -4.756 1.00 0.53 H new ATOM 0 HB2 GLN A 64 -2.403 -6.928 -6.442 1.00 0.57 H new ATOM 0 HB3 GLN A 64 -2.903 -7.152 -4.777 1.00 0.57 H new ATOM 0 HG2 GLN A 64 0.042 -6.963 -5.563 1.00 0.60 H new ATOM 0 HG3 GLN A 64 -0.908 -5.539 -5.189 1.00 0.60 H new ATOM 0 HE21 GLN A 64 -2.253 -5.803 -2.980 1.00 1.57 H new ATOM 0 HE22 GLN A 64 -1.341 -6.530 -1.653 1.00 1.57 H new ATOM 245 N LEU A 65 -3.061 -10.873 -5.989 1.00 0.74 N ATOM 246 CA LEU A 65 -4.294 -11.732 -6.036 1.00 0.83 C ATOM 247 C LEU A 65 -5.308 -11.162 -7.034 1.00 0.81 C ATOM 248 O LEU A 65 -5.722 -10.025 -6.936 1.00 1.62 O ATOM 249 CB LEU A 65 -4.874 -11.731 -4.615 1.00 1.00 C ATOM 250 CG LEU A 65 -5.695 -13.003 -4.399 1.00 1.40 C ATOM 251 CD1 LEU A 65 -5.785 -13.305 -2.902 1.00 2.13 C ATOM 252 CD2 LEU A 65 -7.103 -12.801 -4.963 1.00 2.19 C ATOM 0 H LEU A 65 -2.203 -11.346 -6.272 1.00 0.74 H new ATOM 0 HA LEU A 65 -4.059 -12.744 -6.364 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -4.069 -11.676 -3.882 1.00 1.00 H new ATOM 0 HB3 LEU A 65 -5.500 -10.851 -4.467 1.00 1.00 H new ATOM 0 HG LEU A 65 -5.214 -13.837 -4.909 1.00 1.40 H new ATOM 0 HD11 LEU A 65 -6.370 -14.212 -2.748 1.00 2.13 H new ATOM 0 HD12 LEU A 65 -4.782 -13.447 -2.499 1.00 2.13 H new ATOM 0 HD13 LEU A 65 -6.267 -12.471 -2.391 1.00 2.13 H new ATOM 0 HD21 LEU A 65 -7.690 -13.707 -4.810 1.00 2.19 H new ATOM 0 HD22 LEU A 65 -7.583 -11.967 -4.452 1.00 2.19 H new ATOM 0 HD23 LEU A 65 -7.040 -12.585 -6.030 1.00 2.19 H new ATOM 264 N GLN A 66 -5.715 -11.958 -7.997 1.00 0.86 N ATOM 265 CA GLN A 66 -6.710 -11.496 -9.027 1.00 0.94 C ATOM 266 C GLN A 66 -6.137 -10.331 -9.848 1.00 0.74 C ATOM 267 O GLN A 66 -5.705 -10.513 -10.970 1.00 1.10 O ATOM 268 CB GLN A 66 -7.968 -11.056 -8.252 1.00 1.27 C ATOM 269 CG GLN A 66 -9.153 -11.945 -8.637 1.00 1.78 C ATOM 270 CD GLN A 66 -10.436 -11.378 -8.026 1.00 2.27 C ATOM 271 OE1 GLN A 66 -10.881 -10.311 -8.399 1.00 3.00 O ATOM 272 NE2 GLN A 66 -11.055 -12.052 -7.096 1.00 2.65 N ATOM 0 H GLN A 66 -5.397 -12.920 -8.116 1.00 0.86 H new ATOM 0 HA GLN A 66 -6.946 -12.293 -9.733 1.00 0.94 H new ATOM 0 HB2 GLN A 66 -7.786 -11.121 -7.179 1.00 1.27 H new ATOM 0 HB3 GLN A 66 -8.197 -10.014 -8.474 1.00 1.27 H new ATOM 0 HG2 GLN A 66 -9.246 -11.996 -9.722 1.00 1.78 H new ATOM 0 HG3 GLN A 66 -8.988 -12.963 -8.283 1.00 1.78 H new ATOM 0 HE21 GLN A 66 -10.682 -12.948 -6.782 1.00 2.65 H new ATOM 0 HE22 GLN A 66 -11.912 -11.683 -6.683 1.00 2.65 H new ATOM 281 N SER A 67 -6.135 -9.142 -9.300 1.00 0.70 N ATOM 282 CA SER A 67 -5.595 -7.967 -10.050 1.00 0.60 C ATOM 283 C SER A 67 -4.097 -7.804 -9.780 1.00 0.49 C ATOM 284 O SER A 67 -3.451 -8.693 -9.259 1.00 0.51 O ATOM 285 CB SER A 67 -6.369 -6.765 -9.511 1.00 0.85 C ATOM 286 OG SER A 67 -5.946 -6.492 -8.182 1.00 1.69 O ATOM 0 H SER A 67 -6.484 -8.934 -8.365 1.00 0.70 H new ATOM 0 HA SER A 67 -5.711 -8.079 -11.128 1.00 0.60 H new ATOM 0 HB2 SER A 67 -6.199 -5.895 -10.145 1.00 0.85 H new ATOM 0 HB3 SER A 67 -7.440 -6.969 -9.530 1.00 0.85 H new ATOM 0 HG SER A 67 -6.439 -5.720 -7.834 1.00 1.69 H new ATOM 292 N TYR A 68 -3.544 -6.673 -10.136 1.00 0.50 N ATOM 293 CA TYR A 68 -2.085 -6.438 -9.907 1.00 0.41 C ATOM 294 C TYR A 68 -1.846 -5.002 -9.427 1.00 0.45 C ATOM 295 O TYR A 68 -2.768 -4.216 -9.313 1.00 0.54 O ATOM 296 CB TYR A 68 -1.414 -6.670 -11.268 1.00 0.37 C ATOM 297 CG TYR A 68 -2.013 -5.748 -12.310 1.00 0.45 C ATOM 298 CD1 TYR A 68 -3.240 -6.067 -12.903 1.00 1.31 C ATOM 299 CD2 TYR A 68 -1.340 -4.576 -12.680 1.00 1.31 C ATOM 300 CE1 TYR A 68 -3.795 -5.215 -13.867 1.00 1.35 C ATOM 301 CE2 TYR A 68 -1.895 -3.725 -13.641 1.00 1.35 C ATOM 302 CZ TYR A 68 -3.123 -4.045 -14.235 1.00 0.66 C ATOM 303 OH TYR A 68 -3.670 -3.205 -15.184 1.00 0.78 O ATOM 0 H TYR A 68 -4.041 -5.899 -10.577 1.00 0.50 H new ATOM 0 HA TYR A 68 -1.682 -7.101 -9.141 1.00 0.41 H new ATOM 0 HB2 TYR A 68 -0.342 -6.492 -11.188 1.00 0.37 H new ATOM 0 HB3 TYR A 68 -1.543 -7.708 -11.573 1.00 0.37 H new ATOM 0 HD1 TYR A 68 -3.759 -6.970 -12.617 1.00 1.31 H new ATOM 0 HD2 TYR A 68 -0.393 -4.330 -12.223 1.00 1.31 H new ATOM 0 HE1 TYR A 68 -4.741 -5.462 -14.326 1.00 1.35 H new ATOM 0 HE2 TYR A 68 -1.377 -2.821 -13.925 1.00 1.35 H new ATOM 0 HH TYR A 68 -3.045 -3.106 -15.932 1.00 0.78 H new ATOM 313 N ILE A 69 -0.614 -4.660 -9.151 1.00 0.42 N ATOM 314 CA ILE A 69 -0.302 -3.277 -8.683 1.00 0.48 C ATOM 315 C ILE A 69 0.975 -2.770 -9.364 1.00 0.45 C ATOM 316 O ILE A 69 2.031 -3.360 -9.234 1.00 0.43 O ATOM 317 CB ILE A 69 -0.108 -3.403 -7.165 1.00 0.53 C ATOM 318 CG1 ILE A 69 0.167 -2.017 -6.575 1.00 0.60 C ATOM 319 CG2 ILE A 69 1.067 -4.340 -6.853 1.00 0.47 C ATOM 320 CD1 ILE A 69 0.034 -2.076 -5.051 1.00 0.69 C ATOM 0 H ILE A 69 0.191 -5.281 -9.230 1.00 0.42 H new ATOM 0 HA ILE A 69 -1.090 -2.565 -8.926 1.00 0.48 H new ATOM 0 HB ILE A 69 -1.013 -3.819 -6.723 1.00 0.53 H new ATOM 0 HG12 ILE A 69 1.168 -1.685 -6.851 1.00 0.60 H new ATOM 0 HG13 ILE A 69 -0.535 -1.290 -6.984 1.00 0.60 H new ATOM 0 HG21 ILE A 69 1.192 -4.419 -5.773 1.00 0.47 H new ATOM 0 HG22 ILE A 69 0.865 -5.327 -7.268 1.00 0.47 H new ATOM 0 HG23 ILE A 69 1.979 -3.940 -7.296 1.00 0.47 H new ATOM 0 HD11 ILE A 69 0.230 -1.090 -4.630 1.00 0.69 H new ATOM 0 HD12 ILE A 69 -0.976 -2.390 -4.786 1.00 0.69 H new ATOM 0 HD13 ILE A 69 0.753 -2.790 -4.650 1.00 0.69 H new ATOM 332 N CYS A 70 0.881 -1.685 -10.088 1.00 0.47 N ATOM 333 CA CYS A 70 2.083 -1.137 -10.783 1.00 0.46 C ATOM 334 C CYS A 70 2.748 -0.058 -9.925 1.00 0.51 C ATOM 335 O CYS A 70 2.089 0.813 -9.387 1.00 0.59 O ATOM 336 CB CYS A 70 1.553 -0.528 -12.082 1.00 0.48 C ATOM 337 SG CYS A 70 1.016 -1.847 -13.200 1.00 0.51 S ATOM 0 H CYS A 70 0.021 -1.154 -10.228 1.00 0.47 H new ATOM 0 HA CYS A 70 2.833 -1.906 -10.968 1.00 0.46 H new ATOM 0 HB2 CYS A 70 0.720 0.142 -11.868 1.00 0.48 H new ATOM 0 HB3 CYS A 70 2.330 0.071 -12.557 1.00 0.48 H new ATOM 342 N PHE A 71 4.049 -0.106 -9.802 1.00 0.53 N ATOM 343 CA PHE A 71 4.770 0.917 -8.990 1.00 0.63 C ATOM 344 C PHE A 71 5.352 1.991 -9.911 1.00 0.69 C ATOM 345 O PHE A 71 6.445 1.852 -10.427 1.00 0.76 O ATOM 346 CB PHE A 71 5.888 0.151 -8.282 1.00 0.69 C ATOM 347 CG PHE A 71 5.324 -0.563 -7.077 1.00 0.63 C ATOM 348 CD1 PHE A 71 5.200 0.113 -5.857 1.00 1.21 C ATOM 349 CD2 PHE A 71 4.926 -1.902 -7.179 1.00 1.48 C ATOM 350 CE1 PHE A 71 4.676 -0.550 -4.740 1.00 1.21 C ATOM 351 CE2 PHE A 71 4.402 -2.563 -6.062 1.00 1.46 C ATOM 352 CZ PHE A 71 4.279 -1.888 -4.842 1.00 0.58 C ATOM 0 H PHE A 71 4.645 -0.813 -10.231 1.00 0.53 H new ATOM 0 HA PHE A 71 4.116 1.421 -8.279 1.00 0.63 H new ATOM 0 HB2 PHE A 71 6.340 -0.568 -8.965 1.00 0.69 H new ATOM 0 HB3 PHE A 71 6.676 0.838 -7.975 1.00 0.69 H new ATOM 0 HD1 PHE A 71 5.508 1.145 -5.777 1.00 1.21 H new ATOM 0 HD2 PHE A 71 5.023 -2.424 -8.119 1.00 1.48 H new ATOM 0 HE1 PHE A 71 4.578 -0.028 -3.799 1.00 1.21 H new ATOM 0 HE2 PHE A 71 4.092 -3.595 -6.142 1.00 1.46 H new ATOM 0 HZ PHE A 71 3.878 -2.400 -3.980 1.00 0.58 H new ATOM 362 N CYS A 72 4.621 3.054 -10.127 1.00 0.72 N ATOM 363 CA CYS A 72 5.114 4.141 -11.024 1.00 0.79 C ATOM 364 C CYS A 72 5.328 5.433 -10.230 1.00 0.53 C ATOM 365 O CYS A 72 4.858 5.572 -9.118 1.00 0.45 O ATOM 366 CB CYS A 72 4.001 4.328 -12.059 1.00 0.97 C ATOM 367 SG CYS A 72 3.822 2.814 -13.034 1.00 1.44 S ATOM 0 H CYS A 72 3.700 3.216 -9.719 1.00 0.72 H new ATOM 0 HA CYS A 72 6.070 3.893 -11.486 1.00 0.79 H new ATOM 0 HB2 CYS A 72 3.062 4.565 -11.560 1.00 0.97 H new ATOM 0 HB3 CYS A 72 4.235 5.168 -12.712 1.00 0.97 H new ATOM 372 N LEU A 73 6.030 6.381 -10.802 1.00 0.51 N ATOM 373 CA LEU A 73 6.275 7.677 -10.091 1.00 0.40 C ATOM 374 C LEU A 73 4.933 8.338 -9.730 1.00 0.30 C ATOM 375 O LEU A 73 3.916 8.015 -10.315 1.00 0.36 O ATOM 376 CB LEU A 73 7.041 8.556 -11.088 1.00 0.50 C ATOM 377 CG LEU A 73 8.540 8.239 -11.043 1.00 0.84 C ATOM 378 CD1 LEU A 73 8.784 6.785 -11.454 1.00 0.98 C ATOM 379 CD2 LEU A 73 9.280 9.167 -12.008 1.00 1.94 C ATOM 0 H LEU A 73 6.445 6.314 -11.731 1.00 0.51 H new ATOM 0 HA LEU A 73 6.833 7.534 -9.165 1.00 0.40 H new ATOM 0 HB2 LEU A 73 6.659 8.391 -12.095 1.00 0.50 H new ATOM 0 HB3 LEU A 73 6.879 9.608 -10.854 1.00 0.50 H new ATOM 0 HG LEU A 73 8.906 8.388 -10.027 1.00 0.84 H new ATOM 0 HD11 LEU A 73 9.852 6.571 -11.418 1.00 0.98 H new ATOM 0 HD12 LEU A 73 8.258 6.120 -10.769 1.00 0.98 H new ATOM 0 HD13 LEU A 73 8.416 6.627 -12.468 1.00 0.98 H new ATOM 0 HD21 LEU A 73 10.347 8.945 -11.980 1.00 1.94 H new ATOM 0 HD22 LEU A 73 8.904 9.014 -13.020 1.00 1.94 H new ATOM 0 HD23 LEU A 73 9.117 10.204 -11.713 1.00 1.94 H new ATOM 391 N PRO A 74 4.963 9.250 -8.784 1.00 0.50 N ATOM 392 CA PRO A 74 3.714 9.940 -8.370 1.00 0.72 C ATOM 393 C PRO A 74 3.201 10.872 -9.480 1.00 0.74 C ATOM 394 O PRO A 74 2.105 11.394 -9.392 1.00 0.95 O ATOM 395 CB PRO A 74 4.134 10.737 -7.138 1.00 0.96 C ATOM 396 CG PRO A 74 5.607 10.936 -7.292 1.00 0.93 C ATOM 397 CD PRO A 74 6.129 9.727 -8.020 1.00 0.70 C ATOM 0 HA PRO A 74 2.897 9.247 -8.168 1.00 0.72 H new ATOM 0 HB2 PRO A 74 3.610 11.691 -7.087 1.00 0.96 H new ATOM 0 HB3 PRO A 74 3.902 10.197 -6.220 1.00 0.96 H new ATOM 0 HG2 PRO A 74 5.819 11.847 -7.852 1.00 0.93 H new ATOM 0 HG3 PRO A 74 6.088 11.041 -6.319 1.00 0.93 H new ATOM 0 HD2 PRO A 74 6.961 9.983 -8.677 1.00 0.70 H new ATOM 0 HD3 PRO A 74 6.492 8.968 -7.327 1.00 0.70 H new ATOM 405 N ALA A 75 3.978 11.090 -10.518 1.00 0.59 N ATOM 406 CA ALA A 75 3.524 11.990 -11.618 1.00 0.68 C ATOM 407 C ALA A 75 2.815 11.204 -12.733 1.00 0.63 C ATOM 408 O ALA A 75 2.428 11.775 -13.736 1.00 0.70 O ATOM 409 CB ALA A 75 4.804 12.634 -12.151 1.00 0.76 C ATOM 0 H ALA A 75 4.904 10.682 -10.646 1.00 0.59 H new ATOM 0 HA ALA A 75 2.803 12.725 -11.261 1.00 0.68 H new ATOM 0 HB1 ALA A 75 4.557 13.314 -12.967 1.00 0.76 H new ATOM 0 HB2 ALA A 75 5.292 13.190 -11.351 1.00 0.76 H new ATOM 0 HB3 ALA A 75 5.477 11.858 -12.516 1.00 0.76 H new ATOM 415 N PHE A 76 2.635 9.911 -12.575 1.00 0.53 N ATOM 416 CA PHE A 76 1.944 9.122 -13.645 1.00 0.50 C ATOM 417 C PHE A 76 0.516 8.779 -13.218 1.00 0.53 C ATOM 418 O PHE A 76 0.154 8.905 -12.064 1.00 0.64 O ATOM 419 CB PHE A 76 2.766 7.839 -13.818 1.00 0.42 C ATOM 420 CG PHE A 76 4.112 8.148 -14.442 1.00 0.44 C ATOM 421 CD1 PHE A 76 4.220 9.029 -15.530 1.00 1.36 C ATOM 422 CD2 PHE A 76 5.258 7.543 -13.922 1.00 1.22 C ATOM 423 CE1 PHE A 76 5.477 9.303 -16.084 1.00 1.42 C ATOM 424 CE2 PHE A 76 6.512 7.814 -14.478 1.00 1.26 C ATOM 425 CZ PHE A 76 6.623 8.694 -15.556 1.00 0.70 C ATOM 0 H PHE A 76 2.933 9.374 -11.760 1.00 0.53 H new ATOM 0 HA PHE A 76 1.877 9.686 -14.575 1.00 0.50 H new ATOM 0 HB2 PHE A 76 2.909 7.359 -12.850 1.00 0.42 H new ATOM 0 HB3 PHE A 76 2.221 7.134 -14.446 1.00 0.42 H new ATOM 0 HD1 PHE A 76 3.335 9.495 -15.939 1.00 1.36 H new ATOM 0 HD2 PHE A 76 5.175 6.863 -13.087 1.00 1.22 H new ATOM 0 HE1 PHE A 76 5.563 9.984 -16.918 1.00 1.42 H new ATOM 0 HE2 PHE A 76 7.395 7.342 -14.073 1.00 1.26 H new ATOM 0 HZ PHE A 76 7.592 8.905 -15.983 1.00 0.70 H new ATOM 435 N GLU A 77 -0.293 8.341 -14.148 1.00 0.50 N ATOM 436 CA GLU A 77 -1.702 7.978 -13.818 1.00 0.55 C ATOM 437 C GLU A 77 -2.188 6.870 -14.757 1.00 0.48 C ATOM 438 O GLU A 77 -1.556 6.567 -15.753 1.00 0.43 O ATOM 439 CB GLU A 77 -2.509 9.264 -14.033 1.00 0.68 C ATOM 440 CG GLU A 77 -3.441 9.496 -12.840 1.00 0.80 C ATOM 441 CD GLU A 77 -4.628 10.355 -13.278 1.00 1.44 C ATOM 442 OE1 GLU A 77 -5.128 10.129 -14.368 1.00 2.18 O ATOM 443 OE2 GLU A 77 -5.019 11.223 -12.515 1.00 2.10 O ATOM 0 H GLU A 77 -0.036 8.219 -15.127 1.00 0.50 H new ATOM 0 HA GLU A 77 -1.807 7.603 -12.800 1.00 0.55 H new ATOM 0 HB2 GLU A 77 -1.835 10.112 -14.150 1.00 0.68 H new ATOM 0 HB3 GLU A 77 -3.091 9.190 -14.952 1.00 0.68 H new ATOM 0 HG2 GLU A 77 -3.794 8.541 -12.450 1.00 0.80 H new ATOM 0 HG3 GLU A 77 -2.900 9.990 -12.033 1.00 0.80 H new ATOM 450 N GLY A 78 -3.306 6.266 -14.443 1.00 0.53 N ATOM 451 CA GLY A 78 -3.843 5.174 -15.308 1.00 0.49 C ATOM 452 C GLY A 78 -3.601 3.823 -14.632 1.00 0.51 C ATOM 453 O GLY A 78 -2.673 3.664 -13.860 1.00 0.54 O ATOM 0 H GLY A 78 -3.871 6.483 -13.622 1.00 0.53 H new ATOM 0 HA2 GLY A 78 -4.909 5.322 -15.479 1.00 0.49 H new ATOM 0 HA3 GLY A 78 -3.358 5.197 -16.284 1.00 0.49 H new ATOM 457 N ARG A 79 -4.430 2.850 -14.914 1.00 0.54 N ATOM 458 CA ARG A 79 -4.253 1.502 -14.288 1.00 0.61 C ATOM 459 C ARG A 79 -2.899 0.909 -14.684 1.00 0.54 C ATOM 460 O ARG A 79 -2.243 0.257 -13.894 1.00 0.55 O ATOM 461 CB ARG A 79 -5.394 0.645 -14.842 1.00 0.69 C ATOM 462 CG ARG A 79 -5.357 -0.738 -14.190 1.00 0.73 C ATOM 463 CD ARG A 79 -6.277 -0.754 -12.968 1.00 1.09 C ATOM 464 NE ARG A 79 -6.917 -2.104 -12.984 1.00 1.84 N ATOM 465 CZ ARG A 79 -8.095 -2.310 -12.430 1.00 2.55 C ATOM 466 NH1 ARG A 79 -8.656 -1.408 -11.659 1.00 2.85 N ATOM 467 NH2 ARG A 79 -8.711 -3.441 -12.642 1.00 3.49 N ATOM 0 H ARG A 79 -5.223 2.930 -15.551 1.00 0.54 H new ATOM 0 HA ARG A 79 -4.275 1.551 -13.199 1.00 0.61 H new ATOM 0 HB2 ARG A 79 -6.352 1.126 -14.646 1.00 0.69 H new ATOM 0 HB3 ARG A 79 -5.300 0.551 -15.924 1.00 0.69 H new ATOM 0 HG2 ARG A 79 -5.673 -1.497 -14.906 1.00 0.73 H new ATOM 0 HG3 ARG A 79 -4.337 -0.984 -13.893 1.00 0.73 H new ATOM 0 HD2 ARG A 79 -5.714 -0.595 -12.048 1.00 1.09 H new ATOM 0 HD3 ARG A 79 -7.024 0.038 -13.026 1.00 1.09 H new ATOM 0 HE ARG A 79 -6.433 -2.882 -13.433 1.00 1.84 H new ATOM 0 HH11 ARG A 79 -8.179 -0.525 -11.477 1.00 2.85 H new ATOM 0 HH12 ARG A 79 -9.569 -1.590 -11.241 1.00 2.85 H new ATOM 0 HH21 ARG A 79 -8.280 -4.154 -13.231 1.00 3.49 H new ATOM 0 HH22 ARG A 79 -9.623 -3.612 -12.219 1.00 3.49 H new ATOM 481 N ASN A 80 -2.479 1.132 -15.904 1.00 0.49 N ATOM 482 CA ASN A 80 -1.167 0.585 -16.362 1.00 0.46 C ATOM 483 C ASN A 80 -0.151 1.719 -16.525 1.00 0.40 C ATOM 484 O ASN A 80 0.747 1.648 -17.342 1.00 0.40 O ATOM 485 CB ASN A 80 -1.460 -0.068 -17.713 1.00 0.49 C ATOM 486 CG ASN A 80 -2.224 -1.376 -17.492 1.00 0.55 C ATOM 487 OD1 ASN A 80 -1.751 -2.259 -16.656 1.00 1.19 O flip ATOM 488 ND2 ASN A 80 -3.259 -1.596 -18.088 1.00 0.96 N flip ATOM 0 H ASN A 80 -2.990 1.671 -16.603 1.00 0.49 H new ATOM 0 HA ASN A 80 -0.743 -0.123 -15.650 1.00 0.46 H new ATOM 0 HB2 ASN A 80 -2.046 0.607 -18.336 1.00 0.49 H new ATOM 0 HB3 ASN A 80 -0.529 -0.264 -18.244 1.00 0.49 H new ATOM 0 HD21 ASN A 80 -3.628 -0.905 -18.741 1.00 0.96 H new ATOM 0 HD22 ASN A 80 -3.759 -2.472 -17.935 1.00 0.96 H new ATOM 495 N CYS A 81 -0.291 2.769 -15.750 1.00 0.39 N ATOM 496 CA CYS A 81 0.657 3.928 -15.843 1.00 0.37 C ATOM 497 C CYS A 81 0.743 4.444 -17.285 1.00 0.37 C ATOM 498 O CYS A 81 1.816 4.579 -17.842 1.00 0.44 O ATOM 499 CB CYS A 81 2.015 3.388 -15.384 1.00 0.39 C ATOM 500 SG CYS A 81 1.902 2.852 -13.660 1.00 0.40 S ATOM 0 H CYS A 81 -1.027 2.874 -15.051 1.00 0.39 H new ATOM 0 HA CYS A 81 0.327 4.766 -15.229 1.00 0.37 H new ATOM 0 HB2 CYS A 81 2.318 2.553 -16.016 1.00 0.39 H new ATOM 0 HB3 CYS A 81 2.778 4.159 -15.487 1.00 0.39 H new ATOM 505 N GLU A 82 -0.382 4.731 -17.888 1.00 0.38 N ATOM 506 CA GLU A 82 -0.375 5.238 -19.295 1.00 0.41 C ATOM 507 C GLU A 82 -0.676 6.742 -19.330 1.00 0.45 C ATOM 508 O GLU A 82 -1.092 7.270 -20.346 1.00 0.57 O ATOM 509 CB GLU A 82 -1.472 4.445 -20.017 1.00 0.42 C ATOM 510 CG GLU A 82 -2.824 4.671 -19.331 1.00 0.44 C ATOM 511 CD GLU A 82 -3.952 4.248 -20.275 1.00 1.06 C ATOM 512 OE1 GLU A 82 -4.231 3.062 -20.339 1.00 1.40 O ATOM 513 OE2 GLU A 82 -4.517 5.117 -20.917 1.00 2.02 O ATOM 0 H GLU A 82 -1.306 4.636 -17.467 1.00 0.38 H new ATOM 0 HA GLU A 82 0.597 5.106 -19.770 1.00 0.41 H new ATOM 0 HB2 GLU A 82 -1.529 4.755 -21.060 1.00 0.42 H new ATOM 0 HB3 GLU A 82 -1.226 3.383 -20.013 1.00 0.42 H new ATOM 0 HG2 GLU A 82 -2.875 4.097 -18.406 1.00 0.44 H new ATOM 0 HG3 GLU A 82 -2.936 5.721 -19.061 1.00 0.44 H new ATOM 520 N THR A 83 -0.471 7.433 -18.235 1.00 0.43 N ATOM 521 CA THR A 83 -0.744 8.901 -18.210 1.00 0.52 C ATOM 522 C THR A 83 0.294 9.615 -17.341 1.00 0.56 C ATOM 523 O THR A 83 0.804 9.058 -16.388 1.00 0.76 O ATOM 524 CB THR A 83 -2.139 9.027 -17.597 1.00 0.57 C ATOM 525 OG1 THR A 83 -3.066 8.287 -18.378 1.00 0.57 O ATOM 526 CG2 THR A 83 -2.557 10.499 -17.565 1.00 0.67 C ATOM 0 H THR A 83 -0.126 7.042 -17.358 1.00 0.43 H new ATOM 0 HA THR A 83 -0.691 9.353 -19.201 1.00 0.52 H new ATOM 0 HB THR A 83 -2.124 8.635 -16.580 1.00 0.57 H new ATOM 0 HG1 THR A 83 -3.961 8.365 -17.985 1.00 0.57 H new ATOM 0 HG21 THR A 83 -3.552 10.585 -17.128 1.00 0.67 H new ATOM 0 HG22 THR A 83 -1.846 11.066 -16.964 1.00 0.67 H new ATOM 0 HG23 THR A 83 -2.572 10.895 -18.580 1.00 0.67 H new ATOM 534 N HIS A 84 0.607 10.844 -17.665 1.00 0.55 N ATOM 535 CA HIS A 84 1.611 11.605 -16.861 1.00 0.58 C ATOM 536 C HIS A 84 0.966 12.865 -16.278 1.00 0.68 C ATOM 537 O HIS A 84 0.944 13.907 -16.906 1.00 0.83 O ATOM 538 CB HIS A 84 2.717 11.973 -17.852 1.00 0.69 C ATOM 539 CG HIS A 84 3.878 12.584 -17.114 1.00 0.74 C ATOM 540 ND1 HIS A 84 5.192 12.247 -17.400 1.00 0.78 N ATOM 541 CD2 HIS A 84 3.942 13.511 -16.102 1.00 0.90 C ATOM 542 CE1 HIS A 84 5.983 12.960 -16.578 1.00 0.85 C ATOM 543 NE2 HIS A 84 5.272 13.746 -15.765 1.00 0.95 N ATOM 0 H HIS A 84 0.210 11.354 -18.454 1.00 0.55 H new ATOM 0 HA HIS A 84 1.997 11.027 -16.022 1.00 0.58 H new ATOM 0 HB2 HIS A 84 3.044 11.085 -18.393 1.00 0.69 H new ATOM 0 HB3 HIS A 84 2.335 12.675 -18.593 1.00 0.69 H new ATOM 0 HD2 HIS A 84 3.090 13.985 -15.638 1.00 0.90 H new ATOM 0 HE1 HIS A 84 7.062 12.904 -16.576 1.00 0.85 H new ATOM 0 HE2 HIS A 84 5.627 14.382 -15.051 1.00 0.95 H new ATOM 551 N LYS A 85 0.446 12.774 -15.081 1.00 0.72 N ATOM 552 CA LYS A 85 -0.201 13.963 -14.446 1.00 0.86 C ATOM 553 C LYS A 85 0.864 14.887 -13.848 1.00 1.03 C ATOM 554 O LYS A 85 1.570 14.518 -12.928 1.00 1.42 O ATOM 555 CB LYS A 85 -1.094 13.391 -13.345 1.00 0.88 C ATOM 556 CG LYS A 85 -2.346 12.774 -13.972 1.00 1.10 C ATOM 557 CD LYS A 85 -3.445 13.834 -14.068 1.00 1.44 C ATOM 558 CE LYS A 85 -3.966 14.158 -12.666 1.00 2.01 C ATOM 559 NZ LYS A 85 -5.282 14.818 -12.888 1.00 2.69 N ATOM 0 H LYS A 85 0.441 11.926 -14.514 1.00 0.72 H new ATOM 0 HA LYS A 85 -0.770 14.555 -15.163 1.00 0.86 H new ATOM 0 HB2 LYS A 85 -0.550 12.637 -12.776 1.00 0.88 H new ATOM 0 HB3 LYS A 85 -1.375 14.178 -12.645 1.00 0.88 H new ATOM 0 HG2 LYS A 85 -2.115 12.384 -14.963 1.00 1.10 H new ATOM 0 HG3 LYS A 85 -2.690 11.932 -13.371 1.00 1.10 H new ATOM 0 HD2 LYS A 85 -3.055 14.736 -14.540 1.00 1.44 H new ATOM 0 HD3 LYS A 85 -4.260 13.473 -14.696 1.00 1.44 H new ATOM 0 HE2 LYS A 85 -4.074 13.254 -12.066 1.00 2.01 H new ATOM 0 HE3 LYS A 85 -3.280 14.815 -12.132 1.00 2.01 H new ATOM 0 HZ1 LYS A 85 -5.703 15.071 -11.971 1.00 2.69 H new ATOM 0 HZ2 LYS A 85 -5.147 15.679 -13.456 1.00 2.69 H new ATOM 0 HZ3 LYS A 85 -5.917 14.166 -13.392 1.00 2.69 H new ATOM 573 N ASP A 86 0.982 16.083 -14.365 1.00 1.59 N ATOM 574 CA ASP A 86 1.998 17.039 -13.833 1.00 1.87 C ATOM 575 C ASP A 86 1.387 18.436 -13.691 1.00 2.19 C ATOM 576 O ASP A 86 2.043 19.435 -13.920 1.00 2.65 O ATOM 577 CB ASP A 86 3.118 17.047 -14.874 1.00 2.39 C ATOM 578 CG ASP A 86 4.292 17.879 -14.356 1.00 3.22 C ATOM 579 OD1 ASP A 86 4.997 17.396 -13.486 1.00 3.70 O ATOM 580 OD2 ASP A 86 4.465 18.987 -14.839 1.00 3.84 O ATOM 0 H ASP A 86 0.416 16.439 -15.135 1.00 1.59 H new ATOM 0 HA ASP A 86 2.360 16.749 -12.847 1.00 1.87 H new ATOM 0 HB2 ASP A 86 3.444 16.028 -15.080 1.00 2.39 H new ATOM 0 HB3 ASP A 86 2.752 17.461 -15.814 1.00 2.39 H new ATOM 585 N ASP A 87 0.135 18.510 -13.315 1.00 2.55 N ATOM 586 CA ASP A 87 -0.529 19.838 -13.155 1.00 3.43 C ATOM 587 C ASP A 87 -0.429 20.307 -11.702 1.00 4.06 C ATOM 588 O ASP A 87 0.132 21.347 -11.414 1.00 4.51 O ATOM 589 CB ASP A 87 -1.988 19.600 -13.544 1.00 4.19 C ATOM 590 CG ASP A 87 -2.711 20.944 -13.660 1.00 4.89 C ATOM 591 OD1 ASP A 87 -2.260 21.771 -14.436 1.00 5.32 O ATOM 592 OD2 ASP A 87 -3.702 21.122 -12.972 1.00 5.33 O ATOM 0 H ASP A 87 -0.457 17.705 -13.112 1.00 2.55 H new ATOM 0 HA ASP A 87 -0.065 20.609 -13.769 1.00 3.43 H new ATOM 0 HB2 ASP A 87 -2.040 19.064 -14.492 1.00 4.19 H new ATOM 0 HB3 ASP A 87 -2.477 18.975 -12.797 1.00 4.19 H new ATOM 597 N GLY A 88 -0.971 19.545 -10.786 1.00 4.61 N ATOM 598 CA GLY A 88 -0.914 19.938 -9.347 1.00 5.66 C ATOM 599 C GLY A 88 -2.214 20.645 -8.957 1.00 6.60 C ATOM 600 O GLY A 88 -3.037 20.093 -8.257 1.00 7.10 O ATOM 0 H GLY A 88 -1.452 18.665 -10.974 1.00 4.61 H new ATOM 0 HA2 GLY A 88 -0.767 19.056 -8.724 1.00 5.66 H new ATOM 0 HA3 GLY A 88 -0.063 20.597 -9.173 1.00 5.66 H new ATOM 604 N SER A 89 -2.392 21.864 -9.410 1.00 7.15 N ATOM 605 CA SER A 89 -3.633 22.652 -9.089 1.00 8.29 C ATOM 606 C SER A 89 -3.996 22.565 -7.590 1.00 9.04 C ATOM 607 O SER A 89 -3.538 23.368 -6.798 1.00 9.38 O ATOM 608 CB SER A 89 -4.733 22.062 -9.983 1.00 8.82 C ATOM 609 OG SER A 89 -4.989 20.716 -9.609 1.00 9.23 O ATOM 0 H SER A 89 -1.720 22.357 -9.999 1.00 7.15 H new ATOM 0 HA SER A 89 -3.493 23.716 -9.282 1.00 8.29 H new ATOM 0 HB2 SER A 89 -5.644 22.654 -9.892 1.00 8.82 H new ATOM 0 HB3 SER A 89 -4.427 22.106 -11.028 1.00 8.82 H new ATOM 0 HG SER A 89 -5.692 20.345 -10.182 1.00 9.23 H new ATOM 615 N ALA A 90 -4.806 21.609 -7.193 1.00 9.54 N ATOM 616 CA ALA A 90 -5.182 21.491 -5.752 1.00 10.49 C ATOM 617 C ALA A 90 -4.503 20.269 -5.126 1.00 11.00 C ATOM 618 O ALA A 90 -4.447 19.245 -5.785 1.00 11.32 O ATOM 619 CB ALA A 90 -6.701 21.318 -5.751 1.00 10.94 C ATOM 620 OXT ALA A 90 -4.051 20.381 -3.999 1.00 11.25 O ATOM 0 H ALA A 90 -5.221 20.908 -7.807 1.00 9.54 H new ATOM 0 HA ALA A 90 -4.870 22.360 -5.172 1.00 10.49 H new ATOM 0 HB1 ALA A 90 -7.056 21.224 -4.725 1.00 10.94 H new ATOM 0 HB2 ALA A 90 -7.166 22.186 -6.218 1.00 10.94 H new ATOM 0 HB3 ALA A 90 -6.965 20.420 -6.310 1.00 10.94 H new TER 626 ALA A 90 CONECT 67 189 CONECT 123 337 CONECT 189 67 CONECT 337 123 CONECT 367 500 CONECT 500 367 END