USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 506 hydrogens (0 hets) HEADER COMPLEX (SIGNAL TRANSDUCTION/PEPTIDE) 10-OCT-94 1RLQ TITLE TWO BINDING ORIENTATIONS FOR PEPTIDES TO SRC SH3 DOMAIN: TITLE 2 DEVELOPMENT OF A GENERAL MODEL FOR SH3-LIGAND INTERACTIONS COMPND MOL_ID: 1; COMPND 2 MOLECULE: C-SRC TYROSINE KINASE SH3 DOMAIN; COMPND 3 CHAIN: C; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: PROLINE-RICH LIGAND RLP2 (RALPPLPRY); COMPND 7 CHAIN: R; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; SOURCE 3 ORGANISM_COMMON: CHICKEN; SOURCE 4 ORGANISM_TAXID: 9031; SOURCE 5 GENE: SYNTHETIC OLIGO; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PGEX-2T GENE: SYNTHETIC OLIGO; SOURCE 9 MOL_ID: 2 KEYWDS COMPLEX (SIGNAL TRANSDUCTION/PEPTIDE) EXPDTA SOLUTION NMR AUTHOR S.FENG,J.K.CHEN,H.YU,J.A.SIMON,S.L.SCHREIBER REVDAT 3 24-FEB-09 1RLQ 1 VERSN REVDAT 2 01-APR-03 1RLQ 1 JRNL REVDAT 1 07-FEB-95 1RLQ 0 JRNL AUTH S.FENG,J.K.CHEN,H.YU,J.A.SIMON,S.L.SCHREIBER JRNL TITL TWO BINDING ORIENTATIONS FOR PEPTIDES TO THE SRC JRNL TITL 2 SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR JRNL TITL 3 SH3-LIGAND INTERACTIONS. JRNL REF SCIENCE V. 266 1241 1994 JRNL REFN ISSN 0036-8075 JRNL PMID 7526465 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.YU,J.K.CHEN,S.FENG,D.C.DALGARNO,A.W.BRAUER, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL STRUCTURAL BASIS FOR THE BINDING OF PROLINE-RICH REMARK 1 TITL 2 PEPTIDES TO SH3 DOMAINS REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 76 933 1994 REMARK 1 REFN ISSN 0092-8674 REMARK 1 REFERENCE 2 REMARK 1 AUTH H.YU,M.K.ROSEN,T.B.SHIN,C.SEIDEL-DUGAN,J.S.BRUGGE, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL SOLUTION STRUCTURE OF THE SH3 DOMAIN OF SRC AND REMARK 1 TITL 2 IDENTIFICATION OF ITS LIGAND-BINDING SITE REMARK 1 REF SCIENCE V. 258 1665 1992 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1RLQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 GLY C 1 REMARK 465 ALA C 2 REMARK 465 LEU C 3 REMARK 465 ALA C 4 REMARK 465 GLY C 5 REMARK 465 GLY C 6 REMARK 465 VAL C 7 REMARK 465 THR C 8 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 TRP C 42 CG TRP C 42 CD2 -0.102 REMARK 500 HIS C 46 CG HIS C 46 ND1 -0.102 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TRP C 42 CG - CD1 - NE1 ANGL. DEV. = -6.5 DEGREES REMARK 500 TRP C 42 CD1 - NE1 - CE2 ANGL. DEV. = 6.1 DEGREES REMARK 500 TRP C 42 NE1 - CE2 - CZ2 ANGL. DEV. = 8.7 DEGREES REMARK 500 TRP C 42 NE1 - CE2 - CD2 ANGL. DEV. = -6.3 DEGREES REMARK 500 TRP C 43 CG - CD1 - NE1 ANGL. DEV. = -6.4 DEGREES REMARK 500 TRP C 43 CD1 - NE1 - CE2 ANGL. DEV. = 6.0 DEGREES REMARK 500 TRP C 43 NE1 - CE2 - CZ2 ANGL. DEV. = 8.7 DEGREES REMARK 500 TRP C 43 NE1 - CE2 - CD2 ANGL. DEV. = -6.3 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 GLU C 17 57.24 -104.64 REMARK 500 SER C 18 153.10 -45.35 REMARK 500 VAL C 35 -86.74 -112.15 REMARK 500 ASN C 37 129.54 174.75 REMARK 500 THR C 38 34.03 176.25 REMARK 500 GLU C 39 -56.44 -147.84 REMARK 500 LEU C 48 30.73 -91.82 REMARK 500 THR C 49 -70.26 -106.80 REMARK 500 LEU R 76 155.02 -42.72 REMARK 500 PRO R 77 95.63 -57.44 REMARK 500 ARG R 78 -73.36 5.20 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1RLP RELATED DB: PDB DBREF 1RLQ C 1 64 UNP P00523 SRC_CHICK 76 139 DBREF 1RLQ R 71 79 PDB 1RLQ 1RLQ 71 79 SEQRES 1 C 64 GLY ALA LEU ALA GLY GLY VAL THR THR PHE VAL ALA LEU SEQRES 2 C 64 TYR ASP TYR GLU SER ARG THR GLU THR ASP LEU SER PHE SEQRES 3 C 64 LYS LYS GLY GLU ARG LEU GLN ILE VAL ASN ASN THR GLU SEQRES 4 C 64 GLY ASP TRP TRP LEU ALA HIS SER LEU THR THR GLY GLN SEQRES 5 C 64 THR GLY TYR ILE PRO SER ASN TYR VAL ALA PRO SER SEQRES 1 R 9 ARG ALA LEU PRO PRO LEU PRO ARG TYR SHEET 1 A 2 PHE C 10 ALA C 12 0 SHEET 2 A 2 VAL C 61 PRO C 63 -1 N ALA C 62 O VAL C 11 SHEET 1 B 2 TRP C 43 SER C 47 0 SHEET 2 B 2 GLN C 52 ILE C 56 -1 N ILE C 56 O TRP C 43 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: C 58 SER OG : rot 180:sc= -0.0131 USER MOD Set 1.2: C 59 ASN : amide:sc= -0.139 K(o=-0.15,f=-2.3!) USER MOD Set 2.1: C 18 SER OG : rot -163:sc= 0.815 USER MOD Set 2.2: C 20 THR OG1 : rot 180:sc= 0.0072 USER MOD Single : C 9 THR OG1 : rot 31:sc= 0.393 USER MOD Single : C 14 TYR OH : rot 180:sc= 0 USER MOD Single : C 16 TYR OH : rot 180:sc= -0.0466 USER MOD Single : C 22 THR OG1 : rot 180:sc= 0.0291 USER MOD Single : C 25 SER OG : rot 180:sc= 0.0706 USER MOD Single : C 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 33 GLN : amide:sc= -0.935 K(o=-0.94,f=-4.3!) USER MOD Single : C 36 ASN : amide:sc= -0.274 K(o=-0.27,f=-3!) USER MOD Single : C 37 ASN : amide:sc= -6.9! C(o=-6.9!,f=-16!) USER MOD Single : C 38 THR OG1 : rot -54:sc= 0.958 USER MOD Single : C 46 HIS :FLIP no HD1:sc= -3.11 F(o=-4.7!,f=-3.1) USER MOD Single : C 47 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 50 THR OG1 : rot -84:sc= 0.0774 USER MOD Single : C 52 GLN : amide:sc= -0.084 K(o=-0.084,f=-0.63) USER MOD Single : C 53 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 TYR OH : rot 180:sc= 0 USER MOD Single : C 60 TYR OH : rot 180:sc= 0 USER MOD Single : C 64 SER OG : rot 180:sc= 0 USER MOD Single : R 79 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR C 9 5.744 2.997 -25.335 1.00 0.91 N ATOM 2 CA THR C 9 4.439 3.552 -24.877 1.00 0.80 C ATOM 3 C THR C 9 3.850 2.646 -23.795 1.00 0.59 C ATOM 4 O THR C 9 3.154 1.692 -24.083 1.00 0.73 O ATOM 5 CB THR C 9 3.472 3.623 -26.061 1.00 1.14 C ATOM 6 OG1 THR C 9 4.151 4.142 -27.195 1.00 1.49 O ATOM 7 CG2 THR C 9 2.296 4.534 -25.706 1.00 1.32 C ATOM 0 HA THR C 9 4.593 4.552 -24.471 1.00 0.80 H new ATOM 0 HB THR C 9 3.099 2.624 -26.287 1.00 1.14 H new ATOM 0 HG1 THR C 9 5.097 3.891 -27.153 1.00 1.49 H new ATOM 0 HG21 THR C 9 1.607 4.584 -26.549 1.00 1.32 H new ATOM 0 HG22 THR C 9 1.775 4.134 -24.836 1.00 1.32 H new ATOM 0 HG23 THR C 9 2.666 5.534 -25.479 1.00 1.32 H new ATOM 14 N PHE C 10 4.121 2.933 -22.551 1.00 0.45 N ATOM 15 CA PHE C 10 3.574 2.084 -21.456 1.00 0.32 C ATOM 16 C PHE C 10 2.259 2.687 -20.954 1.00 0.35 C ATOM 17 O PHE C 10 1.867 3.764 -21.358 1.00 0.42 O ATOM 18 CB PHE C 10 4.579 2.022 -20.306 1.00 0.38 C ATOM 19 CG PHE C 10 5.641 0.964 -20.610 1.00 0.34 C ATOM 20 CD1 PHE C 10 6.390 1.039 -21.770 1.00 1.21 C ATOM 21 CD2 PHE C 10 5.866 -0.080 -19.730 1.00 1.24 C ATOM 22 CE1 PHE C 10 7.349 0.086 -22.045 1.00 1.21 C ATOM 23 CE2 PHE C 10 6.825 -1.033 -20.007 1.00 1.27 C ATOM 24 CZ PHE C 10 7.566 -0.950 -21.164 1.00 0.45 C ATOM 0 H PHE C 10 4.697 3.718 -22.246 1.00 0.45 H new ATOM 0 HA PHE C 10 3.393 1.077 -21.832 1.00 0.32 H new ATOM 0 HB2 PHE C 10 5.050 2.995 -20.168 1.00 0.38 H new ATOM 0 HB3 PHE C 10 4.067 1.781 -19.375 1.00 0.38 H new ATOM 0 HD1 PHE C 10 6.223 1.849 -22.465 1.00 1.21 H new ATOM 0 HD2 PHE C 10 5.287 -0.149 -18.821 1.00 1.24 H new ATOM 0 HE1 PHE C 10 7.930 0.153 -22.953 1.00 1.21 H new ATOM 0 HE2 PHE C 10 6.994 -1.845 -19.315 1.00 1.27 H new ATOM 0 HZ PHE C 10 8.316 -1.696 -21.381 1.00 0.45 H new ATOM 34 N VAL C 11 1.575 2.006 -20.072 1.00 0.39 N ATOM 35 CA VAL C 11 0.287 2.550 -19.552 1.00 0.46 C ATOM 36 C VAL C 11 0.241 2.402 -18.029 1.00 0.43 C ATOM 37 O VAL C 11 0.640 1.394 -17.481 1.00 0.52 O ATOM 38 CB VAL C 11 -0.879 1.778 -20.170 1.00 0.53 C ATOM 39 CG1 VAL C 11 -2.197 2.430 -19.750 1.00 0.78 C ATOM 40 CG2 VAL C 11 -0.760 1.808 -21.695 1.00 0.62 C ATOM 0 H VAL C 11 1.851 1.101 -19.691 1.00 0.39 H new ATOM 0 HA VAL C 11 0.210 3.605 -19.816 1.00 0.46 H new ATOM 0 HB VAL C 11 -0.856 0.744 -19.824 1.00 0.53 H new ATOM 0 HG11 VAL C 11 -3.030 1.882 -20.189 1.00 0.78 H new ATOM 0 HG12 VAL C 11 -2.282 2.411 -18.664 1.00 0.78 H new ATOM 0 HG13 VAL C 11 -2.219 3.463 -20.098 1.00 0.78 H new ATOM 0 HG21 VAL C 11 -1.591 1.258 -22.136 1.00 0.62 H new ATOM 0 HG22 VAL C 11 -0.784 2.841 -22.042 1.00 0.62 H new ATOM 0 HG23 VAL C 11 0.181 1.347 -21.996 1.00 0.62 H new ATOM 50 N ALA C 12 -0.254 3.395 -17.342 1.00 0.43 N ATOM 51 CA ALA C 12 -0.325 3.310 -15.856 1.00 0.41 C ATOM 52 C ALA C 12 -1.390 2.290 -15.448 1.00 0.42 C ATOM 53 O ALA C 12 -2.574 2.556 -15.501 1.00 0.78 O ATOM 54 CB ALA C 12 -0.686 4.682 -15.282 1.00 0.49 C ATOM 0 H ALA C 12 -0.612 4.261 -17.745 1.00 0.43 H new ATOM 0 HA ALA C 12 0.643 2.996 -15.467 1.00 0.41 H new ATOM 0 HB1 ALA C 12 -0.738 4.619 -14.195 1.00 0.49 H new ATOM 0 HB2 ALA C 12 0.075 5.408 -15.568 1.00 0.49 H new ATOM 0 HB3 ALA C 12 -1.653 4.997 -15.674 1.00 0.49 H new ATOM 60 N LEU C 13 -0.975 1.122 -15.042 1.00 0.41 N ATOM 61 CA LEU C 13 -1.955 0.080 -14.629 1.00 0.48 C ATOM 62 C LEU C 13 -2.529 0.432 -13.258 1.00 0.46 C ATOM 63 O LEU C 13 -3.596 -0.015 -12.888 1.00 0.67 O ATOM 64 CB LEU C 13 -1.248 -1.272 -14.530 1.00 0.58 C ATOM 65 CG LEU C 13 -1.035 -1.852 -15.927 1.00 0.61 C ATOM 66 CD1 LEU C 13 -0.336 -3.206 -15.802 1.00 0.73 C ATOM 67 CD2 LEU C 13 -2.388 -2.036 -16.615 1.00 0.69 C ATOM 0 H LEU C 13 0.004 0.844 -14.978 1.00 0.41 H new ATOM 0 HA LEU C 13 -2.756 0.030 -15.366 1.00 0.48 H new ATOM 0 HB2 LEU C 13 -0.289 -1.154 -14.026 1.00 0.58 H new ATOM 0 HB3 LEU C 13 -1.842 -1.960 -13.928 1.00 0.58 H new ATOM 0 HG LEU C 13 -0.421 -1.174 -16.519 1.00 0.61 H new ATOM 0 HD11 LEU C 13 -0.180 -3.628 -16.795 1.00 0.73 H new ATOM 0 HD12 LEU C 13 0.627 -3.074 -15.308 1.00 0.73 H new ATOM 0 HD13 LEU C 13 -0.956 -3.883 -15.214 1.00 0.73 H new ATOM 0 HD21 LEU C 13 -2.236 -2.450 -17.612 1.00 0.69 H new ATOM 0 HD22 LEU C 13 -3.004 -2.718 -16.029 1.00 0.69 H new ATOM 0 HD23 LEU C 13 -2.890 -1.072 -16.695 1.00 0.69 H new ATOM 79 N TYR C 14 -1.829 1.228 -12.497 1.00 0.41 N ATOM 80 CA TYR C 14 -2.344 1.599 -11.150 1.00 0.47 C ATOM 81 C TYR C 14 -2.229 3.108 -10.932 1.00 0.45 C ATOM 82 O TYR C 14 -1.436 3.779 -11.562 1.00 0.54 O ATOM 83 CB TYR C 14 -1.524 0.868 -10.095 1.00 0.54 C ATOM 84 CG TYR C 14 -1.713 -0.635 -10.277 1.00 0.51 C ATOM 85 CD1 TYR C 14 -1.268 -1.256 -11.422 1.00 1.22 C ATOM 86 CD2 TYR C 14 -2.338 -1.385 -9.308 1.00 1.39 C ATOM 87 CE1 TYR C 14 -1.445 -2.611 -11.599 1.00 1.31 C ATOM 88 CE2 TYR C 14 -2.516 -2.743 -9.481 1.00 1.52 C ATOM 89 CZ TYR C 14 -2.070 -3.367 -10.630 1.00 0.93 C ATOM 90 OH TYR C 14 -2.250 -4.724 -10.806 1.00 1.22 O ATOM 0 H TYR C 14 -0.928 1.635 -12.748 1.00 0.41 H new ATOM 0 HA TYR C 14 -3.394 1.317 -11.074 1.00 0.47 H new ATOM 0 HB2 TYR C 14 -0.470 1.130 -10.189 1.00 0.54 H new ATOM 0 HB3 TYR C 14 -1.840 1.170 -9.096 1.00 0.54 H new ATOM 0 HD1 TYR C 14 -0.776 -0.676 -12.189 1.00 1.22 H new ATOM 0 HD2 TYR C 14 -2.692 -0.908 -8.406 1.00 1.39 H new ATOM 0 HE1 TYR C 14 -1.092 -3.084 -12.503 1.00 1.31 H new ATOM 0 HE2 TYR C 14 -3.007 -3.322 -8.713 1.00 1.52 H new ATOM 0 HH TYR C 14 -2.707 -5.098 -10.024 1.00 1.22 H new ATOM 100 N ASP C 15 -3.015 3.645 -10.038 1.00 0.43 N ATOM 101 CA ASP C 15 -2.957 5.110 -9.772 1.00 0.46 C ATOM 102 C ASP C 15 -1.769 5.403 -8.855 1.00 0.44 C ATOM 103 O ASP C 15 -1.814 5.152 -7.667 1.00 0.55 O ATOM 104 CB ASP C 15 -4.253 5.560 -9.091 1.00 0.57 C ATOM 105 CG ASP C 15 -5.415 4.682 -9.560 1.00 1.53 C ATOM 106 OD1 ASP C 15 -5.740 4.742 -10.734 1.00 2.30 O ATOM 107 OD2 ASP C 15 -5.960 3.966 -8.737 1.00 2.24 O ATOM 0 H ASP C 15 -3.696 3.130 -9.480 1.00 0.43 H new ATOM 0 HA ASP C 15 -2.840 5.650 -10.711 1.00 0.46 H new ATOM 0 HB2 ASP C 15 -4.148 5.493 -8.008 1.00 0.57 H new ATOM 0 HB3 ASP C 15 -4.456 6.605 -9.328 1.00 0.57 H new ATOM 112 N TYR C 16 -0.705 5.934 -9.393 1.00 0.41 N ATOM 113 CA TYR C 16 0.481 6.239 -8.545 1.00 0.41 C ATOM 114 C TYR C 16 0.274 7.576 -7.832 1.00 0.46 C ATOM 115 O TYR C 16 0.143 8.610 -8.457 1.00 0.45 O ATOM 116 CB TYR C 16 1.733 6.316 -9.421 1.00 0.38 C ATOM 117 CG TYR C 16 2.957 6.596 -8.544 1.00 0.37 C ATOM 118 CD1 TYR C 16 2.975 6.209 -7.219 1.00 0.86 C ATOM 119 CD2 TYR C 16 4.060 7.242 -9.065 1.00 0.89 C ATOM 120 CE1 TYR C 16 4.078 6.463 -6.429 1.00 0.85 C ATOM 121 CE2 TYR C 16 5.163 7.496 -8.275 1.00 0.93 C ATOM 122 CZ TYR C 16 5.180 7.108 -6.951 1.00 0.43 C ATOM 123 OH TYR C 16 6.283 7.360 -6.161 1.00 0.48 O ATOM 0 H TYR C 16 -0.606 6.169 -10.381 1.00 0.41 H new ATOM 0 HA TYR C 16 0.605 5.449 -7.804 1.00 0.41 H new ATOM 0 HB2 TYR C 16 1.868 5.380 -9.963 1.00 0.38 H new ATOM 0 HB3 TYR C 16 1.620 7.103 -10.167 1.00 0.38 H new ATOM 0 HD1 TYR C 16 2.119 5.703 -6.797 1.00 0.86 H new ATOM 0 HD2 TYR C 16 4.060 7.551 -10.100 1.00 0.89 H new ATOM 0 HE1 TYR C 16 4.078 6.154 -5.394 1.00 0.85 H new ATOM 0 HE2 TYR C 16 6.019 8.002 -8.696 1.00 0.93 H new ATOM 0 HH TYR C 16 6.967 7.821 -6.691 1.00 0.48 H new ATOM 133 N GLU C 17 0.247 7.563 -6.528 1.00 0.56 N ATOM 134 CA GLU C 17 0.050 8.831 -5.771 1.00 0.65 C ATOM 135 C GLU C 17 1.386 9.272 -5.170 1.00 0.77 C ATOM 136 O GLU C 17 1.515 9.445 -3.975 1.00 0.91 O ATOM 137 CB GLU C 17 -0.966 8.606 -4.650 1.00 0.74 C ATOM 138 CG GLU C 17 -2.248 9.379 -4.963 1.00 1.72 C ATOM 139 CD GLU C 17 -3.292 9.096 -3.880 1.00 2.10 C ATOM 140 OE1 GLU C 17 -2.985 8.342 -2.972 1.00 2.54 O ATOM 141 OE2 GLU C 17 -4.380 9.639 -3.978 1.00 2.60 O ATOM 0 H GLU C 17 0.353 6.727 -5.953 1.00 0.56 H new ATOM 0 HA GLU C 17 -0.322 9.604 -6.444 1.00 0.65 H new ATOM 0 HB2 GLU C 17 -1.185 7.543 -4.550 1.00 0.74 H new ATOM 0 HB3 GLU C 17 -0.552 8.937 -3.697 1.00 0.74 H new ATOM 0 HG2 GLU C 17 -2.038 10.448 -5.011 1.00 1.72 H new ATOM 0 HG3 GLU C 17 -2.633 9.086 -5.940 1.00 1.72 H new ATOM 148 N SER C 18 2.382 9.454 -5.993 1.00 0.82 N ATOM 149 CA SER C 18 3.712 9.882 -5.476 1.00 1.01 C ATOM 150 C SER C 18 3.530 11.017 -4.467 1.00 1.07 C ATOM 151 O SER C 18 2.573 11.764 -4.522 1.00 1.08 O ATOM 152 CB SER C 18 4.575 10.372 -6.639 1.00 1.13 C ATOM 153 OG SER C 18 5.576 11.252 -6.148 1.00 1.89 O ATOM 0 H SER C 18 2.332 9.324 -7.003 1.00 0.82 H new ATOM 0 HA SER C 18 4.199 9.038 -4.988 1.00 1.01 H new ATOM 0 HB2 SER C 18 5.037 9.524 -7.145 1.00 1.13 H new ATOM 0 HB3 SER C 18 3.955 10.884 -7.375 1.00 1.13 H new ATOM 0 HG SER C 18 5.948 11.771 -6.891 1.00 1.89 H new ATOM 159 N ARG C 19 4.444 11.153 -3.546 1.00 1.22 N ATOM 160 CA ARG C 19 4.328 12.238 -2.532 1.00 1.35 C ATOM 161 C ARG C 19 5.588 13.103 -2.570 1.00 1.36 C ATOM 162 O ARG C 19 5.800 13.947 -1.721 1.00 1.61 O ATOM 163 CB ARG C 19 4.175 11.623 -1.139 1.00 1.61 C ATOM 164 CG ARG C 19 2.768 11.040 -0.987 1.00 1.87 C ATOM 165 CD ARG C 19 2.860 9.641 -0.376 1.00 2.55 C ATOM 166 NE ARG C 19 2.023 9.580 0.855 1.00 3.13 N ATOM 167 CZ ARG C 19 2.196 8.615 1.717 1.00 3.72 C ATOM 168 NH1 ARG C 19 3.108 7.703 1.507 1.00 3.99 N ATOM 169 NH2 ARG C 19 1.459 8.563 2.793 1.00 4.48 N ATOM 0 H ARG C 19 5.267 10.558 -3.452 1.00 1.22 H new ATOM 0 HA ARG C 19 3.455 12.852 -2.755 1.00 1.35 H new ATOM 0 HB2 ARG C 19 4.921 10.842 -0.991 1.00 1.61 H new ATOM 0 HB3 ARG C 19 4.350 12.380 -0.375 1.00 1.61 H new ATOM 0 HG2 ARG C 19 2.161 11.686 -0.353 1.00 1.87 H new ATOM 0 HG3 ARG C 19 2.275 10.993 -1.958 1.00 1.87 H new ATOM 0 HD2 ARG C 19 2.522 8.895 -1.096 1.00 2.55 H new ATOM 0 HD3 ARG C 19 3.897 9.405 -0.136 1.00 2.55 H new ATOM 0 HE ARG C 19 1.314 10.293 1.025 1.00 3.13 H new ATOM 0 HH11 ARG C 19 3.687 7.744 0.668 1.00 3.99 H new ATOM 0 HH12 ARG C 19 3.241 6.950 2.182 1.00 3.99 H new ATOM 0 HH21 ARG C 19 0.749 9.276 2.960 1.00 4.48 H new ATOM 0 HH22 ARG C 19 1.593 7.809 3.467 1.00 4.48 H new ATOM 183 N THR C 20 6.428 12.900 -3.548 1.00 1.33 N ATOM 184 CA THR C 20 7.674 13.710 -3.640 1.00 1.46 C ATOM 185 C THR C 20 7.589 14.640 -4.852 1.00 1.19 C ATOM 186 O THR C 20 6.707 14.519 -5.679 1.00 1.22 O ATOM 187 CB THR C 20 8.878 12.777 -3.795 1.00 1.77 C ATOM 188 OG1 THR C 20 8.548 11.728 -4.695 1.00 2.31 O ATOM 189 CG2 THR C 20 9.247 12.187 -2.433 1.00 2.45 C ATOM 0 H THR C 20 6.305 12.208 -4.287 1.00 1.33 H new ATOM 0 HA THR C 20 7.789 14.305 -2.734 1.00 1.46 H new ATOM 0 HB THR C 20 9.726 13.339 -4.186 1.00 1.77 H new ATOM 0 HG1 THR C 20 9.318 11.130 -4.797 1.00 2.31 H new ATOM 0 HG21 THR C 20 10.104 11.523 -2.544 1.00 2.45 H new ATOM 0 HG22 THR C 20 9.499 12.993 -1.744 1.00 2.45 H new ATOM 0 HG23 THR C 20 8.401 11.624 -2.039 1.00 2.45 H new ATOM 197 N GLU C 21 8.500 15.567 -4.964 1.00 1.37 N ATOM 198 CA GLU C 21 8.472 16.504 -6.121 1.00 1.52 C ATOM 199 C GLU C 21 9.296 15.926 -7.274 1.00 1.33 C ATOM 200 O GLU C 21 9.474 16.557 -8.297 1.00 1.84 O ATOM 201 CB GLU C 21 9.066 17.847 -5.696 1.00 2.07 C ATOM 202 CG GLU C 21 7.956 18.743 -5.142 1.00 2.42 C ATOM 203 CD GLU C 21 8.577 19.997 -4.523 1.00 3.02 C ATOM 204 OE1 GLU C 21 9.733 20.263 -4.806 1.00 3.47 O ATOM 205 OE2 GLU C 21 7.885 20.670 -3.777 1.00 3.53 O ATOM 0 H GLU C 21 9.263 15.716 -4.304 1.00 1.37 H new ATOM 0 HA GLU C 21 7.442 16.644 -6.449 1.00 1.52 H new ATOM 0 HB2 GLU C 21 9.836 17.693 -4.940 1.00 2.07 H new ATOM 0 HB3 GLU C 21 9.547 18.330 -6.547 1.00 2.07 H new ATOM 0 HG2 GLU C 21 7.266 19.021 -5.939 1.00 2.42 H new ATOM 0 HG3 GLU C 21 7.377 18.203 -4.393 1.00 2.42 H new ATOM 212 N THR C 22 9.800 14.732 -7.120 1.00 0.98 N ATOM 213 CA THR C 22 10.611 14.122 -8.211 1.00 0.93 C ATOM 214 C THR C 22 9.730 13.196 -9.052 1.00 0.87 C ATOM 215 O THR C 22 9.567 13.389 -10.241 1.00 1.36 O ATOM 216 CB THR C 22 11.760 13.314 -7.602 1.00 0.98 C ATOM 217 OG1 THR C 22 11.721 13.433 -6.188 1.00 1.17 O ATOM 218 CG2 THR C 22 13.096 13.846 -8.125 1.00 1.21 C ATOM 0 H THR C 22 9.685 14.154 -6.288 1.00 0.98 H new ATOM 0 HA THR C 22 11.014 14.912 -8.845 1.00 0.93 H new ATOM 0 HB THR C 22 11.656 12.266 -7.882 1.00 0.98 H new ATOM 0 HG1 THR C 22 12.455 12.915 -5.796 1.00 1.17 H new ATOM 0 HG21 THR C 22 13.913 13.269 -7.690 1.00 1.21 H new ATOM 0 HG22 THR C 22 13.124 13.754 -9.211 1.00 1.21 H new ATOM 0 HG23 THR C 22 13.204 14.894 -7.847 1.00 1.21 H new ATOM 226 N ASP C 23 9.160 12.190 -8.448 1.00 0.60 N ATOM 227 CA ASP C 23 8.292 11.256 -9.220 1.00 0.50 C ATOM 228 C ASP C 23 6.938 11.915 -9.491 1.00 0.58 C ATOM 229 O ASP C 23 6.351 12.531 -8.623 1.00 0.72 O ATOM 230 CB ASP C 23 8.078 9.973 -8.413 1.00 0.51 C ATOM 231 CG ASP C 23 9.368 9.605 -7.679 1.00 0.67 C ATOM 232 OD1 ASP C 23 10.418 9.668 -8.298 1.00 1.48 O ATOM 233 OD2 ASP C 23 9.285 9.265 -6.511 1.00 1.03 O ATOM 0 H ASP C 23 9.257 11.974 -7.456 1.00 0.60 H new ATOM 0 HA ASP C 23 8.775 11.017 -10.167 1.00 0.50 H new ATOM 0 HB2 ASP C 23 7.268 10.113 -7.697 1.00 0.51 H new ATOM 0 HB3 ASP C 23 7.781 9.160 -9.076 1.00 0.51 H new ATOM 238 N LEU C 24 6.435 11.789 -10.689 1.00 0.61 N ATOM 239 CA LEU C 24 5.119 12.409 -11.015 1.00 0.74 C ATOM 240 C LEU C 24 3.999 11.412 -10.717 1.00 0.67 C ATOM 241 O LEU C 24 4.051 10.267 -11.119 1.00 1.00 O ATOM 242 CB LEU C 24 5.079 12.782 -12.498 1.00 0.90 C ATOM 243 CG LEU C 24 6.110 13.877 -12.778 1.00 0.85 C ATOM 244 CD1 LEU C 24 6.161 14.157 -14.282 1.00 1.43 C ATOM 245 CD2 LEU C 24 5.712 15.154 -12.036 1.00 1.39 C ATOM 0 H LEU C 24 6.878 11.284 -11.456 1.00 0.61 H new ATOM 0 HA LEU C 24 4.984 13.306 -10.410 1.00 0.74 H new ATOM 0 HB2 LEU C 24 5.289 11.905 -13.110 1.00 0.90 H new ATOM 0 HB3 LEU C 24 4.082 13.129 -12.770 1.00 0.90 H new ATOM 0 HG LEU C 24 7.091 13.548 -12.436 1.00 0.85 H new ATOM 0 HD11 LEU C 24 6.895 14.937 -14.482 1.00 1.43 H new ATOM 0 HD12 LEU C 24 6.444 13.248 -14.812 1.00 1.43 H new ATOM 0 HD13 LEU C 24 5.180 14.486 -14.624 1.00 1.43 H new ATOM 0 HD21 LEU C 24 6.446 15.934 -12.235 1.00 1.39 H new ATOM 0 HD22 LEU C 24 4.731 15.483 -12.378 1.00 1.39 H new ATOM 0 HD23 LEU C 24 5.675 14.956 -10.965 1.00 1.39 H new ATOM 257 N SER C 25 2.985 11.836 -10.015 1.00 0.57 N ATOM 258 CA SER C 25 1.864 10.910 -9.695 1.00 0.53 C ATOM 259 C SER C 25 0.923 10.825 -10.897 1.00 0.54 C ATOM 260 O SER C 25 0.626 11.816 -11.534 1.00 0.67 O ATOM 261 CB SER C 25 1.096 11.436 -8.482 1.00 0.63 C ATOM 262 OG SER C 25 1.748 12.591 -7.975 1.00 0.74 O ATOM 0 H SER C 25 2.885 12.783 -9.650 1.00 0.57 H new ATOM 0 HA SER C 25 2.261 9.920 -9.469 1.00 0.53 H new ATOM 0 HB2 SER C 25 0.071 11.678 -8.764 1.00 0.63 H new ATOM 0 HB3 SER C 25 1.042 10.668 -7.711 1.00 0.63 H new ATOM 0 HG SER C 25 1.256 12.930 -7.198 1.00 0.74 H new ATOM 268 N PHE C 26 0.450 9.652 -11.215 1.00 0.45 N ATOM 269 CA PHE C 26 -0.471 9.517 -12.378 1.00 0.47 C ATOM 270 C PHE C 26 -1.656 8.629 -12.002 1.00 0.46 C ATOM 271 O PHE C 26 -1.741 8.118 -10.902 1.00 0.45 O ATOM 272 CB PHE C 26 0.276 8.889 -13.556 1.00 0.44 C ATOM 273 CG PHE C 26 1.026 7.643 -13.083 1.00 0.36 C ATOM 274 CD1 PHE C 26 0.402 6.410 -13.091 1.00 1.17 C ATOM 275 CD2 PHE C 26 2.335 7.733 -12.648 1.00 1.24 C ATOM 276 CE1 PHE C 26 1.078 5.282 -12.670 1.00 1.19 C ATOM 277 CE2 PHE C 26 3.010 6.605 -12.227 1.00 1.24 C ATOM 278 CZ PHE C 26 2.381 5.380 -12.238 1.00 0.41 C ATOM 0 H PHE C 26 0.660 8.784 -10.722 1.00 0.45 H new ATOM 0 HA PHE C 26 -0.834 10.505 -12.660 1.00 0.47 H new ATOM 0 HB2 PHE C 26 -0.427 8.625 -14.346 1.00 0.44 H new ATOM 0 HB3 PHE C 26 0.977 9.608 -13.980 1.00 0.44 H new ATOM 0 HD1 PHE C 26 -0.621 6.328 -13.429 1.00 1.17 H new ATOM 0 HD2 PHE C 26 2.832 8.692 -12.637 1.00 1.24 H new ATOM 0 HE1 PHE C 26 0.584 4.322 -12.680 1.00 1.19 H new ATOM 0 HE2 PHE C 26 4.033 6.683 -11.889 1.00 1.24 H new ATOM 0 HZ PHE C 26 2.909 4.498 -11.908 1.00 0.41 H new ATOM 288 N LYS C 27 -2.569 8.441 -12.913 1.00 0.49 N ATOM 289 CA LYS C 27 -3.755 7.588 -12.620 1.00 0.51 C ATOM 290 C LYS C 27 -3.826 6.449 -13.639 1.00 0.48 C ATOM 291 O LYS C 27 -3.011 6.352 -14.535 1.00 0.58 O ATOM 292 CB LYS C 27 -5.027 8.432 -12.713 1.00 0.61 C ATOM 293 CG LYS C 27 -5.264 9.146 -11.381 1.00 1.52 C ATOM 294 CD LYS C 27 -6.758 9.436 -11.215 1.00 1.96 C ATOM 295 CE LYS C 27 -7.244 10.298 -12.381 1.00 2.35 C ATOM 296 NZ LYS C 27 -8.694 10.596 -12.207 1.00 2.79 N ATOM 0 H LYS C 27 -2.545 8.842 -13.850 1.00 0.49 H new ATOM 0 HA LYS C 27 -3.666 7.175 -11.615 1.00 0.51 H new ATOM 0 HB2 LYS C 27 -4.934 9.162 -13.517 1.00 0.61 H new ATOM 0 HB3 LYS C 27 -5.880 7.798 -12.955 1.00 0.61 H new ATOM 0 HG2 LYS C 27 -4.909 8.527 -10.557 1.00 1.52 H new ATOM 0 HG3 LYS C 27 -4.697 10.076 -11.349 1.00 1.52 H new ATOM 0 HD2 LYS C 27 -7.319 8.502 -11.181 1.00 1.96 H new ATOM 0 HD3 LYS C 27 -6.937 9.949 -10.270 1.00 1.96 H new ATOM 0 HE2 LYS C 27 -6.674 11.226 -12.424 1.00 2.35 H new ATOM 0 HE3 LYS C 27 -7.079 9.778 -13.325 1.00 2.35 H new ATOM 0 HZ1 LYS C 27 -9.025 11.182 -13.000 1.00 2.79 H new ATOM 0 HZ2 LYS C 27 -9.231 9.706 -12.186 1.00 2.79 H new ATOM 0 HZ3 LYS C 27 -8.838 11.108 -11.313 1.00 2.79 H new ATOM 310 N LYS C 28 -4.797 5.587 -13.511 1.00 0.49 N ATOM 311 CA LYS C 28 -4.921 4.455 -14.472 1.00 0.51 C ATOM 312 C LYS C 28 -5.510 4.970 -15.789 1.00 0.52 C ATOM 313 O LYS C 28 -6.450 5.740 -15.801 1.00 0.71 O ATOM 314 CB LYS C 28 -5.840 3.383 -13.876 1.00 0.57 C ATOM 315 CG LYS C 28 -6.313 2.430 -14.977 1.00 0.69 C ATOM 316 CD LYS C 28 -7.098 1.275 -14.349 1.00 1.38 C ATOM 317 CE LYS C 28 -8.551 1.325 -14.827 1.00 1.77 C ATOM 318 NZ LYS C 28 -9.291 0.149 -14.290 1.00 2.29 N ATOM 0 H LYS C 28 -5.510 5.618 -12.782 1.00 0.49 H new ATOM 0 HA LYS C 28 -3.939 4.023 -14.662 1.00 0.51 H new ATOM 0 HB2 LYS C 28 -5.310 2.826 -13.104 1.00 0.57 H new ATOM 0 HB3 LYS C 28 -6.699 3.853 -13.397 1.00 0.57 H new ATOM 0 HG2 LYS C 28 -6.940 2.964 -15.691 1.00 0.69 H new ATOM 0 HG3 LYS C 28 -5.457 2.044 -15.531 1.00 0.69 H new ATOM 0 HD2 LYS C 28 -6.646 0.322 -14.624 1.00 1.38 H new ATOM 0 HD3 LYS C 28 -7.059 1.344 -13.262 1.00 1.38 H new ATOM 0 HE2 LYS C 28 -9.023 2.249 -14.493 1.00 1.77 H new ATOM 0 HE3 LYS C 28 -8.587 1.324 -15.916 1.00 1.77 H new ATOM 0 HZ1 LYS C 28 -10.279 0.182 -14.615 1.00 2.29 H new ATOM 0 HZ2 LYS C 28 -8.844 -0.727 -14.630 1.00 2.29 H new ATOM 0 HZ3 LYS C 28 -9.267 0.169 -13.250 1.00 2.29 H new ATOM 332 N GLY C 29 -4.964 4.549 -16.897 1.00 0.55 N ATOM 333 CA GLY C 29 -5.490 5.013 -18.211 1.00 0.64 C ATOM 334 C GLY C 29 -4.582 6.112 -18.764 1.00 0.58 C ATOM 335 O GLY C 29 -4.693 6.506 -19.908 1.00 0.64 O ATOM 0 H GLY C 29 -4.176 3.903 -16.949 1.00 0.55 H new ATOM 0 HA2 GLY C 29 -5.537 4.179 -18.911 1.00 0.64 H new ATOM 0 HA3 GLY C 29 -6.506 5.390 -18.095 1.00 0.64 H new ATOM 339 N GLU C 30 -3.683 6.611 -17.961 1.00 0.58 N ATOM 340 CA GLU C 30 -2.769 7.685 -18.442 1.00 0.57 C ATOM 341 C GLU C 30 -1.552 7.054 -19.122 1.00 0.47 C ATOM 342 O GLU C 30 -0.922 6.164 -18.586 1.00 0.50 O ATOM 343 CB GLU C 30 -2.308 8.531 -17.254 1.00 0.66 C ATOM 344 CG GLU C 30 -1.282 9.561 -17.730 1.00 0.74 C ATOM 345 CD GLU C 30 -1.411 10.834 -16.890 1.00 1.07 C ATOM 346 OE1 GLU C 30 -1.753 10.719 -15.725 1.00 1.55 O ATOM 347 OE2 GLU C 30 -1.165 11.901 -17.427 1.00 1.73 O ATOM 0 H GLU C 30 -3.542 6.322 -16.993 1.00 0.58 H new ATOM 0 HA GLU C 30 -3.296 8.317 -19.156 1.00 0.57 H new ATOM 0 HB2 GLU C 30 -3.161 9.035 -16.800 1.00 0.66 H new ATOM 0 HB3 GLU C 30 -1.869 7.892 -16.487 1.00 0.66 H new ATOM 0 HG2 GLU C 30 -0.275 9.154 -17.642 1.00 0.74 H new ATOM 0 HG3 GLU C 30 -1.442 9.790 -18.784 1.00 0.74 H new ATOM 354 N ARG C 31 -1.219 7.507 -20.299 1.00 0.53 N ATOM 355 CA ARG C 31 -0.043 6.934 -21.012 1.00 0.51 C ATOM 356 C ARG C 31 1.237 7.600 -20.503 1.00 0.48 C ATOM 357 O ARG C 31 1.228 8.736 -20.073 1.00 0.61 O ATOM 358 CB ARG C 31 -0.184 7.187 -22.515 1.00 0.61 C ATOM 359 CG ARG C 31 -1.622 6.899 -22.951 1.00 0.90 C ATOM 360 CD ARG C 31 -1.811 7.339 -24.405 1.00 1.38 C ATOM 361 NE ARG C 31 -3.077 6.763 -24.939 1.00 1.88 N ATOM 362 CZ ARG C 31 -3.137 5.501 -25.270 1.00 2.67 C ATOM 363 NH1 ARG C 31 -2.085 4.737 -25.139 1.00 3.15 N ATOM 364 NH2 ARG C 31 -4.249 5.002 -25.736 1.00 3.46 N ATOM 0 H ARG C 31 -1.710 8.249 -20.798 1.00 0.53 H new ATOM 0 HA ARG C 31 0.006 5.861 -20.826 1.00 0.51 H new ATOM 0 HB2 ARG C 31 0.077 8.220 -22.746 1.00 0.61 H new ATOM 0 HB3 ARG C 31 0.508 6.552 -23.068 1.00 0.61 H new ATOM 0 HG2 ARG C 31 -1.838 5.835 -22.851 1.00 0.90 H new ATOM 0 HG3 ARG C 31 -2.322 7.429 -22.305 1.00 0.90 H new ATOM 0 HD2 ARG C 31 -1.840 8.427 -24.466 1.00 1.38 H new ATOM 0 HD3 ARG C 31 -0.966 7.009 -25.009 1.00 1.38 H new ATOM 0 HE ARG C 31 -3.900 7.356 -25.046 1.00 1.88 H new ATOM 0 HH11 ARG C 31 -1.214 5.126 -24.777 1.00 3.15 H new ATOM 0 HH12 ARG C 31 -2.135 3.752 -25.398 1.00 3.15 H new ATOM 0 HH21 ARG C 31 -5.070 5.597 -25.842 1.00 3.46 H new ATOM 0 HH22 ARG C 31 -4.297 4.017 -25.995 1.00 3.46 H new ATOM 378 N LEU C 32 2.339 6.901 -20.545 1.00 0.41 N ATOM 379 CA LEU C 32 3.618 7.496 -20.063 1.00 0.44 C ATOM 380 C LEU C 32 4.756 7.078 -20.996 1.00 0.41 C ATOM 381 O LEU C 32 4.993 5.907 -21.215 1.00 0.53 O ATOM 382 CB LEU C 32 3.914 7.000 -18.645 1.00 0.53 C ATOM 383 CG LEU C 32 2.863 7.554 -17.680 1.00 0.56 C ATOM 384 CD1 LEU C 32 2.262 6.406 -16.867 1.00 0.74 C ATOM 385 CD2 LEU C 32 3.520 8.560 -16.732 1.00 0.67 C ATOM 0 H LEU C 32 2.409 5.944 -20.892 1.00 0.41 H new ATOM 0 HA LEU C 32 3.532 8.583 -20.055 1.00 0.44 H new ATOM 0 HB2 LEU C 32 3.907 5.910 -18.621 1.00 0.53 H new ATOM 0 HB3 LEU C 32 4.910 7.319 -18.337 1.00 0.53 H new ATOM 0 HG LEU C 32 2.075 8.050 -18.247 1.00 0.56 H new ATOM 0 HD11 LEU C 32 1.513 6.800 -16.180 1.00 0.74 H new ATOM 0 HD12 LEU C 32 1.794 5.689 -17.541 1.00 0.74 H new ATOM 0 HD13 LEU C 32 3.050 5.910 -16.300 1.00 0.74 H new ATOM 0 HD21 LEU C 32 2.772 8.955 -16.045 1.00 0.67 H new ATOM 0 HD22 LEU C 32 4.308 8.065 -16.165 1.00 0.67 H new ATOM 0 HD23 LEU C 32 3.949 9.378 -17.310 1.00 0.67 H new ATOM 397 N GLN C 33 5.463 8.026 -21.551 1.00 0.50 N ATOM 398 CA GLN C 33 6.583 7.675 -22.469 1.00 0.52 C ATOM 399 C GLN C 33 7.758 7.136 -21.652 1.00 0.49 C ATOM 400 O GLN C 33 8.586 7.883 -21.169 1.00 0.72 O ATOM 401 CB GLN C 33 7.023 8.921 -23.239 1.00 0.66 C ATOM 402 CG GLN C 33 7.650 8.501 -24.570 1.00 1.04 C ATOM 403 CD GLN C 33 7.633 9.685 -25.538 1.00 1.48 C ATOM 404 OE1 GLN C 33 6.594 10.051 -26.051 1.00 2.15 O ATOM 405 NE2 GLN C 33 8.749 10.303 -25.811 1.00 2.03 N ATOM 0 H GLN C 33 5.313 9.025 -21.408 1.00 0.50 H new ATOM 0 HA GLN C 33 6.251 6.914 -23.175 1.00 0.52 H new ATOM 0 HB2 GLN C 33 6.168 9.573 -23.417 1.00 0.66 H new ATOM 0 HB3 GLN C 33 7.741 9.491 -22.650 1.00 0.66 H new ATOM 0 HG2 GLN C 33 8.674 8.162 -24.411 1.00 1.04 H new ATOM 0 HG3 GLN C 33 7.099 7.662 -24.995 1.00 1.04 H new ATOM 0 HE21 GLN C 33 9.621 9.995 -25.380 1.00 2.03 H new ATOM 0 HE22 GLN C 33 8.750 11.094 -26.455 1.00 2.03 H new ATOM 414 N ILE C 34 7.836 5.844 -21.494 1.00 0.50 N ATOM 415 CA ILE C 34 8.957 5.257 -20.709 1.00 0.49 C ATOM 416 C ILE C 34 10.290 5.770 -21.259 1.00 0.49 C ATOM 417 O ILE C 34 10.426 6.036 -22.437 1.00 0.61 O ATOM 418 CB ILE C 34 8.915 3.734 -20.820 1.00 0.57 C ATOM 419 CG1 ILE C 34 7.668 3.201 -20.112 1.00 0.66 C ATOM 420 CG2 ILE C 34 10.165 3.146 -20.162 1.00 0.55 C ATOM 421 CD1 ILE C 34 7.654 3.690 -18.663 1.00 0.58 C ATOM 0 H ILE C 34 7.172 5.170 -21.874 1.00 0.50 H new ATOM 0 HA ILE C 34 8.858 5.549 -19.663 1.00 0.49 H new ATOM 0 HB ILE C 34 8.883 3.446 -21.871 1.00 0.57 H new ATOM 0 HG12 ILE C 34 6.771 3.540 -20.630 1.00 0.66 H new ATOM 0 HG13 ILE C 34 7.660 2.111 -20.139 1.00 0.66 H new ATOM 0 HG21 ILE C 34 10.139 2.059 -20.239 1.00 0.55 H new ATOM 0 HG22 ILE C 34 11.054 3.525 -20.666 1.00 0.55 H new ATOM 0 HG23 ILE C 34 10.193 3.435 -19.111 1.00 0.55 H new ATOM 0 HD11 ILE C 34 6.765 3.310 -18.159 1.00 0.58 H new ATOM 0 HD12 ILE C 34 8.545 3.329 -18.149 1.00 0.58 H new ATOM 0 HD13 ILE C 34 7.642 4.780 -18.647 1.00 0.58 H new ATOM 433 N VAL C 35 11.274 5.908 -20.414 1.00 0.43 N ATOM 434 CA VAL C 35 12.599 6.403 -20.882 1.00 0.48 C ATOM 435 C VAL C 35 13.630 5.280 -20.778 1.00 0.58 C ATOM 436 O VAL C 35 13.872 4.551 -21.720 1.00 0.76 O ATOM 437 CB VAL C 35 13.041 7.574 -20.002 1.00 0.47 C ATOM 438 CG1 VAL C 35 14.470 7.980 -20.371 1.00 0.58 C ATOM 439 CG2 VAL C 35 12.100 8.759 -20.224 1.00 0.49 C ATOM 0 H VAL C 35 11.217 5.699 -19.417 1.00 0.43 H new ATOM 0 HA VAL C 35 12.519 6.730 -21.919 1.00 0.48 H new ATOM 0 HB VAL C 35 13.009 7.275 -18.954 1.00 0.47 H new ATOM 0 HG11 VAL C 35 14.785 8.814 -19.744 1.00 0.58 H new ATOM 0 HG12 VAL C 35 15.140 7.135 -20.214 1.00 0.58 H new ATOM 0 HG13 VAL C 35 14.504 8.280 -21.418 1.00 0.58 H new ATOM 0 HG21 VAL C 35 12.413 9.595 -19.598 1.00 0.49 H new ATOM 0 HG22 VAL C 35 12.133 9.058 -21.272 1.00 0.49 H new ATOM 0 HG23 VAL C 35 11.083 8.470 -19.961 1.00 0.49 H new ATOM 449 N ASN C 36 14.239 5.139 -19.636 1.00 0.67 N ATOM 450 CA ASN C 36 15.256 4.068 -19.455 1.00 0.78 C ATOM 451 C ASN C 36 14.853 3.198 -18.267 1.00 0.84 C ATOM 452 O ASN C 36 14.389 3.690 -17.258 1.00 1.17 O ATOM 453 CB ASN C 36 16.621 4.701 -19.181 1.00 1.19 C ATOM 454 CG ASN C 36 17.725 3.803 -19.742 1.00 1.48 C ATOM 455 OD1 ASN C 36 17.449 2.770 -20.320 1.00 1.62 O ATOM 456 ND2 ASN C 36 18.972 4.155 -19.593 1.00 2.23 N ATOM 0 H ASN C 36 14.075 5.723 -18.816 1.00 0.67 H new ATOM 0 HA ASN C 36 15.315 3.459 -20.357 1.00 0.78 H new ATOM 0 HB2 ASN C 36 16.674 5.689 -19.639 1.00 1.19 H new ATOM 0 HB3 ASN C 36 16.760 4.839 -18.109 1.00 1.19 H new ATOM 0 HD21 ASN C 36 19.717 3.563 -19.962 1.00 2.23 H new ATOM 0 HD22 ASN C 36 19.203 5.022 -19.108 1.00 2.23 H new ATOM 463 N ASN C 37 15.023 1.911 -18.371 1.00 1.16 N ATOM 464 CA ASN C 37 14.641 1.031 -17.235 1.00 1.49 C ATOM 465 C ASN C 37 14.804 -0.438 -17.624 1.00 1.12 C ATOM 466 O ASN C 37 14.319 -0.881 -18.646 1.00 1.83 O ATOM 467 CB ASN C 37 13.185 1.291 -16.860 1.00 2.57 C ATOM 468 CG ASN C 37 12.384 1.639 -18.114 1.00 3.54 C ATOM 469 OD1 ASN C 37 12.068 2.789 -18.350 1.00 4.03 O ATOM 470 ND2 ASN C 37 12.037 0.686 -18.932 1.00 4.16 N ATOM 0 H ASN C 37 15.407 1.434 -19.187 1.00 1.16 H new ATOM 0 HA ASN C 37 15.290 1.249 -16.387 1.00 1.49 H new ATOM 0 HB2 ASN C 37 12.761 0.410 -16.379 1.00 2.57 H new ATOM 0 HB3 ASN C 37 13.125 2.107 -16.140 1.00 2.57 H new ATOM 0 HD21 ASN C 37 11.500 0.905 -19.771 1.00 4.16 H new ATOM 0 HD22 ASN C 37 12.303 -0.279 -18.733 1.00 4.16 H new ATOM 477 N THR C 38 15.480 -1.192 -16.806 1.00 1.25 N ATOM 478 CA THR C 38 15.687 -2.633 -17.104 1.00 1.79 C ATOM 479 C THR C 38 16.587 -3.236 -16.026 1.00 2.04 C ATOM 480 O THR C 38 17.380 -4.118 -16.286 1.00 2.82 O ATOM 481 CB THR C 38 16.357 -2.777 -18.469 1.00 2.31 C ATOM 482 OG1 THR C 38 16.532 -4.155 -18.766 1.00 3.06 O ATOM 483 CG2 THR C 38 17.717 -2.079 -18.449 1.00 2.50 C ATOM 0 H THR C 38 15.902 -0.868 -15.936 1.00 1.25 H new ATOM 0 HA THR C 38 14.729 -3.152 -17.117 1.00 1.79 H new ATOM 0 HB THR C 38 15.729 -2.318 -19.232 1.00 2.31 H new ATOM 0 HG1 THR C 38 17.013 -4.590 -18.031 1.00 3.06 H new ATOM 0 HG21 THR C 38 18.194 -2.183 -19.424 1.00 2.50 H new ATOM 0 HG22 THR C 38 17.580 -1.022 -18.223 1.00 2.50 H new ATOM 0 HG23 THR C 38 18.348 -2.534 -17.686 1.00 2.50 H new ATOM 491 N GLU C 39 16.468 -2.765 -14.814 1.00 1.84 N ATOM 492 CA GLU C 39 17.315 -3.307 -13.719 1.00 2.35 C ATOM 493 C GLU C 39 16.544 -3.257 -12.402 1.00 1.66 C ATOM 494 O GLU C 39 16.360 -4.258 -11.737 1.00 2.17 O ATOM 495 CB GLU C 39 18.574 -2.450 -13.590 1.00 3.15 C ATOM 496 CG GLU C 39 19.797 -3.262 -14.015 1.00 4.08 C ATOM 497 CD GLU C 39 21.067 -2.511 -13.612 1.00 4.82 C ATOM 498 OE1 GLU C 39 21.363 -2.481 -12.429 1.00 5.46 O ATOM 499 OE2 GLU C 39 21.721 -1.977 -14.493 1.00 5.07 O ATOM 0 H GLU C 39 15.820 -2.028 -14.537 1.00 1.84 H new ATOM 0 HA GLU C 39 17.585 -4.338 -13.946 1.00 2.35 H new ATOM 0 HB2 GLU C 39 18.484 -1.559 -14.211 1.00 3.15 H new ATOM 0 HB3 GLU C 39 18.691 -2.111 -12.561 1.00 3.15 H new ATOM 0 HG2 GLU C 39 19.777 -4.245 -13.544 1.00 4.08 H new ATOM 0 HG3 GLU C 39 19.783 -3.425 -15.093 1.00 4.08 H new ATOM 506 N GLY C 40 16.089 -2.097 -12.025 1.00 1.33 N ATOM 507 CA GLY C 40 15.330 -1.970 -10.751 1.00 1.12 C ATOM 508 C GLY C 40 13.828 -1.935 -11.025 1.00 1.10 C ATOM 509 O GLY C 40 13.373 -2.213 -12.118 1.00 1.83 O ATOM 0 H GLY C 40 16.210 -1.228 -12.546 1.00 1.33 H new ATOM 0 HA2 GLY C 40 15.567 -2.808 -10.095 1.00 1.12 H new ATOM 0 HA3 GLY C 40 15.632 -1.062 -10.230 1.00 1.12 H new ATOM 513 N ASP C 41 13.056 -1.591 -10.031 1.00 0.64 N ATOM 514 CA ASP C 41 11.581 -1.531 -10.207 1.00 0.63 C ATOM 515 C ASP C 41 11.146 -0.076 -10.385 1.00 0.51 C ATOM 516 O ASP C 41 9.973 0.234 -10.381 1.00 0.84 O ATOM 517 CB ASP C 41 10.903 -2.112 -8.966 1.00 0.75 C ATOM 518 CG ASP C 41 11.331 -3.570 -8.786 1.00 1.12 C ATOM 519 OD1 ASP C 41 11.547 -4.231 -9.788 1.00 1.44 O ATOM 520 OD2 ASP C 41 11.437 -4.000 -7.649 1.00 1.90 O ATOM 0 H ASP C 41 13.388 -1.347 -9.098 1.00 0.64 H new ATOM 0 HA ASP C 41 11.295 -2.106 -11.088 1.00 0.63 H new ATOM 0 HB2 ASP C 41 11.174 -1.531 -8.085 1.00 0.75 H new ATOM 0 HB3 ASP C 41 9.820 -2.050 -9.068 1.00 0.75 H new ATOM 525 N TRP C 42 12.079 0.823 -10.534 1.00 0.51 N ATOM 526 CA TRP C 42 11.707 2.254 -10.711 1.00 0.38 C ATOM 527 C TRP C 42 12.244 2.754 -12.049 1.00 0.38 C ATOM 528 O TRP C 42 13.431 2.734 -12.302 1.00 0.49 O ATOM 529 CB TRP C 42 12.293 3.079 -9.567 1.00 0.47 C ATOM 530 CG TRP C 42 11.422 2.875 -8.329 1.00 0.43 C ATOM 531 CD1 TRP C 42 11.596 1.905 -7.415 1.00 0.48 C ATOM 532 CD2 TRP C 42 10.346 3.596 -8.028 1.00 0.39 C ATOM 533 NE1 TRP C 42 10.579 2.084 -6.571 1.00 0.44 N ATOM 534 CE2 TRP C 42 9.751 3.115 -6.878 1.00 0.39 C ATOM 535 CE3 TRP C 42 9.798 4.679 -8.687 1.00 0.41 C ATOM 536 CZ2 TRP C 42 8.608 3.714 -6.391 1.00 0.39 C ATOM 537 CZ3 TRP C 42 8.656 5.278 -8.198 1.00 0.44 C ATOM 538 CH2 TRP C 42 8.061 4.795 -7.050 1.00 0.43 C ATOM 0 H TRP C 42 13.080 0.629 -10.541 1.00 0.51 H new ATOM 0 HA TRP C 42 10.622 2.357 -10.701 1.00 0.38 H new ATOM 0 HB2 TRP C 42 13.319 2.771 -9.364 1.00 0.47 H new ATOM 0 HB3 TRP C 42 12.325 4.134 -9.838 1.00 0.47 H new ATOM 0 HD1 TRP C 42 12.375 1.158 -7.374 1.00 0.48 H new ATOM 0 HE1 TRP C 42 10.434 1.490 -5.755 1.00 0.44 H new ATOM 0 HE3 TRP C 42 10.264 5.057 -9.585 1.00 0.41 H new ATOM 0 HZ2 TRP C 42 8.141 3.336 -5.493 1.00 0.39 H new ATOM 0 HZ3 TRP C 42 8.227 6.125 -8.713 1.00 0.44 H new ATOM 0 HH2 TRP C 42 7.166 5.264 -6.668 1.00 0.43 H new ATOM 549 N TRP C 43 11.374 3.204 -12.908 1.00 0.31 N ATOM 550 CA TRP C 43 11.825 3.705 -14.233 1.00 0.32 C ATOM 551 C TRP C 43 11.527 5.199 -14.361 1.00 0.31 C ATOM 552 O TRP C 43 10.776 5.763 -13.591 1.00 0.35 O ATOM 553 CB TRP C 43 11.075 2.942 -15.324 1.00 0.36 C ATOM 554 CG TRP C 43 11.116 1.445 -15.012 1.00 0.41 C ATOM 555 CD1 TRP C 43 12.040 0.845 -14.240 1.00 0.53 C ATOM 556 CD2 TRP C 43 10.274 0.538 -15.502 1.00 0.40 C ATOM 557 NE1 TRP C 43 11.710 -0.446 -14.299 1.00 0.56 N ATOM 558 CE2 TRP C 43 10.622 -0.727 -15.065 1.00 0.48 C ATOM 559 CE3 TRP C 43 9.183 0.706 -16.332 1.00 0.39 C ATOM 560 CZ2 TRP C 43 9.880 -1.821 -15.462 1.00 0.52 C ATOM 561 CZ3 TRP C 43 8.442 -0.388 -16.728 1.00 0.48 C ATOM 562 CH2 TRP C 43 8.791 -1.651 -16.294 1.00 0.52 C ATOM 0 H TRP C 43 10.367 3.246 -12.748 1.00 0.31 H new ATOM 0 HA TRP C 43 12.899 3.552 -14.335 1.00 0.32 H new ATOM 0 HB2 TRP C 43 10.042 3.286 -15.380 1.00 0.36 H new ATOM 0 HB3 TRP C 43 11.528 3.135 -16.296 1.00 0.36 H new ATOM 0 HD1 TRP C 43 12.856 1.301 -13.700 1.00 0.53 H new ATOM 0 HE1 TRP C 43 12.235 -1.169 -13.806 1.00 0.56 H new ATOM 0 HE3 TRP C 43 8.910 1.694 -16.671 1.00 0.39 H new ATOM 0 HZ2 TRP C 43 10.151 -2.810 -15.122 1.00 0.52 H new ATOM 0 HZ3 TRP C 43 7.589 -0.256 -17.377 1.00 0.48 H new ATOM 0 HH2 TRP C 43 8.212 -2.507 -16.606 1.00 0.52 H new ATOM 573 N LEU C 44 12.114 5.843 -15.332 1.00 0.33 N ATOM 574 CA LEU C 44 11.871 7.296 -15.517 1.00 0.35 C ATOM 575 C LEU C 44 10.984 7.478 -16.745 1.00 0.34 C ATOM 576 O LEU C 44 11.299 7.006 -17.819 1.00 0.47 O ATOM 577 CB LEU C 44 13.205 8.012 -15.736 1.00 0.45 C ATOM 578 CG LEU C 44 12.953 9.500 -15.983 1.00 0.49 C ATOM 579 CD1 LEU C 44 14.098 10.313 -15.380 1.00 1.09 C ATOM 580 CD2 LEU C 44 12.880 9.765 -17.487 1.00 0.98 C ATOM 0 H LEU C 44 12.753 5.421 -16.006 1.00 0.33 H new ATOM 0 HA LEU C 44 11.385 7.715 -14.636 1.00 0.35 H new ATOM 0 HB2 LEU C 44 13.847 7.881 -14.865 1.00 0.45 H new ATOM 0 HB3 LEU C 44 13.729 7.575 -16.586 1.00 0.45 H new ATOM 0 HG LEU C 44 12.011 9.791 -15.518 1.00 0.49 H new ATOM 0 HD11 LEU C 44 13.922 11.374 -15.554 1.00 1.09 H new ATOM 0 HD12 LEU C 44 14.152 10.125 -14.308 1.00 1.09 H new ATOM 0 HD13 LEU C 44 15.038 10.020 -15.847 1.00 1.09 H new ATOM 0 HD21 LEU C 44 12.700 10.826 -17.661 1.00 0.98 H new ATOM 0 HD22 LEU C 44 13.821 9.475 -17.954 1.00 0.98 H new ATOM 0 HD23 LEU C 44 12.066 9.183 -17.920 1.00 0.98 H new ATOM 592 N ALA C 45 9.875 8.145 -16.608 1.00 0.33 N ATOM 593 CA ALA C 45 8.994 8.334 -17.790 1.00 0.39 C ATOM 594 C ALA C 45 8.786 9.824 -18.054 1.00 0.42 C ATOM 595 O ALA C 45 9.182 10.668 -17.275 1.00 0.51 O ATOM 596 CB ALA C 45 7.641 7.668 -17.534 1.00 0.51 C ATOM 0 H ALA C 45 9.543 8.563 -15.739 1.00 0.33 H new ATOM 0 HA ALA C 45 9.466 7.879 -18.661 1.00 0.39 H new ATOM 0 HB1 ALA C 45 6.997 7.808 -18.402 1.00 0.51 H new ATOM 0 HB2 ALA C 45 7.787 6.602 -17.359 1.00 0.51 H new ATOM 0 HB3 ALA C 45 7.173 8.119 -16.659 1.00 0.51 H new ATOM 602 N HIS C 46 8.163 10.147 -19.151 1.00 0.49 N ATOM 603 CA HIS C 46 7.920 11.576 -19.482 1.00 0.57 C ATOM 604 C HIS C 46 6.487 11.729 -19.999 1.00 0.69 C ATOM 605 O HIS C 46 6.092 11.098 -20.960 1.00 0.86 O ATOM 606 CB HIS C 46 8.919 12.019 -20.556 1.00 0.65 C ATOM 607 CG HIS C 46 8.443 13.320 -21.207 1.00 0.70 C ATOM 608 ND1 HIS C 46 7.697 13.515 -22.354 1.00 0.86 N flip ATOM 609 CD2 HIS C 46 8.680 14.485 -20.768 1.00 1.24 C flip ATOM 610 CE1 HIS C 46 7.515 14.830 -22.555 1.00 1.07 C flip ATOM 611 NE2 HIS C 46 8.154 15.369 -21.529 1.00 1.36 N flip ATOM 0 H HIS C 46 7.810 9.479 -19.836 1.00 0.49 H new ATOM 0 HA HIS C 46 8.051 12.197 -18.596 1.00 0.57 H new ATOM 0 HB2 HIS C 46 9.904 12.164 -20.111 1.00 0.65 H new ATOM 0 HB3 HIS C 46 9.022 11.241 -21.312 1.00 0.65 H new ATOM 0 HD2 HIS C 46 9.247 14.702 -19.875 1.00 1.24 H new ATOM 0 HE1 HIS C 46 6.981 15.324 -23.353 1.00 1.07 H new ATOM 0 HE2 HIS C 46 8.220 16.373 -21.364 1.00 1.36 H new ATOM 619 N SER C 47 5.703 12.557 -19.364 1.00 0.90 N ATOM 620 CA SER C 47 4.297 12.750 -19.817 1.00 1.09 C ATOM 621 C SER C 47 4.282 13.603 -21.086 1.00 0.99 C ATOM 622 O SER C 47 4.986 14.587 -21.192 1.00 1.84 O ATOM 623 CB SER C 47 3.501 13.457 -18.717 1.00 1.61 C ATOM 624 OG SER C 47 3.545 12.681 -17.529 1.00 2.09 O ATOM 0 H SER C 47 5.976 13.108 -18.550 1.00 0.90 H new ATOM 0 HA SER C 47 3.846 11.780 -20.027 1.00 1.09 H new ATOM 0 HB2 SER C 47 3.916 14.448 -18.533 1.00 1.61 H new ATOM 0 HB3 SER C 47 2.468 13.598 -19.034 1.00 1.61 H new ATOM 0 HG SER C 47 3.037 13.134 -16.824 1.00 2.09 H new ATOM 630 N LEU C 48 3.485 13.233 -22.051 1.00 0.90 N ATOM 631 CA LEU C 48 3.426 14.023 -23.313 1.00 1.32 C ATOM 632 C LEU C 48 2.323 15.076 -23.204 1.00 1.30 C ATOM 633 O LEU C 48 1.709 15.449 -24.184 1.00 1.58 O ATOM 634 CB LEU C 48 3.130 13.088 -24.486 1.00 1.98 C ATOM 635 CG LEU C 48 3.924 11.793 -24.315 1.00 2.24 C ATOM 636 CD1 LEU C 48 3.694 10.889 -25.528 1.00 2.71 C ATOM 637 CD2 LEU C 48 5.414 12.119 -24.196 1.00 2.49 C ATOM 0 H LEU C 48 2.872 12.418 -22.020 1.00 0.90 H new ATOM 0 HA LEU C 48 4.383 14.518 -23.478 1.00 1.32 H new ATOM 0 HB2 LEU C 48 2.063 12.870 -24.532 1.00 1.98 H new ATOM 0 HB3 LEU C 48 3.397 13.570 -25.426 1.00 1.98 H new ATOM 0 HG LEU C 48 3.592 11.280 -23.412 1.00 2.24 H new ATOM 0 HD11 LEU C 48 4.260 9.966 -25.406 1.00 2.71 H new ATOM 0 HD12 LEU C 48 2.633 10.656 -25.612 1.00 2.71 H new ATOM 0 HD13 LEU C 48 4.025 11.401 -26.431 1.00 2.71 H new ATOM 0 HD21 LEU C 48 5.980 11.195 -24.074 1.00 2.49 H new ATOM 0 HD22 LEU C 48 5.747 12.632 -25.098 1.00 2.49 H new ATOM 0 HD23 LEU C 48 5.578 12.762 -23.331 1.00 2.49 H new ATOM 649 N THR C 49 2.067 15.558 -22.019 1.00 1.40 N ATOM 650 CA THR C 49 1.004 16.587 -21.846 1.00 1.84 C ATOM 651 C THR C 49 1.653 17.946 -21.582 1.00 1.91 C ATOM 652 O THR C 49 1.619 18.833 -22.411 1.00 2.09 O ATOM 653 CB THR C 49 0.114 16.206 -20.661 1.00 2.27 C ATOM 654 OG1 THR C 49 -0.195 14.821 -20.729 1.00 2.37 O ATOM 655 CG2 THR C 49 -1.178 17.022 -20.708 1.00 2.76 C ATOM 0 H THR C 49 2.548 15.283 -21.163 1.00 1.40 H new ATOM 0 HA THR C 49 0.398 16.642 -22.750 1.00 1.84 H new ATOM 0 HB THR C 49 0.639 16.416 -19.729 1.00 2.27 H new ATOM 0 HG1 THR C 49 -0.764 14.575 -19.970 1.00 2.37 H new ATOM 0 HG21 THR C 49 -1.811 16.750 -19.864 1.00 2.76 H new ATOM 0 HG22 THR C 49 -0.940 18.084 -20.655 1.00 2.76 H new ATOM 0 HG23 THR C 49 -1.706 16.814 -21.639 1.00 2.76 H new ATOM 663 N THR C 50 2.244 18.117 -20.431 1.00 2.11 N ATOM 664 CA THR C 50 2.895 19.419 -20.114 1.00 2.32 C ATOM 665 C THR C 50 4.355 19.380 -20.570 1.00 1.78 C ATOM 666 O THR C 50 4.894 20.360 -21.043 1.00 1.96 O ATOM 667 CB THR C 50 2.838 19.663 -18.604 1.00 2.94 C ATOM 668 OG1 THR C 50 2.866 18.416 -17.923 1.00 3.50 O ATOM 669 CG2 THR C 50 1.550 20.409 -18.254 1.00 3.48 C ATOM 0 H THR C 50 2.304 17.411 -19.697 1.00 2.11 H new ATOM 0 HA THR C 50 2.373 20.224 -20.631 1.00 2.32 H new ATOM 0 HB THR C 50 3.696 20.263 -18.300 1.00 2.94 H new ATOM 0 HG1 THR C 50 1.959 18.047 -17.878 1.00 3.50 H new ATOM 0 HG21 THR C 50 1.511 20.582 -17.179 1.00 3.48 H new ATOM 0 HG22 THR C 50 1.530 21.365 -18.776 1.00 3.48 H new ATOM 0 HG23 THR C 50 0.690 19.812 -18.557 1.00 3.48 H new ATOM 677 N GLY C 51 4.998 18.253 -20.430 1.00 1.32 N ATOM 678 CA GLY C 51 6.422 18.151 -20.855 1.00 1.04 C ATOM 679 C GLY C 51 7.322 18.109 -19.618 1.00 0.83 C ATOM 680 O GLY C 51 8.269 18.861 -19.503 1.00 0.99 O ATOM 0 H GLY C 51 4.599 17.399 -20.040 1.00 1.32 H new ATOM 0 HA2 GLY C 51 6.570 17.254 -21.456 1.00 1.04 H new ATOM 0 HA3 GLY C 51 6.687 19.002 -21.482 1.00 1.04 H new ATOM 684 N GLN C 52 7.035 17.235 -18.692 1.00 0.72 N ATOM 685 CA GLN C 52 7.876 17.149 -17.466 1.00 0.72 C ATOM 686 C GLN C 52 8.351 15.707 -17.268 1.00 0.65 C ATOM 687 O GLN C 52 8.002 14.819 -18.021 1.00 0.94 O ATOM 688 CB GLN C 52 7.052 17.589 -16.254 1.00 0.87 C ATOM 689 CG GLN C 52 6.711 19.075 -16.384 1.00 1.02 C ATOM 690 CD GLN C 52 6.453 19.665 -14.996 1.00 1.53 C ATOM 691 OE1 GLN C 52 7.196 19.413 -14.068 1.00 2.02 O ATOM 692 NE2 GLN C 52 5.423 20.445 -14.814 1.00 2.36 N ATOM 0 H GLN C 52 6.256 16.578 -18.732 1.00 0.72 H new ATOM 0 HA GLN C 52 8.743 17.801 -17.573 1.00 0.72 H new ATOM 0 HB2 GLN C 52 6.138 16.999 -16.188 1.00 0.87 H new ATOM 0 HB3 GLN C 52 7.612 17.412 -15.336 1.00 0.87 H new ATOM 0 HG2 GLN C 52 7.530 19.605 -16.869 1.00 1.02 H new ATOM 0 HG3 GLN C 52 5.831 19.203 -17.014 1.00 1.02 H new ATOM 0 HE21 GLN C 52 4.799 20.656 -15.593 1.00 2.36 H new ATOM 0 HE22 GLN C 52 5.241 20.843 -13.893 1.00 2.36 H new ATOM 701 N THR C 53 9.144 15.468 -16.259 1.00 0.60 N ATOM 702 CA THR C 53 9.644 14.086 -16.010 1.00 0.60 C ATOM 703 C THR C 53 9.069 13.570 -14.688 1.00 0.70 C ATOM 704 O THR C 53 8.687 14.335 -13.825 1.00 1.06 O ATOM 705 CB THR C 53 11.176 14.105 -15.939 1.00 0.97 C ATOM 706 OG1 THR C 53 11.703 14.160 -17.257 1.00 1.48 O ATOM 707 CG2 THR C 53 11.688 12.842 -15.239 1.00 0.80 C ATOM 0 H THR C 53 9.468 16.172 -15.595 1.00 0.60 H new ATOM 0 HA THR C 53 9.330 13.428 -16.821 1.00 0.60 H new ATOM 0 HB THR C 53 11.498 14.979 -15.373 1.00 0.97 H new ATOM 0 HG1 THR C 53 12.682 14.174 -17.217 1.00 1.48 H new ATOM 0 HG21 THR C 53 12.777 12.867 -15.195 1.00 0.80 H new ATOM 0 HG22 THR C 53 11.284 12.798 -14.227 1.00 0.80 H new ATOM 0 HG23 THR C 53 11.368 11.962 -15.796 1.00 0.80 H new ATOM 715 N GLY C 54 9.014 12.277 -14.521 1.00 0.60 N ATOM 716 CA GLY C 54 8.465 11.714 -13.257 1.00 0.91 C ATOM 717 C GLY C 54 8.789 10.221 -13.180 1.00 0.68 C ATOM 718 O GLY C 54 8.362 9.439 -14.007 1.00 0.62 O ATOM 0 H GLY C 54 9.325 11.587 -15.205 1.00 0.60 H new ATOM 0 HA2 GLY C 54 8.892 12.234 -12.399 1.00 0.91 H new ATOM 0 HA3 GLY C 54 7.386 11.865 -13.217 1.00 0.91 H new ATOM 722 N TYR C 55 9.547 9.819 -12.196 1.00 0.66 N ATOM 723 CA TYR C 55 9.897 8.382 -12.065 1.00 0.54 C ATOM 724 C TYR C 55 8.634 7.583 -11.736 1.00 0.48 C ATOM 725 O TYR C 55 8.060 7.722 -10.674 1.00 0.75 O ATOM 726 CB TYR C 55 10.915 8.217 -10.936 1.00 0.72 C ATOM 727 CG TYR C 55 12.059 9.223 -11.108 1.00 0.75 C ATOM 728 CD1 TYR C 55 12.243 9.888 -12.306 1.00 1.38 C ATOM 729 CD2 TYR C 55 12.925 9.479 -10.064 1.00 1.53 C ATOM 730 CE1 TYR C 55 13.275 10.793 -12.453 1.00 1.59 C ATOM 731 CE2 TYR C 55 13.956 10.383 -10.213 1.00 1.74 C ATOM 732 CZ TYR C 55 14.139 11.047 -11.408 1.00 1.38 C ATOM 733 OH TYR C 55 15.171 11.951 -11.556 1.00 1.78 O ATOM 0 H TYR C 55 9.938 10.428 -11.477 1.00 0.66 H new ATOM 0 HA TYR C 55 10.324 8.017 -12.999 1.00 0.54 H new ATOM 0 HB2 TYR C 55 10.429 8.368 -9.972 1.00 0.72 H new ATOM 0 HB3 TYR C 55 11.310 7.201 -10.938 1.00 0.72 H new ATOM 0 HD1 TYR C 55 11.575 9.698 -13.133 1.00 1.38 H new ATOM 0 HD2 TYR C 55 12.794 8.967 -9.122 1.00 1.53 H new ATOM 0 HE1 TYR C 55 13.407 11.306 -13.394 1.00 1.59 H new ATOM 0 HE2 TYR C 55 14.626 10.573 -9.387 1.00 1.74 H new ATOM 0 HH TYR C 55 15.679 12.007 -10.720 1.00 1.78 H new ATOM 743 N ILE C 56 8.195 6.747 -12.637 1.00 0.42 N ATOM 744 CA ILE C 56 6.969 5.943 -12.370 1.00 0.38 C ATOM 745 C ILE C 56 7.370 4.509 -11.998 1.00 0.33 C ATOM 746 O ILE C 56 8.245 3.937 -12.617 1.00 0.35 O ATOM 747 CB ILE C 56 6.100 5.918 -13.628 1.00 0.44 C ATOM 748 CG1 ILE C 56 6.920 5.373 -14.799 1.00 0.53 C ATOM 749 CG2 ILE C 56 5.634 7.339 -13.953 1.00 0.51 C ATOM 750 CD1 ILE C 56 6.336 4.034 -15.254 1.00 0.90 C ATOM 0 H ILE C 56 8.631 6.586 -13.545 1.00 0.42 H new ATOM 0 HA ILE C 56 6.410 6.389 -11.547 1.00 0.38 H new ATOM 0 HB ILE C 56 5.233 5.280 -13.460 1.00 0.44 H new ATOM 0 HG12 ILE C 56 6.911 6.085 -15.625 1.00 0.53 H new ATOM 0 HG13 ILE C 56 7.960 5.245 -14.499 1.00 0.53 H new ATOM 0 HG21 ILE C 56 5.014 7.323 -14.850 1.00 0.51 H new ATOM 0 HG22 ILE C 56 5.054 7.731 -13.118 1.00 0.51 H new ATOM 0 HG23 ILE C 56 6.502 7.976 -14.123 1.00 0.51 H new ATOM 0 HD11 ILE C 56 6.921 3.647 -16.088 1.00 0.90 H new ATOM 0 HD12 ILE C 56 6.368 3.324 -14.428 1.00 0.90 H new ATOM 0 HD13 ILE C 56 5.303 4.176 -15.571 1.00 0.90 H new ATOM 762 N PRO C 57 6.719 3.969 -10.996 1.00 0.33 N ATOM 763 CA PRO C 57 7.000 2.599 -10.531 1.00 0.36 C ATOM 764 C PRO C 57 6.627 1.586 -11.621 1.00 0.38 C ATOM 765 O PRO C 57 5.745 1.820 -12.424 1.00 0.53 O ATOM 766 CB PRO C 57 6.116 2.417 -9.288 1.00 0.41 C ATOM 767 CG PRO C 57 5.249 3.695 -9.137 1.00 0.42 C ATOM 768 CD PRO C 57 5.667 4.677 -10.243 1.00 0.37 C ATOM 0 HA PRO C 57 8.054 2.441 -10.304 1.00 0.36 H new ATOM 0 HB2 PRO C 57 5.483 1.536 -9.394 1.00 0.41 H new ATOM 0 HB3 PRO C 57 6.730 2.264 -8.401 1.00 0.41 H new ATOM 0 HG2 PRO C 57 4.190 3.451 -9.222 1.00 0.42 H new ATOM 0 HG3 PRO C 57 5.395 4.142 -8.154 1.00 0.42 H new ATOM 0 HD2 PRO C 57 4.824 4.932 -10.885 1.00 0.37 H new ATOM 0 HD3 PRO C 57 6.041 5.611 -9.823 1.00 0.37 H new ATOM 776 N SER C 58 7.291 0.463 -11.655 1.00 0.44 N ATOM 777 CA SER C 58 6.981 -0.562 -12.689 1.00 0.48 C ATOM 778 C SER C 58 5.747 -1.366 -12.279 1.00 0.41 C ATOM 779 O SER C 58 4.995 -1.832 -13.111 1.00 0.38 O ATOM 780 CB SER C 58 8.173 -1.506 -12.831 1.00 0.62 C ATOM 781 OG SER C 58 8.019 -2.604 -11.944 1.00 0.87 O ATOM 0 H SER C 58 8.038 0.211 -11.008 1.00 0.44 H new ATOM 0 HA SER C 58 6.783 -0.065 -13.639 1.00 0.48 H new ATOM 0 HB2 SER C 58 8.247 -1.863 -13.858 1.00 0.62 H new ATOM 0 HB3 SER C 58 9.099 -0.975 -12.611 1.00 0.62 H new ATOM 0 HG SER C 58 8.784 -3.210 -12.037 1.00 0.87 H new ATOM 787 N ASN C 59 5.533 -1.539 -11.004 1.00 0.44 N ATOM 788 CA ASN C 59 4.346 -2.314 -10.550 1.00 0.46 C ATOM 789 C ASN C 59 3.071 -1.552 -10.914 1.00 0.39 C ATOM 790 O ASN C 59 1.993 -2.111 -10.955 1.00 0.43 O ATOM 791 CB ASN C 59 4.410 -2.505 -9.033 1.00 0.60 C ATOM 792 CG ASN C 59 5.459 -3.566 -8.696 1.00 1.57 C ATOM 793 OD1 ASN C 59 6.546 -3.555 -9.238 1.00 2.35 O ATOM 794 ND2 ASN C 59 5.178 -4.490 -7.818 1.00 2.40 N ATOM 0 H ASN C 59 6.128 -1.178 -10.259 1.00 0.44 H new ATOM 0 HA ASN C 59 4.340 -3.288 -11.039 1.00 0.46 H new ATOM 0 HB2 ASN C 59 4.662 -1.562 -8.547 1.00 0.60 H new ATOM 0 HB3 ASN C 59 3.435 -2.809 -8.653 1.00 0.60 H new ATOM 0 HD21 ASN C 59 5.871 -5.202 -7.587 1.00 2.40 H new ATOM 0 HD22 ASN C 59 4.265 -4.500 -7.362 1.00 2.40 H new ATOM 801 N TYR C 60 3.183 -0.279 -11.181 1.00 0.37 N ATOM 802 CA TYR C 60 1.975 0.517 -11.541 1.00 0.35 C ATOM 803 C TYR C 60 1.960 0.774 -13.050 1.00 0.32 C ATOM 804 O TYR C 60 1.265 1.648 -13.529 1.00 0.40 O ATOM 805 CB TYR C 60 2.011 1.862 -10.805 1.00 0.40 C ATOM 806 CG TYR C 60 1.557 1.688 -9.351 1.00 0.42 C ATOM 807 CD1 TYR C 60 1.524 0.439 -8.763 1.00 1.15 C ATOM 808 CD2 TYR C 60 1.161 2.783 -8.610 1.00 0.96 C ATOM 809 CE1 TYR C 60 1.103 0.289 -7.457 1.00 1.19 C ATOM 810 CE2 TYR C 60 0.740 2.633 -7.304 1.00 1.00 C ATOM 811 CZ TYR C 60 0.707 1.385 -6.718 1.00 0.57 C ATOM 812 OH TYR C 60 0.287 1.234 -5.412 1.00 0.68 O ATOM 0 H TYR C 60 4.059 0.244 -11.165 1.00 0.37 H new ATOM 0 HA TYR C 60 1.081 -0.037 -11.254 1.00 0.35 H new ATOM 0 HB2 TYR C 60 3.021 2.271 -10.831 1.00 0.40 H new ATOM 0 HB3 TYR C 60 1.364 2.578 -11.311 1.00 0.40 H new ATOM 0 HD1 TYR C 60 1.830 -0.428 -9.330 1.00 1.15 H new ATOM 0 HD2 TYR C 60 1.181 3.766 -9.056 1.00 0.96 H new ATOM 0 HE1 TYR C 60 1.083 -0.694 -7.010 1.00 1.19 H new ATOM 0 HE2 TYR C 60 0.434 3.500 -6.737 1.00 1.00 H new ATOM 0 HH TYR C 60 0.046 2.109 -5.042 1.00 0.68 H new ATOM 822 N VAL C 61 2.717 0.021 -13.803 1.00 0.31 N ATOM 823 CA VAL C 61 2.739 0.232 -15.279 1.00 0.30 C ATOM 824 C VAL C 61 3.156 -1.053 -15.983 1.00 0.32 C ATOM 825 O VAL C 61 3.615 -1.997 -15.371 1.00 0.52 O ATOM 826 CB VAL C 61 3.744 1.327 -15.624 1.00 0.31 C ATOM 827 CG1 VAL C 61 5.149 0.874 -15.220 1.00 0.58 C ATOM 828 CG2 VAL C 61 3.720 1.612 -17.123 1.00 0.61 C ATOM 0 H VAL C 61 3.319 -0.728 -13.461 1.00 0.31 H new ATOM 0 HA VAL C 61 1.741 0.523 -15.607 1.00 0.30 H new ATOM 0 HB VAL C 61 3.477 2.235 -15.084 1.00 0.31 H new ATOM 0 HG11 VAL C 61 5.868 1.655 -15.466 1.00 0.58 H new ATOM 0 HG12 VAL C 61 5.175 0.682 -14.147 1.00 0.58 H new ATOM 0 HG13 VAL C 61 5.406 -0.038 -15.759 1.00 0.58 H new ATOM 0 HG21 VAL C 61 4.441 2.395 -17.356 1.00 0.61 H new ATOM 0 HG22 VAL C 61 3.979 0.705 -17.670 1.00 0.61 H new ATOM 0 HG23 VAL C 61 2.722 1.939 -17.415 1.00 0.61 H new ATOM 838 N ALA C 62 3.006 -1.082 -17.271 1.00 0.30 N ATOM 839 CA ALA C 62 3.387 -2.294 -18.046 1.00 0.33 C ATOM 840 C ALA C 62 3.291 -1.991 -19.544 1.00 0.36 C ATOM 841 O ALA C 62 2.576 -1.093 -19.947 1.00 0.43 O ATOM 842 CB ALA C 62 2.440 -3.445 -17.697 1.00 0.43 C ATOM 0 H ALA C 62 2.633 -0.313 -17.828 1.00 0.30 H new ATOM 0 HA ALA C 62 4.409 -2.578 -17.796 1.00 0.33 H new ATOM 0 HB1 ALA C 62 2.720 -4.332 -18.265 1.00 0.43 H new ATOM 0 HB2 ALA C 62 2.507 -3.661 -16.631 1.00 0.43 H new ATOM 0 HB3 ALA C 62 1.417 -3.163 -17.946 1.00 0.43 H new ATOM 848 N PRO C 63 4.022 -2.750 -20.322 1.00 0.44 N ATOM 849 CA PRO C 63 4.041 -2.586 -21.786 1.00 0.53 C ATOM 850 C PRO C 63 2.647 -2.852 -22.362 1.00 0.61 C ATOM 851 O PRO C 63 2.066 -3.897 -22.147 1.00 0.83 O ATOM 852 CB PRO C 63 5.041 -3.637 -22.288 1.00 0.65 C ATOM 853 CG PRO C 63 5.568 -4.414 -21.053 1.00 0.69 C ATOM 854 CD PRO C 63 4.890 -3.826 -19.806 1.00 0.54 C ATOM 0 HA PRO C 63 4.324 -1.578 -22.088 1.00 0.53 H new ATOM 0 HB2 PRO C 63 4.560 -4.317 -22.991 1.00 0.65 H new ATOM 0 HB3 PRO C 63 5.864 -3.159 -22.819 1.00 0.65 H new ATOM 0 HG2 PRO C 63 5.343 -5.477 -21.145 1.00 0.69 H new ATOM 0 HG3 PRO C 63 6.652 -4.323 -20.978 1.00 0.69 H new ATOM 0 HD2 PRO C 63 4.310 -4.582 -19.277 1.00 0.54 H new ATOM 0 HD3 PRO C 63 5.626 -3.438 -19.102 1.00 0.54 H new ATOM 862 N SER C 64 2.108 -1.916 -23.092 1.00 0.84 N ATOM 863 CA SER C 64 0.754 -2.118 -23.680 1.00 0.99 C ATOM 864 C SER C 64 0.596 -1.231 -24.916 1.00 1.87 C ATOM 865 O SER C 64 0.064 -0.143 -24.775 1.00 2.68 O ATOM 866 CB SER C 64 -0.312 -1.749 -22.646 1.00 1.42 C ATOM 867 OG SER C 64 -1.590 -2.145 -23.121 1.00 2.11 O ATOM 868 OXT SER C 64 1.010 -1.656 -25.982 1.00 2.33 O ATOM 0 H SER C 64 2.546 -1.020 -23.307 1.00 0.84 H new ATOM 0 HA SER C 64 0.635 -3.163 -23.966 1.00 0.99 H new ATOM 0 HB2 SER C 64 -0.097 -2.239 -21.696 1.00 1.42 H new ATOM 0 HB3 SER C 64 -0.298 -0.675 -22.461 1.00 1.42 H new ATOM 0 HG SER C 64 -2.273 -1.910 -22.458 1.00 2.11 H new TER 874 SER C 64 ATOM 875 N ARG R 71 14.126 2.182 -1.555 1.00 1.57 N ATOM 876 CA ARG R 71 12.943 2.689 -2.306 1.00 1.09 C ATOM 877 C ARG R 71 11.852 1.616 -2.322 1.00 0.89 C ATOM 878 O ARG R 71 11.446 1.147 -3.366 1.00 1.61 O ATOM 879 CB ARG R 71 13.354 3.020 -3.742 1.00 0.80 C ATOM 880 CG ARG R 71 12.169 3.646 -4.482 1.00 0.99 C ATOM 881 CD ARG R 71 12.133 5.151 -4.204 1.00 1.18 C ATOM 882 NE ARG R 71 11.581 5.863 -5.391 1.00 1.43 N ATOM 883 CZ ARG R 71 11.752 7.151 -5.523 1.00 1.24 C ATOM 884 NH1 ARG R 71 12.412 7.822 -4.616 1.00 1.49 N ATOM 885 NH2 ARG R 71 11.264 7.770 -6.564 1.00 1.83 N ATOM 0 HA ARG R 71 12.562 3.588 -1.821 1.00 1.09 H new ATOM 0 HB2 ARG R 71 14.199 3.708 -3.740 1.00 0.80 H new ATOM 0 HB3 ARG R 71 13.680 2.116 -4.256 1.00 0.80 H new ATOM 0 HG2 ARG R 71 12.258 3.465 -5.553 1.00 0.99 H new ATOM 0 HG3 ARG R 71 11.237 3.183 -4.157 1.00 0.99 H new ATOM 0 HD2 ARG R 71 11.519 5.355 -3.327 1.00 1.18 H new ATOM 0 HD3 ARG R 71 13.136 5.515 -3.983 1.00 1.18 H new ATOM 0 HE ARG R 71 11.068 5.343 -6.103 1.00 1.43 H new ATOM 0 HH11 ARG R 71 12.795 7.340 -3.803 1.00 1.49 H new ATOM 0 HH12 ARG R 71 12.544 8.828 -4.721 1.00 1.49 H new ATOM 0 HH21 ARG R 71 10.750 7.248 -7.273 1.00 1.83 H new ATOM 0 HH22 ARG R 71 11.397 8.776 -6.668 1.00 1.83 H new ATOM 901 N ALA R 72 11.373 1.226 -1.172 1.00 0.95 N ATOM 902 CA ALA R 72 10.309 0.184 -1.122 1.00 0.80 C ATOM 903 C ALA R 72 9.204 0.535 -2.120 1.00 0.64 C ATOM 904 O ALA R 72 8.614 1.595 -2.059 1.00 0.72 O ATOM 905 CB ALA R 72 9.721 0.121 0.290 1.00 0.95 C ATOM 0 H ALA R 72 11.673 1.584 -0.265 1.00 0.95 H new ATOM 0 HA ALA R 72 10.737 -0.785 -1.380 1.00 0.80 H new ATOM 0 HB1 ALA R 72 8.943 -0.641 0.326 1.00 0.95 H new ATOM 0 HB2 ALA R 72 10.508 -0.130 1.001 1.00 0.95 H new ATOM 0 HB3 ALA R 72 9.293 1.089 0.549 1.00 0.95 H new ATOM 911 N LEU R 73 8.922 -0.345 -3.042 1.00 0.54 N ATOM 912 CA LEU R 73 7.856 -0.059 -4.042 1.00 0.45 C ATOM 913 C LEU R 73 6.557 0.299 -3.313 1.00 0.50 C ATOM 914 O LEU R 73 6.374 -0.057 -2.166 1.00 0.61 O ATOM 915 CB LEU R 73 7.629 -1.295 -4.914 1.00 0.54 C ATOM 916 CG LEU R 73 8.781 -1.432 -5.912 1.00 0.67 C ATOM 917 CD1 LEU R 73 8.675 -2.779 -6.630 1.00 1.14 C ATOM 918 CD2 LEU R 73 8.704 -0.299 -6.936 1.00 0.74 C ATOM 0 H LEU R 73 9.384 -1.249 -3.145 1.00 0.54 H new ATOM 0 HA LEU R 73 8.162 0.777 -4.671 1.00 0.45 H new ATOM 0 HB2 LEU R 73 7.566 -2.187 -4.290 1.00 0.54 H new ATOM 0 HB3 LEU R 73 6.681 -1.210 -5.445 1.00 0.54 H new ATOM 0 HG LEU R 73 9.732 -1.378 -5.382 1.00 0.67 H new ATOM 0 HD11 LEU R 73 9.495 -2.878 -7.341 1.00 1.14 H new ATOM 0 HD12 LEU R 73 8.729 -3.586 -5.899 1.00 1.14 H new ATOM 0 HD13 LEU R 73 7.725 -2.834 -7.162 1.00 1.14 H new ATOM 0 HD21 LEU R 73 9.524 -0.395 -7.648 1.00 0.74 H new ATOM 0 HD22 LEU R 73 7.754 -0.353 -7.468 1.00 0.74 H new ATOM 0 HD23 LEU R 73 8.779 0.660 -6.424 1.00 0.74 H new ATOM 930 N PRO R 74 5.692 0.994 -4.006 1.00 0.49 N ATOM 931 CA PRO R 74 4.397 1.417 -3.447 1.00 0.61 C ATOM 932 C PRO R 74 3.505 0.193 -3.193 1.00 0.71 C ATOM 933 O PRO R 74 3.381 -0.661 -4.048 1.00 0.78 O ATOM 934 CB PRO R 74 3.779 2.309 -4.526 1.00 0.60 C ATOM 935 CG PRO R 74 4.708 2.261 -5.768 1.00 0.52 C ATOM 936 CD PRO R 74 5.937 1.417 -5.397 1.00 0.45 C ATOM 0 HA PRO R 74 4.506 1.936 -2.495 1.00 0.61 H new ATOM 0 HB2 PRO R 74 2.779 1.961 -4.783 1.00 0.60 H new ATOM 0 HB3 PRO R 74 3.677 3.332 -4.164 1.00 0.60 H new ATOM 0 HG2 PRO R 74 4.186 1.824 -6.620 1.00 0.52 H new ATOM 0 HG3 PRO R 74 5.009 3.267 -6.060 1.00 0.52 H new ATOM 0 HD2 PRO R 74 6.043 0.558 -6.060 1.00 0.45 H new ATOM 0 HD3 PRO R 74 6.856 1.998 -5.479 1.00 0.45 H new ATOM 944 N PRO R 75 2.909 0.141 -2.026 1.00 0.95 N ATOM 945 CA PRO R 75 2.027 -0.977 -1.655 1.00 1.12 C ATOM 946 C PRO R 75 0.840 -1.039 -2.619 1.00 0.87 C ATOM 947 O PRO R 75 -0.058 -0.223 -2.562 1.00 0.84 O ATOM 948 CB PRO R 75 1.553 -0.652 -0.231 1.00 1.48 C ATOM 949 CG PRO R 75 2.204 0.693 0.185 1.00 1.58 C ATOM 950 CD PRO R 75 3.062 1.182 -0.993 1.00 1.22 C ATOM 0 HA PRO R 75 2.530 -1.943 -1.702 1.00 1.12 H new ATOM 0 HB2 PRO R 75 0.466 -0.578 -0.197 1.00 1.48 H new ATOM 0 HB3 PRO R 75 1.840 -1.446 0.459 1.00 1.48 H new ATOM 0 HG2 PRO R 75 1.438 1.428 0.431 1.00 1.58 H new ATOM 0 HG3 PRO R 75 2.818 0.561 1.076 1.00 1.58 H new ATOM 0 HD2 PRO R 75 2.721 2.152 -1.355 1.00 1.22 H new ATOM 0 HD3 PRO R 75 4.106 1.299 -0.701 1.00 1.22 H new ATOM 958 N LEU R 76 0.833 -1.994 -3.509 1.00 0.92 N ATOM 959 CA LEU R 76 -0.296 -2.103 -4.476 1.00 0.89 C ATOM 960 C LEU R 76 -1.623 -1.870 -3.748 1.00 1.15 C ATOM 961 O LEU R 76 -1.720 -2.086 -2.556 1.00 1.39 O ATOM 962 CB LEU R 76 -0.298 -3.496 -5.103 1.00 1.32 C ATOM 963 CG LEU R 76 0.737 -3.550 -6.227 1.00 1.49 C ATOM 964 CD1 LEU R 76 1.181 -4.999 -6.435 1.00 2.13 C ATOM 965 CD2 LEU R 76 0.115 -3.014 -7.518 1.00 1.35 C ATOM 0 H LEU R 76 1.560 -2.703 -3.608 1.00 0.92 H new ATOM 0 HA LEU R 76 -0.175 -1.352 -5.257 1.00 0.89 H new ATOM 0 HB2 LEU R 76 -0.069 -4.247 -4.347 1.00 1.32 H new ATOM 0 HB3 LEU R 76 -1.288 -3.729 -5.494 1.00 1.32 H new ATOM 0 HG LEU R 76 1.600 -2.939 -5.961 1.00 1.49 H new ATOM 0 HD11 LEU R 76 1.919 -5.042 -7.236 1.00 2.13 H new ATOM 0 HD12 LEU R 76 1.622 -5.380 -5.514 1.00 2.13 H new ATOM 0 HD13 LEU R 76 0.318 -5.609 -6.704 1.00 2.13 H new ATOM 0 HD21 LEU R 76 0.852 -3.052 -8.320 1.00 1.35 H new ATOM 0 HD22 LEU R 76 -0.747 -3.625 -7.788 1.00 1.35 H new ATOM 0 HD23 LEU R 76 -0.204 -1.983 -7.367 1.00 1.35 H new ATOM 977 N PRO R 77 -2.609 -1.437 -4.492 1.00 1.27 N ATOM 978 CA PRO R 77 -3.946 -1.166 -3.940 1.00 1.76 C ATOM 979 C PRO R 77 -4.510 -2.422 -3.271 1.00 2.18 C ATOM 980 O PRO R 77 -5.080 -3.270 -3.924 1.00 2.20 O ATOM 981 CB PRO R 77 -4.799 -0.761 -5.149 1.00 1.82 C ATOM 982 CG PRO R 77 -3.872 -0.743 -6.392 1.00 1.41 C ATOM 983 CD PRO R 77 -2.472 -1.191 -5.939 1.00 1.08 C ATOM 0 HA PRO R 77 -3.929 -0.388 -3.177 1.00 1.76 H new ATOM 0 HB2 PRO R 77 -5.618 -1.465 -5.293 1.00 1.82 H new ATOM 0 HB3 PRO R 77 -5.246 0.220 -4.991 1.00 1.82 H new ATOM 0 HG2 PRO R 77 -4.255 -1.410 -7.164 1.00 1.41 H new ATOM 0 HG3 PRO R 77 -3.832 0.257 -6.825 1.00 1.41 H new ATOM 0 HD2 PRO R 77 -2.154 -2.091 -6.466 1.00 1.08 H new ATOM 0 HD3 PRO R 77 -1.725 -0.423 -6.141 1.00 1.08 H new ATOM 991 N ARG R 78 -4.335 -2.518 -1.971 1.00 2.76 N ATOM 992 CA ARG R 78 -4.828 -3.689 -1.166 1.00 3.25 C ATOM 993 C ARG R 78 -5.429 -4.789 -2.045 1.00 3.88 C ATOM 994 O ARG R 78 -4.838 -5.831 -2.228 1.00 4.33 O ATOM 995 CB ARG R 78 -5.885 -3.200 -0.174 1.00 3.72 C ATOM 996 CG ARG R 78 -5.828 -4.055 1.096 1.00 4.06 C ATOM 997 CD ARG R 78 -6.973 -3.664 2.037 1.00 4.79 C ATOM 998 NE ARG R 78 -8.125 -3.149 1.244 1.00 5.77 N ATOM 999 CZ ARG R 78 -8.811 -3.959 0.484 1.00 6.47 C ATOM 1000 NH1 ARG R 78 -8.498 -5.226 0.425 1.00 6.45 N ATOM 1001 NH2 ARG R 78 -9.813 -3.501 -0.214 1.00 7.48 N ATOM 0 H ARG R 78 -3.855 -1.809 -1.416 1.00 2.76 H new ATOM 0 HA ARG R 78 -3.973 -4.119 -0.644 1.00 3.25 H new ATOM 0 HB2 ARG R 78 -5.711 -2.152 0.072 1.00 3.72 H new ATOM 0 HB3 ARG R 78 -6.876 -3.262 -0.623 1.00 3.72 H new ATOM 0 HG2 ARG R 78 -5.902 -5.111 0.838 1.00 4.06 H new ATOM 0 HG3 ARG R 78 -4.870 -3.915 1.597 1.00 4.06 H new ATOM 0 HD2 ARG R 78 -7.282 -4.527 2.626 1.00 4.79 H new ATOM 0 HD3 ARG R 78 -6.634 -2.903 2.740 1.00 4.79 H new ATOM 0 HE ARG R 78 -8.378 -2.162 1.295 1.00 5.77 H new ATOM 0 HH11 ARG R 78 -7.716 -5.584 0.973 1.00 6.45 H new ATOM 0 HH12 ARG R 78 -9.035 -5.857 -0.170 1.00 6.45 H new ATOM 0 HH21 ARG R 78 -10.059 -2.512 -0.165 1.00 7.48 H new ATOM 0 HH22 ARG R 78 -10.351 -4.132 -0.809 1.00 7.48 H new ATOM 1015 N TYR R 79 -6.601 -4.563 -2.578 1.00 4.39 N ATOM 1016 CA TYR R 79 -7.257 -5.589 -3.448 1.00 5.37 C ATOM 1017 C TYR R 79 -7.901 -6.658 -2.557 1.00 5.97 C ATOM 1018 O TYR R 79 -8.795 -7.338 -3.033 1.00 6.49 O ATOM 1019 CB TYR R 79 -6.215 -6.204 -4.419 1.00 5.97 C ATOM 1020 CG TYR R 79 -6.141 -7.741 -4.300 1.00 6.77 C ATOM 1021 CD1 TYR R 79 -5.763 -8.352 -3.117 1.00 7.14 C ATOM 1022 CD2 TYR R 79 -6.438 -8.535 -5.390 1.00 7.47 C ATOM 1023 CE1 TYR R 79 -5.682 -9.728 -3.031 1.00 8.13 C ATOM 1024 CE2 TYR R 79 -6.357 -9.911 -5.302 1.00 8.41 C ATOM 1025 CZ TYR R 79 -5.978 -10.517 -4.123 1.00 8.72 C ATOM 1026 OH TYR R 79 -5.894 -11.892 -4.039 1.00 9.84 O ATOM 1027 OXT TYR R 79 -7.488 -6.776 -1.415 1.00 6.22 O ATOM 0 H TYR R 79 -7.138 -3.705 -2.448 1.00 4.39 H new ATOM 0 HA TYR R 79 -8.037 -5.128 -4.054 1.00 5.37 H new ATOM 0 HB2 TYR R 79 -6.471 -5.933 -5.443 1.00 5.97 H new ATOM 0 HB3 TYR R 79 -5.233 -5.778 -4.213 1.00 5.97 H new ATOM 0 HD1 TYR R 79 -5.529 -7.747 -2.253 1.00 7.14 H new ATOM 0 HD2 TYR R 79 -6.737 -8.075 -6.321 1.00 7.47 H new ATOM 0 HE1 TYR R 79 -5.384 -10.190 -2.101 1.00 8.13 H new ATOM 0 HE2 TYR R 79 -6.593 -10.517 -6.164 1.00 8.41 H new ATOM 0 HH TYR R 79 -6.139 -12.288 -4.901 1.00 9.84 H new TER 1037 TYR R 79 END