USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 hets) HEADER HORMONE 20-OCT-01 1GO9 TITLE MONITORING THE STRUCTURAL CONSEQUENCES OF PHE12-->D-PHE12 TITLE 2 AND LEU15-->AIB15 SUBSTITUTION IN H/R CORTICOTROPIN TITLE 3 RELEASING HORMONE: IMPLICATIONS FOR DESIGN OF CRH TITLE 4 ANTAGONISTS. COMPND MOL_ID: 1; COMPND 2 MOLECULE: CORTICOTROPIN RELEASING HORMONE; COMPND 3 CHAIN: A; COMPND 4 MUTATION: YES; COMPND 5 OTHER_DETAILS: SYNTHETIC ANALOGUE WITH ISOLEUCINE-AMIDE COMPND 6 C-TERMINUS SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHETIC ANALOGUE SYNTHESIZED THROUGH SOURCE 4 SOLID PHASE SYNTHESIS USING FMOC/TBU SYNTHETIC PROTOCOLS. SOURCE 5 NATIVE PHE12 AND LEU15 HAS BEEN SUBSTITUTED BY D-PHE AND SOURCE 6 ALPHA-AMINOISOBUTYRIC ACID KEYWDS HORMONE, CORTICOTROPIN RELEASING HORMONE, SYNTHETIC KEYWDS 2 ANALOGUES, SOLID PHASE SYNTHESIS, NMR, SOLUTIONS STRUCTURE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR G.A.SPYROULIAS,S.PAPAZACHARIAS,G.PAIRAS,P.CORDOPATIS REVDAT 3 24-FEB-09 1GO9 1 VERSN REVDAT 2 12-DEC-02 1GO9 1 JRNL REVDAT 1 31-OCT-01 1GO9 0 JRNL AUTH G.A.SPYROULIAS,S.PAPAZACHARIAS,G.PAIRAS, JRNL AUTH 2 P.CORDOPATIS JRNL TITL MONITORING THE STRUCTURAL CONSEQUENCES OF PHE12-- JRNL TITL 2 >D-PHE AND LEU15-->AIB SUBSTITUTION IN HUMAN/RAT JRNL TITL 3 CORTICOTROPIN RELEASING HORMONE. IMPLICATIONS FOR JRNL TITL 4 DESIGN OF CRH ANTAGONISTS. JRNL REF EUR.J.BIOCHEM. V. 269 6009 2002 JRNL REFN ISSN 0014-2956 JRNL PMID 12473096 JRNL DOI 10.1046/J.1432-1033.2002.03278.X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.ROMIER,J.M.BERNASSAU,C.CAMBILLAU,H.DARBON REMARK 1 TITL SOLUTION STRUCTURE OF HUMAN CORTICOTROPIN REMARK 1 TITL 2 RELEASING FACTOR BY 1H NMR AND DISTANCE GEOMETRY REMARK 1 TITL 3 WITH RESTRAINED MOLECULAR DYNAMICS. REMARK 1 REF PROTEIN ENG. V. 6 149 1993 REMARK 1 REFN ISSN 0269-2139 REMARK 1 PMID 8386360 REMARK 1 DOI 10.1093/PROTEIN/6.2.149 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER 5.0 REMARK 3 AUTHORS : PETER KOLLMAN, DAVE CASE, KEN MERZ, THOMAS REMARK 3 CHEATHAM, CARLOS SIMMERLING, TOM DARDEN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 1GO9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 22-OCT-01. REMARK 100 THE PDBE ID CODE IS EBI-8727. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310 REMARK 210 PH : 3.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 34% H2O / 66% TFE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, TOCSY; NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 REMARK 210 SPECTROMETER MODEL : AMX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA AND AMBER REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY REMARK 210 SIMULATED ANNEALING IN TORSION REMARK 210 ANGLE SPACE REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING REMARK 210 1H-1H DOUBLE-RESONANCE NMR SPECTROSCOPY. NMR-DERRIVED REMARK 210 DISTANCE RESTRAINTS AND 3JHAHN COUPLING CONSTANTS AS WELL REMARK 210 AS H-BOND CONSTRAINTS USED IN STRUCTURAL CALCULATION AND REMARK 210 REFIMENT PROCEEDURE. 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 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 GLU A 17 -67.34 -96.34 REMARK 500 REMARK 500 REMARK: NULL DBREF 1GO9 A 1 41 PDB 1GO9 1GO9 1 41 SEQRES 1 A 42 SER GLU GLU PRO PRO ILE SER LEU ASP LEU THR DPN HIS SEQRES 2 A 42 LEU AIB ARG GLU VAL LEU GLU MET ALA ARG ALA GLU GLN SEQRES 3 A 42 LEU ALA GLN GLN ALA HIS SER ASN ARG LYS LEU MET GLU SEQRES 4 A 42 ILE ILE NH2 HET DPN A 12 20 HET AIB A 15 13 HET NH2 A 42 3 HETNAM DPN D-PHENYLALANINE HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID HETNAM NH2 AMINO GROUP FORMUL 1 DPN C9 H11 N O2 FORMUL 1 AIB C4 H9 N O2 FORMUL 2 NH2 H2 N HELIX 1 1 ILE A 6 VAL A 18 1 13 HELIX 2 2 GLU A 20 ILE A 40 1 21 LINK C THR A 11 N DPN A 12 1555 1555 1.33 LINK C DPN A 12 N HIS A 13 1555 1555 1.33 LINK C LEU A 14 N AIB A 15 1555 1555 1.33 LINK C AIB A 15 N ARG A 16 1555 1555 1.34 LINK C ILE A 41 N NH2 A 42 1555 1555 1.33 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 NoAdj-H: A 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Set 1.1: A 26 GLN : amide:sc= 0.595 K(o=1.1,f=-0.43) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.542 K(o=1.1,f=-0.75) USER MOD Single : A 1 SER N :NH3+ 178:sc= 0.718 (180deg=0.709) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00139 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 11 THR OG1 : rot 83:sc= 0.827 USER MOD Single : A 13 HIS : no HD1:sc=-0.000364 X(o=-0.00036,f=0) USER MOD Single : A 21 MET CE :methyl -169:sc= -1.39 (180deg=-1.77) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 32 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.019) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.996 17.614 -19.745 1.00 0.00 N ATOM 2 CA SER A 1 -20.832 16.434 -20.001 1.00 0.00 C ATOM 3 C SER A 1 -19.942 15.325 -20.538 1.00 0.00 C ATOM 4 O SER A 1 -19.284 14.652 -19.752 1.00 0.00 O ATOM 5 CB SER A 1 -21.996 16.798 -20.921 1.00 0.00 C ATOM 6 OG SER A 1 -22.718 17.838 -20.296 1.00 0.00 O ATOM 0 H1 SER A 1 -20.593 18.396 -19.408 1.00 0.00 H new ATOM 0 H2 SER A 1 -19.285 17.385 -19.022 1.00 0.00 H new ATOM 0 H3 SER A 1 -19.517 17.897 -20.624 1.00 0.00 H new ATOM 0 HA SER A 1 -21.293 16.068 -19.084 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.629 17.118 -21.896 1.00 0.00 H new ATOM 0 HB3 SER A 1 -22.637 15.933 -21.090 1.00 0.00 H new ATOM 0 HG SER A 1 -23.474 18.098 -20.863 1.00 0.00 H new ATOM 14 N GLU A 2 -19.817 15.208 -21.856 1.00 0.00 N ATOM 15 CA GLU A 2 -18.641 14.617 -22.458 1.00 0.00 C ATOM 16 C GLU A 2 -17.613 15.743 -22.507 1.00 0.00 C ATOM 17 O GLU A 2 -17.955 16.900 -22.751 1.00 0.00 O ATOM 18 CB GLU A 2 -18.929 14.027 -23.850 1.00 0.00 C ATOM 19 CG GLU A 2 -19.857 14.854 -24.754 1.00 0.00 C ATOM 20 CD GLU A 2 -21.334 14.703 -24.370 1.00 0.00 C ATOM 21 OE1 GLU A 2 -21.912 13.647 -24.701 1.00 0.00 O ATOM 22 OE2 GLU A 2 -21.854 15.638 -23.715 1.00 0.00 O ATOM 0 H GLU A 2 -20.522 15.518 -22.525 1.00 0.00 H new ATOM 0 HA GLU A 2 -18.278 13.768 -21.879 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.980 13.888 -24.367 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -19.368 13.038 -23.720 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.575 15.905 -24.695 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.720 14.545 -25.790 1.00 0.00 H new ATOM 29 N GLU A 3 -16.377 15.411 -22.152 1.00 0.00 N ATOM 30 CA GLU A 3 -15.265 16.317 -21.905 1.00 0.00 C ATOM 31 C GLU A 3 -14.011 15.502 -22.246 1.00 0.00 C ATOM 32 O GLU A 3 -14.116 14.278 -22.374 1.00 0.00 O ATOM 33 CB GLU A 3 -15.287 16.739 -20.416 1.00 0.00 C ATOM 34 CG GLU A 3 -16.553 17.548 -20.093 1.00 0.00 C ATOM 35 CD GLU A 3 -16.648 18.072 -18.662 1.00 0.00 C ATOM 36 OE1 GLU A 3 -15.600 18.227 -18.002 1.00 0.00 O ATOM 37 OE2 GLU A 3 -17.813 18.321 -18.266 1.00 0.00 O ATOM 0 H GLU A 3 -16.109 14.436 -22.021 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.306 17.232 -22.497 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.245 15.853 -19.782 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.403 17.335 -20.190 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.606 18.395 -20.776 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.424 16.923 -20.292 1.00 0.00 H new ATOM 44 N PRO A 4 -12.810 16.089 -22.355 1.00 0.00 N ATOM 45 CA PRO A 4 -11.617 15.265 -22.251 1.00 0.00 C ATOM 46 C PRO A 4 -11.681 14.586 -20.880 1.00 0.00 C ATOM 47 O PRO A 4 -12.209 15.190 -19.947 1.00 0.00 O ATOM 48 CB PRO A 4 -10.438 16.229 -22.384 1.00 0.00 C ATOM 49 CG PRO A 4 -11.009 17.545 -21.855 1.00 0.00 C ATOM 50 CD PRO A 4 -12.471 17.501 -22.310 1.00 0.00 C ATOM 0 HA PRO A 4 -11.523 14.488 -23.010 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.579 15.898 -21.801 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.106 16.320 -23.418 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.927 17.612 -20.770 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.484 18.406 -22.268 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.116 18.040 -21.616 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.594 17.968 -23.287 1.00 0.00 H new ATOM 58 N PRO A 5 -11.206 13.341 -20.735 1.00 0.00 N ATOM 59 CA PRO A 5 -11.388 12.562 -19.519 1.00 0.00 C ATOM 60 C PRO A 5 -10.433 13.056 -18.435 1.00 0.00 C ATOM 61 O PRO A 5 -9.446 12.408 -18.098 1.00 0.00 O ATOM 62 CB PRO A 5 -11.143 11.114 -19.953 1.00 0.00 C ATOM 63 CG PRO A 5 -10.114 11.265 -21.074 1.00 0.00 C ATOM 64 CD PRO A 5 -10.579 12.544 -21.772 1.00 0.00 C ATOM 0 HA PRO A 5 -12.379 12.656 -19.074 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.761 10.505 -19.133 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.058 10.637 -20.305 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.100 11.359 -20.685 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.119 10.409 -21.748 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.739 13.074 -22.222 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.282 12.321 -22.575 1.00 0.00 H new ATOM 72 N ILE A 6 -10.733 14.230 -17.885 1.00 0.00 N ATOM 73 CA ILE A 6 -9.769 15.040 -17.173 1.00 0.00 C ATOM 74 C ILE A 6 -9.487 14.400 -15.836 1.00 0.00 C ATOM 75 O ILE A 6 -8.343 14.231 -15.435 1.00 0.00 O ATOM 76 CB ILE A 6 -10.277 16.496 -17.135 1.00 0.00 C ATOM 77 CG1 ILE A 6 -9.156 17.539 -16.978 1.00 0.00 C ATOM 78 CG2 ILE A 6 -11.428 16.731 -16.145 1.00 0.00 C ATOM 79 CD1 ILE A 6 -8.376 17.494 -15.661 1.00 0.00 C ATOM 0 H ILE A 6 -11.665 14.643 -17.926 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.802 15.088 -17.673 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.701 16.652 -18.127 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.451 17.412 -17.799 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.593 18.532 -17.084 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.728 17.778 -16.178 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.276 16.102 -16.417 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.098 16.480 -15.137 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.613 18.273 -15.663 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.059 17.657 -14.828 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.899 16.520 -15.554 1.00 0.00 H new ATOM 91 N SER A 7 -10.542 13.963 -15.172 1.00 0.00 N ATOM 92 CA SER A 7 -10.459 13.295 -13.911 1.00 0.00 C ATOM 93 C SER A 7 -9.683 12.007 -14.003 1.00 0.00 C ATOM 94 O SER A 7 -8.959 11.645 -13.081 1.00 0.00 O ATOM 95 CB SER A 7 -11.885 13.072 -13.422 1.00 0.00 C ATOM 96 OG SER A 7 -12.650 14.245 -13.618 1.00 0.00 O ATOM 0 H SER A 7 -11.497 14.071 -15.513 1.00 0.00 H new ATOM 0 HA SER A 7 -9.909 13.908 -13.197 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.337 12.239 -13.960 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.879 12.804 -12.366 1.00 0.00 H new ATOM 0 HG SER A 7 -13.566 14.095 -13.303 1.00 0.00 H new ATOM 102 N LEU A 8 -9.840 11.319 -15.121 1.00 0.00 N ATOM 103 CA LEU A 8 -9.183 10.051 -15.318 1.00 0.00 C ATOM 104 C LEU A 8 -7.690 10.273 -15.519 1.00 0.00 C ATOM 105 O LEU A 8 -6.877 9.573 -14.926 1.00 0.00 O ATOM 106 CB LEU A 8 -9.804 9.334 -16.517 1.00 0.00 C ATOM 107 CG LEU A 8 -9.331 7.879 -16.644 1.00 0.00 C ATOM 108 CD1 LEU A 8 -9.873 7.014 -15.502 1.00 0.00 C ATOM 109 CD2 LEU A 8 -9.814 7.306 -17.978 1.00 0.00 C ATOM 0 H LEU A 8 -10.419 11.623 -15.904 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.317 9.423 -14.437 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -10.890 9.352 -16.424 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.553 9.875 -17.429 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.242 7.869 -16.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.519 5.990 -15.622 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.523 7.409 -14.548 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.963 7.026 -15.522 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.480 6.273 -18.072 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.903 7.341 -18.016 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.404 7.896 -18.797 1.00 0.00 H new ATOM 121 N ASP A 9 -7.325 11.253 -16.344 1.00 0.00 N ATOM 122 CA ASP A 9 -5.930 11.558 -16.635 1.00 0.00 C ATOM 123 C ASP A 9 -5.210 11.986 -15.358 1.00 0.00 C ATOM 124 O ASP A 9 -4.144 11.473 -15.019 1.00 0.00 O ATOM 125 CB ASP A 9 -5.854 12.648 -17.705 1.00 0.00 C ATOM 126 CG ASP A 9 -4.408 12.851 -18.142 1.00 0.00 C ATOM 127 OD1 ASP A 9 -3.835 11.865 -18.656 1.00 0.00 O ATOM 128 OD2 ASP A 9 -3.903 13.980 -17.960 1.00 0.00 O ATOM 0 H ASP A 9 -7.990 11.856 -16.828 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.434 10.666 -17.018 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.466 12.370 -18.563 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.259 13.582 -17.314 1.00 0.00 H new ATOM 133 N LEU A 10 -5.837 12.884 -14.593 1.00 0.00 N ATOM 134 CA LEU A 10 -5.303 13.328 -13.315 1.00 0.00 C ATOM 135 C LEU A 10 -5.179 12.141 -12.366 1.00 0.00 C ATOM 136 O LEU A 10 -4.178 12.032 -11.663 1.00 0.00 O ATOM 137 CB LEU A 10 -6.157 14.455 -12.709 1.00 0.00 C ATOM 138 CG LEU A 10 -5.410 15.797 -12.724 1.00 0.00 C ATOM 139 CD1 LEU A 10 -6.371 16.927 -12.347 1.00 0.00 C ATOM 140 CD2 LEU A 10 -4.245 15.796 -11.727 1.00 0.00 C ATOM 0 H LEU A 10 -6.725 13.318 -14.846 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.308 13.743 -13.478 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.088 14.549 -13.269 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.426 14.198 -11.684 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.017 15.948 -13.729 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.837 17.877 -12.359 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.191 16.962 -13.065 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.770 16.747 -11.349 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.736 16.759 -11.761 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.627 15.623 -10.721 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.542 15.005 -11.989 1.00 0.00 H new ATOM 152 N THR A 11 -6.162 11.235 -12.362 1.00 0.00 N ATOM 153 CA THR A 11 -6.077 9.987 -11.615 1.00 0.00 C ATOM 154 C THR A 11 -4.855 9.180 -12.056 1.00 0.00 C ATOM 155 O THR A 11 -4.190 8.595 -11.213 1.00 0.00 O ATOM 156 CB THR A 11 -7.391 9.201 -11.700 1.00 0.00 C ATOM 157 OG1 THR A 11 -8.370 9.893 -10.959 1.00 0.00 O ATOM 158 CG2 THR A 11 -7.287 7.796 -11.105 1.00 0.00 C ATOM 0 H THR A 11 -7.035 11.351 -12.877 1.00 0.00 H new ATOM 0 HA THR A 11 -5.934 10.214 -10.558 1.00 0.00 H new ATOM 0 HB THR A 11 -7.642 9.109 -12.757 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.755 10.606 -11.511 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.249 7.291 -11.195 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.527 7.229 -11.642 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.011 7.866 -10.053 1.00 0.00 H new HETATM 166 N DPN A 12 -4.518 9.170 -13.346 1.00 0.00 N HETATM 167 CA DPN A 12 -3.258 8.658 -13.872 1.00 0.00 C HETATM 168 C DPN A 12 -2.073 9.122 -13.023 1.00 0.00 C HETATM 169 O DPN A 12 -1.205 8.329 -12.653 1.00 0.00 O HETATM 170 CB DPN A 12 -3.301 7.131 -13.994 1.00 0.00 C HETATM 171 CG DPN A 12 -4.474 6.556 -14.762 1.00 0.00 C HETATM 172 CD1 DPN A 12 -4.834 7.075 -16.020 1.00 0.00 C HETATM 173 CD2 DPN A 12 -5.178 5.458 -14.233 1.00 0.00 C HETATM 174 CE1 DPN A 12 -5.883 6.488 -16.748 1.00 0.00 C HETATM 175 CE2 DPN A 12 -6.229 4.876 -14.958 1.00 0.00 C HETATM 176 CZ DPN A 12 -6.580 5.387 -16.220 1.00 0.00 C HETATM 0 HZ DPN A 12 -7.391 4.931 -16.788 1.00 0.00 H new HETATM 0 HE2 DPN A 12 -6.773 4.028 -14.543 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -6.157 6.887 -17.725 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -4.906 5.058 -13.256 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -4.299 7.932 -16.429 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -2.381 6.799 -14.475 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -3.307 6.707 -12.990 1.00 0.00 H new HETATM 0 HA DPN A 12 -3.117 9.067 -14.872 1.00 0.00 H new HETATM 0 H2 DPN A 12 -5.396 8.941 -13.812 1.00 0.00 H new ATOM 186 N HIS A 13 -2.023 10.418 -12.713 1.00 0.00 N ATOM 187 CA HIS A 13 -0.955 10.966 -11.894 1.00 0.00 C ATOM 188 C HIS A 13 -1.084 10.477 -10.451 1.00 0.00 C ATOM 189 O HIS A 13 -0.211 9.782 -9.934 1.00 0.00 O ATOM 190 CB HIS A 13 -0.934 12.499 -11.995 1.00 0.00 C ATOM 191 CG HIS A 13 0.438 13.066 -11.683 1.00 0.00 C ATOM 192 ND1 HIS A 13 1.407 13.406 -12.645 1.00 0.00 N ATOM 193 CD2 HIS A 13 0.869 13.248 -10.399 1.00 0.00 C ATOM 194 CE1 HIS A 13 2.395 13.797 -11.799 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.151 13.729 -10.487 1.00 0.00 N ATOM 0 H HIS A 13 -2.713 11.104 -13.020 1.00 0.00 H new ATOM 0 HA HIS A 13 0.004 10.608 -12.268 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.232 12.801 -12.999 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -1.666 12.919 -11.305 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.312 13.052 -9.495 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.344 14.150 -12.174 1.00 0.00 H new ATOM 0 HE2 HIS A 13 2.778 13.979 -9.722 1.00 0.00 H new ATOM 203 N LEU A 14 -2.181 10.838 -9.786 1.00 0.00 N ATOM 204 CA LEU A 14 -2.376 10.580 -8.362 1.00 0.00 C ATOM 205 C LEU A 14 -2.785 9.137 -8.072 1.00 0.00 C ATOM 206 O LEU A 14 -3.110 8.811 -6.936 1.00 0.00 O ATOM 207 CB LEU A 14 -3.316 11.619 -7.729 1.00 0.00 C ATOM 208 CG LEU A 14 -4.768 11.637 -8.232 1.00 0.00 C ATOM 209 CD1 LEU A 14 -5.672 10.613 -7.537 1.00 0.00 C ATOM 210 CD2 LEU A 14 -5.359 13.030 -7.999 1.00 0.00 C ATOM 0 H LEU A 14 -2.965 11.321 -10.225 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.407 10.700 -7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.332 11.451 -6.652 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.888 12.608 -7.892 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.733 11.376 -9.290 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.681 10.684 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.282 9.609 -7.706 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.697 10.817 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.390 13.052 -8.353 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.336 13.261 -6.934 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.772 13.770 -8.544 1.00 0.00 H new HETATM 222 N AIB A 15 -2.664 8.232 -9.044 1.00 0.00 N HETATM 223 CA AIB A 15 -2.539 6.799 -8.830 1.00 0.00 C HETATM 224 C AIB A 15 -1.322 6.551 -7.927 1.00 0.00 C HETATM 225 O AIB A 15 -1.302 5.615 -7.132 1.00 0.00 O HETATM 226 CB1 AIB A 15 -2.336 6.103 -10.183 1.00 0.00 C HETATM 227 CB2 AIB A 15 -3.849 6.243 -8.247 1.00 0.00 C HETATM 0 H AIB A 15 -2.650 8.489 -10.031 1.00 0.00 H new HETATM 0 HB11 AIB A 15 -2.242 5.028 -10.029 1.00 0.00 H new HETATM 0 HB12 AIB A 15 -3.192 6.303 -10.827 1.00 0.00 H new HETATM 0 HB13 AIB A 15 -1.430 6.483 -10.655 1.00 0.00 H new HETATM 0 HB21 AIB A 15 -3.750 5.169 -8.089 1.00 0.00 H new HETATM 0 HB22 AIB A 15 -4.061 6.732 -7.296 1.00 0.00 H new HETATM 0 HB23 AIB A 15 -4.666 6.433 -8.943 1.00 0.00 H new ATOM 235 N ARG A 16 -0.298 7.409 -8.005 1.00 0.00 N ATOM 236 CA ARG A 16 0.841 7.331 -7.092 1.00 0.00 C ATOM 237 C ARG A 16 0.462 7.630 -5.642 1.00 0.00 C ATOM 238 O ARG A 16 1.238 7.398 -4.725 1.00 0.00 O ATOM 239 CB ARG A 16 1.995 8.217 -7.587 1.00 0.00 C ATOM 240 CG ARG A 16 2.989 7.385 -8.400 1.00 0.00 C ATOM 241 CD ARG A 16 2.315 6.628 -9.550 1.00 0.00 C ATOM 242 NE ARG A 16 3.216 5.627 -10.126 1.00 0.00 N ATOM 243 CZ ARG A 16 3.172 5.201 -11.392 1.00 0.00 C ATOM 244 NH1 ARG A 16 2.195 5.615 -12.205 1.00 0.00 N ATOM 245 NH2 ARG A 16 4.102 4.363 -11.848 1.00 0.00 N ATOM 0 H ARG A 16 -0.238 8.162 -8.690 1.00 0.00 H new ATOM 0 HA ARG A 16 1.187 6.297 -7.095 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.603 9.029 -8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.502 8.675 -6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.762 8.039 -8.803 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.486 6.672 -7.742 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.410 6.140 -9.187 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.009 7.333 -10.323 1.00 0.00 H new ATOM 0 HE ARG A 16 3.929 5.226 -9.517 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.482 6.257 -11.859 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.163 5.289 -13.171 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.849 4.045 -11.231 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.067 4.039 -12.815 1.00 0.00 H new ATOM 259 N GLU A 17 -0.753 8.102 -5.427 1.00 0.00 N ATOM 260 CA GLU A 17 -1.366 8.283 -4.138 1.00 0.00 C ATOM 261 C GLU A 17 -2.221 7.039 -3.890 1.00 0.00 C ATOM 262 O GLU A 17 -1.939 6.190 -3.052 1.00 0.00 O ATOM 263 CB GLU A 17 -2.176 9.584 -4.199 1.00 0.00 C ATOM 264 CG GLU A 17 -1.826 10.586 -3.099 1.00 0.00 C ATOM 265 CD GLU A 17 -2.351 11.984 -3.436 1.00 0.00 C ATOM 266 OE1 GLU A 17 -1.946 12.509 -4.497 1.00 0.00 O ATOM 267 OE2 GLU A 17 -3.147 12.507 -2.627 1.00 0.00 O ATOM 0 H GLU A 17 -1.365 8.382 -6.193 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.661 8.380 -3.313 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.016 10.054 -5.169 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.237 9.343 -4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.251 10.254 -2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.745 10.623 -2.968 1.00 0.00 H new ATOM 274 N VAL A 18 -3.279 6.871 -4.667 1.00 0.00 N ATOM 275 CA VAL A 18 -4.359 6.001 -4.231 1.00 0.00 C ATOM 276 C VAL A 18 -4.068 4.528 -4.505 1.00 0.00 C ATOM 277 O VAL A 18 -4.776 3.658 -4.007 1.00 0.00 O ATOM 278 CB VAL A 18 -5.691 6.473 -4.862 1.00 0.00 C ATOM 279 CG1 VAL A 18 -6.354 5.504 -5.856 1.00 0.00 C ATOM 280 CG2 VAL A 18 -6.701 6.752 -3.757 1.00 0.00 C ATOM 0 H VAL A 18 -3.412 7.311 -5.577 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.448 6.076 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.416 7.358 -5.436 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.278 5.943 -6.231 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.677 5.318 -6.689 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.577 4.563 -5.353 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.640 7.085 -4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.872 5.842 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.314 7.530 -3.098 1.00 0.00 H new ATOM 290 N LEU A 19 -3.025 4.237 -5.279 1.00 0.00 N ATOM 291 CA LEU A 19 -2.596 2.900 -5.604 1.00 0.00 C ATOM 292 C LEU A 19 -1.225 2.650 -5.026 1.00 0.00 C ATOM 293 O LEU A 19 -1.031 1.617 -4.418 1.00 0.00 O ATOM 294 CB LEU A 19 -2.632 2.689 -7.118 1.00 0.00 C ATOM 295 CG LEU A 19 -2.518 1.205 -7.501 1.00 0.00 C ATOM 296 CD1 LEU A 19 -3.247 0.964 -8.825 1.00 0.00 C ATOM 297 CD2 LEU A 19 -1.066 0.741 -7.681 1.00 0.00 C ATOM 0 H LEU A 19 -2.443 4.957 -5.706 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.279 2.175 -5.161 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.561 3.095 -7.518 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.816 3.245 -7.580 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.960 0.639 -6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.167 -0.088 -9.098 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.298 1.232 -8.716 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.796 1.577 -9.606 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.052 -0.315 -7.951 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.593 1.324 -8.472 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.520 0.884 -6.749 1.00 0.00 H new ATOM 309 N GLU A 20 -0.260 3.543 -5.206 1.00 0.00 N ATOM 310 CA GLU A 20 1.075 3.321 -4.682 1.00 0.00 C ATOM 311 C GLU A 20 1.074 3.528 -3.176 1.00 0.00 C ATOM 312 O GLU A 20 1.621 2.703 -2.452 1.00 0.00 O ATOM 313 CB GLU A 20 2.089 4.224 -5.393 1.00 0.00 C ATOM 314 CG GLU A 20 3.486 3.602 -5.503 1.00 0.00 C ATOM 315 CD GLU A 20 4.352 4.353 -6.525 1.00 0.00 C ATOM 316 OE1 GLU A 20 4.037 4.269 -7.738 1.00 0.00 O ATOM 317 OE2 GLU A 20 5.322 5.012 -6.094 1.00 0.00 O ATOM 0 H GLU A 20 -0.379 4.423 -5.709 1.00 0.00 H new ATOM 0 HA GLU A 20 1.378 2.292 -4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.722 4.453 -6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.162 5.170 -4.856 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.972 3.620 -4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.399 2.556 -5.796 1.00 0.00 H new ATOM 324 N MET A 21 0.435 4.594 -2.684 1.00 0.00 N ATOM 325 CA MET A 21 0.378 4.825 -1.252 1.00 0.00 C ATOM 326 C MET A 21 -0.494 3.764 -0.620 1.00 0.00 C ATOM 327 O MET A 21 -0.088 3.161 0.362 1.00 0.00 O ATOM 328 CB MET A 21 -0.175 6.201 -0.879 1.00 0.00 C ATOM 329 CG MET A 21 0.673 6.823 0.233 1.00 0.00 C ATOM 330 SD MET A 21 0.004 8.352 0.936 1.00 0.00 S ATOM 331 CE MET A 21 -0.341 9.257 -0.591 1.00 0.00 C ATOM 0 H MET A 21 -0.040 5.296 -3.252 1.00 0.00 H new ATOM 0 HA MET A 21 1.402 4.781 -0.882 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.175 6.851 -1.754 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.210 6.109 -0.550 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.789 6.092 1.034 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.669 7.026 -0.160 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.576 10.295 -0.354 1.00 0.00 H new ATOM 0 HE2 MET A 21 0.534 9.222 -1.240 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.190 8.801 -1.101 1.00 0.00 H new ATOM 341 N ALA A 22 -1.691 3.534 -1.168 1.00 0.00 N ATOM 342 CA ALA A 22 -2.567 2.511 -0.599 1.00 0.00 C ATOM 343 C ALA A 22 -1.862 1.152 -0.571 1.00 0.00 C ATOM 344 O ALA A 22 -1.861 0.452 0.440 1.00 0.00 O ATOM 345 CB ALA A 22 -3.872 2.422 -1.390 1.00 0.00 C ATOM 0 H ALA A 22 -2.065 4.026 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.805 2.795 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.511 1.655 -0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.384 3.384 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.653 2.163 -2.426 1.00 0.00 H new ATOM 351 N ARG A 23 -1.251 0.765 -1.692 1.00 0.00 N ATOM 352 CA ARG A 23 -0.604 -0.535 -1.813 1.00 0.00 C ATOM 353 C ARG A 23 0.577 -0.639 -0.861 1.00 0.00 C ATOM 354 O ARG A 23 0.841 -1.716 -0.344 1.00 0.00 O ATOM 355 CB ARG A 23 -0.175 -0.756 -3.263 1.00 0.00 C ATOM 356 CG ARG A 23 0.499 -2.093 -3.549 1.00 0.00 C ATOM 357 CD ARG A 23 0.798 -2.115 -5.052 1.00 0.00 C ATOM 358 NE ARG A 23 1.607 -3.276 -5.453 1.00 0.00 N ATOM 359 CZ ARG A 23 1.189 -4.330 -6.168 1.00 0.00 C ATOM 360 NH1 ARG A 23 -0.107 -4.502 -6.433 1.00 0.00 N ATOM 361 NH2 ARG A 23 2.078 -5.213 -6.624 1.00 0.00 N ATOM 0 H ARG A 23 -1.193 1.340 -2.532 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.311 -1.317 -1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.054 -0.668 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.508 0.044 -3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.416 -2.197 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.151 -2.923 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.141 -2.123 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.322 -1.200 -5.327 1.00 0.00 H new ATOM 0 HE ARG A 23 2.583 -3.279 -5.158 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.791 -3.828 -6.091 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.414 -5.308 -6.978 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.071 -5.085 -6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.765 -6.017 -7.169 1.00 0.00 H new ATOM 375 N ALA A 24 1.310 0.452 -0.656 1.00 0.00 N ATOM 376 CA ALA A 24 2.452 0.509 0.231 1.00 0.00 C ATOM 377 C ALA A 24 2.015 0.361 1.680 1.00 0.00 C ATOM 378 O ALA A 24 2.626 -0.398 2.418 1.00 0.00 O ATOM 379 CB ALA A 24 3.204 1.825 0.041 1.00 0.00 C ATOM 0 H ALA A 24 1.115 1.340 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 24 3.118 -0.318 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.061 1.855 0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.550 1.901 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.539 2.659 0.263 1.00 0.00 H new ATOM 385 N GLU A 25 0.972 1.075 2.095 1.00 0.00 N ATOM 386 CA GLU A 25 0.427 1.016 3.440 1.00 0.00 C ATOM 387 C GLU A 25 -0.044 -0.402 3.721 1.00 0.00 C ATOM 388 O GLU A 25 0.172 -0.918 4.809 1.00 0.00 O ATOM 389 CB GLU A 25 -0.703 2.038 3.595 1.00 0.00 C ATOM 390 CG GLU A 25 -1.285 2.011 5.013 1.00 0.00 C ATOM 391 CD GLU A 25 -2.289 3.145 5.221 1.00 0.00 C ATOM 392 OE1 GLU A 25 -3.396 3.041 4.649 1.00 0.00 O ATOM 393 OE2 GLU A 25 -1.931 4.102 5.944 1.00 0.00 O ATOM 0 H GLU A 25 0.473 1.725 1.487 1.00 0.00 H new ATOM 0 HA GLU A 25 1.194 1.272 4.170 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.327 3.037 3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.490 1.826 2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.773 1.053 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.479 2.098 5.741 1.00 0.00 H new ATOM 400 N GLN A 26 -0.634 -1.067 2.730 1.00 0.00 N ATOM 401 CA GLN A 26 -0.992 -2.460 2.847 1.00 0.00 C ATOM 402 C GLN A 26 0.255 -3.306 2.978 1.00 0.00 C ATOM 403 O GLN A 26 0.307 -4.163 3.852 1.00 0.00 O ATOM 404 CB GLN A 26 -1.867 -2.933 1.684 1.00 0.00 C ATOM 405 CG GLN A 26 -2.191 -4.431 1.836 1.00 0.00 C ATOM 406 CD GLN A 26 -3.005 -5.004 0.683 1.00 0.00 C ATOM 407 OE1 GLN A 26 -3.568 -4.287 -0.135 1.00 0.00 O ATOM 408 NE2 GLN A 26 -3.065 -6.327 0.597 1.00 0.00 N ATOM 0 H GLN A 26 -0.872 -0.649 1.831 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.591 -2.576 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.791 -2.355 1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.353 -2.759 0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.258 -4.988 1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.739 -4.582 2.766 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.589 -6.905 1.289 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.588 -6.766 -0.161 1.00 0.00 H new ATOM 417 N LEU A 27 1.260 -3.100 2.127 1.00 0.00 N ATOM 418 CA LEU A 27 2.455 -3.915 2.214 1.00 0.00 C ATOM 419 C LEU A 27 3.129 -3.677 3.559 1.00 0.00 C ATOM 420 O LEU A 27 3.799 -4.564 4.067 1.00 0.00 O ATOM 421 CB LEU A 27 3.423 -3.624 1.055 1.00 0.00 C ATOM 422 CG LEU A 27 3.505 -4.812 0.084 1.00 0.00 C ATOM 423 CD1 LEU A 27 2.375 -4.743 -0.945 1.00 0.00 C ATOM 424 CD2 LEU A 27 4.852 -4.819 -0.642 1.00 0.00 C ATOM 0 H LEU A 27 1.266 -2.394 1.391 1.00 0.00 H new ATOM 0 HA LEU A 27 2.169 -4.964 2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.093 -2.735 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.415 -3.407 1.452 1.00 0.00 H new ATOM 0 HG LEU A 27 3.405 -5.729 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.449 -5.592 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.414 -4.771 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.456 -3.816 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.893 -5.667 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.966 -3.893 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.658 -4.902 0.087 1.00 0.00 H new ATOM 436 N ALA A 28 2.958 -2.495 4.147 1.00 0.00 N ATOM 437 CA ALA A 28 3.629 -2.131 5.377 1.00 0.00 C ATOM 438 C ALA A 28 2.937 -2.839 6.530 1.00 0.00 C ATOM 439 O ALA A 28 3.580 -3.509 7.334 1.00 0.00 O ATOM 440 CB ALA A 28 3.615 -0.610 5.556 1.00 0.00 C ATOM 0 H ALA A 28 2.347 -1.766 3.777 1.00 0.00 H new ATOM 0 HA ALA A 28 4.673 -2.441 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.122 -0.348 6.484 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.128 -0.140 4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.584 -0.258 5.594 1.00 0.00 H new ATOM 446 N GLN A 29 1.612 -2.730 6.603 1.00 0.00 N ATOM 447 CA GLN A 29 0.844 -3.356 7.661 1.00 0.00 C ATOM 448 C GLN A 29 0.974 -4.875 7.569 1.00 0.00 C ATOM 449 O GLN A 29 1.065 -5.560 8.580 1.00 0.00 O ATOM 450 CB GLN A 29 -0.614 -2.894 7.586 1.00 0.00 C ATOM 451 CG GLN A 29 -1.430 -3.460 8.757 1.00 0.00 C ATOM 452 CD GLN A 29 -2.821 -2.838 8.837 1.00 0.00 C ATOM 453 OE1 GLN A 29 -2.972 -1.624 8.826 1.00 0.00 O ATOM 454 NE2 GLN A 29 -3.867 -3.648 8.945 1.00 0.00 N ATOM 0 H GLN A 29 1.049 -2.207 5.932 1.00 0.00 H new ATOM 0 HA GLN A 29 1.234 -3.054 8.633 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.656 -1.805 7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.054 -3.216 6.642 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.522 -4.540 8.646 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.898 -3.279 9.691 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.731 -4.659 8.953 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.807 -3.260 9.020 1.00 0.00 H new ATOM 463 N GLN A 30 0.995 -5.408 6.352 1.00 0.00 N ATOM 464 CA GLN A 30 0.989 -6.830 6.060 1.00 0.00 C ATOM 465 C GLN A 30 2.405 -7.387 6.005 1.00 0.00 C ATOM 466 O GLN A 30 2.593 -8.593 5.932 1.00 0.00 O ATOM 467 CB GLN A 30 0.232 -7.054 4.749 1.00 0.00 C ATOM 468 CG GLN A 30 -0.140 -8.524 4.523 1.00 0.00 C ATOM 469 CD GLN A 30 -1.234 -8.700 3.469 1.00 0.00 C ATOM 470 OE1 GLN A 30 -1.483 -7.834 2.634 1.00 0.00 O ATOM 471 NE2 GLN A 30 -1.922 -9.834 3.496 1.00 0.00 N ATOM 0 H GLN A 30 1.018 -4.834 5.509 1.00 0.00 H new ATOM 0 HA GLN A 30 0.481 -7.370 6.859 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.675 -6.450 4.751 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.844 -6.707 3.917 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.748 -9.076 4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.475 -8.959 5.465 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.706 -10.545 4.194 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.667 -9.995 2.818 1.00 0.00 H new ATOM 480 N ALA A 31 3.404 -6.516 6.086 1.00 0.00 N ATOM 481 CA ALA A 31 4.778 -6.887 6.328 1.00 0.00 C ATOM 482 C ALA A 31 4.954 -7.025 7.827 1.00 0.00 C ATOM 483 O ALA A 31 5.294 -8.090 8.308 1.00 0.00 O ATOM 484 CB ALA A 31 5.743 -5.829 5.785 1.00 0.00 C ATOM 0 H ALA A 31 3.270 -5.510 5.982 1.00 0.00 H new ATOM 0 HA ALA A 31 5.003 -7.824 5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.770 -6.137 5.983 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.597 -5.721 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.550 -4.875 6.275 1.00 0.00 H new ATOM 490 N HIS A 32 4.740 -5.946 8.572 1.00 0.00 N ATOM 491 CA HIS A 32 5.114 -5.803 9.960 1.00 0.00 C ATOM 492 C HIS A 32 4.203 -6.663 10.802 1.00 0.00 C ATOM 493 O HIS A 32 4.683 -7.371 11.672 1.00 0.00 O ATOM 494 CB HIS A 32 5.005 -4.336 10.393 1.00 0.00 C ATOM 495 CG HIS A 32 6.076 -3.912 11.368 1.00 0.00 C ATOM 496 ND1 HIS A 32 6.529 -2.623 11.548 1.00 0.00 N ATOM 497 CD2 HIS A 32 6.786 -4.723 12.216 1.00 0.00 C ATOM 498 CE1 HIS A 32 7.497 -2.662 12.482 1.00 0.00 C ATOM 499 NE2 HIS A 32 7.689 -3.918 12.915 1.00 0.00 N ATOM 0 H HIS A 32 4.280 -5.114 8.201 1.00 0.00 H new ATOM 0 HA HIS A 32 6.148 -6.122 10.094 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.058 -3.700 9.509 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.027 -4.171 10.846 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.668 -5.791 12.324 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.045 -1.801 12.835 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.362 -4.225 13.617 1.00 0.00 H new ATOM 507 N SER A 33 2.898 -6.612 10.538 1.00 0.00 N ATOM 508 CA SER A 33 1.953 -7.483 11.225 1.00 0.00 C ATOM 509 C SER A 33 2.314 -8.934 10.939 1.00 0.00 C ATOM 510 O SER A 33 2.510 -9.729 11.856 1.00 0.00 O ATOM 511 CB SER A 33 0.508 -7.167 10.826 1.00 0.00 C ATOM 512 OG SER A 33 -0.389 -7.832 11.688 1.00 0.00 O ATOM 0 H SER A 33 2.476 -5.980 9.858 1.00 0.00 H new ATOM 0 HA SER A 33 2.020 -7.309 12.299 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.337 -6.091 10.870 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.331 -7.476 9.796 1.00 0.00 H new ATOM 0 HG SER A 33 -1.310 -7.623 11.426 1.00 0.00 H new ATOM 518 N ASN A 34 2.465 -9.276 9.657 1.00 0.00 N ATOM 519 CA ASN A 34 2.748 -10.660 9.283 1.00 0.00 C ATOM 520 C ASN A 34 4.071 -11.140 9.864 1.00 0.00 C ATOM 521 O ASN A 34 4.211 -12.299 10.219 1.00 0.00 O ATOM 522 CB ASN A 34 2.789 -10.819 7.766 1.00 0.00 C ATOM 523 CG ASN A 34 3.005 -12.275 7.381 1.00 0.00 C ATOM 524 OD1 ASN A 34 2.223 -13.138 7.756 1.00 0.00 O ATOM 525 ND2 ASN A 34 4.055 -12.572 6.627 1.00 0.00 N ATOM 0 H ASN A 34 2.397 -8.625 8.874 1.00 0.00 H new ATOM 0 HA ASN A 34 1.941 -11.267 9.693 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.856 -10.458 7.333 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.590 -10.206 7.353 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.225 -13.538 6.347 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.693 -11.834 6.327 1.00 0.00 H new ATOM 532 N ARG A 35 5.058 -10.255 9.944 1.00 0.00 N ATOM 533 CA ARG A 35 6.400 -10.510 10.398 1.00 0.00 C ATOM 534 C ARG A 35 6.386 -10.590 11.904 1.00 0.00 C ATOM 535 O ARG A 35 7.209 -11.293 12.446 1.00 0.00 O ATOM 536 CB ARG A 35 7.350 -9.410 9.906 1.00 0.00 C ATOM 537 CG ARG A 35 8.817 -9.691 10.242 1.00 0.00 C ATOM 538 CD ARG A 35 9.672 -8.501 9.798 1.00 0.00 C ATOM 539 NE ARG A 35 10.953 -8.477 10.515 1.00 0.00 N ATOM 540 CZ ARG A 35 11.840 -7.477 10.466 1.00 0.00 C ATOM 541 NH1 ARG A 35 11.657 -6.460 9.621 1.00 0.00 N ATOM 542 NH2 ARG A 35 12.905 -7.496 11.268 1.00 0.00 N ATOM 0 H ARG A 35 4.923 -9.281 9.674 1.00 0.00 H new ATOM 0 HA ARG A 35 6.762 -11.454 9.991 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.245 -9.303 8.826 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.057 -8.459 10.351 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.932 -9.857 11.313 1.00 0.00 H new ATOM 0 HG3 ARG A 35 9.150 -10.600 9.741 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.853 -8.559 8.725 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.132 -7.572 9.980 1.00 0.00 H new ATOM 0 HE ARG A 35 11.184 -9.284 11.094 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.840 -6.444 9.011 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.335 -5.698 9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 35 13.041 -8.272 11.916 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.583 -6.735 11.233 1.00 0.00 H new ATOM 556 N LYS A 36 5.474 -9.907 12.592 1.00 0.00 N ATOM 557 CA LYS A 36 5.333 -10.054 14.034 1.00 0.00 C ATOM 558 C LYS A 36 4.776 -11.436 14.358 1.00 0.00 C ATOM 559 O LYS A 36 5.306 -12.155 15.196 1.00 0.00 O ATOM 560 CB LYS A 36 4.483 -8.935 14.625 1.00 0.00 C ATOM 561 CG LYS A 36 4.891 -8.650 16.077 1.00 0.00 C ATOM 562 CD LYS A 36 4.105 -7.466 16.647 1.00 0.00 C ATOM 563 CE LYS A 36 4.694 -7.082 18.009 1.00 0.00 C ATOM 564 NZ LYS A 36 3.958 -5.963 18.638 1.00 0.00 N ATOM 0 H LYS A 36 4.822 -9.246 12.171 1.00 0.00 H new ATOM 0 HA LYS A 36 6.316 -9.969 14.498 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.596 -8.031 14.026 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.430 -9.213 14.586 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.715 -9.535 16.688 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.959 -8.438 16.123 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.154 -6.618 15.964 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.053 -7.729 16.753 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.671 -7.948 18.671 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.740 -6.803 17.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.390 -5.736 19.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.001 -5.128 18.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.965 -6.237 18.781 1.00 0.00 H new ATOM 578 N LEU A 37 3.699 -11.818 13.673 1.00 0.00 N ATOM 579 CA LEU A 37 3.084 -13.134 13.826 1.00 0.00 C ATOM 580 C LEU A 37 4.085 -14.232 13.484 1.00 0.00 C ATOM 581 O LEU A 37 4.239 -15.203 14.218 1.00 0.00 O ATOM 582 CB LEU A 37 1.834 -13.252 12.933 1.00 0.00 C ATOM 583 CG LEU A 37 0.533 -12.916 13.685 1.00 0.00 C ATOM 584 CD1 LEU A 37 -0.225 -11.778 12.998 1.00 0.00 C ATOM 585 CD2 LEU A 37 -0.369 -14.153 13.742 1.00 0.00 C ATOM 0 H LEU A 37 3.227 -11.221 12.994 1.00 0.00 H new ATOM 0 HA LEU A 37 2.779 -13.253 14.866 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.938 -12.583 12.079 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.769 -14.266 12.538 1.00 0.00 H new ATOM 0 HG LEU A 37 0.801 -12.600 14.693 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.139 -11.563 13.552 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.402 -10.887 12.973 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.478 -12.072 11.980 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.288 -13.909 14.275 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.612 -14.473 12.729 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.150 -14.958 14.263 1.00 0.00 H new ATOM 597 N MET A 38 4.768 -14.076 12.359 1.00 0.00 N ATOM 598 CA MET A 38 5.733 -15.036 11.855 1.00 0.00 C ATOM 599 C MET A 38 6.895 -15.122 12.824 1.00 0.00 C ATOM 600 O MET A 38 7.389 -16.205 13.122 1.00 0.00 O ATOM 601 CB MET A 38 6.221 -14.586 10.485 1.00 0.00 C ATOM 602 CG MET A 38 7.126 -15.630 9.831 1.00 0.00 C ATOM 603 SD MET A 38 7.953 -15.031 8.337 1.00 0.00 S ATOM 604 CE MET A 38 9.025 -16.457 8.028 1.00 0.00 C ATOM 0 H MET A 38 4.662 -13.258 11.759 1.00 0.00 H new ATOM 0 HA MET A 38 5.272 -16.019 11.760 1.00 0.00 H new ATOM 0 HB2 MET A 38 5.364 -14.393 9.840 1.00 0.00 H new ATOM 0 HB3 MET A 38 6.764 -13.646 10.584 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.880 -15.949 10.551 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.532 -16.509 9.581 1.00 0.00 H new ATOM 0 HE1 MET A 38 9.623 -16.276 7.135 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.685 -16.608 8.882 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.413 -17.347 7.881 1.00 0.00 H new ATOM 614 N GLU A 39 7.322 -13.961 13.312 1.00 0.00 N ATOM 615 CA GLU A 39 8.396 -13.887 14.296 1.00 0.00 C ATOM 616 C GLU A 39 7.989 -14.634 15.564 1.00 0.00 C ATOM 617 O GLU A 39 8.838 -15.209 16.240 1.00 0.00 O ATOM 618 CB GLU A 39 8.742 -12.417 14.540 1.00 0.00 C ATOM 619 CG GLU A 39 9.792 -12.124 15.610 1.00 0.00 C ATOM 620 CD GLU A 39 10.111 -10.624 15.585 1.00 0.00 C ATOM 621 OE1 GLU A 39 10.999 -10.233 14.790 1.00 0.00 O ATOM 622 OE2 GLU A 39 9.432 -9.878 16.326 1.00 0.00 O ATOM 0 H GLU A 39 6.939 -13.056 13.040 1.00 0.00 H new ATOM 0 HA GLU A 39 9.299 -14.376 13.930 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.088 -11.989 13.599 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.826 -11.893 14.811 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.422 -12.416 16.593 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.695 -12.706 15.424 1.00 0.00 H new ATOM 629 N ILE A 40 6.689 -14.664 15.877 1.00 0.00 N ATOM 630 CA ILE A 40 6.231 -15.381 17.060 1.00 0.00 C ATOM 631 C ILE A 40 6.324 -16.883 16.829 1.00 0.00 C ATOM 632 O ILE A 40 6.827 -17.617 17.676 1.00 0.00 O ATOM 633 CB ILE A 40 4.826 -14.919 17.508 1.00 0.00 C ATOM 634 CG1 ILE A 40 4.896 -14.449 18.972 1.00 0.00 C ATOM 635 CG2 ILE A 40 3.685 -15.948 17.375 1.00 0.00 C ATOM 636 CD1 ILE A 40 5.542 -15.477 19.914 1.00 0.00 C ATOM 0 H ILE A 40 5.953 -14.209 15.337 1.00 0.00 H new ATOM 0 HA ILE A 40 6.891 -15.139 17.893 1.00 0.00 H new ATOM 0 HB ILE A 40 4.566 -14.120 16.813 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.461 -13.518 19.020 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.888 -14.229 19.323 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.752 -15.503 17.721 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.581 -16.243 16.331 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.915 -16.826 17.979 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.559 -15.080 20.929 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.964 -16.401 19.895 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.562 -15.680 19.587 1.00 0.00 H new ATOM 648 N ILE A 41 5.841 -17.354 15.680 1.00 0.00 N ATOM 649 CA ILE A 41 5.830 -18.778 15.362 1.00 0.00 C ATOM 650 C ILE A 41 7.175 -19.190 14.744 1.00 0.00 C ATOM 651 O ILE A 41 7.240 -20.042 13.862 1.00 0.00 O ATOM 652 CB ILE A 41 4.578 -19.087 14.511 1.00 0.00 C ATOM 653 CG1 ILE A 41 4.218 -20.581 14.551 1.00 0.00 C ATOM 654 CG2 ILE A 41 4.696 -18.581 13.069 1.00 0.00 C ATOM 655 CD1 ILE A 41 2.793 -20.830 14.047 1.00 0.00 C ATOM 0 H ILE A 41 5.449 -16.762 14.948 1.00 0.00 H new ATOM 0 HA ILE A 41 5.742 -19.395 16.256 1.00 0.00 H new ATOM 0 HB ILE A 41 3.758 -18.533 14.968 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.924 -21.143 13.940 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.314 -20.952 15.571 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.786 -18.828 12.521 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.835 -17.500 13.073 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.550 -19.055 12.586 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.573 -21.897 14.089 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.085 -20.288 14.675 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.705 -20.482 13.018 1.00 0.00 H new HETATM 667 N NH2 A 42 8.275 -18.613 15.227 1.00 0.00 N TER 670 NH2 A 42 CONECT 154 166 CONECT 166 154 167 177 CONECT 167 166 168 170 178 CONECT 168 167 169 186 CONECT 169 168 CONECT 170 167 171 179 180 CONECT 171 170 172 173 CONECT 172 171 174 181 CONECT 173 171 175 182 CONECT 174 172 176 183 CONECT 175 173 176 184 CONECT 176 174 175 185 CONECT 177 166 CONECT 178 167 CONECT 179 170 CONECT 180 170 CONECT 181 172 CONECT 182 173 CONECT 183 174 CONECT 184 175 CONECT 185 176 CONECT 186 168 CONECT 205 222 CONECT 222 205 223 228 CONECT 223 222 224 226 227 CONECT 224 223 225 235 CONECT 225 224 CONECT 226 223 229 230 231 CONECT 227 223 232 233 234 CONECT 228 222 CONECT 229 226 CONECT 230 226 CONECT 231 226 CONECT 232 227 CONECT 233 227 CONECT 234 227 CONECT 235 224 CONECT 650 667 CONECT 667 650 END