USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) HEADER HORMONE RECEPTOR 22-JUL-98 1BL1 TITLE PTH RECEPTOR N-TERMINUS FRAGMENT, NMR, 1 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PARATHYROID HORMONE RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BINDING DOMAIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS HORMONE RECEPTOR, PARATHYROID HORMONE, MICELLE STRUCTURES, KEYWDS 2 CALCIOTROPIC HORMONES, NMR STRUCTURES EXPDTA SOLUTION NMR AUTHOR M.PELLEGRINI,A.BISELLO,M.ROSENBLATT,M.CHOREV,D.F.MIERKE REVDAT 2 24-FEB-09 1BL1 1 VERSN REVDAT 1 30-MAR-99 1BL1 0 JRNL AUTH M.PELLEGRINI,A.BISELLO,M.ROSENBLATT,M.CHOREV, JRNL AUTH 2 D.F.MIERKE JRNL TITL BINDING DOMAIN OF HUMAN PARATHYROID HORMONE JRNL TITL 2 RECEPTOR: FROM CONFORMATION TO FUNCTION. JRNL REF BIOCHEMISTRY V. 37 12737 1998 JRNL REFN ISSN 0006-2960 JRNL PMID 9737850 JRNL DOI 10.1021/BI981265H REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : GROMACS REMARK 3 AUTHORS : BERENDSEN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES CALCULATED FROM METRIC REMARK 3 MATRIX DG WERE FURTHER REFINED WITH GROMACS USING A TWO-PHASE REMARK 3 BOX OF DECANE AND H2O REMARK 4 REMARK 4 1BL1 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) : 298 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 150 MM DPC REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 90% H2O/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY, COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITY500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : GROMACS REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST PENALTY VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: LOWEST ENERGY STRUCTURE. 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: 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 ARG A 12 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES REMARK 500 ARG A 19 NE - CZ - NH1 ANGL. DEV. = 3.7 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 ILE A 23 -60.38 -166.47 REMARK 500 REMARK 500 REMARK: NULL DBREF 1BL1 A 1 30 UNP Q03431 PTHR1_HUMAN 164 193 SEQADV 1BL1 ALA A 3 UNP Q03431 CYS 166 CONFLICT SEQRES 1 A 31 SER GLU ALA VAL LYS PHE LEU THR ASN GLU THR ARG GLU SEQRES 2 A 31 ARG GLU VAL PHE ASP ARG LEU GLY MET ILE TYR THR VAL SEQRES 3 A 31 GLY TYR SER VAL CYS HELIX 1 1 GLU A 2 ASN A 9 1 8 HELIX 2 2 GLU A 13 ASP A 18 1 6 HELIX 3 3 GLY A 21 SER A 29 1 9 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -3:sc= 0.486 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 11 THR OG1 : rot 51:sc= 0.0998 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 150:sc= 0 USER MOD Single : A 25 THR OG1 : rot 101:sc= 0.303 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 13:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 33.002 14.678 28.258 1.00 0.00 N ATOM 2 CA SER A 1 33.805 13.747 27.433 1.00 0.00 C ATOM 3 C SER A 1 32.955 13.132 26.289 1.00 0.00 C ATOM 4 O SER A 1 33.153 13.511 25.133 1.00 0.00 O ATOM 5 CB SER A 1 34.591 12.740 28.307 1.00 0.00 C ATOM 6 OG SER A 1 33.739 11.908 29.089 1.00 0.00 O ATOM 0 H1 SER A 1 33.597 15.073 29.014 1.00 0.00 H new ATOM 0 H2 SER A 1 32.643 15.450 27.661 1.00 0.00 H new ATOM 0 H3 SER A 1 32.201 14.166 28.680 1.00 0.00 H new ATOM 0 HA SER A 1 34.585 14.307 26.917 1.00 0.00 H new ATOM 0 HB2 SER A 1 35.212 12.115 27.665 1.00 0.00 H new ATOM 0 HB3 SER A 1 35.264 13.287 28.968 1.00 0.00 H new ATOM 0 HG SER A 1 34.283 11.290 29.620 1.00 0.00 H new ATOM 14 N GLU A 2 32.007 12.220 26.595 1.00 0.00 N ATOM 15 CA GLU A 2 31.123 11.567 25.582 1.00 0.00 C ATOM 16 C GLU A 2 30.205 12.502 24.730 1.00 0.00 C ATOM 17 O GLU A 2 30.082 12.273 23.523 1.00 0.00 O ATOM 18 CB GLU A 2 30.360 10.363 26.208 1.00 0.00 C ATOM 19 CG GLU A 2 29.198 10.625 27.200 1.00 0.00 C ATOM 20 CD GLU A 2 29.606 11.232 28.548 1.00 0.00 C ATOM 21 OE1 GLU A 2 30.127 10.494 29.413 1.00 0.00 O ATOM 22 OE2 GLU A 2 29.414 12.453 28.742 1.00 0.00 O ATOM 0 H GLU A 2 31.826 11.910 27.550 1.00 0.00 H new ATOM 0 HA GLU A 2 31.812 11.196 24.824 1.00 0.00 H new ATOM 0 HB2 GLU A 2 29.960 9.768 25.387 1.00 0.00 H new ATOM 0 HB3 GLU A 2 31.094 9.743 26.722 1.00 0.00 H new ATOM 0 HG2 GLU A 2 28.480 11.292 26.723 1.00 0.00 H new ATOM 0 HG3 GLU A 2 28.683 9.683 27.386 1.00 0.00 H new ATOM 29 N ALA A 3 29.611 13.557 25.329 1.00 0.00 N ATOM 30 CA ALA A 3 28.901 14.633 24.581 1.00 0.00 C ATOM 31 C ALA A 3 29.761 15.426 23.546 1.00 0.00 C ATOM 32 O ALA A 3 29.312 15.630 22.414 1.00 0.00 O ATOM 33 CB ALA A 3 28.230 15.580 25.594 1.00 0.00 C ATOM 0 H ALA A 3 29.607 13.692 26.340 1.00 0.00 H new ATOM 0 HA ALA A 3 28.160 14.131 23.959 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.707 16.373 25.060 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.518 15.019 26.200 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.990 16.019 26.240 1.00 0.00 H new ATOM 39 N VAL A 4 30.992 15.831 23.923 1.00 0.00 N ATOM 40 CA VAL A 4 31.970 16.509 23.017 1.00 0.00 C ATOM 41 C VAL A 4 32.499 15.595 21.852 1.00 0.00 C ATOM 42 O VAL A 4 32.710 16.122 20.759 1.00 0.00 O ATOM 43 CB VAL A 4 33.127 17.162 23.863 1.00 0.00 C ATOM 44 CG1 VAL A 4 34.190 17.904 23.014 1.00 0.00 C ATOM 45 CG2 VAL A 4 32.631 18.166 24.937 1.00 0.00 C ATOM 0 H VAL A 4 31.347 15.700 24.870 1.00 0.00 H new ATOM 0 HA VAL A 4 31.434 17.305 22.501 1.00 0.00 H new ATOM 0 HB VAL A 4 33.577 16.293 24.343 1.00 0.00 H new ATOM 0 HG11 VAL A 4 34.951 18.325 23.671 1.00 0.00 H new ATOM 0 HG12 VAL A 4 34.656 17.203 22.321 1.00 0.00 H new ATOM 0 HG13 VAL A 4 33.712 18.706 22.452 1.00 0.00 H new ATOM 0 HG21 VAL A 4 33.486 18.573 25.477 1.00 0.00 H new ATOM 0 HG22 VAL A 4 32.088 18.978 24.453 1.00 0.00 H new ATOM 0 HG23 VAL A 4 31.970 17.654 25.636 1.00 0.00 H new ATOM 55 N LYS A 5 32.728 14.278 22.064 1.00 0.00 N ATOM 56 CA LYS A 5 33.317 13.358 21.046 1.00 0.00 C ATOM 57 C LYS A 5 32.534 13.250 19.701 1.00 0.00 C ATOM 58 O LYS A 5 33.138 13.495 18.655 1.00 0.00 O ATOM 59 CB LYS A 5 33.579 11.961 21.678 1.00 0.00 C ATOM 60 CG LYS A 5 34.782 11.911 22.649 1.00 0.00 C ATOM 61 CD LYS A 5 34.868 10.597 23.448 1.00 0.00 C ATOM 62 CE LYS A 5 36.019 10.602 24.470 1.00 0.00 C ATOM 63 NZ LYS A 5 36.071 9.340 25.228 1.00 0.00 N ATOM 0 H LYS A 5 32.511 13.816 22.947 1.00 0.00 H new ATOM 0 HA LYS A 5 34.262 13.814 20.753 1.00 0.00 H new ATOM 0 HB2 LYS A 5 32.683 11.645 22.213 1.00 0.00 H new ATOM 0 HB3 LYS A 5 33.744 11.240 20.878 1.00 0.00 H new ATOM 0 HG2 LYS A 5 35.703 12.044 22.082 1.00 0.00 H new ATOM 0 HG3 LYS A 5 34.713 12.747 23.345 1.00 0.00 H new ATOM 0 HD2 LYS A 5 33.925 10.430 23.969 1.00 0.00 H new ATOM 0 HD3 LYS A 5 35.003 9.764 22.758 1.00 0.00 H new ATOM 0 HE2 LYS A 5 36.966 10.757 23.953 1.00 0.00 H new ATOM 0 HE3 LYS A 5 35.892 11.437 25.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 36.857 9.376 25.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 35.176 9.206 25.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 36.217 8.547 24.572 1.00 0.00 H new ATOM 77 N PHE A 6 31.219 12.942 19.710 1.00 0.00 N ATOM 78 CA PHE A 6 30.368 12.993 18.478 1.00 0.00 C ATOM 79 C PHE A 6 30.209 14.389 17.785 1.00 0.00 C ATOM 80 O PHE A 6 30.131 14.437 16.554 1.00 0.00 O ATOM 81 CB PHE A 6 29.006 12.269 18.690 1.00 0.00 C ATOM 82 CG PHE A 6 28.036 12.814 19.762 1.00 0.00 C ATOM 83 CD1 PHE A 6 27.213 13.915 19.492 1.00 0.00 C ATOM 84 CD2 PHE A 6 27.945 12.182 21.007 1.00 0.00 C ATOM 85 CE1 PHE A 6 26.329 14.386 20.459 1.00 0.00 C ATOM 86 CE2 PHE A 6 27.048 12.645 21.966 1.00 0.00 C ATOM 87 CZ PHE A 6 26.247 13.751 21.695 1.00 0.00 C ATOM 0 H PHE A 6 30.715 12.655 20.549 1.00 0.00 H new ATOM 0 HA PHE A 6 30.949 12.435 17.744 1.00 0.00 H new ATOM 0 HB2 PHE A 6 28.479 12.270 17.736 1.00 0.00 H new ATOM 0 HB3 PHE A 6 29.219 11.229 18.935 1.00 0.00 H new ATOM 0 HD1 PHE A 6 27.265 14.401 18.529 1.00 0.00 H new ATOM 0 HD2 PHE A 6 28.573 11.331 21.225 1.00 0.00 H new ATOM 0 HE1 PHE A 6 25.707 15.244 20.250 1.00 0.00 H new ATOM 0 HE2 PHE A 6 26.974 12.146 22.921 1.00 0.00 H new ATOM 0 HZ PHE A 6 25.561 14.117 22.445 1.00 0.00 H new ATOM 97 N LEU A 7 30.190 15.501 18.550 1.00 0.00 N ATOM 98 CA LEU A 7 30.234 16.886 17.993 1.00 0.00 C ATOM 99 C LEU A 7 31.571 17.256 17.268 1.00 0.00 C ATOM 100 O LEU A 7 31.521 17.869 16.199 1.00 0.00 O ATOM 101 CB LEU A 7 29.902 17.926 19.105 1.00 0.00 C ATOM 102 CG LEU A 7 28.506 17.835 19.788 1.00 0.00 C ATOM 103 CD1 LEU A 7 28.434 18.774 21.008 1.00 0.00 C ATOM 104 CD2 LEU A 7 27.336 18.128 18.825 1.00 0.00 C ATOM 0 H LEU A 7 30.144 15.473 19.569 1.00 0.00 H new ATOM 0 HA LEU A 7 29.471 16.915 17.215 1.00 0.00 H new ATOM 0 HB2 LEU A 7 30.662 17.840 19.882 1.00 0.00 H new ATOM 0 HB3 LEU A 7 29.999 18.922 18.673 1.00 0.00 H new ATOM 0 HG LEU A 7 28.395 16.801 20.115 1.00 0.00 H new ATOM 0 HD11 LEU A 7 27.450 18.695 21.470 1.00 0.00 H new ATOM 0 HD12 LEU A 7 29.199 18.490 21.731 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.602 19.802 20.686 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.392 18.048 19.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.440 19.136 18.423 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.349 17.408 18.007 1.00 0.00 H new ATOM 116 N THR A 8 32.743 16.867 17.815 1.00 0.00 N ATOM 117 CA THR A 8 34.063 16.973 17.118 1.00 0.00 C ATOM 118 C THR A 8 34.250 16.040 15.872 1.00 0.00 C ATOM 119 O THR A 8 34.961 16.441 14.945 1.00 0.00 O ATOM 120 CB THR A 8 35.253 16.809 18.113 1.00 0.00 C ATOM 121 OG1 THR A 8 35.200 15.551 18.781 1.00 0.00 O ATOM 122 CG2 THR A 8 35.367 17.923 19.170 1.00 0.00 C ATOM 0 H THR A 8 32.811 16.469 18.752 1.00 0.00 H new ATOM 0 HA THR A 8 34.063 17.985 16.713 1.00 0.00 H new ATOM 0 HB THR A 8 36.139 16.875 17.482 1.00 0.00 H new ATOM 0 HG1 THR A 8 34.390 15.070 18.509 1.00 0.00 H new ATOM 0 HG21 THR A 8 36.222 17.725 19.817 1.00 0.00 H new ATOM 0 HG22 THR A 8 35.503 18.884 18.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 34.457 17.950 19.770 1.00 0.00 H new ATOM 130 N ASN A 9 33.623 14.842 15.818 1.00 0.00 N ATOM 131 CA ASN A 9 33.580 13.995 14.588 1.00 0.00 C ATOM 132 C ASN A 9 32.776 14.650 13.420 1.00 0.00 C ATOM 133 O ASN A 9 33.340 14.827 12.337 1.00 0.00 O ATOM 134 CB ASN A 9 33.050 12.561 14.893 1.00 0.00 C ATOM 135 CG ASN A 9 33.930 11.655 15.777 1.00 0.00 C ATOM 136 OD1 ASN A 9 33.568 11.309 16.900 1.00 0.00 O ATOM 137 ND2 ASN A 9 35.081 11.222 15.281 1.00 0.00 N ATOM 0 H ASN A 9 33.135 14.432 16.614 1.00 0.00 H new ATOM 0 HA ASN A 9 34.613 13.912 14.249 1.00 0.00 H new ATOM 0 HB2 ASN A 9 32.076 12.656 15.372 1.00 0.00 H new ATOM 0 HB3 ASN A 9 32.889 12.052 13.943 1.00 0.00 H new ATOM 0 HD21 ASN A 9 35.671 10.598 15.832 1.00 0.00 H new ATOM 0 HD22 ASN A 9 35.376 11.512 14.349 1.00 0.00 H new ATOM 144 N GLU A 10 31.495 15.015 13.643 1.00 0.00 N ATOM 145 CA GLU A 10 30.663 15.728 12.640 1.00 0.00 C ATOM 146 C GLU A 10 30.483 17.188 13.128 1.00 0.00 C ATOM 147 O GLU A 10 29.638 17.464 13.989 1.00 0.00 O ATOM 148 CB GLU A 10 29.300 15.005 12.434 1.00 0.00 C ATOM 149 CG GLU A 10 29.341 13.578 11.839 1.00 0.00 C ATOM 150 CD GLU A 10 29.863 13.502 10.401 1.00 0.00 C ATOM 151 OE1 GLU A 10 29.060 13.664 9.455 1.00 0.00 O ATOM 152 OE2 GLU A 10 31.081 13.285 10.211 1.00 0.00 O ATOM 0 H GLU A 10 31.007 14.826 14.519 1.00 0.00 H new ATOM 0 HA GLU A 10 31.153 15.731 11.666 1.00 0.00 H new ATOM 0 HB2 GLU A 10 28.795 14.955 13.399 1.00 0.00 H new ATOM 0 HB3 GLU A 10 28.683 15.625 11.783 1.00 0.00 H new ATOM 0 HG2 GLU A 10 29.969 12.952 12.473 1.00 0.00 H new ATOM 0 HG3 GLU A 10 28.336 13.157 11.870 1.00 0.00 H new ATOM 159 N THR A 11 31.286 18.117 12.571 1.00 0.00 N ATOM 160 CA THR A 11 31.220 19.569 12.922 1.00 0.00 C ATOM 161 C THR A 11 30.261 20.325 11.948 1.00 0.00 C ATOM 162 O THR A 11 30.686 21.116 11.099 1.00 0.00 O ATOM 163 CB THR A 11 32.645 20.200 12.995 1.00 0.00 C ATOM 164 OG1 THR A 11 33.345 20.044 11.762 1.00 0.00 O ATOM 165 CG2 THR A 11 33.533 19.674 14.134 1.00 0.00 C ATOM 0 H THR A 11 31.995 17.896 11.872 1.00 0.00 H new ATOM 0 HA THR A 11 30.797 19.671 13.921 1.00 0.00 H new ATOM 0 HB THR A 11 32.454 21.253 13.204 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.782 20.357 11.024 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.502 20.173 14.100 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.054 19.876 15.092 1.00 0.00 H new ATOM 0 HG23 THR A 11 33.674 18.599 14.019 1.00 0.00 H new ATOM 173 N ARG A 12 28.950 20.057 12.096 1.00 0.00 N ATOM 174 CA ARG A 12 27.878 20.637 11.237 1.00 0.00 C ATOM 175 C ARG A 12 27.184 21.871 11.889 1.00 0.00 C ATOM 176 O ARG A 12 26.932 22.849 11.182 1.00 0.00 O ATOM 177 CB ARG A 12 26.836 19.554 10.837 1.00 0.00 C ATOM 178 CG ARG A 12 27.331 18.283 10.097 1.00 0.00 C ATOM 179 CD ARG A 12 27.960 18.472 8.696 1.00 0.00 C ATOM 180 NE ARG A 12 29.380 18.916 8.712 1.00 0.00 N ATOM 181 CZ ARG A 12 30.446 18.100 8.843 1.00 0.00 C ATOM 182 NH1 ARG A 12 30.362 16.777 8.957 1.00 0.00 N ATOM 183 NH2 ARG A 12 31.649 18.644 8.862 1.00 0.00 N ATOM 0 H ARG A 12 28.594 19.429 12.817 1.00 0.00 H new ATOM 0 HA ARG A 12 28.365 20.998 10.331 1.00 0.00 H new ATOM 0 HB2 ARG A 12 26.329 19.231 11.746 1.00 0.00 H new ATOM 0 HB3 ARG A 12 26.086 20.033 10.207 1.00 0.00 H new ATOM 0 HG2 ARG A 12 28.066 17.789 10.732 1.00 0.00 H new ATOM 0 HG3 ARG A 12 26.486 17.601 9.997 1.00 0.00 H new ATOM 0 HD2 ARG A 12 27.893 17.530 8.152 1.00 0.00 H new ATOM 0 HD3 ARG A 12 27.370 19.203 8.142 1.00 0.00 H new ATOM 0 HE ARG A 12 29.561 19.915 8.616 1.00 0.00 H new ATOM 0 HH11 ARG A 12 29.450 16.321 8.948 1.00 0.00 H new ATOM 0 HH12 ARG A 12 31.210 16.219 9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 12 31.753 19.655 8.779 1.00 0.00 H new ATOM 0 HH22 ARG A 12 32.475 18.053 8.960 1.00 0.00 H new ATOM 197 N GLU A 13 26.892 21.835 13.211 1.00 0.00 N ATOM 198 CA GLU A 13 26.395 22.997 14.005 1.00 0.00 C ATOM 199 C GLU A 13 27.174 24.344 13.855 1.00 0.00 C ATOM 200 O GLU A 13 26.544 25.372 13.594 1.00 0.00 O ATOM 201 CB GLU A 13 26.145 22.597 15.495 1.00 0.00 C ATOM 202 CG GLU A 13 27.141 21.678 16.256 1.00 0.00 C ATOM 203 CD GLU A 13 28.564 22.212 16.441 1.00 0.00 C ATOM 204 OE1 GLU A 13 28.765 23.130 17.266 1.00 0.00 O ATOM 205 OE2 GLU A 13 29.489 21.717 15.759 1.00 0.00 O ATOM 0 H GLU A 13 26.995 20.988 13.769 1.00 0.00 H new ATOM 0 HA GLU A 13 25.439 23.243 13.542 1.00 0.00 H new ATOM 0 HB2 GLU A 13 26.066 23.523 16.065 1.00 0.00 H new ATOM 0 HB3 GLU A 13 25.169 22.113 15.536 1.00 0.00 H new ATOM 0 HG2 GLU A 13 26.725 21.468 17.242 1.00 0.00 H new ATOM 0 HG3 GLU A 13 27.200 20.727 15.726 1.00 0.00 H new ATOM 212 N ARG A 14 28.517 24.342 13.959 1.00 0.00 N ATOM 213 CA ARG A 14 29.361 25.544 13.693 1.00 0.00 C ATOM 214 C ARG A 14 29.353 26.096 12.228 1.00 0.00 C ATOM 215 O ARG A 14 29.465 27.312 12.054 1.00 0.00 O ATOM 216 CB ARG A 14 30.789 25.329 14.274 1.00 0.00 C ATOM 217 CG ARG A 14 31.697 24.244 13.638 1.00 0.00 C ATOM 218 CD ARG A 14 32.597 24.754 12.495 1.00 0.00 C ATOM 219 NE ARG A 14 33.418 23.655 11.934 1.00 0.00 N ATOM 220 CZ ARG A 14 34.234 23.778 10.871 1.00 0.00 C ATOM 221 NH1 ARG A 14 34.413 24.913 10.197 1.00 0.00 N ATOM 222 NH2 ARG A 14 34.898 22.709 10.473 1.00 0.00 N ATOM 0 H ARG A 14 29.054 23.517 14.227 1.00 0.00 H new ATOM 0 HA ARG A 14 28.880 26.364 14.226 1.00 0.00 H new ATOM 0 HB2 ARG A 14 31.318 26.280 14.212 1.00 0.00 H new ATOM 0 HB3 ARG A 14 30.683 25.092 15.333 1.00 0.00 H new ATOM 0 HG2 ARG A 14 32.328 23.814 14.416 1.00 0.00 H new ATOM 0 HG3 ARG A 14 31.068 23.439 13.257 1.00 0.00 H new ATOM 0 HD2 ARG A 14 31.980 25.190 11.709 1.00 0.00 H new ATOM 0 HD3 ARG A 14 33.248 25.546 12.866 1.00 0.00 H new ATOM 0 HE ARG A 14 33.361 22.742 12.385 1.00 0.00 H new ATOM 0 HH11 ARG A 14 33.916 25.758 10.479 1.00 0.00 H new ATOM 0 HH12 ARG A 14 35.048 24.937 9.399 1.00 0.00 H new ATOM 0 HH21 ARG A 14 34.784 21.824 10.968 1.00 0.00 H new ATOM 0 HH22 ARG A 14 35.525 22.768 9.671 1.00 0.00 H new ATOM 236 N GLU A 15 29.207 25.232 11.201 1.00 0.00 N ATOM 237 CA GLU A 15 29.086 25.657 9.776 1.00 0.00 C ATOM 238 C GLU A 15 27.700 26.273 9.399 1.00 0.00 C ATOM 239 O GLU A 15 27.679 27.280 8.688 1.00 0.00 O ATOM 240 CB GLU A 15 29.443 24.482 8.824 1.00 0.00 C ATOM 241 CG GLU A 15 30.913 24.010 8.891 1.00 0.00 C ATOM 242 CD GLU A 15 31.239 22.924 7.865 1.00 0.00 C ATOM 243 OE1 GLU A 15 30.922 21.741 8.117 1.00 0.00 O ATOM 244 OE2 GLU A 15 31.814 23.248 6.803 1.00 0.00 O ATOM 0 H GLU A 15 29.169 24.221 11.328 1.00 0.00 H new ATOM 0 HA GLU A 15 29.806 26.466 9.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.795 23.637 9.056 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.220 24.783 7.800 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.571 24.864 8.729 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.122 23.631 9.892 1.00 0.00 H new ATOM 251 N VAL A 16 26.562 25.705 9.859 1.00 0.00 N ATOM 252 CA VAL A 16 25.204 26.304 9.642 1.00 0.00 C ATOM 253 C VAL A 16 24.959 27.654 10.398 1.00 0.00 C ATOM 254 O VAL A 16 24.377 28.566 9.805 1.00 0.00 O ATOM 255 CB VAL A 16 24.031 25.282 9.836 1.00 0.00 C ATOM 256 CG1 VAL A 16 24.080 24.109 8.829 1.00 0.00 C ATOM 257 CG2 VAL A 16 23.854 24.735 11.272 1.00 0.00 C ATOM 0 H VAL A 16 26.546 24.831 10.385 1.00 0.00 H new ATOM 0 HA VAL A 16 25.203 26.571 8.585 1.00 0.00 H new ATOM 0 HB VAL A 16 23.150 25.891 9.633 1.00 0.00 H new ATOM 0 HG11 VAL A 16 23.243 23.436 9.014 1.00 0.00 H new ATOM 0 HG12 VAL A 16 24.015 24.499 7.813 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.017 23.565 8.950 1.00 0.00 H new ATOM 0 HG21 VAL A 16 23.017 24.038 11.295 1.00 0.00 H new ATOM 0 HG22 VAL A 16 24.764 24.220 11.580 1.00 0.00 H new ATOM 0 HG23 VAL A 16 23.657 25.562 11.954 1.00 0.00 H new ATOM 267 N PHE A 17 25.418 27.800 11.662 1.00 0.00 N ATOM 268 CA PHE A 17 25.438 29.112 12.377 1.00 0.00 C ATOM 269 C PHE A 17 26.491 30.158 11.885 1.00 0.00 C ATOM 270 O PHE A 17 26.257 31.355 12.087 1.00 0.00 O ATOM 271 CB PHE A 17 25.507 28.884 13.916 1.00 0.00 C ATOM 272 CG PHE A 17 24.154 28.509 14.558 1.00 0.00 C ATOM 273 CD1 PHE A 17 23.228 29.515 14.860 1.00 0.00 C ATOM 274 CD2 PHE A 17 23.820 27.174 14.813 1.00 0.00 C ATOM 275 CE1 PHE A 17 21.987 29.190 15.401 1.00 0.00 C ATOM 276 CE2 PHE A 17 22.578 26.851 15.354 1.00 0.00 C ATOM 277 CZ PHE A 17 21.663 27.859 15.648 1.00 0.00 C ATOM 0 H PHE A 17 25.783 27.025 12.216 1.00 0.00 H new ATOM 0 HA PHE A 17 24.493 29.589 12.115 1.00 0.00 H new ATOM 0 HB2 PHE A 17 26.227 28.093 14.123 1.00 0.00 H new ATOM 0 HB3 PHE A 17 25.884 29.790 14.390 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.478 30.549 14.672 1.00 0.00 H new ATOM 0 HD2 PHE A 17 24.529 26.391 14.589 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.276 29.970 15.629 1.00 0.00 H new ATOM 0 HE2 PHE A 17 22.324 25.819 15.546 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.700 27.608 16.068 1.00 0.00 H new ATOM 287 N ASP A 18 27.582 29.760 11.191 1.00 0.00 N ATOM 288 CA ASP A 18 28.395 30.688 10.348 1.00 0.00 C ATOM 289 C ASP A 18 27.592 31.385 9.195 1.00 0.00 C ATOM 290 O ASP A 18 27.768 32.590 9.000 1.00 0.00 O ATOM 291 CB ASP A 18 29.647 29.924 9.835 1.00 0.00 C ATOM 292 CG ASP A 18 30.702 30.777 9.115 1.00 0.00 C ATOM 293 OD1 ASP A 18 31.499 31.456 9.799 1.00 0.00 O ATOM 294 OD2 ASP A 18 30.733 30.771 7.864 1.00 0.00 O ATOM 0 H ASP A 18 27.926 28.800 11.194 1.00 0.00 H new ATOM 0 HA ASP A 18 28.708 31.523 10.974 1.00 0.00 H new ATOM 0 HB2 ASP A 18 30.122 29.432 10.684 1.00 0.00 H new ATOM 0 HB3 ASP A 18 29.317 29.138 9.155 1.00 0.00 H new ATOM 299 N ARG A 19 26.707 30.657 8.477 1.00 0.00 N ATOM 300 CA ARG A 19 25.749 31.259 7.512 1.00 0.00 C ATOM 301 C ARG A 19 24.484 31.720 8.300 1.00 0.00 C ATOM 302 O ARG A 19 23.528 30.955 8.478 1.00 0.00 O ATOM 303 CB ARG A 19 25.388 30.252 6.379 1.00 0.00 C ATOM 304 CG ARG A 19 26.484 29.922 5.334 1.00 0.00 C ATOM 305 CD ARG A 19 27.548 28.907 5.798 1.00 0.00 C ATOM 306 NE ARG A 19 28.490 28.566 4.706 1.00 0.00 N ATOM 307 CZ ARG A 19 29.568 27.771 4.852 1.00 0.00 C ATOM 308 NH1 ARG A 19 29.922 27.198 6.003 1.00 0.00 N ATOM 309 NH2 ARG A 19 30.321 27.545 3.791 1.00 0.00 N ATOM 0 H ARG A 19 26.634 29.642 8.547 1.00 0.00 H new ATOM 0 HA ARG A 19 26.204 32.121 7.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 25.078 29.318 6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 19 24.522 30.644 5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 19 26.003 29.535 4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 19 26.986 30.848 5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 19 28.102 29.320 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 19 27.057 28.001 6.152 1.00 0.00 H new ATOM 0 HE ARG A 19 28.310 28.959 3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 19 29.363 27.351 6.842 1.00 0.00 H new ATOM 0 HH12 ARG A 19 30.752 26.606 6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.079 27.968 2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.144 26.948 3.868 1.00 0.00 H new ATOM 323 N LEU A 20 24.505 32.976 8.790 1.00 0.00 N ATOM 324 CA LEU A 20 23.435 33.527 9.675 1.00 0.00 C ATOM 325 C LEU A 20 22.039 33.764 9.017 1.00 0.00 C ATOM 326 O LEU A 20 21.026 33.532 9.681 1.00 0.00 O ATOM 327 CB LEU A 20 23.969 34.712 10.531 1.00 0.00 C ATOM 328 CG LEU A 20 24.458 36.014 9.825 1.00 0.00 C ATOM 329 CD1 LEU A 20 23.317 37.007 9.523 1.00 0.00 C ATOM 330 CD2 LEU A 20 25.532 36.728 10.673 1.00 0.00 C ATOM 0 H LEU A 20 25.254 33.640 8.591 1.00 0.00 H new ATOM 0 HA LEU A 20 23.190 32.719 10.364 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.178 34.995 11.225 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.798 34.334 11.129 1.00 0.00 H new ATOM 0 HG LEU A 20 24.880 35.693 8.873 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.724 37.891 9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.586 36.533 8.868 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.834 37.300 10.455 1.00 0.00 H new ATOM 0 HD21 LEU A 20 25.858 37.633 10.160 1.00 0.00 H new ATOM 0 HD22 LEU A 20 25.113 36.992 11.644 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.385 36.064 10.814 1.00 0.00 H new ATOM 342 N GLY A 21 21.966 34.150 7.726 1.00 0.00 N ATOM 343 CA GLY A 21 20.694 34.165 6.960 1.00 0.00 C ATOM 344 C GLY A 21 19.949 32.812 6.827 1.00 0.00 C ATOM 345 O GLY A 21 18.752 32.758 7.119 1.00 0.00 O ATOM 0 H GLY A 21 22.775 34.458 7.187 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.020 34.880 7.432 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.904 34.538 5.958 1.00 0.00 H new ATOM 349 N MET A 22 20.654 31.738 6.411 1.00 0.00 N ATOM 350 CA MET A 22 20.059 30.375 6.276 1.00 0.00 C ATOM 351 C MET A 22 20.236 29.540 7.589 1.00 0.00 C ATOM 352 O MET A 22 20.980 28.554 7.627 1.00 0.00 O ATOM 353 CB MET A 22 20.675 29.664 5.037 1.00 0.00 C ATOM 354 CG MET A 22 20.395 30.307 3.668 1.00 0.00 C ATOM 355 SD MET A 22 21.183 29.310 2.386 1.00 0.00 S ATOM 356 CE MET A 22 21.008 30.396 0.956 1.00 0.00 C ATOM 0 H MET A 22 21.642 31.781 6.160 1.00 0.00 H new ATOM 0 HA MET A 22 18.984 30.467 6.119 1.00 0.00 H new ATOM 0 HB2 MET A 22 21.755 29.612 5.175 1.00 0.00 H new ATOM 0 HB3 MET A 22 20.307 28.638 5.014 1.00 0.00 H new ATOM 0 HG2 MET A 22 19.321 30.368 3.492 1.00 0.00 H new ATOM 0 HG3 MET A 22 20.780 31.326 3.644 1.00 0.00 H new ATOM 0 HE1 MET A 22 21.448 29.919 0.081 1.00 0.00 H new ATOM 0 HE2 MET A 22 19.951 30.587 0.772 1.00 0.00 H new ATOM 0 HE3 MET A 22 21.519 31.339 1.151 1.00 0.00 H new ATOM 366 N ILE A 23 19.519 29.943 8.657 1.00 0.00 N ATOM 367 CA ILE A 23 19.480 29.229 9.970 1.00 0.00 C ATOM 368 C ILE A 23 18.293 29.799 10.813 1.00 0.00 C ATOM 369 O ILE A 23 17.377 29.036 11.135 1.00 0.00 O ATOM 370 CB ILE A 23 20.855 29.091 10.733 1.00 0.00 C ATOM 371 CG1 ILE A 23 20.836 28.136 11.959 1.00 0.00 C ATOM 372 CG2 ILE A 23 21.493 30.437 11.142 1.00 0.00 C ATOM 373 CD1 ILE A 23 20.472 26.673 11.660 1.00 0.00 C ATOM 0 H ILE A 23 18.940 30.783 8.642 1.00 0.00 H new ATOM 0 HA ILE A 23 19.287 28.175 9.768 1.00 0.00 H new ATOM 0 HB ILE A 23 21.484 28.631 9.971 1.00 0.00 H new ATOM 0 HG12 ILE A 23 21.820 28.158 12.428 1.00 0.00 H new ATOM 0 HG13 ILE A 23 20.126 28.526 12.689 1.00 0.00 H new ATOM 0 HG21 ILE A 23 22.434 30.251 11.660 1.00 0.00 H new ATOM 0 HG22 ILE A 23 21.682 31.036 10.251 1.00 0.00 H new ATOM 0 HG23 ILE A 23 20.814 30.975 11.804 1.00 0.00 H new ATOM 0 HD11 ILE A 23 20.489 26.097 12.585 1.00 0.00 H new ATOM 0 HD12 ILE A 23 19.474 26.628 11.223 1.00 0.00 H new ATOM 0 HD13 ILE A 23 21.194 26.254 10.959 1.00 0.00 H new ATOM 385 N TYR A 24 18.280 31.114 11.140 1.00 0.00 N ATOM 386 CA TYR A 24 17.090 31.796 11.733 1.00 0.00 C ATOM 387 C TYR A 24 15.843 31.952 10.802 1.00 0.00 C ATOM 388 O TYR A 24 14.725 31.946 11.319 1.00 0.00 O ATOM 389 CB TYR A 24 17.472 33.116 12.468 1.00 0.00 C ATOM 390 CG TYR A 24 18.179 34.267 11.711 1.00 0.00 C ATOM 391 CD1 TYR A 24 17.556 34.935 10.649 1.00 0.00 C ATOM 392 CD2 TYR A 24 19.428 34.720 12.157 1.00 0.00 C ATOM 393 CE1 TYR A 24 18.182 36.009 10.023 1.00 0.00 C ATOM 394 CE2 TYR A 24 20.044 35.810 11.546 1.00 0.00 C ATOM 395 CZ TYR A 24 19.424 36.449 10.474 1.00 0.00 C ATOM 396 OH TYR A 24 20.029 37.519 9.869 1.00 0.00 O ATOM 0 H TYR A 24 19.081 31.731 11.005 1.00 0.00 H new ATOM 0 HA TYR A 24 16.738 31.089 12.484 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.554 33.526 12.889 1.00 0.00 H new ATOM 0 HB3 TYR A 24 18.113 32.842 13.306 1.00 0.00 H new ATOM 0 HD1 TYR A 24 16.581 34.614 10.313 1.00 0.00 H new ATOM 0 HD2 TYR A 24 19.917 34.220 12.980 1.00 0.00 H new ATOM 0 HE1 TYR A 24 17.705 36.501 9.188 1.00 0.00 H new ATOM 0 HE2 TYR A 24 21.001 36.160 11.903 1.00 0.00 H new ATOM 0 HH TYR A 24 20.584 37.994 10.523 1.00 0.00 H new ATOM 406 N THR A 25 16.007 32.053 9.465 1.00 0.00 N ATOM 407 CA THR A 25 14.878 31.957 8.489 1.00 0.00 C ATOM 408 C THR A 25 14.223 30.532 8.438 1.00 0.00 C ATOM 409 O THR A 25 12.993 30.442 8.382 1.00 0.00 O ATOM 410 CB THR A 25 15.350 32.466 7.090 1.00 0.00 C ATOM 411 OG1 THR A 25 15.905 33.775 7.200 1.00 0.00 O ATOM 412 CG2 THR A 25 14.243 32.548 6.023 1.00 0.00 C ATOM 0 H THR A 25 16.915 32.202 9.025 1.00 0.00 H new ATOM 0 HA THR A 25 14.075 32.607 8.835 1.00 0.00 H new ATOM 0 HB THR A 25 16.079 31.722 6.767 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.883 33.717 7.198 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.666 32.911 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.814 31.558 5.867 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.464 33.233 6.359 1.00 0.00 H new ATOM 420 N VAL A 26 15.024 29.442 8.488 1.00 0.00 N ATOM 421 CA VAL A 26 14.527 28.036 8.600 1.00 0.00 C ATOM 422 C VAL A 26 13.716 27.795 9.924 1.00 0.00 C ATOM 423 O VAL A 26 12.566 27.354 9.841 1.00 0.00 O ATOM 424 CB VAL A 26 15.699 27.006 8.390 1.00 0.00 C ATOM 425 CG1 VAL A 26 15.224 25.531 8.409 1.00 0.00 C ATOM 426 CG2 VAL A 26 16.507 27.213 7.083 1.00 0.00 C ATOM 0 H VAL A 26 16.041 29.506 8.452 1.00 0.00 H new ATOM 0 HA VAL A 26 13.814 27.867 7.793 1.00 0.00 H new ATOM 0 HB VAL A 26 16.347 27.207 9.243 1.00 0.00 H new ATOM 0 HG11 VAL A 26 16.079 24.872 8.259 1.00 0.00 H new ATOM 0 HG12 VAL A 26 14.760 25.311 9.370 1.00 0.00 H new ATOM 0 HG13 VAL A 26 14.499 25.372 7.611 1.00 0.00 H new ATOM 0 HG21 VAL A 26 17.294 26.461 7.019 1.00 0.00 H new ATOM 0 HG22 VAL A 26 15.842 27.117 6.225 1.00 0.00 H new ATOM 0 HG23 VAL A 26 16.954 28.207 7.085 1.00 0.00 H new ATOM 436 N GLY A 27 14.288 28.105 11.108 1.00 0.00 N ATOM 437 CA GLY A 27 13.570 28.040 12.409 1.00 0.00 C ATOM 438 C GLY A 27 12.282 28.888 12.567 1.00 0.00 C ATOM 439 O GLY A 27 11.272 28.363 13.043 1.00 0.00 O ATOM 0 H GLY A 27 15.258 28.407 11.193 1.00 0.00 H new ATOM 0 HA2 GLY A 27 13.310 26.998 12.596 1.00 0.00 H new ATOM 0 HA3 GLY A 27 14.267 28.340 13.191 1.00 0.00 H new ATOM 443 N TYR A 28 12.311 30.168 12.145 1.00 0.00 N ATOM 444 CA TYR A 28 11.104 31.043 12.066 1.00 0.00 C ATOM 445 C TYR A 28 9.939 30.523 11.156 1.00 0.00 C ATOM 446 O TYR A 28 8.776 30.669 11.546 1.00 0.00 O ATOM 447 CB TYR A 28 11.572 32.475 11.672 1.00 0.00 C ATOM 448 CG TYR A 28 10.507 33.584 11.775 1.00 0.00 C ATOM 449 CD1 TYR A 28 10.170 34.127 13.020 1.00 0.00 C ATOM 450 CD2 TYR A 28 9.856 34.047 10.625 1.00 0.00 C ATOM 451 CE1 TYR A 28 9.193 35.115 13.113 1.00 0.00 C ATOM 452 CE2 TYR A 28 8.879 35.035 10.721 1.00 0.00 C ATOM 453 CZ TYR A 28 8.548 35.569 11.964 1.00 0.00 C ATOM 454 OH TYR A 28 7.584 36.539 12.058 1.00 0.00 O ATOM 0 H TYR A 28 13.169 30.633 11.847 1.00 0.00 H new ATOM 0 HA TYR A 28 10.642 31.041 13.053 1.00 0.00 H new ATOM 0 HB2 TYR A 28 12.415 32.748 12.306 1.00 0.00 H new ATOM 0 HB3 TYR A 28 11.941 32.446 10.647 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.669 33.779 13.912 1.00 0.00 H new ATOM 0 HD2 TYR A 28 10.113 33.636 9.660 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.935 35.530 14.076 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.378 35.387 9.831 1.00 0.00 H new ATOM 0 HH TYR A 28 7.236 36.742 11.165 1.00 0.00 H new ATOM 464 N SER A 29 10.235 29.913 9.988 1.00 0.00 N ATOM 465 CA SER A 29 9.220 29.228 9.139 1.00 0.00 C ATOM 466 C SER A 29 8.449 28.059 9.837 1.00 0.00 C ATOM 467 O SER A 29 7.219 28.025 9.739 1.00 0.00 O ATOM 468 CB SER A 29 9.897 28.779 7.824 1.00 0.00 C ATOM 469 OG SER A 29 8.938 28.289 6.893 1.00 0.00 O ATOM 0 H SER A 29 11.179 29.878 9.603 1.00 0.00 H new ATOM 0 HA SER A 29 8.433 29.954 8.932 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.438 29.618 7.386 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.631 28.002 8.037 1.00 0.00 H new ATOM 0 HG SER A 29 9.393 28.013 6.070 1.00 0.00 H new ATOM 475 N VAL A 30 9.146 27.144 10.550 1.00 0.00 N ATOM 476 CA VAL A 30 8.497 26.079 11.371 1.00 0.00 C ATOM 477 C VAL A 30 8.224 26.619 12.813 1.00 0.00 C ATOM 478 O VAL A 30 9.065 26.506 13.710 1.00 0.00 O ATOM 479 CB VAL A 30 9.281 24.719 11.325 1.00 0.00 C ATOM 480 CG1 VAL A 30 9.151 24.019 9.952 1.00 0.00 C ATOM 481 CG2 VAL A 30 10.776 24.763 11.731 1.00 0.00 C ATOM 0 H VAL A 30 10.165 27.117 10.577 1.00 0.00 H new ATOM 0 HA VAL A 30 7.529 25.834 10.934 1.00 0.00 H new ATOM 0 HB VAL A 30 8.783 24.142 12.104 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.709 23.083 9.967 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.101 23.812 9.747 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.552 24.668 9.173 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.203 23.763 11.657 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.314 25.437 11.065 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.864 25.120 12.757 1.00 0.00 H new ATOM 491 N CYS A 31 7.034 27.221 13.014 1.00 0.00 N ATOM 492 CA CYS A 31 6.604 27.771 14.324 1.00 0.00 C ATOM 493 C CYS A 31 5.096 27.501 14.488 1.00 0.00 C ATOM 494 O CYS A 31 4.728 26.667 15.346 1.00 0.00 O ATOM 495 CB CYS A 31 6.932 29.276 14.454 1.00 0.00 C ATOM 496 SG CYS A 31 8.713 29.535 14.542 1.00 0.00 S ATOM 497 OXT CYS A 31 4.270 28.111 13.769 1.00 0.00 O ATOM 0 H CYS A 31 6.341 27.342 12.275 1.00 0.00 H new ATOM 0 HA CYS A 31 7.155 27.276 15.124 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.523 29.817 13.601 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.456 29.681 15.347 1.00 0.00 H new ATOM 0 HG CYS A 31 9.328 28.441 14.204 1.00 0.00 H new TER 502 CYS A 31 END