USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) HEADER TOXIN 28-MAR-94 1ERA TITLE TERTIARY STRUCTURE OF ERABUTOXIN B IN AQUEOUS SOLUTION TITLE 2 ELUCIDATED BY TWO-DIMENSIONAL NUCLEAR MAGNETIC RESONANCE COMPND MOL_ID: 1; COMPND 2 MOLECULE: ERABUTOXIN B; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LATICAUDA SEMIFASCIATA; SOURCE 3 ORGANISM_COMMON: BROAD-BANDED BLUE SEA KRAIT; SOURCE 4 ORGANISM_TAXID: 8631 KEYWDS TOXIN EXPDTA SOLUTION NMR AUTHOR H.HATANAKA,D.KOHDA,F.INAGAKI REVDAT 3 24-FEB-09 1ERA 1 VERSN REVDAT 2 01-APR-03 1ERA 1 JRNL REVDAT 1 22-JUN-94 1ERA 0 JRNL AUTH H.HATANAKA,M.OKA,D.KOHDA,S.TATE,A.SUDA,N.TAMIYA, JRNL AUTH 2 F.INAGAKI JRNL TITL TERTIARY STRUCTURE OF ERABUTOXIN B IN AQUEOUS JRNL TITL 2 SOLUTION AS ELUCIDATED BY TWO-DIMENSIONAL NUCLEAR JRNL TITL 3 MAGNETIC RESONANCE. JRNL REF J.MOL.BIOL. V. 240 155 1994 JRNL REFN ISSN 0022-2836 JRNL PMID 8027999 JRNL DOI 10.1006/JMBI.1994.1429 REMARK 1 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 1ERA 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 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 HIS A 6 CG HIS A 6 ND1 -0.103 REMARK 500 HIS A 26 CG HIS A 26 ND1 -0.101 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 A 29 CD1 - NE1 - CE2 ANGL. DEV. = 5.8 DEGREES REMARK 500 TRP A 29 NE1 - CE2 - CZ2 ANGL. DEV. = 7.6 DEGREES REMARK 500 LYS A 47 CD - CE - NZ ANGL. DEV. = -27.3 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 HIS A 6 -160.95 -126.82 REMARK 500 SER A 8 -142.65 41.07 REMARK 500 PRO A 11 89.55 -42.07 REMARK 500 PRO A 19 151.22 -49.48 REMARK 500 TRP A 29 134.02 -173.60 REMARK 500 ASP A 31 -135.11 -140.01 REMARK 500 CYS A 43 94.09 -29.33 REMARK 500 GLU A 56 36.47 -79.01 REMARK 500 GLU A 58 158.40 -46.82 REMARK 500 VAL A 59 88.57 28.76 REMARK 500 CYS A 60 17.95 -141.74 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 1 0.30 SIDE_CHAIN REMARK 500 ARG A 33 0.26 SIDE_CHAIN REMARK 500 ARG A 39 0.31 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1ERA A 1 62 UNP Q90VW1 NXSB_LATSE 22 83 SEQRES 1 A 62 ARG ILE CYS PHE ASN HIS GLN SER SER GLN PRO GLN THR SEQRES 2 A 62 THR LYS THR CYS SER PRO GLY GLU SER SER CYS TYR HIS SEQRES 3 A 62 LYS GLN TRP SER ASP PHE ARG GLY THR ILE ILE GLU ARG SEQRES 4 A 62 GLY CYS GLY CYS PRO THR VAL LYS PRO GLY ILE LYS LEU SEQRES 5 A 62 SER CYS CYS GLU SER GLU VAL CYS ASN ASN SHEET 1 AB 2 ILE A 2 ASN A 5 0 SHEET 2 AB 2 THR A 13 THR A 16 -1 O LYS A 15 N CYS A 3 SHEET 1 DCE 3 THR A 35 CYS A 41 0 SHEET 2 DCE 3 SER A 23 SER A 30 -1 N TYR A 25 O GLY A 40 SHEET 3 DCE 3 ILE A 50 GLU A 56 -1 O SER A 53 N HIS A 26 SSBOND *** CYS A 3 CYS A 24 1555 1555 2.02 SSBOND *** CYS A 17 CYS A 41 1555 1555 2.02 SSBOND *** CYS A 43 CYS A 54 1555 1555 2.02 SSBOND *** CYS A 55 CYS A 60 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 HIS : no HE2:sc= -4.67! C(o=-4.8!,f=-9.1!) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.146 K(o=-4.8,f=-9.3!) USER MOD Set 2.1: A 5 ASN : amide:sc= -3.44! C(o=-16!,f=-20!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -13.3! C(o=-16!,f=-17!) USER MOD Set 2.3: A 13 THR OG1 : rot 90:sc= 1.18 USER MOD Single : A 1 ARG N :NH3+ 149:sc= 0.0566 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -8.17! K(o=-8.2!,f=-3.6) USER MOD Single : A 8 SER OG : rot -145:sc= 0.176 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -8.27! C(o=-8.3!,f=-5.3!) USER MOD Single : A 12 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.19) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.151 USER MOD Single : A 22 SER OG : rot 180:sc= 0.00123 USER MOD Single : A 23 SER OG : rot -144:sc= -0.0383 USER MOD Single : A 25 TYR OH : rot -20:sc= 1.09 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 39:sc= 0.917 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.071 USER MOD Single : A 47 LYS NZ :NH3+ 141:sc= -1.41! (180deg=-5.06!) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.173) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -4.98! C(o=-5!,f=-8.3!) USER MOD Single : A 62 ASN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.000 0.000 0.000 1.00 1.15 N ATOM 2 CA ARG A 1 0.269 1.110 0.951 1.00 0.72 C ATOM 3 C ARG A 1 0.788 2.330 0.197 1.00 0.69 C ATOM 4 O ARG A 1 1.095 2.251 -0.976 1.00 1.11 O ATOM 5 CB ARG A 1 1.330 0.680 1.971 1.00 0.88 C ATOM 6 CG ARG A 1 0.703 0.661 3.365 1.00 1.08 C ATOM 7 CD ARG A 1 1.784 0.331 4.394 1.00 1.06 C ATOM 8 NE ARG A 1 1.150 0.197 5.735 1.00 0.78 N ATOM 9 CZ ARG A 1 0.788 -0.983 6.158 1.00 1.06 C ATOM 10 NH1 ARG A 1 1.710 -1.836 6.511 1.00 1.88 N ATOM 11 NH2 ARG A 1 -0.484 -1.269 6.216 1.00 1.88 N ATOM 0 H1 ARG A 1 0.162 -0.911 0.475 1.00 1.15 H new ATOM 0 H2 ARG A 1 -0.987 0.051 -0.323 1.00 1.15 H new ATOM 0 H3 ARG A 1 0.637 0.082 -0.818 1.00 1.15 H new ATOM 0 HA ARG A 1 -0.661 1.358 1.463 1.00 0.72 H new ATOM 0 HB2 ARG A 1 1.716 -0.308 1.719 1.00 0.88 H new ATOM 0 HB3 ARG A 1 2.175 1.368 1.948 1.00 0.88 H new ATOM 0 HG2 ARG A 1 0.254 1.629 3.589 1.00 1.08 H new ATOM 0 HG3 ARG A 1 -0.096 -0.079 3.408 1.00 1.08 H new ATOM 0 HD2 ARG A 1 2.292 -0.595 4.123 1.00 1.06 H new ATOM 0 HD3 ARG A 1 2.540 1.116 4.411 1.00 1.06 H new ATOM 0 HE ARG A 1 1.000 1.021 6.318 1.00 0.78 H new ATOM 0 HH11 ARG A 1 2.695 -1.576 6.454 1.00 1.88 H new ATOM 0 HH12 ARG A 1 1.446 -2.763 6.844 1.00 1.88 H new ATOM 0 HH21 ARG A 1 -1.176 -0.575 5.933 1.00 1.88 H new ATOM 0 HH22 ARG A 1 -0.786 -2.186 6.544 1.00 1.88 H new ATOM 27 N ILE A 2 0.877 3.438 0.884 1.00 0.34 N ATOM 28 CA ILE A 2 1.375 4.673 0.218 1.00 0.29 C ATOM 29 C ILE A 2 2.200 5.518 1.176 1.00 0.26 C ATOM 30 O ILE A 2 2.108 5.377 2.376 1.00 0.27 O ATOM 31 CB ILE A 2 0.168 5.507 -0.242 1.00 0.30 C ATOM 32 CG1 ILE A 2 -0.449 4.851 -1.480 1.00 0.40 C ATOM 33 CG2 ILE A 2 0.652 6.933 -0.617 1.00 0.31 C ATOM 34 CD1 ILE A 2 -1.676 5.642 -1.926 1.00 0.46 C ATOM 0 H ILE A 2 0.629 3.540 1.868 1.00 0.34 H new ATOM 0 HA ILE A 2 2.001 4.382 -0.626 1.00 0.29 H new ATOM 0 HB ILE A 2 -0.571 5.562 0.558 1.00 0.30 H new ATOM 0 HG12 ILE A 2 0.284 4.813 -2.286 1.00 0.40 H new ATOM 0 HG13 ILE A 2 -0.730 3.822 -1.256 1.00 0.40 H new ATOM 0 HG21 ILE A 2 -0.198 7.531 -0.945 1.00 0.31 H new ATOM 0 HG22 ILE A 2 1.112 7.402 0.253 1.00 0.31 H new ATOM 0 HG23 ILE A 2 1.383 6.869 -1.423 1.00 0.31 H new ATOM 0 HD11 ILE A 2 -2.112 5.171 -2.807 1.00 0.46 H new ATOM 0 HD12 ILE A 2 -2.411 5.657 -1.122 1.00 0.46 H new ATOM 0 HD13 ILE A 2 -1.382 6.663 -2.168 1.00 0.46 H new ATOM 46 N CYS A 3 2.982 6.391 0.609 1.00 0.27 N ATOM 47 CA CYS A 3 3.838 7.281 1.439 1.00 0.27 C ATOM 48 C CYS A 3 4.207 8.531 0.646 1.00 0.27 C ATOM 49 O CYS A 3 4.637 8.450 -0.489 1.00 0.34 O ATOM 50 CB CYS A 3 5.136 6.556 1.821 1.00 0.33 C ATOM 51 SG CYS A 3 5.046 5.171 2.991 1.00 0.40 S ATOM 0 H CYS A 3 3.066 6.527 -0.398 1.00 0.27 H new ATOM 0 HA CYS A 3 3.283 7.553 2.337 1.00 0.27 H new ATOM 0 HB2 CYS A 3 5.590 6.184 0.902 1.00 0.33 H new ATOM 0 HB3 CYS A 3 5.819 7.297 2.237 1.00 0.33 H new ATOM 56 N PHE A 4 4.029 9.660 1.261 1.00 0.24 N ATOM 57 CA PHE A 4 4.358 10.939 0.574 1.00 0.27 C ATOM 58 C PHE A 4 5.851 11.040 0.307 1.00 0.28 C ATOM 59 O PHE A 4 6.645 10.570 1.095 1.00 0.36 O ATOM 60 CB PHE A 4 3.926 12.080 1.485 1.00 0.33 C ATOM 61 CG PHE A 4 2.408 12.183 1.449 1.00 0.38 C ATOM 62 CD1 PHE A 4 1.759 12.480 0.267 1.00 1.47 C ATOM 63 CD2 PHE A 4 1.664 11.882 2.569 1.00 1.56 C ATOM 64 CE1 PHE A 4 0.384 12.459 0.200 1.00 1.44 C ATOM 65 CE2 PHE A 4 0.287 11.861 2.504 1.00 1.62 C ATOM 66 CZ PHE A 4 -0.352 12.146 1.315 1.00 0.54 C ATOM 0 H PHE A 4 3.670 9.756 2.211 1.00 0.24 H new ATOM 0 HA PHE A 4 3.841 10.986 -0.384 1.00 0.27 H new ATOM 0 HB2 PHE A 4 4.269 11.901 2.504 1.00 0.33 H new ATOM 0 HB3 PHE A 4 4.376 13.017 1.157 1.00 0.33 H new ATOM 0 HD1 PHE A 4 2.334 12.731 -0.612 1.00 1.47 H new ATOM 0 HD2 PHE A 4 2.162 11.662 3.502 1.00 1.56 H new ATOM 0 HE1 PHE A 4 -0.115 12.689 -0.730 1.00 1.44 H new ATOM 0 HE2 PHE A 4 -0.291 11.621 3.384 1.00 1.62 H new ATOM 0 HZ PHE A 4 -1.430 12.123 1.262 1.00 0.54 H new ATOM 76 N ASN A 5 6.203 11.659 -0.798 1.00 0.31 N ATOM 77 CA ASN A 5 7.662 11.787 -1.119 1.00 0.36 C ATOM 78 C ASN A 5 8.110 13.206 -1.469 1.00 0.40 C ATOM 79 O ASN A 5 8.840 13.392 -2.423 1.00 0.45 O ATOM 80 CB ASN A 5 7.965 10.890 -2.320 1.00 0.43 C ATOM 81 CG ASN A 5 7.159 11.375 -3.527 1.00 0.59 C ATOM 82 OD1 ASN A 5 7.199 12.534 -3.892 1.00 1.47 O ATOM 83 ND2 ASN A 5 6.415 10.523 -4.174 1.00 0.91 N ATOM 0 H ASN A 5 5.561 12.071 -1.475 1.00 0.31 H new ATOM 0 HA ASN A 5 8.204 11.499 -0.219 1.00 0.36 H new ATOM 0 HB2 ASN A 5 9.031 10.913 -2.546 1.00 0.43 H new ATOM 0 HB3 ASN A 5 7.710 9.855 -2.090 1.00 0.43 H new ATOM 0 HD21 ASN A 5 5.871 10.830 -4.981 1.00 0.91 H new ATOM 0 HD22 ASN A 5 6.376 9.549 -3.874 1.00 0.91 H new ATOM 90 N HIS A 6 7.677 14.174 -0.706 1.00 0.45 N ATOM 91 CA HIS A 6 8.092 15.582 -1.003 1.00 0.58 C ATOM 92 C HIS A 6 8.700 16.251 0.236 1.00 0.55 C ATOM 93 O HIS A 6 9.112 15.585 1.164 1.00 0.83 O ATOM 94 CB HIS A 6 6.852 16.351 -1.469 1.00 0.64 C ATOM 95 CG HIS A 6 5.641 15.725 -0.856 1.00 0.59 C ATOM 96 ND1 HIS A 6 4.983 16.167 0.131 1.00 0.63 N ATOM 97 CD2 HIS A 6 5.009 14.606 -1.251 1.00 0.55 C ATOM 98 CE1 HIS A 6 3.990 15.404 0.365 1.00 0.61 C ATOM 99 NE2 HIS A 6 3.941 14.394 -0.485 1.00 0.56 N ATOM 0 H HIS A 6 7.062 14.057 0.100 1.00 0.45 H new ATOM 0 HA HIS A 6 8.856 15.584 -1.780 1.00 0.58 H new ATOM 0 HB2 HIS A 6 6.925 17.398 -1.176 1.00 0.64 H new ATOM 0 HB3 HIS A 6 6.780 16.328 -2.556 1.00 0.64 H new ATOM 0 HD2 HIS A 6 5.321 13.973 -2.068 1.00 0.55 H new ATOM 0 HE1 HIS A 6 3.277 15.563 1.160 1.00 0.61 H new ATOM 0 HE2 HIS A 6 3.256 13.640 -0.541 1.00 0.56 H new ATOM 107 N GLN A 7 8.741 17.551 0.224 1.00 0.60 N ATOM 108 CA GLN A 7 9.316 18.291 1.378 1.00 0.51 C ATOM 109 C GLN A 7 8.568 19.604 1.609 1.00 0.46 C ATOM 110 O GLN A 7 7.967 20.148 0.704 1.00 0.68 O ATOM 111 CB GLN A 7 10.778 18.628 1.040 1.00 0.77 C ATOM 112 CG GLN A 7 11.711 17.521 1.544 1.00 1.04 C ATOM 113 CD GLN A 7 12.297 17.938 2.894 1.00 1.00 C ATOM 114 OE1 GLN A 7 13.461 17.730 3.170 1.00 1.64 O ATOM 115 NE2 GLN A 7 11.526 18.536 3.760 1.00 1.41 N ATOM 0 H GLN A 7 8.400 18.136 -0.539 1.00 0.60 H new ATOM 0 HA GLN A 7 9.237 17.676 2.274 1.00 0.51 H new ATOM 0 HB2 GLN A 7 10.891 18.745 -0.038 1.00 0.77 H new ATOM 0 HB3 GLN A 7 11.053 19.580 1.495 1.00 0.77 H new ATOM 0 HG2 GLN A 7 11.163 16.584 1.645 1.00 1.04 H new ATOM 0 HG3 GLN A 7 12.511 17.347 0.824 1.00 1.04 H new ATOM 0 HE21 GLN A 7 10.547 18.714 3.534 1.00 1.41 H new ATOM 0 HE22 GLN A 7 11.902 18.826 4.663 1.00 1.41 H new ATOM 124 N SER A 8 8.628 20.085 2.821 1.00 0.48 N ATOM 125 CA SER A 8 7.934 21.360 3.148 1.00 0.59 C ATOM 126 C SER A 8 6.556 21.441 2.488 1.00 0.67 C ATOM 127 O SER A 8 5.854 20.454 2.389 1.00 1.24 O ATOM 128 CB SER A 8 8.793 22.521 2.634 1.00 0.78 C ATOM 129 OG SER A 8 8.282 23.658 3.314 1.00 1.60 O ATOM 0 H SER A 8 9.127 19.650 3.597 1.00 0.48 H new ATOM 0 HA SER A 8 7.796 21.411 4.228 1.00 0.59 H new ATOM 0 HB2 SER A 8 9.849 22.365 2.856 1.00 0.78 H new ATOM 0 HB3 SER A 8 8.708 22.632 1.553 1.00 0.78 H new ATOM 0 HG SER A 8 8.327 24.439 2.724 1.00 1.60 H new ATOM 135 N SER A 9 6.200 22.622 2.049 1.00 0.74 N ATOM 136 CA SER A 9 4.874 22.797 1.393 1.00 0.76 C ATOM 137 C SER A 9 4.994 22.764 -0.131 1.00 0.74 C ATOM 138 O SER A 9 5.608 23.625 -0.730 1.00 1.33 O ATOM 139 CB SER A 9 4.309 24.160 1.810 1.00 1.02 C ATOM 140 OG SER A 9 3.025 24.204 1.206 1.00 1.41 O ATOM 0 H SER A 9 6.768 23.466 2.117 1.00 0.74 H new ATOM 0 HA SER A 9 4.221 21.981 1.702 1.00 0.76 H new ATOM 0 HB2 SER A 9 4.242 24.249 2.894 1.00 1.02 H new ATOM 0 HB3 SER A 9 4.941 24.977 1.462 1.00 1.02 H new ATOM 0 HG SER A 9 2.589 25.053 1.427 1.00 1.41 H new ATOM 146 N GLN A 10 4.401 21.764 -0.723 1.00 0.83 N ATOM 147 CA GLN A 10 4.453 21.633 -2.197 1.00 0.80 C ATOM 148 C GLN A 10 3.455 20.546 -2.639 1.00 0.76 C ATOM 149 O GLN A 10 3.167 19.649 -1.874 1.00 0.74 O ATOM 150 CB GLN A 10 5.893 21.221 -2.540 1.00 0.83 C ATOM 151 CG GLN A 10 6.172 19.816 -2.008 1.00 1.06 C ATOM 152 CD GLN A 10 6.119 18.825 -3.168 1.00 1.27 C ATOM 153 OE1 GLN A 10 7.084 18.629 -3.880 1.00 1.73 O ATOM 154 NE2 GLN A 10 5.011 18.181 -3.387 1.00 1.40 N ATOM 0 H GLN A 10 3.881 21.030 -0.242 1.00 0.83 H new ATOM 0 HA GLN A 10 4.187 22.560 -2.705 1.00 0.80 H new ATOM 0 HB2 GLN A 10 6.041 21.247 -3.620 1.00 0.83 H new ATOM 0 HB3 GLN A 10 6.597 21.931 -2.105 1.00 0.83 H new ATOM 0 HG2 GLN A 10 7.150 19.782 -1.529 1.00 1.06 H new ATOM 0 HG3 GLN A 10 5.436 19.548 -1.250 1.00 1.06 H new ATOM 0 HE21 GLN A 10 4.200 18.344 -2.790 1.00 1.40 H new ATOM 0 HE22 GLN A 10 4.953 17.513 -4.155 1.00 1.40 H new ATOM 163 N PRO A 11 2.931 20.634 -3.852 1.00 0.80 N ATOM 164 CA PRO A 11 1.969 19.630 -4.339 1.00 0.82 C ATOM 165 C PRO A 11 2.403 18.218 -3.949 1.00 0.70 C ATOM 166 O PRO A 11 3.097 17.535 -4.677 1.00 0.86 O ATOM 167 CB PRO A 11 1.954 19.824 -5.865 1.00 0.88 C ATOM 168 CG PRO A 11 2.666 21.170 -6.163 1.00 0.94 C ATOM 169 CD PRO A 11 3.268 21.680 -4.841 1.00 0.87 C ATOM 0 HA PRO A 11 0.977 19.755 -3.905 1.00 0.82 H new ATOM 0 HB2 PRO A 11 2.465 19.000 -6.363 1.00 0.88 H new ATOM 0 HB3 PRO A 11 0.931 19.838 -6.241 1.00 0.88 H new ATOM 0 HG2 PRO A 11 3.446 21.033 -6.912 1.00 0.94 H new ATOM 0 HG3 PRO A 11 1.960 21.895 -6.567 1.00 0.94 H new ATOM 0 HD2 PRO A 11 4.346 21.816 -4.923 1.00 0.87 H new ATOM 0 HD3 PRO A 11 2.845 22.644 -4.558 1.00 0.87 H new ATOM 177 N GLN A 12 1.953 17.817 -2.793 1.00 0.63 N ATOM 178 CA GLN A 12 2.292 16.468 -2.272 1.00 0.58 C ATOM 179 C GLN A 12 2.202 15.370 -3.325 1.00 0.56 C ATOM 180 O GLN A 12 1.191 15.178 -3.971 1.00 0.71 O ATOM 181 CB GLN A 12 1.322 16.135 -1.131 1.00 0.73 C ATOM 182 CG GLN A 12 -0.074 15.932 -1.699 1.00 0.90 C ATOM 183 CD GLN A 12 -1.107 16.465 -0.704 1.00 1.68 C ATOM 184 OE1 GLN A 12 -1.064 17.612 -0.303 1.00 2.34 O ATOM 185 NE2 GLN A 12 -2.051 15.669 -0.280 1.00 2.48 N ATOM 0 H GLN A 12 1.358 18.375 -2.181 1.00 0.63 H new ATOM 0 HA GLN A 12 3.328 16.501 -1.936 1.00 0.58 H new ATOM 0 HB2 GLN A 12 1.650 15.235 -0.611 1.00 0.73 H new ATOM 0 HB3 GLN A 12 1.315 16.942 -0.398 1.00 0.73 H new ATOM 0 HG2 GLN A 12 -0.170 16.450 -2.653 1.00 0.90 H new ATOM 0 HG3 GLN A 12 -0.250 14.874 -1.892 1.00 0.90 H new ATOM 0 HE21 GLN A 12 -2.093 14.706 -0.612 1.00 2.48 H new ATOM 0 HE22 GLN A 12 -2.746 16.011 0.383 1.00 2.48 H new ATOM 194 N THR A 13 3.293 14.680 -3.469 1.00 0.44 N ATOM 195 CA THR A 13 3.365 13.568 -4.454 1.00 0.42 C ATOM 196 C THR A 13 3.410 12.257 -3.676 1.00 0.38 C ATOM 197 O THR A 13 4.136 12.148 -2.710 1.00 0.54 O ATOM 198 CB THR A 13 4.646 13.712 -5.279 1.00 0.46 C ATOM 199 OG1 THR A 13 5.566 14.379 -4.434 1.00 0.65 O ATOM 200 CG2 THR A 13 4.429 14.676 -6.452 1.00 0.66 C ATOM 0 H THR A 13 4.150 14.840 -2.940 1.00 0.44 H new ATOM 0 HA THR A 13 2.503 13.587 -5.121 1.00 0.42 H new ATOM 0 HB THR A 13 4.966 12.734 -5.640 1.00 0.46 H new ATOM 0 HG1 THR A 13 6.071 13.719 -3.915 1.00 0.65 H new ATOM 0 HG21 THR A 13 5.352 14.764 -7.026 1.00 0.66 H new ATOM 0 HG22 THR A 13 3.637 14.294 -7.095 1.00 0.66 H new ATOM 0 HG23 THR A 13 4.144 15.656 -6.070 1.00 0.66 H new ATOM 208 N THR A 14 2.650 11.287 -4.102 1.00 0.54 N ATOM 209 CA THR A 14 2.658 9.991 -3.366 1.00 0.50 C ATOM 210 C THR A 14 3.394 8.884 -4.096 1.00 0.50 C ATOM 211 O THR A 14 3.326 8.756 -5.302 1.00 0.74 O ATOM 212 CB THR A 14 1.208 9.591 -3.132 1.00 0.52 C ATOM 213 OG1 THR A 14 0.560 9.726 -4.384 1.00 0.81 O ATOM 214 CG2 THR A 14 0.564 10.638 -2.236 1.00 0.73 C ATOM 0 H THR A 14 2.034 11.332 -4.913 1.00 0.54 H new ATOM 0 HA THR A 14 3.197 10.131 -2.429 1.00 0.50 H new ATOM 0 HB THR A 14 1.140 8.591 -2.703 1.00 0.52 H new ATOM 0 HG1 THR A 14 -0.384 9.478 -4.292 1.00 0.81 H new ATOM 0 HG21 THR A 14 -0.477 10.371 -2.055 1.00 0.73 H new ATOM 0 HG22 THR A 14 1.098 10.682 -1.287 1.00 0.73 H new ATOM 0 HG23 THR A 14 0.609 11.612 -2.724 1.00 0.73 H new ATOM 222 N LYS A 15 4.086 8.107 -3.311 1.00 0.41 N ATOM 223 CA LYS A 15 4.867 6.973 -3.861 1.00 0.46 C ATOM 224 C LYS A 15 4.435 5.670 -3.211 1.00 0.43 C ATOM 225 O LYS A 15 4.403 5.565 -1.999 1.00 0.42 O ATOM 226 CB LYS A 15 6.346 7.195 -3.514 1.00 0.57 C ATOM 227 CG LYS A 15 7.155 7.328 -4.807 1.00 0.77 C ATOM 228 CD LYS A 15 8.634 7.546 -4.464 1.00 1.41 C ATOM 229 CE LYS A 15 9.179 6.322 -3.718 1.00 1.39 C ATOM 230 NZ LYS A 15 10.614 6.100 -4.054 1.00 1.97 N ATOM 0 H LYS A 15 4.142 8.214 -2.298 1.00 0.41 H new ATOM 0 HA LYS A 15 4.707 6.919 -4.938 1.00 0.46 H new ATOM 0 HB2 LYS A 15 6.458 8.094 -2.907 1.00 0.57 H new ATOM 0 HB3 LYS A 15 6.721 6.361 -2.921 1.00 0.57 H new ATOM 0 HG2 LYS A 15 7.040 6.430 -5.415 1.00 0.77 H new ATOM 0 HG3 LYS A 15 6.781 8.164 -5.399 1.00 0.77 H new ATOM 0 HD2 LYS A 15 9.208 7.713 -5.376 1.00 1.41 H new ATOM 0 HD3 LYS A 15 8.747 8.439 -3.849 1.00 1.41 H new ATOM 0 HE2 LYS A 15 9.069 6.466 -2.643 1.00 1.39 H new ATOM 0 HE3 LYS A 15 8.597 5.439 -3.982 1.00 1.39 H new ATOM 0 HZ1 LYS A 15 10.966 5.267 -3.540 1.00 1.97 H new ATOM 0 HZ2 LYS A 15 10.710 5.941 -5.077 1.00 1.97 H new ATOM 0 HZ3 LYS A 15 11.168 6.936 -3.780 1.00 1.97 H new ATOM 244 N THR A 16 4.097 4.702 -4.010 1.00 0.48 N ATOM 245 CA THR A 16 3.675 3.422 -3.418 1.00 0.55 C ATOM 246 C THR A 16 4.904 2.741 -2.837 1.00 0.68 C ATOM 247 O THR A 16 5.867 2.488 -3.534 1.00 1.48 O ATOM 248 CB THR A 16 3.065 2.557 -4.523 1.00 0.63 C ATOM 249 OG1 THR A 16 1.671 2.563 -4.276 1.00 1.36 O ATOM 250 CG2 THR A 16 3.471 1.086 -4.387 1.00 1.57 C ATOM 0 H THR A 16 4.096 4.745 -5.029 1.00 0.48 H new ATOM 0 HA THR A 16 2.937 3.574 -2.631 1.00 0.55 H new ATOM 0 HB THR A 16 3.381 2.941 -5.493 1.00 0.63 H new ATOM 0 HG1 THR A 16 1.216 2.023 -4.956 1.00 1.36 H new ATOM 0 HG21 THR A 16 3.016 0.507 -5.191 1.00 1.57 H new ATOM 0 HG22 THR A 16 4.556 1.001 -4.447 1.00 1.57 H new ATOM 0 HG23 THR A 16 3.130 0.702 -3.426 1.00 1.57 H new ATOM 258 N CYS A 17 4.855 2.474 -1.571 1.00 0.70 N ATOM 259 CA CYS A 17 6.015 1.813 -0.925 1.00 0.73 C ATOM 260 C CYS A 17 6.547 0.671 -1.784 1.00 0.78 C ATOM 261 O CYS A 17 5.794 -0.129 -2.303 1.00 0.99 O ATOM 262 CB CYS A 17 5.576 1.261 0.432 1.00 0.78 C ATOM 263 SG CYS A 17 5.586 2.413 1.829 1.00 1.11 S ATOM 0 H CYS A 17 4.068 2.682 -0.956 1.00 0.70 H new ATOM 0 HA CYS A 17 6.811 2.547 -0.802 1.00 0.73 H new ATOM 0 HB2 CYS A 17 4.566 0.865 0.326 1.00 0.78 H new ATOM 0 HB3 CYS A 17 6.223 0.420 0.681 1.00 0.78 H new ATOM 268 N SER A 18 7.841 0.626 -1.913 1.00 0.67 N ATOM 269 CA SER A 18 8.467 -0.447 -2.731 1.00 0.79 C ATOM 270 C SER A 18 8.529 -1.753 -1.935 1.00 0.85 C ATOM 271 O SER A 18 8.342 -1.752 -0.734 1.00 0.90 O ATOM 272 CB SER A 18 9.894 0.005 -3.068 1.00 0.94 C ATOM 273 OG SER A 18 10.038 1.240 -2.380 1.00 1.79 O ATOM 0 H SER A 18 8.493 1.285 -1.488 1.00 0.67 H new ATOM 0 HA SER A 18 7.883 -0.620 -3.635 1.00 0.79 H new ATOM 0 HB2 SER A 18 10.632 -0.725 -2.736 1.00 0.94 H new ATOM 0 HB3 SER A 18 10.030 0.129 -4.142 1.00 0.94 H new ATOM 0 HG SER A 18 10.934 1.602 -2.542 1.00 1.79 H new ATOM 279 N PRO A 19 8.789 -2.852 -2.613 1.00 0.99 N ATOM 280 CA PRO A 19 8.870 -4.154 -1.940 1.00 1.19 C ATOM 281 C PRO A 19 9.780 -4.068 -0.718 1.00 1.25 C ATOM 282 O PRO A 19 10.696 -3.271 -0.681 1.00 1.34 O ATOM 283 CB PRO A 19 9.464 -5.101 -2.996 1.00 1.35 C ATOM 284 CG PRO A 19 9.487 -4.337 -4.345 1.00 1.24 C ATOM 285 CD PRO A 19 9.044 -2.891 -4.069 1.00 1.09 C ATOM 0 HA PRO A 19 7.900 -4.497 -1.580 1.00 1.19 H new ATOM 0 HB2 PRO A 19 10.470 -5.409 -2.712 1.00 1.35 H new ATOM 0 HB3 PRO A 19 8.865 -6.008 -3.079 1.00 1.35 H new ATOM 0 HG2 PRO A 19 10.487 -4.355 -4.778 1.00 1.24 H new ATOM 0 HG3 PRO A 19 8.820 -4.811 -5.065 1.00 1.24 H new ATOM 0 HD2 PRO A 19 9.817 -2.178 -4.356 1.00 1.09 H new ATOM 0 HD3 PRO A 19 8.149 -2.635 -4.636 1.00 1.09 H new ATOM 293 N GLY A 20 9.515 -4.888 0.258 1.00 1.34 N ATOM 294 CA GLY A 20 10.362 -4.853 1.479 1.00 1.45 C ATOM 295 C GLY A 20 9.901 -3.696 2.367 1.00 1.27 C ATOM 296 O GLY A 20 9.720 -3.852 3.558 1.00 1.33 O ATOM 0 H GLY A 20 8.759 -5.572 0.264 1.00 1.34 H new ATOM 0 HA2 GLY A 20 10.285 -5.797 2.019 1.00 1.45 H new ATOM 0 HA3 GLY A 20 11.410 -4.726 1.208 1.00 1.45 H new ATOM 300 N GLU A 21 9.724 -2.554 1.757 1.00 1.14 N ATOM 301 CA GLU A 21 9.275 -1.369 2.525 1.00 1.03 C ATOM 302 C GLU A 21 7.792 -1.501 2.867 1.00 0.96 C ATOM 303 O GLU A 21 6.946 -1.375 2.004 1.00 1.24 O ATOM 304 CB GLU A 21 9.472 -0.134 1.637 1.00 1.13 C ATOM 305 CG GLU A 21 10.163 0.966 2.442 1.00 1.04 C ATOM 306 CD GLU A 21 11.645 0.621 2.601 1.00 1.37 C ATOM 307 OE1 GLU A 21 11.925 -0.171 3.486 1.00 1.95 O ATOM 308 OE2 GLU A 21 12.413 1.168 1.827 1.00 1.99 O ATOM 0 H GLU A 21 9.872 -2.396 0.760 1.00 1.14 H new ATOM 0 HA GLU A 21 9.846 -1.283 3.450 1.00 1.03 H new ATOM 0 HB2 GLU A 21 10.072 -0.392 0.764 1.00 1.13 H new ATOM 0 HB3 GLU A 21 8.509 0.220 1.269 1.00 1.13 H new ATOM 0 HG2 GLU A 21 10.053 1.926 1.937 1.00 1.04 H new ATOM 0 HG3 GLU A 21 9.694 1.066 3.421 1.00 1.04 H new ATOM 315 N SER A 22 7.511 -1.757 4.119 1.00 0.77 N ATOM 316 CA SER A 22 6.091 -1.905 4.547 1.00 0.81 C ATOM 317 C SER A 22 5.707 -0.833 5.565 1.00 0.72 C ATOM 318 O SER A 22 4.774 -1.004 6.325 1.00 0.88 O ATOM 319 CB SER A 22 5.935 -3.284 5.202 1.00 0.94 C ATOM 320 OG SER A 22 7.236 -3.848 5.140 1.00 1.84 O ATOM 0 H SER A 22 8.203 -1.869 4.860 1.00 0.77 H new ATOM 0 HA SER A 22 5.443 -1.800 3.677 1.00 0.81 H new ATOM 0 HB2 SER A 22 5.586 -3.199 6.231 1.00 0.94 H new ATOM 0 HB3 SER A 22 5.209 -3.898 4.669 1.00 0.94 H new ATOM 0 HG SER A 22 7.225 -4.741 5.544 1.00 1.84 H new ATOM 326 N SER A 23 6.425 0.257 5.561 1.00 0.58 N ATOM 327 CA SER A 23 6.099 1.335 6.530 1.00 0.51 C ATOM 328 C SER A 23 6.440 2.714 5.984 1.00 0.47 C ATOM 329 O SER A 23 7.264 2.859 5.105 1.00 0.74 O ATOM 330 CB SER A 23 6.930 1.121 7.796 1.00 0.64 C ATOM 331 OG SER A 23 7.307 2.434 8.185 1.00 0.78 O ATOM 0 H SER A 23 7.211 0.444 4.938 1.00 0.58 H new ATOM 0 HA SER A 23 5.028 1.291 6.729 1.00 0.51 H new ATOM 0 HB2 SER A 23 6.351 0.625 8.575 1.00 0.64 H new ATOM 0 HB3 SER A 23 7.802 0.497 7.601 1.00 0.64 H new ATOM 0 HG SER A 23 8.215 2.418 8.554 1.00 0.78 H new ATOM 337 N CYS A 24 5.792 3.699 6.536 1.00 0.36 N ATOM 338 CA CYS A 24 6.039 5.095 6.092 1.00 0.26 C ATOM 339 C CYS A 24 6.883 5.800 7.147 1.00 0.25 C ATOM 340 O CYS A 24 6.920 5.371 8.284 1.00 0.46 O ATOM 341 CB CYS A 24 4.694 5.832 5.988 1.00 0.27 C ATOM 342 SG CYS A 24 3.761 5.788 4.426 1.00 0.46 S ATOM 0 H CYS A 24 5.100 3.596 7.278 1.00 0.36 H new ATOM 0 HA CYS A 24 6.548 5.093 5.128 1.00 0.26 H new ATOM 0 HB2 CYS A 24 4.044 5.435 6.767 1.00 0.27 H new ATOM 0 HB3 CYS A 24 4.877 6.879 6.229 1.00 0.27 H new ATOM 347 N TYR A 25 7.548 6.857 6.766 1.00 0.27 N ATOM 348 CA TYR A 25 8.384 7.574 7.765 1.00 0.23 C ATOM 349 C TYR A 25 8.321 9.080 7.574 1.00 0.22 C ATOM 350 O TYR A 25 8.333 9.580 6.459 1.00 0.26 O ATOM 351 CB TYR A 25 9.840 7.108 7.629 1.00 0.25 C ATOM 352 CG TYR A 25 10.546 7.872 6.503 1.00 0.26 C ATOM 353 CD1 TYR A 25 11.048 9.140 6.720 1.00 1.54 C ATOM 354 CD2 TYR A 25 10.706 7.295 5.260 1.00 1.40 C ATOM 355 CE1 TYR A 25 11.700 9.818 5.710 1.00 1.59 C ATOM 356 CE2 TYR A 25 11.357 7.973 4.250 1.00 1.41 C ATOM 357 CZ TYR A 25 11.860 9.240 4.467 1.00 0.35 C ATOM 358 OH TYR A 25 12.511 9.918 3.457 1.00 0.41 O ATOM 0 H TYR A 25 7.549 7.248 5.824 1.00 0.27 H new ATOM 0 HA TYR A 25 7.997 7.344 8.758 1.00 0.23 H new ATOM 0 HB2 TYR A 25 10.368 7.266 8.570 1.00 0.25 H new ATOM 0 HB3 TYR A 25 9.868 6.038 7.423 1.00 0.25 H new ATOM 0 HD1 TYR A 25 10.929 9.605 7.688 1.00 1.54 H new ATOM 0 HD2 TYR A 25 10.318 6.304 5.076 1.00 1.40 H new ATOM 0 HE1 TYR A 25 12.088 10.809 5.894 1.00 1.59 H new ATOM 0 HE2 TYR A 25 11.474 7.509 3.282 1.00 1.41 H new ATOM 0 HH TYR A 25 12.512 10.878 3.655 1.00 0.41 H new ATOM 368 N HIS A 26 8.247 9.764 8.686 1.00 0.22 N ATOM 369 CA HIS A 26 8.181 11.244 8.658 1.00 0.22 C ATOM 370 C HIS A 26 9.360 11.821 9.422 1.00 0.23 C ATOM 371 O HIS A 26 9.445 11.671 10.623 1.00 0.30 O ATOM 372 CB HIS A 26 6.903 11.693 9.376 1.00 0.26 C ATOM 373 CG HIS A 26 6.849 13.222 9.393 1.00 0.28 C ATOM 374 ND1 HIS A 26 6.233 13.928 10.248 1.00 0.34 N ATOM 375 CD2 HIS A 26 7.436 14.130 8.538 1.00 0.27 C ATOM 376 CE1 HIS A 26 6.388 15.176 9.996 1.00 0.35 C ATOM 377 NE2 HIS A 26 7.139 15.379 8.928 1.00 0.31 N ATOM 0 H HIS A 26 8.230 9.351 9.618 1.00 0.22 H new ATOM 0 HA HIS A 26 8.194 11.585 7.623 1.00 0.22 H new ATOM 0 HB2 HIS A 26 6.026 11.291 8.869 1.00 0.26 H new ATOM 0 HB3 HIS A 26 6.888 11.305 10.394 1.00 0.26 H new ATOM 0 HD1 HIS A 26 5.690 13.555 11.027 1.00 0.34 H new ATOM 0 HD2 HIS A 26 8.044 13.874 7.683 1.00 0.27 H new ATOM 0 HE1 HIS A 26 5.955 15.969 10.588 1.00 0.35 H new ATOM 385 N LYS A 27 10.230 12.481 8.720 1.00 0.23 N ATOM 386 CA LYS A 27 11.412 13.075 9.388 1.00 0.23 C ATOM 387 C LYS A 27 11.259 14.592 9.485 1.00 0.23 C ATOM 388 O LYS A 27 11.420 15.290 8.505 1.00 0.43 O ATOM 389 CB LYS A 27 12.629 12.732 8.526 1.00 0.29 C ATOM 390 CG LYS A 27 13.891 12.703 9.388 1.00 0.38 C ATOM 391 CD LYS A 27 15.096 12.390 8.490 1.00 0.57 C ATOM 392 CE LYS A 27 16.384 12.890 9.152 1.00 0.79 C ATOM 393 NZ LYS A 27 17.540 12.720 8.228 1.00 1.20 N ATOM 0 H LYS A 27 10.174 12.635 7.713 1.00 0.23 H new ATOM 0 HA LYS A 27 11.521 12.683 10.399 1.00 0.23 H new ATOM 0 HB2 LYS A 27 12.484 11.764 8.047 1.00 0.29 H new ATOM 0 HB3 LYS A 27 12.740 13.468 7.730 1.00 0.29 H new ATOM 0 HG2 LYS A 27 14.030 13.663 9.886 1.00 0.38 H new ATOM 0 HG3 LYS A 27 13.797 11.949 10.170 1.00 0.38 H new ATOM 0 HD2 LYS A 27 15.160 11.316 8.314 1.00 0.57 H new ATOM 0 HD3 LYS A 27 14.969 12.865 7.517 1.00 0.57 H new ATOM 0 HE2 LYS A 27 16.278 13.940 9.423 1.00 0.79 H new ATOM 0 HE3 LYS A 27 16.564 12.339 10.075 1.00 0.79 H new ATOM 0 HZ1 LYS A 27 18.407 13.063 8.689 1.00 1.20 H new ATOM 0 HZ2 LYS A 27 17.649 11.713 7.990 1.00 1.20 H new ATOM 0 HZ3 LYS A 27 17.372 13.265 7.358 1.00 1.20 H new ATOM 407 N GLN A 28 10.951 15.069 10.669 1.00 0.25 N ATOM 408 CA GLN A 28 10.779 16.540 10.853 1.00 0.24 C ATOM 409 C GLN A 28 11.810 17.121 11.807 1.00 0.24 C ATOM 410 O GLN A 28 12.104 16.551 12.843 1.00 0.25 O ATOM 411 CB GLN A 28 9.385 16.800 11.433 1.00 0.30 C ATOM 412 CG GLN A 28 9.275 18.281 11.804 1.00 0.31 C ATOM 413 CD GLN A 28 7.809 18.717 11.756 1.00 0.75 C ATOM 414 OE1 GLN A 28 6.918 17.920 11.539 1.00 1.54 O ATOM 415 NE2 GLN A 28 7.515 19.973 11.955 1.00 1.21 N ATOM 0 H GLN A 28 10.813 14.505 11.508 1.00 0.25 H new ATOM 0 HA GLN A 28 10.907 17.017 9.881 1.00 0.24 H new ATOM 0 HB2 GLN A 28 8.618 16.535 10.705 1.00 0.30 H new ATOM 0 HB3 GLN A 28 9.219 16.177 12.312 1.00 0.30 H new ATOM 0 HG2 GLN A 28 9.681 18.447 12.802 1.00 0.31 H new ATOM 0 HG3 GLN A 28 9.866 18.883 11.115 1.00 0.31 H new ATOM 0 HE21 GLN A 28 8.258 20.648 12.138 1.00 1.21 H new ATOM 0 HE22 GLN A 28 6.543 20.280 11.928 1.00 1.21 H new ATOM 424 N TRP A 29 12.337 18.258 11.431 1.00 0.25 N ATOM 425 CA TRP A 29 13.354 18.920 12.284 1.00 0.27 C ATOM 426 C TRP A 29 13.714 20.297 11.739 1.00 0.29 C ATOM 427 O TRP A 29 13.939 20.462 10.560 1.00 0.33 O ATOM 428 CB TRP A 29 14.612 18.051 12.318 1.00 0.27 C ATOM 429 CG TRP A 29 15.485 18.305 11.078 1.00 0.24 C ATOM 430 CD1 TRP A 29 16.423 19.249 11.007 1.00 0.28 C ATOM 431 CD2 TRP A 29 15.503 17.572 9.965 1.00 0.25 C ATOM 432 NE1 TRP A 29 17.002 19.052 9.831 1.00 0.29 N ATOM 433 CE2 TRP A 29 16.497 18.031 9.117 1.00 0.30 C ATOM 434 CE3 TRP A 29 14.724 16.508 9.575 1.00 0.27 C ATOM 435 CZ2 TRP A 29 16.713 17.432 7.903 1.00 0.37 C ATOM 436 CZ3 TRP A 29 14.943 15.907 8.355 1.00 0.36 C ATOM 437 CH2 TRP A 29 15.936 16.370 7.518 1.00 0.41 C ATOM 0 H TRP A 29 12.104 18.752 10.570 1.00 0.25 H new ATOM 0 HA TRP A 29 12.943 19.042 13.286 1.00 0.27 H new ATOM 0 HB2 TRP A 29 15.184 18.266 13.221 1.00 0.27 H new ATOM 0 HB3 TRP A 29 14.331 16.999 12.361 1.00 0.27 H new ATOM 0 HD1 TRP A 29 16.658 20.004 11.742 1.00 0.28 H new ATOM 0 HE1 TRP A 29 17.771 19.631 9.494 1.00 0.29 H new ATOM 0 HE3 TRP A 29 13.942 16.144 10.224 1.00 0.27 H new ATOM 0 HZ2 TRP A 29 17.494 17.796 7.251 1.00 0.37 H new ATOM 0 HZ3 TRP A 29 14.333 15.068 8.052 1.00 0.36 H new ATOM 0 HH2 TRP A 29 16.101 15.897 6.561 1.00 0.41 H new ATOM 448 N SER A 30 13.759 21.261 12.615 1.00 0.45 N ATOM 449 CA SER A 30 14.101 22.638 12.172 1.00 0.51 C ATOM 450 C SER A 30 15.605 22.785 11.964 1.00 0.45 C ATOM 451 O SER A 30 16.391 22.152 12.640 1.00 0.48 O ATOM 452 CB SER A 30 13.656 23.622 13.260 1.00 0.63 C ATOM 453 OG SER A 30 14.107 24.885 12.792 1.00 0.72 O ATOM 0 H SER A 30 13.575 21.155 13.613 1.00 0.45 H new ATOM 0 HA SER A 30 13.596 22.842 11.228 1.00 0.51 H new ATOM 0 HB2 SER A 30 12.574 23.609 13.391 1.00 0.63 H new ATOM 0 HB3 SER A 30 14.097 23.374 14.226 1.00 0.63 H new ATOM 0 HG SER A 30 13.977 24.940 11.822 1.00 0.72 H new ATOM 459 N ASP A 31 15.973 23.624 11.033 1.00 0.51 N ATOM 460 CA ASP A 31 17.421 23.832 10.759 1.00 0.57 C ATOM 461 C ASP A 31 17.717 25.306 10.495 1.00 0.61 C ATOM 462 O ASP A 31 17.244 26.173 11.203 1.00 0.98 O ATOM 463 CB ASP A 31 17.794 23.024 9.511 1.00 0.74 C ATOM 464 CG ASP A 31 19.314 22.864 9.447 1.00 0.80 C ATOM 465 OD1 ASP A 31 19.972 23.704 10.038 1.00 1.87 O ATOM 466 OD2 ASP A 31 19.732 21.910 8.811 1.00 1.51 O ATOM 0 H ASP A 31 15.336 24.171 10.454 1.00 0.51 H new ATOM 0 HA ASP A 31 17.999 23.510 11.625 1.00 0.57 H new ATOM 0 HB2 ASP A 31 17.315 22.045 9.541 1.00 0.74 H new ATOM 0 HB3 ASP A 31 17.432 23.529 8.615 1.00 0.74 H new ATOM 471 N PHE A 32 18.495 25.562 9.480 1.00 0.72 N ATOM 472 CA PHE A 32 18.831 26.973 9.158 1.00 0.89 C ATOM 473 C PHE A 32 17.841 27.551 8.150 1.00 0.91 C ATOM 474 O PHE A 32 17.860 28.733 7.865 1.00 1.21 O ATOM 475 CB PHE A 32 20.243 27.008 8.561 1.00 1.19 C ATOM 476 CG PHE A 32 20.161 27.082 7.035 1.00 1.23 C ATOM 477 CD1 PHE A 32 20.022 25.930 6.282 1.00 2.00 C ATOM 478 CD2 PHE A 32 20.247 28.302 6.387 1.00 1.93 C ATOM 479 CE1 PHE A 32 19.972 25.996 4.905 1.00 2.46 C ATOM 480 CE2 PHE A 32 20.196 28.367 5.010 1.00 2.17 C ATOM 481 CZ PHE A 32 20.060 27.215 4.269 1.00 2.10 C ATOM 0 H PHE A 32 18.909 24.861 8.866 1.00 0.72 H new ATOM 0 HA PHE A 32 18.781 27.572 10.068 1.00 0.89 H new ATOM 0 HB2 PHE A 32 20.789 27.869 8.947 1.00 1.19 H new ATOM 0 HB3 PHE A 32 20.797 26.118 8.862 1.00 1.19 H new ATOM 0 HD1 PHE A 32 19.952 24.972 6.776 1.00 2.00 H new ATOM 0 HD2 PHE A 32 20.355 29.209 6.963 1.00 1.93 H new ATOM 0 HE1 PHE A 32 19.864 25.091 4.325 1.00 2.46 H new ATOM 0 HE2 PHE A 32 20.263 29.323 4.513 1.00 2.17 H new ATOM 0 HZ PHE A 32 20.022 27.267 3.191 1.00 2.10 H new ATOM 491 N ARG A 33 16.993 26.704 7.629 1.00 0.85 N ATOM 492 CA ARG A 33 15.991 27.180 6.638 1.00 0.90 C ATOM 493 C ARG A 33 14.646 27.434 7.314 1.00 0.87 C ATOM 494 O ARG A 33 13.841 28.206 6.831 1.00 1.06 O ATOM 495 CB ARG A 33 15.806 26.088 5.579 1.00 0.95 C ATOM 496 CG ARG A 33 16.458 26.542 4.273 1.00 1.58 C ATOM 497 CD ARG A 33 16.287 25.448 3.218 1.00 1.60 C ATOM 498 NE ARG A 33 14.920 25.548 2.635 1.00 1.71 N ATOM 499 CZ ARG A 33 14.637 24.887 1.547 1.00 2.25 C ATOM 500 NH1 ARG A 33 15.369 25.079 0.484 1.00 2.91 N ATOM 501 NH2 ARG A 33 13.631 24.055 1.557 1.00 2.78 N ATOM 0 H ARG A 33 16.953 25.708 7.847 1.00 0.85 H new ATOM 0 HA ARG A 33 16.343 28.109 6.190 1.00 0.90 H new ATOM 0 HB2 ARG A 33 16.255 25.155 5.919 1.00 0.95 H new ATOM 0 HB3 ARG A 33 14.745 25.893 5.422 1.00 0.95 H new ATOM 0 HG2 ARG A 33 16.002 27.470 3.929 1.00 1.58 H new ATOM 0 HG3 ARG A 33 17.516 26.747 4.433 1.00 1.58 H new ATOM 0 HD2 ARG A 33 17.039 25.558 2.436 1.00 1.60 H new ATOM 0 HD3 ARG A 33 16.434 24.466 3.667 1.00 1.60 H new ATOM 0 HE ARG A 33 14.211 26.129 3.083 1.00 1.71 H new ATOM 0 HH11 ARG A 33 16.148 25.737 0.513 1.00 2.91 H new ATOM 0 HH12 ARG A 33 15.163 24.571 -0.376 1.00 2.91 H new ATOM 0 HH21 ARG A 33 13.081 23.930 2.407 1.00 2.78 H new ATOM 0 HH22 ARG A 33 13.395 23.530 0.715 1.00 2.78 H new ATOM 515 N GLY A 34 14.436 26.775 8.422 1.00 0.74 N ATOM 516 CA GLY A 34 13.152 26.951 9.160 1.00 0.85 C ATOM 517 C GLY A 34 12.631 25.590 9.624 1.00 0.81 C ATOM 518 O GLY A 34 13.084 25.061 10.620 1.00 1.54 O ATOM 0 H GLY A 34 15.096 26.124 8.847 1.00 0.74 H new ATOM 0 HA2 GLY A 34 13.302 27.605 10.019 1.00 0.85 H new ATOM 0 HA3 GLY A 34 12.415 27.433 8.517 1.00 0.85 H new ATOM 522 N THR A 35 11.690 25.058 8.888 1.00 0.92 N ATOM 523 CA THR A 35 11.115 23.735 9.250 1.00 0.79 C ATOM 524 C THR A 35 11.337 22.730 8.123 1.00 0.67 C ATOM 525 O THR A 35 10.676 22.779 7.104 1.00 0.84 O ATOM 526 CB THR A 35 9.611 23.912 9.461 1.00 0.93 C ATOM 527 OG1 THR A 35 9.483 24.989 10.372 1.00 1.15 O ATOM 528 CG2 THR A 35 9.028 22.707 10.202 1.00 0.85 C ATOM 0 H THR A 35 11.296 25.486 8.050 1.00 0.92 H new ATOM 0 HA THR A 35 11.599 23.364 10.154 1.00 0.79 H new ATOM 0 HB THR A 35 9.114 24.051 8.501 1.00 0.93 H new ATOM 0 HG1 THR A 35 8.534 25.156 10.550 1.00 1.15 H new ATOM 0 HG21 THR A 35 7.957 22.850 10.343 1.00 0.85 H new ATOM 0 HG22 THR A 35 9.199 21.803 9.618 1.00 0.85 H new ATOM 0 HG23 THR A 35 9.512 22.608 11.174 1.00 0.85 H new ATOM 536 N ILE A 36 12.265 21.839 8.329 1.00 0.46 N ATOM 537 CA ILE A 36 12.551 20.820 7.286 1.00 0.39 C ATOM 538 C ILE A 36 11.761 19.542 7.567 1.00 0.31 C ATOM 539 O ILE A 36 11.848 18.989 8.646 1.00 0.36 O ATOM 540 CB ILE A 36 14.057 20.537 7.319 1.00 0.36 C ATOM 541 CG1 ILE A 36 14.752 21.456 6.317 1.00 0.46 C ATOM 542 CG2 ILE A 36 14.343 19.076 6.921 1.00 0.35 C ATOM 543 CD1 ILE A 36 16.267 21.378 6.506 1.00 0.48 C ATOM 0 H ILE A 36 12.835 21.773 9.172 1.00 0.46 H new ATOM 0 HA ILE A 36 12.255 21.183 6.302 1.00 0.39 H new ATOM 0 HB ILE A 36 14.426 20.711 8.330 1.00 0.36 H new ATOM 0 HG12 ILE A 36 14.488 21.166 5.300 1.00 0.46 H new ATOM 0 HG13 ILE A 36 14.412 22.482 6.454 1.00 0.46 H new ATOM 0 HG21 ILE A 36 15.417 18.895 6.950 1.00 0.35 H new ATOM 0 HG22 ILE A 36 13.842 18.404 7.618 1.00 0.35 H new ATOM 0 HG23 ILE A 36 13.972 18.894 5.912 1.00 0.35 H new ATOM 0 HD11 ILE A 36 16.758 22.036 5.788 1.00 0.48 H new ATOM 0 HD12 ILE A 36 16.524 21.690 7.518 1.00 0.48 H new ATOM 0 HD13 ILE A 36 16.601 20.353 6.346 1.00 0.48 H new ATOM 555 N ILE A 37 11.006 19.100 6.586 1.00 0.29 N ATOM 556 CA ILE A 37 10.202 17.859 6.777 1.00 0.27 C ATOM 557 C ILE A 37 10.448 16.847 5.668 1.00 0.30 C ATOM 558 O ILE A 37 9.904 16.954 4.588 1.00 0.47 O ATOM 559 CB ILE A 37 8.708 18.216 6.785 1.00 0.29 C ATOM 560 CG1 ILE A 37 8.324 18.773 8.155 1.00 0.30 C ATOM 561 CG2 ILE A 37 7.882 16.932 6.537 1.00 0.33 C ATOM 562 CD1 ILE A 37 7.178 19.773 7.986 1.00 0.38 C ATOM 0 H ILE A 37 10.915 19.543 5.672 1.00 0.29 H new ATOM 0 HA ILE A 37 10.504 17.414 7.725 1.00 0.27 H new ATOM 0 HB ILE A 37 8.509 18.956 6.010 1.00 0.29 H new ATOM 0 HG12 ILE A 37 8.021 17.963 8.819 1.00 0.30 H new ATOM 0 HG13 ILE A 37 9.183 19.260 8.617 1.00 0.30 H new ATOM 0 HG21 ILE A 37 6.820 17.176 6.541 1.00 0.33 H new ATOM 0 HG22 ILE A 37 8.153 16.506 5.571 1.00 0.33 H new ATOM 0 HG23 ILE A 37 8.091 16.207 7.324 1.00 0.33 H new ATOM 0 HD11 ILE A 37 6.899 20.175 8.960 1.00 0.38 H new ATOM 0 HD12 ILE A 37 7.499 20.587 7.336 1.00 0.38 H new ATOM 0 HD13 ILE A 37 6.319 19.270 7.541 1.00 0.38 H new ATOM 574 N GLU A 38 11.283 15.891 5.952 1.00 0.22 N ATOM 575 CA GLU A 38 11.568 14.865 4.930 1.00 0.25 C ATOM 576 C GLU A 38 10.498 13.793 5.067 1.00 0.26 C ATOM 577 O GLU A 38 9.874 13.683 6.104 1.00 0.43 O ATOM 578 CB GLU A 38 12.954 14.269 5.191 1.00 0.30 C ATOM 579 CG GLU A 38 13.816 14.433 3.940 1.00 0.39 C ATOM 580 CD GLU A 38 13.190 13.649 2.786 1.00 1.17 C ATOM 581 OE1 GLU A 38 13.106 12.441 2.935 1.00 2.49 O ATOM 582 OE2 GLU A 38 12.830 14.302 1.820 1.00 2.35 O ATOM 0 H GLU A 38 11.774 15.780 6.839 1.00 0.22 H new ATOM 0 HA GLU A 38 11.559 15.286 3.925 1.00 0.25 H new ATOM 0 HB2 GLU A 38 13.424 14.768 6.039 1.00 0.30 H new ATOM 0 HB3 GLU A 38 12.866 13.214 5.451 1.00 0.30 H new ATOM 0 HG2 GLU A 38 13.897 15.488 3.676 1.00 0.39 H new ATOM 0 HG3 GLU A 38 14.827 14.074 4.132 1.00 0.39 H new ATOM 589 N ARG A 39 10.291 13.019 4.050 1.00 0.25 N ATOM 590 CA ARG A 39 9.245 11.977 4.171 1.00 0.21 C ATOM 591 C ARG A 39 9.431 10.874 3.126 1.00 0.23 C ATOM 592 O ARG A 39 10.218 11.015 2.211 1.00 0.30 O ATOM 593 CB ARG A 39 7.904 12.682 3.916 1.00 0.20 C ATOM 594 CG ARG A 39 8.123 13.836 2.922 1.00 0.29 C ATOM 595 CD ARG A 39 6.771 14.403 2.490 1.00 0.38 C ATOM 596 NE ARG A 39 6.262 15.313 3.554 1.00 0.37 N ATOM 597 CZ ARG A 39 5.777 16.479 3.222 1.00 0.43 C ATOM 598 NH1 ARG A 39 6.603 17.444 2.918 1.00 1.24 N ATOM 599 NH2 ARG A 39 4.483 16.642 3.208 1.00 1.57 N ATOM 0 H ARG A 39 10.786 13.058 3.159 1.00 0.25 H new ATOM 0 HA ARG A 39 9.293 11.510 5.155 1.00 0.21 H new ATOM 0 HB2 ARG A 39 7.177 11.975 3.517 1.00 0.20 H new ATOM 0 HB3 ARG A 39 7.496 13.064 4.852 1.00 0.20 H new ATOM 0 HG2 ARG A 39 8.726 14.618 3.384 1.00 0.29 H new ATOM 0 HG3 ARG A 39 8.675 13.480 2.052 1.00 0.29 H new ATOM 0 HD2 ARG A 39 6.873 14.944 1.549 1.00 0.38 H new ATOM 0 HD3 ARG A 39 6.062 13.594 2.316 1.00 0.38 H new ATOM 0 HE ARG A 39 6.292 15.028 4.533 1.00 0.37 H new ATOM 0 HH11 ARG A 39 7.609 17.280 2.942 1.00 1.24 H new ATOM 0 HH12 ARG A 39 6.242 18.361 2.656 1.00 1.24 H new ATOM 0 HH21 ARG A 39 3.869 15.866 3.454 1.00 1.57 H new ATOM 0 HH22 ARG A 39 4.086 17.546 2.951 1.00 1.57 H new ATOM 613 N GLY A 40 8.703 9.796 3.281 1.00 0.21 N ATOM 614 CA GLY A 40 8.833 8.674 2.292 1.00 0.24 C ATOM 615 C GLY A 40 8.720 7.306 2.976 1.00 0.24 C ATOM 616 O GLY A 40 8.370 7.221 4.136 1.00 0.26 O ATOM 0 H GLY A 40 8.034 9.642 4.035 1.00 0.21 H new ATOM 0 HA2 GLY A 40 8.058 8.767 1.531 1.00 0.24 H new ATOM 0 HA3 GLY A 40 9.793 8.748 1.780 1.00 0.24 H new ATOM 620 N CYS A 41 8.995 6.261 2.224 1.00 0.26 N ATOM 621 CA CYS A 41 8.914 4.886 2.808 1.00 0.30 C ATOM 622 C CYS A 41 10.304 4.312 3.083 1.00 0.32 C ATOM 623 O CYS A 41 11.230 4.534 2.328 1.00 0.45 O ATOM 624 CB CYS A 41 8.206 3.958 1.807 1.00 0.33 C ATOM 625 SG CYS A 41 7.507 2.417 2.458 1.00 0.76 S ATOM 0 H CYS A 41 9.269 6.303 1.242 1.00 0.26 H new ATOM 0 HA CYS A 41 8.365 4.951 3.748 1.00 0.30 H new ATOM 0 HB2 CYS A 41 7.401 4.521 1.335 1.00 0.33 H new ATOM 0 HB3 CYS A 41 8.918 3.701 1.022 1.00 0.33 H new ATOM 630 N GLY A 42 10.418 3.583 4.166 1.00 0.47 N ATOM 631 CA GLY A 42 11.739 2.976 4.517 1.00 0.56 C ATOM 632 C GLY A 42 12.438 3.756 5.634 1.00 0.62 C ATOM 633 O GLY A 42 13.505 4.296 5.425 1.00 1.06 O ATOM 0 H GLY A 42 9.659 3.383 4.818 1.00 0.47 H new ATOM 0 HA2 GLY A 42 11.593 1.942 4.830 1.00 0.56 H new ATOM 0 HA3 GLY A 42 12.377 2.954 3.633 1.00 0.56 H new ATOM 637 N CYS A 43 11.823 3.772 6.796 1.00 0.41 N ATOM 638 CA CYS A 43 12.406 4.501 7.970 1.00 0.39 C ATOM 639 C CYS A 43 13.944 4.555 7.924 1.00 0.42 C ATOM 640 O CYS A 43 14.600 3.637 8.374 1.00 0.45 O ATOM 641 CB CYS A 43 12.003 3.728 9.232 1.00 0.48 C ATOM 642 SG CYS A 43 10.234 3.565 9.581 1.00 1.12 S ATOM 0 H CYS A 43 10.934 3.307 6.982 1.00 0.41 H new ATOM 0 HA CYS A 43 12.033 5.525 7.959 1.00 0.39 H new ATOM 0 HB2 CYS A 43 12.426 2.726 9.162 1.00 0.48 H new ATOM 0 HB3 CYS A 43 12.472 4.213 10.088 1.00 0.48 H new ATOM 647 N PRO A 44 14.504 5.626 7.379 1.00 0.47 N ATOM 648 CA PRO A 44 15.966 5.758 7.295 1.00 0.55 C ATOM 649 C PRO A 44 16.565 6.088 8.660 1.00 0.56 C ATOM 650 O PRO A 44 15.858 6.190 9.643 1.00 0.64 O ATOM 651 CB PRO A 44 16.196 6.946 6.344 1.00 0.62 C ATOM 652 CG PRO A 44 14.817 7.585 6.048 1.00 0.63 C ATOM 653 CD PRO A 44 13.757 6.765 6.797 1.00 0.51 C ATOM 0 HA PRO A 44 16.432 4.834 6.952 1.00 0.55 H new ATOM 0 HB2 PRO A 44 16.866 7.676 6.799 1.00 0.62 H new ATOM 0 HB3 PRO A 44 16.669 6.611 5.421 1.00 0.62 H new ATOM 0 HG2 PRO A 44 14.798 8.625 6.375 1.00 0.63 H new ATOM 0 HG3 PRO A 44 14.616 7.584 4.977 1.00 0.63 H new ATOM 0 HD2 PRO A 44 13.273 7.358 7.572 1.00 0.51 H new ATOM 0 HD3 PRO A 44 12.973 6.421 6.122 1.00 0.51 H new ATOM 661 N THR A 45 17.858 6.250 8.695 1.00 0.59 N ATOM 662 CA THR A 45 18.515 6.575 9.987 1.00 0.62 C ATOM 663 C THR A 45 18.591 8.086 10.175 1.00 0.58 C ATOM 664 O THR A 45 18.550 8.834 9.217 1.00 0.68 O ATOM 665 CB THR A 45 19.936 6.006 9.964 1.00 0.79 C ATOM 666 OG1 THR A 45 20.020 5.255 8.766 1.00 1.46 O ATOM 667 CG2 THR A 45 20.127 4.973 11.081 1.00 1.40 C ATOM 0 H THR A 45 18.482 6.172 7.892 1.00 0.59 H new ATOM 0 HA THR A 45 17.939 6.144 10.806 1.00 0.62 H new ATOM 0 HB THR A 45 20.660 6.815 10.063 1.00 0.79 H new ATOM 0 HG1 THR A 45 20.914 4.861 8.689 1.00 1.46 H new ATOM 0 HG21 THR A 45 21.144 4.582 11.045 1.00 1.40 H new ATOM 0 HG22 THR A 45 19.954 5.446 12.048 1.00 1.40 H new ATOM 0 HG23 THR A 45 19.419 4.155 10.945 1.00 1.40 H new ATOM 675 N VAL A 46 18.695 8.505 11.406 1.00 0.54 N ATOM 676 CA VAL A 46 18.774 9.963 11.682 1.00 0.50 C ATOM 677 C VAL A 46 19.804 10.253 12.768 1.00 0.63 C ATOM 678 O VAL A 46 20.443 9.353 13.276 1.00 0.83 O ATOM 679 CB VAL A 46 17.400 10.427 12.174 1.00 0.44 C ATOM 680 CG1 VAL A 46 16.331 9.969 11.181 1.00 0.49 C ATOM 681 CG2 VAL A 46 17.118 9.800 13.540 1.00 0.57 C ATOM 0 H VAL A 46 18.728 7.902 12.228 1.00 0.54 H new ATOM 0 HA VAL A 46 19.069 10.486 10.772 1.00 0.50 H new ATOM 0 HB VAL A 46 17.385 11.514 12.257 1.00 0.44 H new ATOM 0 HG11 VAL A 46 15.350 10.296 11.526 1.00 0.49 H new ATOM 0 HG12 VAL A 46 16.535 10.402 10.202 1.00 0.49 H new ATOM 0 HG13 VAL A 46 16.345 8.882 11.107 1.00 0.49 H new ATOM 0 HG21 VAL A 46 16.141 10.127 13.896 1.00 0.57 H new ATOM 0 HG22 VAL A 46 17.127 8.714 13.451 1.00 0.57 H new ATOM 0 HG23 VAL A 46 17.885 10.112 14.249 1.00 0.57 H new ATOM 691 N LYS A 47 19.940 11.510 13.098 1.00 0.63 N ATOM 692 CA LYS A 47 20.920 11.902 14.148 1.00 0.82 C ATOM 693 C LYS A 47 20.179 12.345 15.420 1.00 0.83 C ATOM 694 O LYS A 47 19.060 12.812 15.341 1.00 0.74 O ATOM 695 CB LYS A 47 21.727 13.089 13.602 1.00 0.94 C ATOM 696 CG LYS A 47 22.743 12.578 12.576 1.00 1.15 C ATOM 697 CD LYS A 47 23.472 13.784 11.960 1.00 1.54 C ATOM 698 CE LYS A 47 24.946 13.441 11.659 1.00 2.22 C ATOM 699 NZ LYS A 47 24.370 12.297 10.889 1.00 2.82 N ATOM 0 H LYS A 47 19.414 12.280 12.685 1.00 0.63 H new ATOM 0 HA LYS A 47 21.568 11.061 14.394 1.00 0.82 H new ATOM 0 HB2 LYS A 47 21.059 13.816 13.139 1.00 0.94 H new ATOM 0 HB3 LYS A 47 22.240 13.600 14.416 1.00 0.94 H new ATOM 0 HG2 LYS A 47 23.458 11.908 13.054 1.00 1.15 H new ATOM 0 HG3 LYS A 47 22.239 12.004 11.799 1.00 1.15 H new ATOM 0 HD2 LYS A 47 22.970 14.087 11.041 1.00 1.54 H new ATOM 0 HD3 LYS A 47 23.424 14.631 12.644 1.00 1.54 H new ATOM 0 HE2 LYS A 47 25.502 14.178 11.080 1.00 2.22 H new ATOM 0 HE3 LYS A 47 25.563 13.179 12.518 1.00 2.22 H new ATOM 0 HZ1 LYS A 47 24.917 12.156 10.016 1.00 2.82 H new ATOM 0 HZ2 LYS A 47 24.411 11.434 11.467 1.00 2.82 H new ATOM 0 HZ3 LYS A 47 23.380 12.505 10.647 1.00 2.82 H new ATOM 713 N PRO A 48 20.801 12.196 16.576 1.00 1.01 N ATOM 714 CA PRO A 48 20.160 12.596 17.839 1.00 1.11 C ATOM 715 C PRO A 48 19.646 14.034 17.774 1.00 1.10 C ATOM 716 O PRO A 48 20.411 14.960 17.590 1.00 1.90 O ATOM 717 CB PRO A 48 21.272 12.483 18.896 1.00 1.34 C ATOM 718 CG PRO A 48 22.521 11.881 18.204 1.00 1.39 C ATOM 719 CD PRO A 48 22.166 11.642 16.730 1.00 1.18 C ATOM 0 HA PRO A 48 19.296 11.970 18.063 1.00 1.11 H new ATOM 0 HB2 PRO A 48 21.502 13.463 19.315 1.00 1.34 H new ATOM 0 HB3 PRO A 48 20.951 11.850 19.723 1.00 1.34 H new ATOM 0 HG2 PRO A 48 23.370 12.560 18.288 1.00 1.39 H new ATOM 0 HG3 PRO A 48 22.812 10.947 18.684 1.00 1.39 H new ATOM 0 HD2 PRO A 48 22.873 12.141 16.067 1.00 1.18 H new ATOM 0 HD3 PRO A 48 22.192 10.581 16.484 1.00 1.18 H new ATOM 727 N GLY A 49 18.356 14.183 17.929 1.00 0.79 N ATOM 728 CA GLY A 49 17.748 15.547 17.883 1.00 0.73 C ATOM 729 C GLY A 49 16.625 15.585 16.845 1.00 0.64 C ATOM 730 O GLY A 49 15.617 16.234 17.037 1.00 0.87 O ATOM 0 H GLY A 49 17.697 13.420 18.085 1.00 0.79 H new ATOM 0 HA2 GLY A 49 17.356 15.813 18.865 1.00 0.73 H new ATOM 0 HA3 GLY A 49 18.510 16.285 17.634 1.00 0.73 H new ATOM 734 N ILE A 50 16.828 14.882 15.764 1.00 0.44 N ATOM 735 CA ILE A 50 15.793 14.855 14.697 1.00 0.34 C ATOM 736 C ILE A 50 14.689 13.855 15.048 1.00 0.37 C ATOM 737 O ILE A 50 14.952 12.829 15.644 1.00 0.46 O ATOM 738 CB ILE A 50 16.487 14.427 13.405 1.00 0.29 C ATOM 739 CG1 ILE A 50 17.700 15.324 13.164 1.00 0.39 C ATOM 740 CG2 ILE A 50 15.518 14.601 12.231 1.00 0.26 C ATOM 741 CD1 ILE A 50 18.333 14.981 11.813 1.00 0.41 C ATOM 0 H ILE A 50 17.663 14.328 15.576 1.00 0.44 H new ATOM 0 HA ILE A 50 15.333 15.837 14.588 1.00 0.34 H new ATOM 0 HB ILE A 50 16.798 13.386 13.488 1.00 0.29 H new ATOM 0 HG12 ILE A 50 17.399 16.372 13.180 1.00 0.39 H new ATOM 0 HG13 ILE A 50 18.429 15.189 13.963 1.00 0.39 H new ATOM 0 HG21 ILE A 50 16.008 14.297 11.306 1.00 0.26 H new ATOM 0 HG22 ILE A 50 14.635 13.983 12.394 1.00 0.26 H new ATOM 0 HG23 ILE A 50 15.220 15.647 12.157 1.00 0.26 H new ATOM 0 HD11 ILE A 50 19.198 15.622 11.643 1.00 0.41 H new ATOM 0 HD12 ILE A 50 18.649 13.938 11.814 1.00 0.41 H new ATOM 0 HD13 ILE A 50 17.603 15.139 11.019 1.00 0.41 H new ATOM 753 N LYS A 51 13.474 14.168 14.670 1.00 0.41 N ATOM 754 CA LYS A 51 12.347 13.241 14.981 1.00 0.55 C ATOM 755 C LYS A 51 11.970 12.378 13.779 1.00 0.53 C ATOM 756 O LYS A 51 11.963 12.842 12.657 1.00 0.85 O ATOM 757 CB LYS A 51 11.125 14.086 15.358 1.00 0.72 C ATOM 758 CG LYS A 51 11.298 14.626 16.778 1.00 1.19 C ATOM 759 CD LYS A 51 10.216 15.674 17.045 1.00 1.96 C ATOM 760 CE LYS A 51 10.083 15.886 18.553 1.00 2.22 C ATOM 761 NZ LYS A 51 11.373 16.358 19.128 1.00 2.65 N ATOM 0 H LYS A 51 13.217 15.016 14.165 1.00 0.41 H new ATOM 0 HA LYS A 51 12.660 12.584 15.792 1.00 0.55 H new ATOM 0 HB2 LYS A 51 11.009 14.911 14.655 1.00 0.72 H new ATOM 0 HB3 LYS A 51 10.219 13.483 15.294 1.00 0.72 H new ATOM 0 HG2 LYS A 51 11.223 13.814 17.502 1.00 1.19 H new ATOM 0 HG3 LYS A 51 12.288 15.068 16.895 1.00 1.19 H new ATOM 0 HD2 LYS A 51 10.474 16.613 16.555 1.00 1.96 H new ATOM 0 HD3 LYS A 51 9.264 15.346 16.626 1.00 1.96 H new ATOM 0 HE2 LYS A 51 9.299 16.615 18.756 1.00 2.22 H new ATOM 0 HE3 LYS A 51 9.783 14.954 19.032 1.00 2.22 H new ATOM 0 HZ1 LYS A 51 11.222 16.674 20.107 1.00 2.65 H new ATOM 0 HZ2 LYS A 51 12.063 15.580 19.118 1.00 2.65 H new ATOM 0 HZ3 LYS A 51 11.737 17.150 18.561 1.00 2.65 H new ATOM 775 N LEU A 52 11.662 11.134 14.047 1.00 0.57 N ATOM 776 CA LEU A 52 11.276 10.205 12.951 1.00 0.52 C ATOM 777 C LEU A 52 10.055 9.389 13.378 1.00 0.56 C ATOM 778 O LEU A 52 10.174 8.452 14.142 1.00 0.80 O ATOM 779 CB LEU A 52 12.444 9.241 12.676 1.00 0.54 C ATOM 780 CG LEU A 52 12.065 8.277 11.538 1.00 0.70 C ATOM 781 CD1 LEU A 52 11.798 9.071 10.256 1.00 0.85 C ATOM 782 CD2 LEU A 52 13.223 7.310 11.289 1.00 0.92 C ATOM 0 H LEU A 52 11.662 10.724 14.981 1.00 0.57 H new ATOM 0 HA LEU A 52 11.040 10.778 12.054 1.00 0.52 H new ATOM 0 HB2 LEU A 52 13.337 9.804 12.406 1.00 0.54 H new ATOM 0 HB3 LEU A 52 12.683 8.678 13.578 1.00 0.54 H new ATOM 0 HG LEU A 52 11.169 7.723 11.819 1.00 0.70 H new ATOM 0 HD11 LEU A 52 11.530 8.385 9.452 1.00 0.85 H new ATOM 0 HD12 LEU A 52 10.979 9.770 10.425 1.00 0.85 H new ATOM 0 HD13 LEU A 52 12.695 9.624 9.977 1.00 0.85 H new ATOM 0 HD21 LEU A 52 12.958 6.625 10.483 1.00 0.92 H new ATOM 0 HD22 LEU A 52 14.113 7.873 11.009 1.00 0.92 H new ATOM 0 HD23 LEU A 52 13.424 6.741 12.197 1.00 0.92 H new ATOM 794 N SER A 53 8.907 9.760 12.878 1.00 0.48 N ATOM 795 CA SER A 53 7.672 9.015 13.247 1.00 0.51 C ATOM 796 C SER A 53 7.306 7.996 12.172 1.00 0.43 C ATOM 797 O SER A 53 6.885 8.357 11.091 1.00 0.53 O ATOM 798 CB SER A 53 6.521 10.020 13.381 1.00 0.65 C ATOM 799 OG SER A 53 7.078 11.089 14.131 1.00 1.65 O ATOM 0 H SER A 53 8.772 10.540 12.235 1.00 0.48 H new ATOM 0 HA SER A 53 7.846 8.487 14.184 1.00 0.51 H new ATOM 0 HB2 SER A 53 6.171 10.358 12.405 1.00 0.65 H new ATOM 0 HB3 SER A 53 5.665 9.579 13.891 1.00 0.65 H new ATOM 0 HG SER A 53 6.400 11.785 14.262 1.00 1.65 H new ATOM 805 N CYS A 54 7.475 6.739 12.492 1.00 0.36 N ATOM 806 CA CYS A 54 7.143 5.678 11.504 1.00 0.39 C ATOM 807 C CYS A 54 5.783 5.056 11.811 1.00 0.40 C ATOM 808 O CYS A 54 5.472 4.770 12.950 1.00 0.46 O ATOM 809 CB CYS A 54 8.213 4.583 11.589 1.00 0.52 C ATOM 810 SG CYS A 54 9.868 4.984 10.972 1.00 0.79 S ATOM 0 H CYS A 54 7.826 6.406 13.390 1.00 0.36 H new ATOM 0 HA CYS A 54 7.110 6.120 10.508 1.00 0.39 H new ATOM 0 HB2 CYS A 54 8.306 4.284 12.633 1.00 0.52 H new ATOM 0 HB3 CYS A 54 7.850 3.714 11.040 1.00 0.52 H new ATOM 815 N CYS A 55 4.999 4.863 10.783 1.00 0.41 N ATOM 816 CA CYS A 55 3.653 4.262 10.985 1.00 0.45 C ATOM 817 C CYS A 55 3.343 3.252 9.883 1.00 0.53 C ATOM 818 O CYS A 55 3.504 3.537 8.713 1.00 0.72 O ATOM 819 CB CYS A 55 2.603 5.380 10.934 1.00 0.43 C ATOM 820 SG CYS A 55 3.178 7.054 10.557 1.00 0.55 S ATOM 0 H CYS A 55 5.233 5.095 9.818 1.00 0.41 H new ATOM 0 HA CYS A 55 3.634 3.753 11.949 1.00 0.45 H new ATOM 0 HB2 CYS A 55 1.856 5.106 10.189 1.00 0.43 H new ATOM 0 HB3 CYS A 55 2.096 5.408 11.898 1.00 0.43 H new ATOM 825 N GLU A 56 2.904 2.089 10.279 1.00 0.49 N ATOM 826 CA GLU A 56 2.579 1.049 9.269 1.00 0.56 C ATOM 827 C GLU A 56 1.219 1.320 8.642 1.00 0.56 C ATOM 828 O GLU A 56 0.469 0.410 8.350 1.00 0.85 O ATOM 829 CB GLU A 56 2.547 -0.305 9.977 1.00 0.68 C ATOM 830 CG GLU A 56 3.815 -0.432 10.815 1.00 0.70 C ATOM 831 CD GLU A 56 3.945 -1.867 11.332 1.00 1.17 C ATOM 832 OE1 GLU A 56 2.902 -2.461 11.548 1.00 2.65 O ATOM 833 OE2 GLU A 56 5.081 -2.287 11.482 1.00 1.70 O ATOM 0 H GLU A 56 2.758 1.817 11.251 1.00 0.49 H new ATOM 0 HA GLU A 56 3.330 1.058 8.479 1.00 0.56 H new ATOM 0 HB2 GLU A 56 1.663 -0.383 10.610 1.00 0.68 H new ATOM 0 HB3 GLU A 56 2.489 -1.114 9.249 1.00 0.68 H new ATOM 0 HG2 GLU A 56 4.687 -0.170 10.216 1.00 0.70 H new ATOM 0 HG3 GLU A 56 3.782 0.266 11.652 1.00 0.70 H new ATOM 840 N SER A 57 0.938 2.580 8.460 1.00 0.52 N ATOM 841 CA SER A 57 -0.363 2.979 7.852 1.00 0.58 C ATOM 842 C SER A 57 -0.132 3.831 6.606 1.00 0.57 C ATOM 843 O SER A 57 0.663 4.750 6.620 1.00 0.93 O ATOM 844 CB SER A 57 -1.137 3.814 8.880 1.00 0.62 C ATOM 845 OG SER A 57 -2.498 3.493 8.633 1.00 1.64 O ATOM 0 H SER A 57 1.555 3.354 8.707 1.00 0.52 H new ATOM 0 HA SER A 57 -0.920 2.085 7.571 1.00 0.58 H new ATOM 0 HB2 SER A 57 -0.846 3.561 9.899 1.00 0.62 H new ATOM 0 HB3 SER A 57 -0.949 4.880 8.751 1.00 0.62 H new ATOM 0 HG SER A 57 -3.069 3.989 9.256 1.00 1.64 H new ATOM 851 N GLU A 58 -0.829 3.511 5.551 1.00 0.48 N ATOM 852 CA GLU A 58 -0.657 4.296 4.301 1.00 0.53 C ATOM 853 C GLU A 58 -0.689 5.794 4.596 1.00 0.43 C ATOM 854 O GLU A 58 -1.217 6.208 5.608 1.00 0.45 O ATOM 855 CB GLU A 58 -1.807 3.944 3.348 1.00 0.70 C ATOM 856 CG GLU A 58 -3.137 4.038 4.100 1.00 0.85 C ATOM 857 CD GLU A 58 -4.268 4.267 3.096 1.00 1.35 C ATOM 858 OE1 GLU A 58 -4.102 3.803 1.980 1.00 2.06 O ATOM 859 OE2 GLU A 58 -5.234 4.892 3.502 1.00 2.27 O ATOM 0 H GLU A 58 -1.503 2.747 5.502 1.00 0.48 H new ATOM 0 HA GLU A 58 0.306 4.053 3.852 1.00 0.53 H new ATOM 0 HB2 GLU A 58 -1.809 4.624 2.496 1.00 0.70 H new ATOM 0 HB3 GLU A 58 -1.671 2.938 2.952 1.00 0.70 H new ATOM 0 HG2 GLU A 58 -3.315 3.122 4.664 1.00 0.85 H new ATOM 0 HG3 GLU A 58 -3.104 4.855 4.821 1.00 0.85 H new ATOM 866 N VAL A 59 -0.124 6.566 3.694 1.00 0.37 N ATOM 867 CA VAL A 59 -0.088 8.054 3.868 1.00 0.32 C ATOM 868 C VAL A 59 -0.083 8.458 5.345 1.00 0.33 C ATOM 869 O VAL A 59 -1.123 8.673 5.936 1.00 0.51 O ATOM 870 CB VAL A 59 -1.326 8.672 3.183 1.00 0.40 C ATOM 871 CG1 VAL A 59 -1.093 8.771 1.666 1.00 0.36 C ATOM 872 CG2 VAL A 59 -2.553 7.793 3.438 1.00 0.49 C ATOM 0 H VAL A 59 0.316 6.225 2.839 1.00 0.37 H new ATOM 0 HA VAL A 59 0.833 8.422 3.415 1.00 0.32 H new ATOM 0 HB VAL A 59 -1.492 9.668 3.594 1.00 0.40 H new ATOM 0 HG11 VAL A 59 -1.971 9.208 1.191 1.00 0.36 H new ATOM 0 HG12 VAL A 59 -0.224 9.400 1.472 1.00 0.36 H new ATOM 0 HG13 VAL A 59 -0.918 7.775 1.259 1.00 0.36 H new ATOM 0 HG21 VAL A 59 -3.424 8.234 2.952 1.00 0.49 H new ATOM 0 HG22 VAL A 59 -2.377 6.796 3.033 1.00 0.49 H new ATOM 0 HG23 VAL A 59 -2.733 7.722 4.511 1.00 0.49 H new ATOM 882 N CYS A 60 1.094 8.553 5.913 1.00 0.30 N ATOM 883 CA CYS A 60 1.193 8.942 7.349 1.00 0.32 C ATOM 884 C CYS A 60 2.390 9.862 7.584 1.00 0.30 C ATOM 885 O CYS A 60 2.838 10.025 8.703 1.00 0.42 O ATOM 886 CB CYS A 60 1.387 7.671 8.186 1.00 0.38 C ATOM 887 SG CYS A 60 3.090 7.169 8.542 1.00 0.46 S ATOM 0 H CYS A 60 1.984 8.379 5.446 1.00 0.30 H new ATOM 0 HA CYS A 60 0.282 9.468 7.634 1.00 0.32 H new ATOM 0 HB2 CYS A 60 0.870 7.809 9.135 1.00 0.38 H new ATOM 0 HB3 CYS A 60 0.893 6.848 7.670 1.00 0.38 H new ATOM 892 N ASN A 61 2.886 10.441 6.524 1.00 0.28 N ATOM 893 CA ASN A 61 4.054 11.354 6.659 1.00 0.27 C ATOM 894 C ASN A 61 3.894 12.575 5.775 1.00 0.37 C ATOM 895 O ASN A 61 4.273 12.573 4.629 1.00 0.88 O ATOM 896 CB ASN A 61 5.310 10.613 6.221 1.00 0.41 C ATOM 897 CG ASN A 61 5.000 9.749 4.993 1.00 0.46 C ATOM 898 OD1 ASN A 61 4.022 9.029 4.955 1.00 0.80 O ATOM 899 ND2 ASN A 61 5.810 9.786 3.972 1.00 0.41 N ATOM 0 H ASN A 61 2.534 10.321 5.574 1.00 0.28 H new ATOM 0 HA ASN A 61 4.125 11.673 7.699 1.00 0.27 H new ATOM 0 HB2 ASN A 61 6.101 11.326 5.986 1.00 0.41 H new ATOM 0 HB3 ASN A 61 5.677 9.987 7.035 1.00 0.41 H new ATOM 0 HD21 ASN A 61 5.620 9.213 3.150 1.00 0.41 H new ATOM 0 HD22 ASN A 61 6.633 10.388 3.996 1.00 0.41 H new ATOM 906 N ASN A 62 3.360 13.601 6.343 1.00 0.69 N ATOM 907 CA ASN A 62 3.157 14.847 5.563 1.00 0.75 C ATOM 908 C ASN A 62 4.333 15.803 5.750 1.00 0.91 C ATOM 909 O ASN A 62 5.399 15.296 6.058 1.00 1.97 O ATOM 910 CB ASN A 62 1.874 15.525 6.060 1.00 1.08 C ATOM 911 CG ASN A 62 0.679 14.613 5.770 1.00 1.52 C ATOM 912 OD1 ASN A 62 0.031 14.726 4.748 1.00 2.39 O ATOM 913 ND2 ASN A 62 0.355 13.697 6.641 1.00 2.48 N ATOM 914 OXT ASN A 62 4.101 16.988 5.576 1.00 1.53 O ATOM 0 H ASN A 62 3.052 13.638 7.315 1.00 0.69 H new ATOM 0 HA ASN A 62 3.080 14.598 4.505 1.00 0.75 H new ATOM 0 HB2 ASN A 62 1.944 15.724 7.129 1.00 1.08 H new ATOM 0 HB3 ASN A 62 1.741 16.487 5.565 1.00 1.08 H new ATOM 0 HD21 ASN A 62 -0.438 13.081 6.462 1.00 2.48 H new ATOM 0 HD22 ASN A 62 0.895 13.597 7.501 1.00 2.48 H new TER 921 ASN A 62 CONECT 51 342 CONECT 263 625 CONECT 342 51 CONECT 625 263 CONECT 642 810 CONECT 810 642 CONECT 820 887 CONECT 887 820 END