USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 430 hydrogens (0 hets) HEADER ADAPTOR PROTEIN CONTAINING SH2 AND SH3 13-JUN-94 1GFC TITLE SOLUTION STRUCTURE AND LIGAND-BINDING SITE OF THE C- TITLE 2 TERMINAL SH3 DOMAIN OF GRB2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: GRB2 KEYWDS ADAPTOR PROTEIN CONTAINING SH2 AND SH3 EXPDTA SOLUTION NMR AUTHOR D.KOHDA,H.TERASAWA,H.HATANAKA,F.INAGAKI REVDAT 2 24-FEB-09 1GFC 1 VERSN REVDAT 1 31-AUG-94 1GFC 0 JRNL AUTH D.KOHDA,H.TERASAWA,S.ICHIKAWA,K.OGURA,H.HATANAKA, JRNL AUTH 2 V.MANDIYAN,A.ULLRICH,J.SCHLESSINGER,F.INAGAKI JRNL TITL SOLUTION STRUCTURE AND LIGAND-BINDING SITE OF THE JRNL TITL 2 CARBOXY-TERMINAL SH3 DOMAIN OF GRB2. JRNL REF STRUCTURE V. 2 1029 1994 JRNL REFN ISSN 0969-2126 JRNL PMID 7881903 JRNL DOI 10.1016/S0969-2126(94)00106-5 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 1GFC 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 28 CG HIS A 28 ND1 -0.100 REMARK 500 TRP A 38 CG TRP A 38 CD2 -0.106 REMARK 500 HIS A 43 CG HIS A 43 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 A 37 CG - CD1 - NE1 ANGL. DEV. = -6.2 DEGREES REMARK 500 TRP A 37 CD1 - NE1 - CE2 ANGL. DEV. = 5.9 DEGREES REMARK 500 TRP A 37 NE1 - CE2 - CZ2 ANGL. DEV. = 8.1 DEGREES REMARK 500 TRP A 37 NE1 - CE2 - CD2 ANGL. DEV. = -6.2 DEGREES REMARK 500 TRP A 38 CG - CD1 - NE1 ANGL. DEV. = -6.9 DEGREES REMARK 500 TRP A 38 CD1 - NE1 - CE2 ANGL. DEV. = 6.4 DEGREES REMARK 500 TRP A 38 NE1 - CE2 - CZ2 ANGL. DEV. = 9.8 DEGREES REMARK 500 TRP A 38 NE1 - CE2 - CD2 ANGL. DEV. = -6.8 DEGREES REMARK 500 TRP A 38 CG - CD2 - CE3 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 ALA A 7 109.76 -24.38 REMARK 500 PRO A 13 161.04 -43.63 REMARK 500 GLN A 14 -5.66 -155.00 REMARK 500 ARG A 23 136.03 -14.98 REMARK 500 VAL A 29 88.95 -64.03 REMARK 500 ASP A 31 97.74 -171.78 REMARK 500 ASN A 32 109.47 -58.42 REMARK 500 SER A 33 -75.48 -98.20 REMARK 500 CYS A 42 -87.18 -169.95 REMARK 500 HIS A 43 72.59 -63.74 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 22 0.20 SIDE_CHAIN REMARK 500 ARG A 23 0.26 SIDE_CHAIN REMARK 500 ARG A 51 0.32 SIDE_CHAIN REMARK 500 ARG A 59 0.18 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1GFD RELATED DB: PDB DBREF 1GFC A 3 59 UNP P62993 GRB2_HUMAN 159 215 SEQRES 1 A 59 GLY SER THR TYR VAL GLN ALA LEU PHE ASP PHE ASP PRO SEQRES 2 A 59 GLN GLU ASP GLY GLU LEU GLY PHE ARG ARG GLY ASP PHE SEQRES 3 A 59 ILE HIS VAL MET ASP ASN SER ASP PRO ASN TRP TRP LYS SEQRES 4 A 59 GLY ALA CYS HIS GLY GLN THR GLY MET PHE PRO ARG ASN SEQRES 5 A 59 TYR VAL THR PRO VAL ASN ARG HELIX 1 GH ARG A 51 TYR A 53 53/10 HELIX 3 SHEET 1 B1 3 ASP A 25 VAL A 29 0 SHEET 2 B1 3 TYR A 4 ALA A 7 -1 O VAL A 5 N ILE A 27 SHEET 3 B1 3 VAL A 54 PRO A 56 -1 O THR A 55 N GLN A 6 SHEET 1 B2 2 PHE A 9 ASP A 12 0 SHEET 2 B2 2 GLY A 20 ARG A 22 -1 O PHE A 21 N PHE A 11 SHEET 1 B3 3 ASP A 31 ASN A 32 0 SHEET 2 B3 3 TRP A 37 CYS A 42 -1 N LYS A 39 O ASP A 31 SHEET 3 B3 3 GLN A 45 PRO A 50 -1 N PHE A 49 O TRP A 38 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 43 HIS : no HE2:sc= -4.98! C(o=-5!,f=-9.1!) USER MOD Set 1.2: A 45 GLN : amide:sc= 0 K(o=-5,f=-6.8!) USER MOD Set 2.1: A 3 THR OG1 : rot -178:sc= -2.66! USER MOD Set 2.2: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 28 HIS :FLIP no HE2:sc= -2.12! C(o=-7.9!,f=-4.8!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -4.71! C(o=-4.7!,f=-5.6!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.96! C(o=-2!,f=-7.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.64 F(o=-4!,f=-1.6) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -120:sc= -0.553 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0.148 X(o=0.15,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 58 ASN :FLIP amide:sc= -0.0404 F(o=-3.2!,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.683 0.731 1.651 1.00 3.85 N ATOM 2 CA GLY A 1 1.288 0.134 2.875 1.00 3.21 C ATOM 3 C GLY A 1 0.535 -1.142 3.259 1.00 2.25 C ATOM 4 O GLY A 1 0.586 -2.130 2.554 1.00 2.67 O ATOM 0 H1 GLY A 1 1.199 1.597 1.396 1.00 3.85 H new ATOM 0 H2 GLY A 1 0.741 0.050 0.867 1.00 3.85 H new ATOM 0 H3 GLY A 1 -0.314 0.963 1.834 1.00 3.85 H new ATOM 0 HA2 GLY A 1 2.339 -0.093 2.698 1.00 3.21 H new ATOM 0 HA3 GLY A 1 1.250 0.850 3.696 1.00 3.21 H new ATOM 10 N SER A 2 -0.148 -1.091 4.371 1.00 1.91 N ATOM 11 CA SER A 2 -0.911 -2.286 4.820 1.00 1.43 C ATOM 12 C SER A 2 -2.236 -1.875 5.457 1.00 1.18 C ATOM 13 O SER A 2 -2.260 -1.347 6.551 1.00 1.72 O ATOM 14 CB SER A 2 -0.071 -3.031 5.864 1.00 2.42 C ATOM 15 OG SER A 2 1.123 -2.269 5.957 1.00 3.01 O ATOM 0 H SER A 2 -0.209 -0.278 4.983 1.00 1.91 H new ATOM 0 HA SER A 2 -1.120 -2.921 3.959 1.00 1.43 H new ATOM 0 HB2 SER A 2 -0.585 -3.085 6.824 1.00 2.42 H new ATOM 0 HB3 SER A 2 0.133 -4.056 5.553 1.00 2.42 H new ATOM 0 HG SER A 2 1.723 -2.680 6.613 1.00 3.01 H new ATOM 21 N THR A 3 -3.309 -2.129 4.752 1.00 0.72 N ATOM 22 CA THR A 3 -4.654 -1.767 5.281 1.00 0.54 C ATOM 23 C THR A 3 -5.560 -2.993 5.312 1.00 0.61 C ATOM 24 O THR A 3 -6.746 -2.906 5.105 1.00 1.40 O ATOM 25 CB THR A 3 -5.258 -0.702 4.349 1.00 0.55 C ATOM 26 OG1 THR A 3 -6.373 -1.302 3.722 1.00 1.21 O ATOM 27 CG2 THR A 3 -4.327 -0.412 3.183 1.00 1.05 C ATOM 0 H THR A 3 -3.309 -2.572 3.833 1.00 0.72 H new ATOM 0 HA THR A 3 -4.563 -1.383 6.297 1.00 0.54 H new ATOM 0 HB THR A 3 -5.467 0.194 4.934 1.00 0.55 H new ATOM 0 HG1 THR A 3 -6.775 -0.667 3.093 1.00 1.21 H new ATOM 0 HG21 THR A 3 -4.776 0.344 2.538 1.00 1.05 H new ATOM 0 HG22 THR A 3 -3.373 -0.046 3.562 1.00 1.05 H new ATOM 0 HG23 THR A 3 -4.164 -1.326 2.612 1.00 1.05 H new ATOM 35 N TYR A 4 -4.985 -4.114 5.607 1.00 0.41 N ATOM 36 CA TYR A 4 -5.803 -5.354 5.653 1.00 0.28 C ATOM 37 C TYR A 4 -6.046 -5.839 7.081 1.00 0.23 C ATOM 38 O TYR A 4 -5.269 -5.590 7.981 1.00 0.34 O ATOM 39 CB TYR A 4 -5.055 -6.441 4.891 1.00 0.40 C ATOM 40 CG TYR A 4 -5.337 -6.306 3.393 1.00 0.40 C ATOM 41 CD1 TYR A 4 -6.536 -6.738 2.863 1.00 0.62 C ATOM 42 CD2 TYR A 4 -4.390 -5.762 2.548 1.00 0.54 C ATOM 43 CE1 TYR A 4 -6.784 -6.628 1.509 1.00 0.87 C ATOM 44 CE2 TYR A 4 -4.638 -5.653 1.195 1.00 0.83 C ATOM 45 CZ TYR A 4 -5.837 -6.085 0.665 1.00 0.96 C ATOM 46 OH TYR A 4 -6.084 -5.978 -0.688 1.00 1.30 O ATOM 0 H TYR A 4 -3.994 -4.231 5.817 1.00 0.41 H new ATOM 0 HA TYR A 4 -6.774 -5.138 5.208 1.00 0.28 H new ATOM 0 HB2 TYR A 4 -3.984 -6.359 5.078 1.00 0.40 H new ATOM 0 HB3 TYR A 4 -5.366 -7.425 5.242 1.00 0.40 H new ATOM 0 HD1 TYR A 4 -7.286 -7.165 3.512 1.00 0.62 H new ATOM 0 HD2 TYR A 4 -3.448 -5.419 2.949 1.00 0.54 H new ATOM 0 HE1 TYR A 4 -7.727 -6.970 1.107 1.00 0.87 H new ATOM 0 HE2 TYR A 4 -3.888 -5.226 0.546 1.00 0.83 H new ATOM 0 HH TYR A 4 -5.310 -5.572 -1.131 1.00 1.30 H new ATOM 56 N VAL A 5 -7.141 -6.523 7.233 1.00 0.17 N ATOM 57 CA VAL A 5 -7.533 -7.073 8.555 1.00 0.14 C ATOM 58 C VAL A 5 -8.006 -8.507 8.363 1.00 0.15 C ATOM 59 O VAL A 5 -7.792 -9.086 7.322 1.00 0.18 O ATOM 60 CB VAL A 5 -8.712 -6.269 9.077 1.00 0.13 C ATOM 61 CG1 VAL A 5 -8.364 -4.774 9.084 1.00 0.19 C ATOM 62 CG2 VAL A 5 -9.893 -6.513 8.145 1.00 0.14 C ATOM 0 H VAL A 5 -7.796 -6.728 6.478 1.00 0.17 H new ATOM 0 HA VAL A 5 -6.690 -7.029 9.245 1.00 0.14 H new ATOM 0 HB VAL A 5 -8.956 -6.574 10.095 1.00 0.13 H new ATOM 0 HG11 VAL A 5 -9.214 -4.204 9.459 1.00 0.19 H new ATOM 0 HG12 VAL A 5 -7.501 -4.604 9.728 1.00 0.19 H new ATOM 0 HG13 VAL A 5 -8.130 -4.450 8.070 1.00 0.19 H new ATOM 0 HG21 VAL A 5 -10.756 -5.947 8.496 1.00 0.14 H new ATOM 0 HG22 VAL A 5 -9.633 -6.191 7.137 1.00 0.14 H new ATOM 0 HG23 VAL A 5 -10.135 -7.576 8.135 1.00 0.14 H new ATOM 72 N GLN A 6 -8.611 -9.060 9.373 1.00 0.15 N ATOM 73 CA GLN A 6 -9.114 -10.458 9.259 1.00 0.16 C ATOM 74 C GLN A 6 -10.424 -10.546 9.989 1.00 0.16 C ATOM 75 O GLN A 6 -10.464 -10.705 11.189 1.00 0.21 O ATOM 76 CB GLN A 6 -8.169 -11.474 9.884 1.00 0.18 C ATOM 77 CG GLN A 6 -6.730 -11.198 9.472 1.00 0.18 C ATOM 78 CD GLN A 6 -5.954 -12.518 9.508 1.00 0.25 C ATOM 79 OE1 GLN A 6 -4.881 -12.606 10.070 1.00 0.34 O ATOM 80 NE2 GLN A 6 -6.464 -13.568 8.917 1.00 0.35 N ATOM 0 H GLN A 6 -8.780 -8.608 10.272 1.00 0.15 H new ATOM 0 HA GLN A 6 -9.208 -10.689 8.198 1.00 0.16 H new ATOM 0 HB2 GLN A 6 -8.255 -11.437 10.970 1.00 0.18 H new ATOM 0 HB3 GLN A 6 -8.454 -12.480 9.576 1.00 0.18 H new ATOM 0 HG2 GLN A 6 -6.698 -10.767 8.471 1.00 0.18 H new ATOM 0 HG3 GLN A 6 -6.275 -10.472 10.146 1.00 0.18 H new ATOM 0 HE21 GLN A 6 -7.365 -13.499 8.444 1.00 0.35 H new ATOM 0 HE22 GLN A 6 -5.961 -14.455 8.930 1.00 0.35 H new ATOM 89 N ALA A 7 -11.459 -10.441 9.232 1.00 0.15 N ATOM 90 CA ALA A 7 -12.820 -10.503 9.799 1.00 0.13 C ATOM 91 C ALA A 7 -12.878 -11.264 11.136 1.00 0.14 C ATOM 92 O ALA A 7 -12.713 -12.467 11.180 1.00 0.15 O ATOM 93 CB ALA A 7 -13.689 -11.201 8.766 1.00 0.14 C ATOM 0 H ALA A 7 -11.422 -10.312 8.221 1.00 0.15 H new ATOM 0 HA ALA A 7 -13.167 -9.493 10.016 1.00 0.13 H new ATOM 0 HB1 ALA A 7 -14.711 -11.273 9.139 1.00 0.14 H new ATOM 0 HB2 ALA A 7 -13.681 -10.630 7.838 1.00 0.14 H new ATOM 0 HB3 ALA A 7 -13.300 -12.202 8.580 1.00 0.14 H new ATOM 99 N LEU A 8 -13.108 -10.532 12.201 1.00 0.18 N ATOM 100 CA LEU A 8 -13.184 -11.160 13.550 1.00 0.19 C ATOM 101 C LEU A 8 -14.371 -12.105 13.604 1.00 0.19 C ATOM 102 O LEU A 8 -14.264 -13.228 14.056 1.00 0.21 O ATOM 103 CB LEU A 8 -13.400 -10.027 14.571 1.00 0.24 C ATOM 104 CG LEU A 8 -12.612 -10.276 15.867 1.00 0.44 C ATOM 105 CD1 LEU A 8 -12.230 -8.925 16.473 1.00 0.84 C ATOM 106 CD2 LEU A 8 -13.504 -11.032 16.853 1.00 1.14 C ATOM 0 H LEU A 8 -13.246 -9.522 12.189 1.00 0.18 H new ATOM 0 HA LEU A 8 -12.273 -11.719 13.766 1.00 0.19 H new ATOM 0 HB2 LEU A 8 -13.091 -9.078 14.133 1.00 0.24 H new ATOM 0 HB3 LEU A 8 -14.462 -9.941 14.801 1.00 0.24 H new ATOM 0 HG LEU A 8 -11.716 -10.860 15.657 1.00 0.44 H new ATOM 0 HD11 LEU A 8 -11.670 -9.085 17.394 1.00 0.84 H new ATOM 0 HD12 LEU A 8 -11.614 -8.370 15.765 1.00 0.84 H new ATOM 0 HD13 LEU A 8 -13.133 -8.356 16.692 1.00 0.84 H new ATOM 0 HD21 LEU A 8 -12.954 -11.214 17.776 1.00 1.14 H new ATOM 0 HD22 LEU A 8 -14.391 -10.437 17.070 1.00 1.14 H new ATOM 0 HD23 LEU A 8 -13.804 -11.985 16.416 1.00 1.14 H new ATOM 118 N PHE A 9 -15.487 -11.603 13.164 1.00 0.26 N ATOM 119 CA PHE A 9 -16.721 -12.417 13.153 1.00 0.29 C ATOM 120 C PHE A 9 -17.344 -12.297 11.788 1.00 0.25 C ATOM 121 O PHE A 9 -16.822 -11.653 10.900 1.00 0.26 O ATOM 122 CB PHE A 9 -17.740 -11.868 14.150 1.00 0.35 C ATOM 123 CG PHE A 9 -17.921 -12.867 15.294 1.00 0.49 C ATOM 124 CD1 PHE A 9 -18.805 -13.922 15.168 1.00 0.68 C ATOM 125 CD2 PHE A 9 -17.199 -12.729 16.466 1.00 0.80 C ATOM 126 CE1 PHE A 9 -18.965 -14.826 16.198 1.00 0.84 C ATOM 127 CE2 PHE A 9 -17.360 -13.634 17.495 1.00 0.96 C ATOM 128 CZ PHE A 9 -18.242 -14.682 17.361 1.00 0.87 C ATOM 0 H PHE A 9 -15.594 -10.653 12.809 1.00 0.26 H new ATOM 0 HA PHE A 9 -16.465 -13.445 13.409 1.00 0.29 H new ATOM 0 HB2 PHE A 9 -17.402 -10.908 14.541 1.00 0.35 H new ATOM 0 HB3 PHE A 9 -18.694 -11.692 13.652 1.00 0.35 H new ATOM 0 HD1 PHE A 9 -19.374 -14.039 14.258 1.00 0.68 H new ATOM 0 HD2 PHE A 9 -16.506 -11.908 16.576 1.00 0.80 H new ATOM 0 HE1 PHE A 9 -19.658 -15.647 16.092 1.00 0.84 H new ATOM 0 HE2 PHE A 9 -16.793 -13.520 18.407 1.00 0.96 H new ATOM 0 HZ PHE A 9 -18.367 -15.390 18.167 1.00 0.87 H new ATOM 138 N ASP A 10 -18.437 -12.923 11.663 1.00 0.25 N ATOM 139 CA ASP A 10 -19.164 -12.895 10.395 1.00 0.24 C ATOM 140 C ASP A 10 -19.995 -11.624 10.345 1.00 0.23 C ATOM 141 O ASP A 10 -20.687 -11.314 11.295 1.00 0.26 O ATOM 142 CB ASP A 10 -20.086 -14.105 10.381 1.00 0.24 C ATOM 143 CG ASP A 10 -19.610 -15.115 11.427 1.00 0.28 C ATOM 144 OD1 ASP A 10 -18.534 -15.648 11.213 1.00 0.36 O ATOM 145 OD2 ASP A 10 -20.350 -15.296 12.380 1.00 0.53 O ATOM 0 H ASP A 10 -18.878 -13.471 12.401 1.00 0.25 H new ATOM 0 HA ASP A 10 -18.486 -12.918 9.542 1.00 0.24 H new ATOM 0 HB2 ASP A 10 -21.110 -13.799 10.594 1.00 0.24 H new ATOM 0 HB3 ASP A 10 -20.089 -14.563 9.392 1.00 0.24 H new ATOM 150 N PHE A 11 -19.919 -10.914 9.251 1.00 0.24 N ATOM 151 CA PHE A 11 -20.710 -9.659 9.153 1.00 0.25 C ATOM 152 C PHE A 11 -21.749 -9.698 8.053 1.00 0.23 C ATOM 153 O PHE A 11 -21.416 -9.614 6.887 1.00 0.23 O ATOM 154 CB PHE A 11 -19.767 -8.505 8.820 1.00 0.24 C ATOM 155 CG PHE A 11 -20.608 -7.235 8.776 1.00 0.23 C ATOM 156 CD1 PHE A 11 -21.195 -6.763 9.932 1.00 0.26 C ATOM 157 CD2 PHE A 11 -20.834 -6.570 7.583 1.00 0.20 C ATOM 158 CE1 PHE A 11 -21.996 -5.649 9.902 1.00 0.26 C ATOM 159 CE2 PHE A 11 -21.638 -5.451 7.555 1.00 0.20 C ATOM 160 CZ PHE A 11 -22.219 -4.991 8.715 1.00 0.23 C ATOM 0 H PHE A 11 -19.353 -11.145 8.435 1.00 0.24 H new ATOM 0 HA PHE A 11 -21.215 -9.535 10.111 1.00 0.25 H new ATOM 0 HB2 PHE A 11 -18.982 -8.421 9.571 1.00 0.24 H new ATOM 0 HB3 PHE A 11 -19.275 -8.674 7.862 1.00 0.24 H new ATOM 0 HD1 PHE A 11 -21.023 -7.274 10.868 1.00 0.26 H new ATOM 0 HD2 PHE A 11 -20.379 -6.929 6.672 1.00 0.20 H new ATOM 0 HE1 PHE A 11 -22.452 -5.288 10.812 1.00 0.26 H new ATOM 0 HE2 PHE A 11 -21.812 -4.935 6.623 1.00 0.20 H new ATOM 0 HZ PHE A 11 -22.849 -4.114 8.693 1.00 0.23 H new ATOM 170 N ASP A 12 -22.992 -9.820 8.430 1.00 0.27 N ATOM 171 CA ASP A 12 -24.027 -9.851 7.379 1.00 0.30 C ATOM 172 C ASP A 12 -24.476 -8.420 7.129 1.00 0.30 C ATOM 173 O ASP A 12 -24.744 -7.701 8.071 1.00 0.39 O ATOM 174 CB ASP A 12 -25.279 -10.592 7.828 1.00 0.38 C ATOM 175 CG ASP A 12 -25.077 -12.099 7.657 1.00 1.39 C ATOM 176 OD1 ASP A 12 -23.924 -12.497 7.686 1.00 2.09 O ATOM 177 OD2 ASP A 12 -26.087 -12.766 7.505 1.00 2.38 O ATOM 0 H ASP A 12 -23.322 -9.897 9.392 1.00 0.27 H new ATOM 0 HA ASP A 12 -23.596 -10.343 6.507 1.00 0.30 H new ATOM 0 HB2 ASP A 12 -25.496 -10.361 8.871 1.00 0.38 H new ATOM 0 HB3 ASP A 12 -26.138 -10.262 7.243 1.00 0.38 H new ATOM 182 N PRO A 13 -24.558 -8.005 5.901 1.00 0.28 N ATOM 183 CA PRO A 13 -24.988 -6.643 5.614 1.00 0.33 C ATOM 184 C PRO A 13 -26.186 -6.225 6.462 1.00 0.44 C ATOM 185 O PRO A 13 -26.903 -7.048 6.997 1.00 1.05 O ATOM 186 CB PRO A 13 -25.404 -6.727 4.161 1.00 0.37 C ATOM 187 CG PRO A 13 -24.547 -7.850 3.543 1.00 0.32 C ATOM 188 CD PRO A 13 -24.249 -8.808 4.695 1.00 0.29 C ATOM 0 HA PRO A 13 -24.208 -5.912 5.825 1.00 0.33 H new ATOM 0 HB2 PRO A 13 -26.467 -6.952 4.071 1.00 0.37 H new ATOM 0 HB3 PRO A 13 -25.234 -5.779 3.650 1.00 0.37 H new ATOM 0 HG2 PRO A 13 -25.081 -8.356 2.739 1.00 0.32 H new ATOM 0 HG3 PRO A 13 -23.627 -7.452 3.114 1.00 0.32 H new ATOM 0 HD2 PRO A 13 -24.866 -9.705 4.641 1.00 0.29 H new ATOM 0 HD3 PRO A 13 -23.209 -9.135 4.686 1.00 0.29 H new ATOM 196 N GLN A 14 -26.372 -4.946 6.543 1.00 0.48 N ATOM 197 CA GLN A 14 -27.495 -4.383 7.331 1.00 0.51 C ATOM 198 C GLN A 14 -27.834 -3.012 6.765 1.00 0.53 C ATOM 199 O GLN A 14 -28.789 -2.376 7.166 1.00 0.60 O ATOM 200 CB GLN A 14 -27.042 -4.215 8.790 1.00 0.50 C ATOM 201 CG GLN A 14 -27.323 -5.502 9.571 1.00 0.87 C ATOM 202 CD GLN A 14 -27.009 -5.270 11.051 1.00 1.21 C ATOM 203 OE1 GLN A 14 -26.597 -4.198 11.448 1.00 1.88 O ATOM 204 NE2 GLN A 14 -27.187 -6.247 11.898 1.00 2.09 N ATOM 0 H GLN A 14 -25.781 -4.251 6.087 1.00 0.48 H new ATOM 0 HA GLN A 14 -28.362 -5.042 7.283 1.00 0.51 H new ATOM 0 HB2 GLN A 14 -25.978 -3.982 8.826 1.00 0.50 H new ATOM 0 HB3 GLN A 14 -27.567 -3.378 9.250 1.00 0.50 H new ATOM 0 HG2 GLN A 14 -28.366 -5.795 9.450 1.00 0.87 H new ATOM 0 HG3 GLN A 14 -26.715 -6.318 9.181 1.00 0.87 H new ATOM 0 HE21 GLN A 14 -27.533 -7.149 11.571 1.00 2.09 H new ATOM 0 HE22 GLN A 14 -26.981 -6.108 12.887 1.00 2.09 H new ATOM 213 N GLU A 15 -27.019 -2.599 5.830 1.00 0.65 N ATOM 214 CA GLU A 15 -27.213 -1.284 5.179 1.00 0.82 C ATOM 215 C GLU A 15 -27.376 -1.463 3.674 1.00 0.95 C ATOM 216 O GLU A 15 -26.842 -2.388 3.096 1.00 1.02 O ATOM 217 CB GLU A 15 -25.958 -0.445 5.460 1.00 0.80 C ATOM 218 CG GLU A 15 -26.324 0.666 6.431 1.00 1.02 C ATOM 219 CD GLU A 15 -27.196 1.702 5.719 1.00 1.83 C ATOM 220 OE1 GLU A 15 -26.665 2.325 4.813 1.00 2.18 O ATOM 221 OE2 GLU A 15 -28.343 1.812 6.120 1.00 2.60 O ATOM 0 H GLU A 15 -26.217 -3.130 5.490 1.00 0.65 H new ATOM 0 HA GLU A 15 -28.107 -0.796 5.566 1.00 0.82 H new ATOM 0 HB2 GLU A 15 -25.171 -1.071 5.881 1.00 0.80 H new ATOM 0 HB3 GLU A 15 -25.569 -0.024 4.533 1.00 0.80 H new ATOM 0 HG2 GLU A 15 -26.857 0.253 7.287 1.00 1.02 H new ATOM 0 HG3 GLU A 15 -25.420 1.139 6.816 1.00 1.02 H new ATOM 228 N ASP A 16 -28.114 -0.581 3.065 1.00 1.17 N ATOM 229 CA ASP A 16 -28.313 -0.700 1.599 1.00 1.33 C ATOM 230 C ASP A 16 -27.017 -0.423 0.851 1.00 1.04 C ATOM 231 O ASP A 16 -26.607 0.711 0.703 1.00 2.04 O ATOM 232 CB ASP A 16 -29.370 0.322 1.163 1.00 1.85 C ATOM 233 CG ASP A 16 -30.523 -0.403 0.466 1.00 2.74 C ATOM 234 OD1 ASP A 16 -31.277 -1.039 1.185 1.00 3.65 O ATOM 235 OD2 ASP A 16 -30.587 -0.277 -0.746 1.00 2.96 O ATOM 0 H ASP A 16 -28.582 0.207 3.513 1.00 1.17 H new ATOM 0 HA ASP A 16 -28.637 -1.715 1.367 1.00 1.33 H new ATOM 0 HB2 ASP A 16 -29.741 0.869 2.029 1.00 1.85 H new ATOM 0 HB3 ASP A 16 -28.927 1.055 0.489 1.00 1.85 H new ATOM 240 N GLY A 17 -26.395 -1.473 0.394 1.00 0.70 N ATOM 241 CA GLY A 17 -25.121 -1.300 -0.351 1.00 0.94 C ATOM 242 C GLY A 17 -23.927 -1.338 0.604 1.00 0.71 C ATOM 243 O GLY A 17 -22.886 -0.787 0.310 1.00 0.86 O ATOM 0 H GLY A 17 -26.712 -2.436 0.504 1.00 0.70 H new ATOM 0 HA2 GLY A 17 -25.021 -2.088 -1.098 1.00 0.94 H new ATOM 0 HA3 GLY A 17 -25.134 -0.351 -0.888 1.00 0.94 H new ATOM 247 N GLU A 18 -24.092 -1.987 1.729 1.00 0.54 N ATOM 248 CA GLU A 18 -22.984 -2.061 2.685 1.00 0.44 C ATOM 249 C GLU A 18 -22.197 -3.342 2.435 1.00 0.31 C ATOM 250 O GLU A 18 -22.616 -4.206 1.691 1.00 0.51 O ATOM 251 CB GLU A 18 -23.619 -2.020 4.076 1.00 0.74 C ATOM 252 CG GLU A 18 -23.104 -3.150 4.934 1.00 0.57 C ATOM 253 CD GLU A 18 -23.600 -2.987 6.372 1.00 0.52 C ATOM 254 OE1 GLU A 18 -23.291 -1.949 6.933 1.00 0.86 O ATOM 255 OE2 GLU A 18 -24.245 -3.906 6.833 1.00 0.64 O ATOM 0 H GLU A 18 -24.949 -2.462 2.012 1.00 0.54 H new ATOM 0 HA GLU A 18 -22.277 -1.237 2.585 1.00 0.44 H new ATOM 0 HB2 GLU A 18 -23.398 -1.065 4.553 1.00 0.74 H new ATOM 0 HB3 GLU A 18 -24.703 -2.089 3.988 1.00 0.74 H new ATOM 0 HG2 GLU A 18 -23.441 -4.105 4.531 1.00 0.57 H new ATOM 0 HG3 GLU A 18 -22.014 -3.163 4.916 1.00 0.57 H new ATOM 262 N LEU A 19 -21.077 -3.429 3.065 1.00 0.27 N ATOM 263 CA LEU A 19 -20.218 -4.614 2.909 1.00 0.19 C ATOM 264 C LEU A 19 -20.792 -5.861 3.585 1.00 0.20 C ATOM 265 O LEU A 19 -21.657 -5.782 4.434 1.00 0.27 O ATOM 266 CB LEU A 19 -18.882 -4.267 3.561 1.00 0.20 C ATOM 267 CG LEU A 19 -17.774 -4.945 2.785 1.00 0.23 C ATOM 268 CD1 LEU A 19 -17.414 -4.089 1.575 1.00 0.38 C ATOM 269 CD2 LEU A 19 -16.547 -5.098 3.685 1.00 0.27 C ATOM 0 H LEU A 19 -20.712 -2.714 3.695 1.00 0.27 H new ATOM 0 HA LEU A 19 -20.127 -4.850 1.849 1.00 0.19 H new ATOM 0 HB2 LEU A 19 -18.733 -3.187 3.567 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -18.872 -4.596 4.600 1.00 0.20 H new ATOM 0 HG LEU A 19 -18.105 -5.929 2.452 1.00 0.23 H new ATOM 0 HD11 LEU A 19 -16.616 -4.573 1.012 1.00 0.38 H new ATOM 0 HD12 LEU A 19 -18.290 -3.974 0.937 1.00 0.38 H new ATOM 0 HD13 LEU A 19 -17.078 -3.108 1.910 1.00 0.38 H new ATOM 0 HD21 LEU A 19 -15.747 -5.586 3.129 1.00 0.27 H new ATOM 0 HD22 LEU A 19 -16.212 -4.114 4.014 1.00 0.27 H new ATOM 0 HD23 LEU A 19 -16.806 -5.703 4.554 1.00 0.27 H new ATOM 281 N GLY A 20 -20.280 -6.993 3.172 1.00 0.21 N ATOM 282 CA GLY A 20 -20.742 -8.292 3.741 1.00 0.21 C ATOM 283 C GLY A 20 -19.648 -9.357 3.594 1.00 0.19 C ATOM 284 O GLY A 20 -19.221 -9.641 2.494 1.00 0.25 O ATOM 0 H GLY A 20 -19.555 -7.071 2.459 1.00 0.21 H new ATOM 0 HA2 GLY A 20 -20.997 -8.166 4.793 1.00 0.21 H new ATOM 0 HA3 GLY A 20 -21.648 -8.619 3.231 1.00 0.21 H new ATOM 288 N PHE A 21 -19.215 -9.935 4.692 1.00 0.16 N ATOM 289 CA PHE A 21 -18.151 -10.973 4.577 1.00 0.17 C ATOM 290 C PHE A 21 -18.291 -12.060 5.643 1.00 0.16 C ATOM 291 O PHE A 21 -19.280 -12.120 6.346 1.00 0.17 O ATOM 292 CB PHE A 21 -16.788 -10.302 4.730 1.00 0.15 C ATOM 293 CG PHE A 21 -16.838 -9.292 5.867 1.00 0.12 C ATOM 294 CD1 PHE A 21 -17.423 -8.070 5.665 1.00 0.11 C ATOM 295 CD2 PHE A 21 -16.250 -9.572 7.086 1.00 0.15 C ATOM 296 CE1 PHE A 21 -17.425 -7.124 6.664 1.00 0.13 C ATOM 297 CE2 PHE A 21 -16.236 -8.622 8.093 1.00 0.15 C ATOM 298 CZ PHE A 21 -16.831 -7.397 7.880 1.00 0.14 C ATOM 0 H PHE A 21 -19.545 -9.737 5.637 1.00 0.16 H new ATOM 0 HA PHE A 21 -18.249 -11.447 3.600 1.00 0.17 H new ATOM 0 HB2 PHE A 21 -16.023 -11.052 4.931 1.00 0.15 H new ATOM 0 HB3 PHE A 21 -16.511 -9.804 3.801 1.00 0.15 H new ATOM 0 HD1 PHE A 21 -17.886 -7.848 4.715 1.00 0.11 H new ATOM 0 HD2 PHE A 21 -15.798 -10.538 7.254 1.00 0.15 H new ATOM 0 HE1 PHE A 21 -17.893 -6.165 6.496 1.00 0.13 H new ATOM 0 HE2 PHE A 21 -15.762 -8.839 9.039 1.00 0.15 H new ATOM 0 HZ PHE A 21 -16.833 -6.653 8.662 1.00 0.14 H new ATOM 308 N ARG A 22 -17.288 -12.899 5.737 1.00 0.17 N ATOM 309 CA ARG A 22 -17.332 -13.994 6.744 1.00 0.18 C ATOM 310 C ARG A 22 -15.971 -14.229 7.393 1.00 0.16 C ATOM 311 O ARG A 22 -14.984 -14.342 6.697 1.00 0.21 O ATOM 312 CB ARG A 22 -17.735 -15.280 6.013 1.00 0.23 C ATOM 313 CG ARG A 22 -19.264 -15.396 5.985 1.00 0.63 C ATOM 314 CD ARG A 22 -19.751 -16.188 7.204 1.00 1.00 C ATOM 315 NE ARG A 22 -19.903 -17.620 6.820 1.00 1.68 N ATOM 316 CZ ARG A 22 -20.918 -17.980 6.083 1.00 2.29 C ATOM 317 NH1 ARG A 22 -22.081 -17.430 6.301 1.00 2.91 N ATOM 318 NH2 ARG A 22 -20.736 -18.878 5.154 1.00 2.97 N ATOM 0 H ARG A 22 -16.447 -12.870 5.161 1.00 0.17 H new ATOM 0 HA ARG A 22 -18.039 -13.718 7.526 1.00 0.18 H new ATOM 0 HB2 ARG A 22 -17.342 -15.271 4.996 1.00 0.23 H new ATOM 0 HB3 ARG A 22 -17.303 -16.146 6.514 1.00 0.23 H new ATOM 0 HG2 ARG A 22 -19.713 -14.403 5.983 1.00 0.63 H new ATOM 0 HG3 ARG A 22 -19.583 -15.891 5.068 1.00 0.63 H new ATOM 0 HD2 ARG A 22 -19.040 -16.091 8.025 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -20.702 -15.789 7.557 1.00 1.00 H new ATOM 0 HE ARG A 22 -19.221 -18.312 7.130 1.00 1.68 H new ATOM 0 HH11 ARG A 22 -22.185 -16.732 7.037 1.00 2.91 H new ATOM 0 HH12 ARG A 22 -22.886 -17.698 5.735 1.00 2.91 H new ATOM 0 HH21 ARG A 22 -19.812 -19.286 5.013 1.00 2.97 H new ATOM 0 HH22 ARG A 22 -21.518 -19.172 4.568 1.00 2.97 H new ATOM 332 N ARG A 23 -15.957 -14.269 8.717 1.00 0.15 N ATOM 333 CA ARG A 23 -14.699 -14.497 9.478 1.00 0.16 C ATOM 334 C ARG A 23 -13.560 -15.024 8.624 1.00 0.18 C ATOM 335 O ARG A 23 -13.721 -15.928 7.828 1.00 0.24 O ATOM 336 CB ARG A 23 -14.993 -15.563 10.533 1.00 0.20 C ATOM 337 CG ARG A 23 -14.555 -15.047 11.887 1.00 0.27 C ATOM 338 CD ARG A 23 -14.983 -16.041 12.970 1.00 1.12 C ATOM 339 NE ARG A 23 -13.920 -16.112 14.013 1.00 1.53 N ATOM 340 CZ ARG A 23 -13.029 -17.065 13.957 1.00 1.71 C ATOM 341 NH1 ARG A 23 -13.433 -18.306 13.918 1.00 2.19 N ATOM 342 NH2 ARG A 23 -11.764 -16.745 13.941 1.00 2.03 N ATOM 0 H ARG A 23 -16.786 -14.150 9.299 1.00 0.15 H new ATOM 0 HA ARG A 23 -14.389 -13.537 9.891 1.00 0.16 H new ATOM 0 HB2 ARG A 23 -16.057 -15.798 10.545 1.00 0.20 H new ATOM 0 HB3 ARG A 23 -14.466 -16.486 10.293 1.00 0.20 H new ATOM 0 HG2 ARG A 23 -13.473 -14.914 11.906 1.00 0.27 H new ATOM 0 HG3 ARG A 23 -14.999 -14.070 12.078 1.00 0.27 H new ATOM 0 HD2 ARG A 23 -15.927 -15.728 13.416 1.00 1.12 H new ATOM 0 HD3 ARG A 23 -15.148 -17.026 12.533 1.00 1.12 H new ATOM 0 HE ARG A 23 -13.889 -15.422 14.764 1.00 1.53 H new ATOM 0 HH11 ARG A 23 -14.431 -18.518 13.931 1.00 2.19 H new ATOM 0 HH12 ARG A 23 -12.751 -19.063 13.874 1.00 2.19 H new ATOM 0 HH21 ARG A 23 -11.486 -15.764 13.972 1.00 2.03 H new ATOM 0 HH22 ARG A 23 -11.054 -17.476 13.897 1.00 2.03 H new ATOM 356 N GLY A 24 -12.425 -14.458 8.845 1.00 0.20 N ATOM 357 CA GLY A 24 -11.227 -14.883 8.073 1.00 0.25 C ATOM 358 C GLY A 24 -11.159 -14.070 6.791 1.00 0.23 C ATOM 359 O GLY A 24 -10.129 -13.987 6.151 1.00 0.34 O ATOM 0 H GLY A 24 -12.265 -13.716 9.527 1.00 0.20 H new ATOM 0 HA2 GLY A 24 -10.324 -14.732 8.664 1.00 0.25 H new ATOM 0 HA3 GLY A 24 -11.284 -15.947 7.843 1.00 0.25 H new ATOM 363 N ASP A 25 -12.270 -13.481 6.442 1.00 0.15 N ATOM 364 CA ASP A 25 -12.294 -12.668 5.211 1.00 0.17 C ATOM 365 C ASP A 25 -11.486 -11.411 5.457 1.00 0.14 C ATOM 366 O ASP A 25 -11.860 -10.578 6.259 1.00 0.17 O ATOM 367 CB ASP A 25 -13.742 -12.281 4.910 1.00 0.21 C ATOM 368 CG ASP A 25 -14.350 -13.300 3.944 1.00 0.36 C ATOM 369 OD1 ASP A 25 -14.342 -14.464 4.308 1.00 0.58 O ATOM 370 OD2 ASP A 25 -14.789 -12.856 2.895 1.00 0.88 O ATOM 0 H ASP A 25 -13.150 -13.531 6.955 1.00 0.15 H new ATOM 0 HA ASP A 25 -11.877 -13.226 4.372 1.00 0.17 H new ATOM 0 HB2 ASP A 25 -14.321 -12.248 5.833 1.00 0.21 H new ATOM 0 HB3 ASP A 25 -13.780 -11.283 4.474 1.00 0.21 H new ATOM 375 N PHE A 26 -10.397 -11.288 4.770 1.00 0.16 N ATOM 376 CA PHE A 26 -9.568 -10.098 4.965 1.00 0.17 C ATOM 377 C PHE A 26 -10.195 -8.858 4.353 1.00 0.16 C ATOM 378 O PHE A 26 -10.245 -8.711 3.148 1.00 0.21 O ATOM 379 CB PHE A 26 -8.230 -10.354 4.280 1.00 0.25 C ATOM 380 CG PHE A 26 -7.774 -11.787 4.561 1.00 0.36 C ATOM 381 CD1 PHE A 26 -8.253 -12.842 3.804 1.00 0.48 C ATOM 382 CD2 PHE A 26 -6.875 -12.045 5.580 1.00 0.63 C ATOM 383 CE1 PHE A 26 -7.841 -14.133 4.066 1.00 0.75 C ATOM 384 CE2 PHE A 26 -6.464 -13.335 5.839 1.00 0.86 C ATOM 385 CZ PHE A 26 -6.946 -14.379 5.084 1.00 0.90 C ATOM 0 H PHE A 26 -10.051 -11.961 4.086 1.00 0.16 H new ATOM 0 HA PHE A 26 -9.457 -9.920 6.035 1.00 0.17 H new ATOM 0 HB2 PHE A 26 -8.324 -10.196 3.206 1.00 0.25 H new ATOM 0 HB3 PHE A 26 -7.484 -9.647 4.642 1.00 0.25 H new ATOM 0 HD1 PHE A 26 -8.953 -12.654 3.004 1.00 0.48 H new ATOM 0 HD2 PHE A 26 -6.492 -11.230 6.177 1.00 0.63 H new ATOM 0 HE1 PHE A 26 -8.221 -14.951 3.472 1.00 0.75 H new ATOM 0 HE2 PHE A 26 -5.762 -13.527 6.637 1.00 0.86 H new ATOM 0 HZ PHE A 26 -6.624 -15.389 5.289 1.00 0.90 H new ATOM 395 N ILE A 27 -10.665 -7.982 5.198 1.00 0.13 N ATOM 396 CA ILE A 27 -11.280 -6.755 4.678 1.00 0.12 C ATOM 397 C ILE A 27 -10.166 -5.852 4.162 1.00 0.14 C ATOM 398 O ILE A 27 -9.072 -5.884 4.692 1.00 0.20 O ATOM 399 CB ILE A 27 -12.027 -6.031 5.845 1.00 0.12 C ATOM 400 CG1 ILE A 27 -13.470 -5.824 5.488 1.00 0.12 C ATOM 401 CG2 ILE A 27 -11.407 -4.635 6.083 1.00 0.16 C ATOM 402 CD1 ILE A 27 -14.192 -7.134 5.785 1.00 0.14 C ATOM 0 H ILE A 27 -10.645 -8.071 6.214 1.00 0.13 H new ATOM 0 HA ILE A 27 -11.985 -6.985 3.879 1.00 0.12 H new ATOM 0 HB ILE A 27 -11.938 -6.652 6.737 1.00 0.12 H new ATOM 0 HG12 ILE A 27 -13.898 -5.007 6.069 1.00 0.12 H new ATOM 0 HG13 ILE A 27 -13.573 -5.556 4.436 1.00 0.12 H new ATOM 0 HG21 ILE A 27 -11.933 -4.137 6.898 1.00 0.16 H new ATOM 0 HG22 ILE A 27 -10.354 -4.744 6.344 1.00 0.16 H new ATOM 0 HG23 ILE A 27 -11.496 -4.038 5.175 1.00 0.16 H new ATOM 0 HD11 ILE A 27 -15.249 -7.031 5.540 1.00 0.14 H new ATOM 0 HD12 ILE A 27 -13.757 -7.933 5.185 1.00 0.14 H new ATOM 0 HD13 ILE A 27 -14.087 -7.376 6.843 1.00 0.14 H new ATOM 414 N HIS A 28 -10.440 -5.083 3.145 1.00 0.12 N ATOM 415 CA HIS A 28 -9.381 -4.185 2.624 1.00 0.14 C ATOM 416 C HIS A 28 -9.703 -2.786 3.075 1.00 0.14 C ATOM 417 O HIS A 28 -10.496 -2.096 2.477 1.00 0.16 O ATOM 418 CB HIS A 28 -9.333 -4.217 1.103 1.00 0.19 C ATOM 419 CG HIS A 28 -8.089 -3.443 0.648 1.00 0.36 C ATOM 420 ND1 HIS A 28 -6.808 -3.414 1.186 1.00 0.60 N flip ATOM 421 CD2 HIS A 28 -8.045 -2.641 -0.334 1.00 0.38 C flip ATOM 422 CE1 HIS A 28 -6.042 -2.570 0.478 1.00 0.75 C flip ATOM 423 NE2 HIS A 28 -6.876 -2.128 -0.447 1.00 0.62 N flip ATOM 0 H HIS A 28 -11.337 -5.039 2.661 1.00 0.12 H new ATOM 0 HA HIS A 28 -8.412 -4.513 3.000 1.00 0.14 H new ATOM 0 HB2 HIS A 28 -9.293 -5.246 0.745 1.00 0.19 H new ATOM 0 HB3 HIS A 28 -10.234 -3.769 0.684 1.00 0.19 H new ATOM 0 HD1 HIS A 28 -6.498 -3.952 1.995 1.00 0.60 H new ATOM 0 HD2 HIS A 28 -8.878 -2.421 -0.985 1.00 0.38 H new ATOM 0 HE1 HIS A 28 -5.003 -2.315 0.627 1.00 0.75 H new ATOM 431 N VAL A 29 -9.062 -2.403 4.119 1.00 0.17 N ATOM 432 CA VAL A 29 -9.294 -1.048 4.673 1.00 0.19 C ATOM 433 C VAL A 29 -8.868 0.034 3.698 1.00 0.18 C ATOM 434 O VAL A 29 -7.759 0.526 3.730 1.00 0.25 O ATOM 435 CB VAL A 29 -8.503 -0.899 5.977 1.00 0.25 C ATOM 436 CG1 VAL A 29 -8.991 0.361 6.693 1.00 0.33 C ATOM 437 CG2 VAL A 29 -8.751 -2.122 6.883 1.00 0.20 C ATOM 0 H VAL A 29 -8.379 -2.968 4.624 1.00 0.17 H new ATOM 0 HA VAL A 29 -10.362 -0.932 4.858 1.00 0.19 H new ATOM 0 HB VAL A 29 -7.438 -0.828 5.758 1.00 0.25 H new ATOM 0 HG11 VAL A 29 -8.440 0.486 7.625 1.00 0.33 H new ATOM 0 HG12 VAL A 29 -8.826 1.229 6.055 1.00 0.33 H new ATOM 0 HG13 VAL A 29 -10.055 0.267 6.910 1.00 0.33 H new ATOM 0 HG21 VAL A 29 -8.186 -2.010 7.808 1.00 0.20 H new ATOM 0 HG22 VAL A 29 -9.814 -2.195 7.113 1.00 0.20 H new ATOM 0 HG23 VAL A 29 -8.429 -3.027 6.368 1.00 0.20 H new ATOM 447 N MET A 30 -9.790 0.405 2.876 1.00 0.22 N ATOM 448 CA MET A 30 -9.500 1.455 1.873 1.00 0.23 C ATOM 449 C MET A 30 -9.411 2.825 2.532 1.00 0.23 C ATOM 450 O MET A 30 -8.667 3.674 2.084 1.00 0.30 O ATOM 451 CB MET A 30 -10.633 1.472 0.840 1.00 0.38 C ATOM 452 CG MET A 30 -10.083 1.971 -0.498 1.00 0.98 C ATOM 453 SD MET A 30 -11.262 2.172 -1.857 1.00 1.47 S ATOM 454 CE MET A 30 -11.073 0.518 -2.568 1.00 0.97 C ATOM 0 H MET A 30 -10.737 0.028 2.852 1.00 0.22 H new ATOM 0 HA MET A 30 -8.544 1.235 1.397 1.00 0.23 H new ATOM 0 HB2 MET A 30 -11.052 0.472 0.725 1.00 0.38 H new ATOM 0 HB3 MET A 30 -11.442 2.120 1.179 1.00 0.38 H new ATOM 0 HG2 MET A 30 -9.599 2.932 -0.326 1.00 0.98 H new ATOM 0 HG3 MET A 30 -9.308 1.278 -0.824 1.00 0.98 H new ATOM 0 HE1 MET A 30 -11.723 0.419 -3.437 1.00 0.97 H new ATOM 0 HE2 MET A 30 -10.037 0.368 -2.871 1.00 0.97 H new ATOM 0 HE3 MET A 30 -11.345 -0.231 -1.824 1.00 0.97 H new ATOM 464 N ASP A 31 -10.162 3.027 3.588 1.00 0.27 N ATOM 465 CA ASP A 31 -10.098 4.354 4.253 1.00 0.41 C ATOM 466 C ASP A 31 -10.867 4.366 5.569 1.00 0.37 C ATOM 467 O ASP A 31 -12.071 4.527 5.584 1.00 0.42 O ATOM 468 CB ASP A 31 -10.722 5.399 3.318 1.00 0.60 C ATOM 469 CG ASP A 31 -10.227 6.791 3.716 1.00 1.10 C ATOM 470 OD1 ASP A 31 -10.766 7.301 4.684 1.00 1.75 O ATOM 471 OD2 ASP A 31 -9.336 7.265 3.030 1.00 1.78 O ATOM 0 H ASP A 31 -10.798 2.347 4.005 1.00 0.27 H new ATOM 0 HA ASP A 31 -9.053 4.578 4.465 1.00 0.41 H new ATOM 0 HB2 ASP A 31 -10.452 5.186 2.284 1.00 0.60 H new ATOM 0 HB3 ASP A 31 -11.809 5.356 3.379 1.00 0.60 H new ATOM 476 N ASN A 32 -10.159 4.193 6.651 1.00 0.41 N ATOM 477 CA ASN A 32 -10.846 4.197 7.965 1.00 0.46 C ATOM 478 C ASN A 32 -11.571 5.525 8.149 1.00 0.45 C ATOM 479 O ASN A 32 -10.942 6.549 8.335 1.00 0.58 O ATOM 480 CB ASN A 32 -9.789 4.048 9.069 1.00 0.63 C ATOM 481 CG ASN A 32 -8.571 4.908 8.725 1.00 0.82 C ATOM 482 OD1 ASN A 32 -8.565 5.638 7.754 1.00 1.54 O ATOM 483 ND2 ASN A 32 -7.519 4.853 9.497 1.00 1.73 N ATOM 0 H ASN A 32 -9.149 4.051 6.680 1.00 0.41 H new ATOM 0 HA ASN A 32 -11.564 3.378 8.014 1.00 0.46 H new ATOM 0 HB2 ASN A 32 -10.204 4.354 10.029 1.00 0.63 H new ATOM 0 HB3 ASN A 32 -9.494 3.003 9.167 1.00 0.63 H new ATOM 0 HD21 ASN A 32 -6.699 5.421 9.283 1.00 1.73 H new ATOM 0 HD22 ASN A 32 -7.517 4.242 10.314 1.00 1.73 H new ATOM 490 N SER A 33 -12.877 5.489 8.099 1.00 0.45 N ATOM 491 CA SER A 33 -13.642 6.750 8.267 1.00 0.56 C ATOM 492 C SER A 33 -14.149 6.910 9.689 1.00 0.48 C ATOM 493 O SER A 33 -13.621 7.687 10.460 1.00 0.77 O ATOM 494 CB SER A 33 -14.847 6.711 7.319 1.00 0.72 C ATOM 495 OG SER A 33 -14.512 7.635 6.294 1.00 1.64 O ATOM 0 H SER A 33 -13.437 4.650 7.951 1.00 0.45 H new ATOM 0 HA SER A 33 -12.983 7.589 8.043 1.00 0.56 H new ATOM 0 HB2 SER A 33 -15.006 5.710 6.917 1.00 0.72 H new ATOM 0 HB3 SER A 33 -15.766 6.999 7.830 1.00 0.72 H new ATOM 0 HG SER A 33 -15.237 7.671 5.636 1.00 1.64 H new ATOM 501 N ASP A 34 -15.166 6.172 10.007 1.00 0.46 N ATOM 502 CA ASP A 34 -15.728 6.263 11.370 1.00 0.40 C ATOM 503 C ASP A 34 -14.887 5.465 12.371 1.00 0.34 C ATOM 504 O ASP A 34 -14.110 4.612 11.996 1.00 0.32 O ATOM 505 CB ASP A 34 -17.130 5.648 11.339 1.00 0.43 C ATOM 506 CG ASP A 34 -18.171 6.759 11.186 1.00 0.59 C ATOM 507 OD1 ASP A 34 -17.962 7.578 10.306 1.00 0.73 O ATOM 508 OD2 ASP A 34 -19.116 6.725 11.957 1.00 0.84 O ATOM 0 H ASP A 34 -15.630 5.512 9.383 1.00 0.46 H new ATOM 0 HA ASP A 34 -15.743 7.309 11.678 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -17.211 4.943 10.512 1.00 0.43 H new ATOM 0 HB3 ASP A 34 -17.313 5.087 12.256 1.00 0.43 H new ATOM 513 N PRO A 35 -15.047 5.775 13.635 1.00 0.36 N ATOM 514 CA PRO A 35 -14.305 5.082 14.702 1.00 0.35 C ATOM 515 C PRO A 35 -14.661 3.596 14.747 1.00 0.31 C ATOM 516 O PRO A 35 -13.821 2.743 14.540 1.00 0.35 O ATOM 517 CB PRO A 35 -14.803 5.748 15.996 1.00 0.38 C ATOM 518 CG PRO A 35 -16.024 6.618 15.611 1.00 0.43 C ATOM 519 CD PRO A 35 -15.935 6.856 14.112 1.00 0.42 C ATOM 0 HA PRO A 35 -13.227 5.152 14.553 1.00 0.35 H new ATOM 0 HB2 PRO A 35 -15.082 4.997 16.735 1.00 0.38 H new ATOM 0 HB3 PRO A 35 -14.019 6.359 16.443 1.00 0.38 H new ATOM 0 HG2 PRO A 35 -16.955 6.113 15.868 1.00 0.43 H new ATOM 0 HG3 PRO A 35 -16.013 7.563 16.154 1.00 0.43 H new ATOM 0 HD2 PRO A 35 -16.916 6.805 13.640 1.00 0.42 H new ATOM 0 HD3 PRO A 35 -15.524 7.840 13.887 1.00 0.42 H new ATOM 527 N ASN A 36 -15.911 3.323 15.016 1.00 0.28 N ATOM 528 CA ASN A 36 -16.359 1.907 15.085 1.00 0.27 C ATOM 529 C ASN A 36 -16.800 1.398 13.711 1.00 0.22 C ATOM 530 O ASN A 36 -17.274 0.287 13.585 1.00 0.27 O ATOM 531 CB ASN A 36 -17.553 1.829 16.046 1.00 0.31 C ATOM 532 CG ASN A 36 -18.099 0.400 16.062 1.00 0.50 C ATOM 533 OD1 ASN A 36 -17.277 -0.595 15.869 1.00 1.16 O flip ATOM 534 ND2 ASN A 36 -19.279 0.177 16.248 1.00 0.53 N flip ATOM 0 H ASN A 36 -16.636 4.019 15.190 1.00 0.28 H new ATOM 0 HA ASN A 36 -15.529 1.290 15.430 1.00 0.27 H new ATOM 0 HB2 ASN A 36 -17.246 2.124 17.049 1.00 0.31 H new ATOM 0 HB3 ASN A 36 -18.332 2.524 15.733 1.00 0.31 H new ATOM 0 HD21 ASN A 36 -19.926 0.950 16.399 1.00 0.53 H new ATOM 0 HD22 ASN A 36 -19.622 -0.784 16.253 1.00 0.53 H new ATOM 541 N TRP A 37 -16.633 2.221 12.710 1.00 0.22 N ATOM 542 CA TRP A 37 -17.028 1.817 11.347 1.00 0.19 C ATOM 543 C TRP A 37 -15.986 2.332 10.358 1.00 0.17 C ATOM 544 O TRP A 37 -15.453 3.407 10.526 1.00 0.25 O ATOM 545 CB TRP A 37 -18.396 2.420 11.029 1.00 0.26 C ATOM 546 CG TRP A 37 -19.469 1.480 11.568 1.00 0.29 C ATOM 547 CD1 TRP A 37 -19.805 1.402 12.858 1.00 0.35 C ATOM 548 CD2 TRP A 37 -20.213 0.644 10.849 1.00 0.27 C ATOM 549 NE1 TRP A 37 -20.780 0.497 12.880 1.00 0.37 N ATOM 550 CE2 TRP A 37 -21.099 -0.027 11.674 1.00 0.33 C ATOM 551 CE3 TRP A 37 -20.196 0.370 9.498 1.00 0.24 C ATOM 552 CZ2 TRP A 37 -21.965 -0.959 11.152 1.00 0.32 C ATOM 553 CZ3 TRP A 37 -21.064 -0.571 8.977 1.00 0.24 C ATOM 554 CH2 TRP A 37 -21.948 -1.230 9.804 1.00 0.28 C ATOM 0 H TRP A 37 -16.237 3.158 12.787 1.00 0.22 H new ATOM 0 HA TRP A 37 -17.088 0.731 11.274 1.00 0.19 H new ATOM 0 HB2 TRP A 37 -18.492 3.406 11.484 1.00 0.26 H new ATOM 0 HB3 TRP A 37 -18.512 2.552 9.953 1.00 0.26 H new ATOM 0 HD1 TRP A 37 -19.383 1.947 13.690 1.00 0.35 H new ATOM 0 HE1 TRP A 37 -21.251 0.219 13.741 1.00 0.37 H new ATOM 0 HE3 TRP A 37 -19.507 0.889 8.849 1.00 0.24 H new ATOM 0 HZ2 TRP A 37 -22.657 -1.477 11.799 1.00 0.32 H new ATOM 0 HZ3 TRP A 37 -21.050 -0.790 7.920 1.00 0.24 H new ATOM 0 HH2 TRP A 37 -22.629 -1.961 9.393 1.00 0.28 H new ATOM 565 N TRP A 38 -15.720 1.562 9.351 1.00 0.16 N ATOM 566 CA TRP A 38 -14.708 1.988 8.340 1.00 0.15 C ATOM 567 C TRP A 38 -15.169 1.687 6.920 1.00 0.17 C ATOM 568 O TRP A 38 -16.242 1.162 6.714 1.00 0.30 O ATOM 569 CB TRP A 38 -13.439 1.175 8.578 1.00 0.13 C ATOM 570 CG TRP A 38 -12.592 1.723 9.749 1.00 0.14 C ATOM 571 CD1 TRP A 38 -12.638 2.965 10.296 1.00 0.19 C ATOM 572 CD2 TRP A 38 -11.642 1.017 10.347 1.00 0.19 C ATOM 573 NE1 TRP A 38 -11.675 2.925 11.226 1.00 0.28 N ATOM 574 CE2 TRP A 38 -11.003 1.747 11.320 1.00 0.30 C ATOM 575 CE3 TRP A 38 -11.270 -0.277 10.085 1.00 0.19 C ATOM 576 CZ2 TRP A 38 -9.972 1.164 12.039 1.00 0.40 C ATOM 577 CZ3 TRP A 38 -10.243 -0.858 10.795 1.00 0.29 C ATOM 578 CH2 TRP A 38 -9.592 -0.138 11.773 1.00 0.40 C ATOM 0 H TRP A 38 -16.155 0.656 9.178 1.00 0.16 H new ATOM 0 HA TRP A 38 -14.551 3.061 8.445 1.00 0.15 H new ATOM 0 HB2 TRP A 38 -13.709 0.139 8.784 1.00 0.13 H new ATOM 0 HB3 TRP A 38 -12.837 1.173 7.669 1.00 0.13 H new ATOM 0 HD1 TRP A 38 -13.292 3.786 10.043 1.00 0.19 H new ATOM 0 HE1 TRP A 38 -11.460 3.724 11.823 1.00 0.28 H new ATOM 0 HE3 TRP A 38 -11.783 -0.841 9.321 1.00 0.19 H new ATOM 0 HZ2 TRP A 38 -9.465 1.728 12.808 1.00 0.40 H new ATOM 0 HZ3 TRP A 38 -9.948 -1.876 10.586 1.00 0.29 H new ATOM 0 HH2 TRP A 38 -8.786 -0.591 12.331 1.00 0.40 H new ATOM 589 N LYS A 39 -14.334 2.033 5.968 1.00 0.14 N ATOM 590 CA LYS A 39 -14.671 1.785 4.544 1.00 0.15 C ATOM 591 C LYS A 39 -13.608 0.858 3.984 1.00 0.13 C ATOM 592 O LYS A 39 -12.431 1.138 4.094 1.00 0.18 O ATOM 593 CB LYS A 39 -14.647 3.116 3.782 1.00 0.19 C ATOM 594 CG LYS A 39 -14.540 2.833 2.280 1.00 0.33 C ATOM 595 CD LYS A 39 -15.245 3.943 1.499 1.00 0.52 C ATOM 596 CE LYS A 39 -16.716 3.564 1.316 1.00 0.47 C ATOM 597 NZ LYS A 39 -17.489 4.722 0.786 1.00 0.84 N ATOM 0 H LYS A 39 -13.430 2.479 6.125 1.00 0.14 H new ATOM 0 HA LYS A 39 -15.661 1.340 4.446 1.00 0.15 H new ATOM 0 HB2 LYS A 39 -15.551 3.687 3.993 1.00 0.19 H new ATOM 0 HB3 LYS A 39 -13.803 3.722 4.111 1.00 0.19 H new ATOM 0 HG2 LYS A 39 -13.493 2.775 1.984 1.00 0.33 H new ATOM 0 HG3 LYS A 39 -14.991 1.868 2.048 1.00 0.33 H new ATOM 0 HD2 LYS A 39 -15.163 4.890 2.033 1.00 0.52 H new ATOM 0 HD3 LYS A 39 -14.768 4.082 0.529 1.00 0.52 H new ATOM 0 HE2 LYS A 39 -16.798 2.720 0.631 1.00 0.47 H new ATOM 0 HE3 LYS A 39 -17.137 3.243 2.269 1.00 0.47 H new ATOM 0 HZ1 LYS A 39 -18.485 4.449 0.667 1.00 0.84 H new ATOM 0 HZ2 LYS A 39 -17.425 5.517 1.454 1.00 0.84 H new ATOM 0 HZ3 LYS A 39 -17.097 5.010 -0.133 1.00 0.84 H new ATOM 611 N GLY A 40 -14.016 -0.228 3.395 1.00 0.15 N ATOM 612 CA GLY A 40 -13.012 -1.144 2.854 1.00 0.14 C ATOM 613 C GLY A 40 -13.637 -1.986 1.781 1.00 0.16 C ATOM 614 O GLY A 40 -14.533 -1.554 1.083 1.00 0.19 O ATOM 0 H GLY A 40 -14.989 -0.508 3.272 1.00 0.15 H new ATOM 0 HA2 GLY A 40 -12.171 -0.582 2.448 1.00 0.14 H new ATOM 0 HA3 GLY A 40 -12.617 -1.779 3.647 1.00 0.14 H new ATOM 618 N ALA A 41 -13.158 -3.173 1.665 1.00 0.16 N ATOM 619 CA ALA A 41 -13.721 -4.045 0.638 1.00 0.22 C ATOM 620 C ALA A 41 -13.350 -5.497 0.857 1.00 0.25 C ATOM 621 O ALA A 41 -12.599 -5.828 1.751 1.00 0.43 O ATOM 622 CB ALA A 41 -13.163 -3.556 -0.684 1.00 0.23 C ATOM 0 H ALA A 41 -12.409 -3.572 2.231 1.00 0.16 H new ATOM 0 HA ALA A 41 -14.810 -4.003 0.664 1.00 0.22 H new ATOM 0 HB1 ALA A 41 -13.551 -4.174 -1.494 1.00 0.23 H new ATOM 0 HB2 ALA A 41 -13.461 -2.520 -0.844 1.00 0.23 H new ATOM 0 HB3 ALA A 41 -12.075 -3.622 -0.667 1.00 0.23 H new ATOM 628 N CYS A 42 -13.892 -6.341 0.035 1.00 0.19 N ATOM 629 CA CYS A 42 -13.579 -7.784 0.186 1.00 0.22 C ATOM 630 C CYS A 42 -14.093 -8.596 -0.994 1.00 0.31 C ATOM 631 O CYS A 42 -13.376 -8.835 -1.943 1.00 0.67 O ATOM 632 CB CYS A 42 -14.280 -8.274 1.450 1.00 0.18 C ATOM 633 SG CYS A 42 -14.263 -10.054 1.778 1.00 0.29 S ATOM 0 H CYS A 42 -14.529 -6.102 -0.725 1.00 0.19 H new ATOM 0 HA CYS A 42 -12.498 -7.910 0.238 1.00 0.22 H new ATOM 0 HB2 CYS A 42 -13.826 -7.770 2.303 1.00 0.18 H new ATOM 0 HB3 CYS A 42 -15.320 -7.950 1.405 1.00 0.18 H new ATOM 0 HG CYS A 42 -15.484 -10.498 1.829 1.00 0.29 H new ATOM 639 N HIS A 43 -15.326 -9.013 -0.900 1.00 0.41 N ATOM 640 CA HIS A 43 -15.919 -9.814 -2.001 1.00 0.46 C ATOM 641 C HIS A 43 -16.000 -8.996 -3.287 1.00 0.57 C ATOM 642 O HIS A 43 -17.068 -8.601 -3.707 1.00 1.07 O ATOM 643 CB HIS A 43 -17.336 -10.222 -1.584 1.00 0.41 C ATOM 644 CG HIS A 43 -18.005 -9.052 -0.856 1.00 0.37 C ATOM 645 ND1 HIS A 43 -18.800 -8.222 -1.390 1.00 0.49 N ATOM 646 CD2 HIS A 43 -17.906 -8.652 0.465 1.00 0.32 C ATOM 647 CE1 HIS A 43 -19.194 -7.358 -0.532 1.00 0.52 C ATOM 648 NE2 HIS A 43 -18.671 -7.567 0.665 1.00 0.42 N ATOM 0 H HIS A 43 -15.945 -8.833 -0.109 1.00 0.41 H new ATOM 0 HA HIS A 43 -15.294 -10.688 -2.186 1.00 0.46 H new ATOM 0 HB2 HIS A 43 -17.920 -10.501 -2.461 1.00 0.41 H new ATOM 0 HB3 HIS A 43 -17.299 -11.096 -0.934 1.00 0.41 H new ATOM 0 HD1 HIS A 43 -19.086 -8.240 -2.369 1.00 0.49 H new ATOM 0 HD2 HIS A 43 -17.305 -9.138 1.220 1.00 0.32 H new ATOM 0 HE1 HIS A 43 -19.875 -6.551 -0.759 1.00 0.52 H new ATOM 656 N GLY A 44 -14.869 -8.770 -3.895 1.00 0.50 N ATOM 657 CA GLY A 44 -14.858 -7.979 -5.155 1.00 0.50 C ATOM 658 C GLY A 44 -15.767 -6.752 -5.037 1.00 0.40 C ATOM 659 O GLY A 44 -16.177 -6.192 -6.035 1.00 0.50 O ATOM 0 H GLY A 44 -13.957 -9.097 -3.576 1.00 0.50 H new ATOM 0 HA2 GLY A 44 -13.840 -7.662 -5.381 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -15.189 -8.604 -5.984 1.00 0.50 H new ATOM 663 N GLN A 45 -16.067 -6.352 -3.825 1.00 0.30 N ATOM 664 CA GLN A 45 -16.948 -5.162 -3.656 1.00 0.31 C ATOM 665 C GLN A 45 -16.552 -4.348 -2.431 1.00 0.27 C ATOM 666 O GLN A 45 -16.136 -4.891 -1.427 1.00 0.27 O ATOM 667 CB GLN A 45 -18.392 -5.640 -3.464 1.00 0.40 C ATOM 668 CG GLN A 45 -19.272 -5.037 -4.562 1.00 0.75 C ATOM 669 CD GLN A 45 -20.679 -5.629 -4.466 1.00 1.69 C ATOM 670 OE1 GLN A 45 -20.923 -6.561 -3.725 1.00 2.82 O ATOM 671 NE2 GLN A 45 -21.632 -5.120 -5.198 1.00 2.14 N ATOM 0 H GLN A 45 -15.745 -6.791 -2.962 1.00 0.30 H new ATOM 0 HA GLN A 45 -16.849 -4.536 -4.543 1.00 0.31 H new ATOM 0 HB2 GLN A 45 -18.436 -6.728 -3.503 1.00 0.40 H new ATOM 0 HB3 GLN A 45 -18.759 -5.341 -2.482 1.00 0.40 H new ATOM 0 HG2 GLN A 45 -19.313 -3.953 -4.456 1.00 0.75 H new ATOM 0 HG3 GLN A 45 -18.844 -5.245 -5.542 1.00 0.75 H new ATOM 0 HE21 GLN A 45 -21.433 -4.338 -5.822 1.00 2.14 H new ATOM 0 HE22 GLN A 45 -22.575 -5.504 -5.146 1.00 2.14 H new ATOM 680 N THR A 46 -16.693 -3.055 -2.537 1.00 0.26 N ATOM 681 CA THR A 46 -16.337 -2.190 -1.401 1.00 0.24 C ATOM 682 C THR A 46 -17.565 -1.882 -0.562 1.00 0.24 C ATOM 683 O THR A 46 -18.636 -2.403 -0.803 1.00 0.27 O ATOM 684 CB THR A 46 -15.828 -0.869 -1.945 1.00 0.27 C ATOM 685 OG1 THR A 46 -16.688 -0.540 -3.019 1.00 0.32 O ATOM 686 CG2 THR A 46 -14.451 -1.016 -2.579 1.00 0.27 C ATOM 0 H THR A 46 -17.040 -2.570 -3.364 1.00 0.26 H new ATOM 0 HA THR A 46 -15.588 -2.699 -0.795 1.00 0.24 H new ATOM 0 HB THR A 46 -15.789 -0.140 -1.135 1.00 0.27 H new ATOM 0 HG1 THR A 46 -16.408 0.312 -3.413 1.00 0.32 H new ATOM 0 HG21 THR A 46 -14.120 -0.049 -2.957 1.00 0.27 H new ATOM 0 HG22 THR A 46 -13.743 -1.376 -1.832 1.00 0.27 H new ATOM 0 HG23 THR A 46 -14.504 -1.729 -3.402 1.00 0.27 H new ATOM 694 N GLY A 47 -17.384 -1.038 0.409 1.00 0.23 N ATOM 695 CA GLY A 47 -18.537 -0.676 1.281 1.00 0.24 C ATOM 696 C GLY A 47 -18.081 -0.368 2.706 1.00 0.23 C ATOM 697 O GLY A 47 -16.904 -0.223 2.974 1.00 0.28 O ATOM 0 H GLY A 47 -16.499 -0.585 0.638 1.00 0.23 H new ATOM 0 HA2 GLY A 47 -19.051 0.191 0.866 1.00 0.24 H new ATOM 0 HA3 GLY A 47 -19.255 -1.496 1.296 1.00 0.24 H new ATOM 701 N MET A 48 -19.038 -0.279 3.587 1.00 0.20 N ATOM 702 CA MET A 48 -18.724 0.017 5.008 1.00 0.19 C ATOM 703 C MET A 48 -18.903 -1.221 5.875 1.00 0.18 C ATOM 704 O MET A 48 -19.793 -2.018 5.651 1.00 0.23 O ATOM 705 CB MET A 48 -19.710 1.089 5.480 1.00 0.23 C ATOM 706 CG MET A 48 -19.532 2.345 4.621 1.00 0.26 C ATOM 707 SD MET A 48 -20.148 3.908 5.296 1.00 0.32 S ATOM 708 CE MET A 48 -18.708 4.298 6.320 1.00 0.38 C ATOM 0 H MET A 48 -20.029 -0.400 3.380 1.00 0.20 H new ATOM 0 HA MET A 48 -17.689 0.349 5.092 1.00 0.19 H new ATOM 0 HB2 MET A 48 -20.733 0.721 5.401 1.00 0.23 H new ATOM 0 HB3 MET A 48 -19.536 1.324 6.530 1.00 0.23 H new ATOM 0 HG2 MET A 48 -18.469 2.463 4.413 1.00 0.26 H new ATOM 0 HG3 MET A 48 -20.026 2.172 3.665 1.00 0.26 H new ATOM 0 HE1 MET A 48 -18.875 5.242 6.838 1.00 0.38 H new ATOM 0 HE2 MET A 48 -18.556 3.505 7.052 1.00 0.38 H new ATOM 0 HE3 MET A 48 -17.824 4.382 5.688 1.00 0.38 H new ATOM 718 N PHE A 49 -18.048 -1.358 6.847 1.00 0.17 N ATOM 719 CA PHE A 49 -18.142 -2.532 7.745 1.00 0.19 C ATOM 720 C PHE A 49 -17.706 -2.129 9.158 1.00 0.16 C ATOM 721 O PHE A 49 -16.807 -1.324 9.307 1.00 0.15 O ATOM 722 CB PHE A 49 -17.193 -3.631 7.244 1.00 0.19 C ATOM 723 CG PHE A 49 -15.755 -3.126 7.280 1.00 0.17 C ATOM 724 CD1 PHE A 49 -15.351 -2.104 6.444 1.00 0.18 C ATOM 725 CD2 PHE A 49 -14.846 -3.648 8.183 1.00 0.17 C ATOM 726 CE1 PHE A 49 -14.073 -1.614 6.521 1.00 0.17 C ATOM 727 CE2 PHE A 49 -13.584 -3.141 8.252 1.00 0.18 C ATOM 728 CZ PHE A 49 -13.195 -2.140 7.426 1.00 0.16 C ATOM 0 H PHE A 49 -17.291 -0.708 7.056 1.00 0.17 H new ATOM 0 HA PHE A 49 -19.170 -2.894 7.756 1.00 0.19 H new ATOM 0 HB2 PHE A 49 -17.291 -4.521 7.866 1.00 0.19 H new ATOM 0 HB3 PHE A 49 -17.461 -3.921 6.228 1.00 0.19 H new ATOM 0 HD1 PHE A 49 -16.044 -1.689 5.727 1.00 0.18 H new ATOM 0 HD2 PHE A 49 -15.138 -4.459 8.834 1.00 0.17 H new ATOM 0 HE1 PHE A 49 -13.761 -0.813 5.867 1.00 0.17 H new ATOM 0 HE2 PHE A 49 -12.886 -3.541 8.973 1.00 0.18 H new ATOM 0 HZ PHE A 49 -12.187 -1.756 7.483 1.00 0.16 H new ATOM 738 N PRO A 50 -18.328 -2.677 10.182 1.00 0.17 N ATOM 739 CA PRO A 50 -17.947 -2.326 11.552 1.00 0.16 C ATOM 740 C PRO A 50 -16.459 -2.575 11.789 1.00 0.13 C ATOM 741 O PRO A 50 -15.966 -3.675 11.639 1.00 0.18 O ATOM 742 CB PRO A 50 -18.795 -3.235 12.447 1.00 0.21 C ATOM 743 CG PRO A 50 -19.784 -3.997 11.530 1.00 0.23 C ATOM 744 CD PRO A 50 -19.425 -3.663 10.081 1.00 0.21 C ATOM 0 HA PRO A 50 -18.117 -1.270 11.760 1.00 0.16 H new ATOM 0 HB2 PRO A 50 -18.162 -3.934 12.993 1.00 0.21 H new ATOM 0 HB3 PRO A 50 -19.335 -2.647 13.189 1.00 0.21 H new ATOM 0 HG2 PRO A 50 -19.716 -5.071 11.703 1.00 0.23 H new ATOM 0 HG3 PRO A 50 -20.811 -3.703 11.747 1.00 0.23 H new ATOM 0 HD2 PRO A 50 -19.108 -4.553 9.537 1.00 0.21 H new ATOM 0 HD3 PRO A 50 -20.280 -3.250 9.547 1.00 0.21 H new ATOM 752 N ARG A 51 -15.787 -1.527 12.155 1.00 0.16 N ATOM 753 CA ARG A 51 -14.325 -1.610 12.422 1.00 0.24 C ATOM 754 C ARG A 51 -14.001 -2.646 13.500 1.00 0.27 C ATOM 755 O ARG A 51 -12.911 -3.177 13.539 1.00 0.46 O ATOM 756 CB ARG A 51 -13.908 -0.223 12.934 1.00 0.36 C ATOM 757 CG ARG A 51 -12.462 -0.228 13.451 1.00 0.77 C ATOM 758 CD ARG A 51 -12.366 -0.722 14.900 1.00 0.82 C ATOM 759 NE ARG A 51 -11.754 0.353 15.731 1.00 1.94 N ATOM 760 CZ ARG A 51 -10.733 0.068 16.493 1.00 1.94 C ATOM 761 NH1 ARG A 51 -10.950 -0.402 17.691 1.00 2.01 N ATOM 762 NH2 ARG A 51 -9.528 0.262 16.031 1.00 2.21 N ATOM 0 H ARG A 51 -16.193 -0.600 12.283 1.00 0.16 H new ATOM 0 HA ARG A 51 -13.798 -1.907 11.515 1.00 0.24 H new ATOM 0 HB2 ARG A 51 -14.006 0.508 12.131 1.00 0.36 H new ATOM 0 HB3 ARG A 51 -14.581 0.089 13.733 1.00 0.36 H new ATOM 0 HG2 ARG A 51 -11.851 -0.865 12.811 1.00 0.77 H new ATOM 0 HG3 ARG A 51 -12.051 0.779 13.384 1.00 0.77 H new ATOM 0 HD2 ARG A 51 -13.356 -0.976 15.279 1.00 0.82 H new ATOM 0 HD3 ARG A 51 -11.763 -1.629 14.951 1.00 0.82 H new ATOM 0 HE ARG A 51 -12.129 1.301 15.705 1.00 1.94 H new ATOM 0 HH11 ARG A 51 -11.906 -0.541 18.019 1.00 2.01 H new ATOM 0 HH12 ARG A 51 -10.164 -0.630 18.300 1.00 2.01 H new ATOM 0 HH21 ARG A 51 -9.396 0.631 15.089 1.00 2.21 H new ATOM 0 HH22 ARG A 51 -8.718 0.045 16.612 1.00 2.21 H new ATOM 776 N ASN A 52 -14.951 -2.911 14.358 1.00 0.21 N ATOM 777 CA ASN A 52 -14.696 -3.908 15.435 1.00 0.23 C ATOM 778 C ASN A 52 -15.026 -5.329 15.006 1.00 0.21 C ATOM 779 O ASN A 52 -14.934 -6.250 15.795 1.00 0.27 O ATOM 780 CB ASN A 52 -15.554 -3.542 16.652 1.00 0.27 C ATOM 781 CG ASN A 52 -14.685 -3.570 17.911 1.00 1.25 C ATOM 782 OD1 ASN A 52 -14.434 -2.554 18.528 1.00 2.47 O ATOM 783 ND2 ASN A 52 -14.208 -4.712 18.326 1.00 2.03 N ATOM 0 H ASN A 52 -15.879 -2.487 14.360 1.00 0.21 H new ATOM 0 HA ASN A 52 -13.633 -3.878 15.672 1.00 0.23 H new ATOM 0 HB2 ASN A 52 -15.990 -2.552 16.519 1.00 0.27 H new ATOM 0 HB3 ASN A 52 -16.382 -4.244 16.752 1.00 0.27 H new ATOM 0 HD21 ASN A 52 -13.628 -4.748 19.164 1.00 2.03 H new ATOM 0 HD22 ASN A 52 -14.415 -5.568 17.812 1.00 2.03 H new ATOM 790 N TYR A 53 -15.396 -5.483 13.774 1.00 0.17 N ATOM 791 CA TYR A 53 -15.732 -6.845 13.282 1.00 0.17 C ATOM 792 C TYR A 53 -14.539 -7.415 12.533 1.00 0.16 C ATOM 793 O TYR A 53 -14.632 -8.434 11.879 1.00 0.20 O ATOM 794 CB TYR A 53 -16.930 -6.755 12.334 1.00 0.19 C ATOM 795 CG TYR A 53 -18.179 -7.221 13.073 1.00 0.18 C ATOM 796 CD1 TYR A 53 -18.645 -6.534 14.174 1.00 0.22 C ATOM 797 CD2 TYR A 53 -18.855 -8.340 12.647 1.00 0.19 C ATOM 798 CE1 TYR A 53 -19.775 -6.963 14.835 1.00 0.24 C ATOM 799 CE2 TYR A 53 -19.980 -8.768 13.304 1.00 0.21 C ATOM 800 CZ TYR A 53 -20.453 -8.086 14.406 1.00 0.23 C ATOM 801 OH TYR A 53 -21.585 -8.518 15.067 1.00 0.28 O ATOM 0 H TYR A 53 -15.481 -4.733 13.088 1.00 0.17 H new ATOM 0 HA TYR A 53 -15.978 -7.492 14.124 1.00 0.17 H new ATOM 0 HB2 TYR A 53 -17.059 -5.730 11.985 1.00 0.19 H new ATOM 0 HB3 TYR A 53 -16.761 -7.373 11.452 1.00 0.19 H new ATOM 0 HD1 TYR A 53 -18.121 -5.655 14.520 1.00 0.22 H new ATOM 0 HD2 TYR A 53 -18.497 -8.887 11.787 1.00 0.19 H new ATOM 0 HE1 TYR A 53 -20.133 -6.417 15.695 1.00 0.24 H new ATOM 0 HE2 TYR A 53 -20.501 -9.648 12.955 1.00 0.21 H new ATOM 0 HH TYR A 53 -21.933 -9.322 14.628 1.00 0.28 H new ATOM 811 N VAL A 54 -13.436 -6.725 12.647 1.00 0.15 N ATOM 812 CA VAL A 54 -12.198 -7.179 11.962 1.00 0.14 C ATOM 813 C VAL A 54 -10.995 -7.032 12.884 1.00 0.16 C ATOM 814 O VAL A 54 -11.109 -6.526 13.983 1.00 0.18 O ATOM 815 CB VAL A 54 -11.943 -6.297 10.749 1.00 0.13 C ATOM 816 CG1 VAL A 54 -12.957 -6.619 9.646 1.00 0.15 C ATOM 817 CG2 VAL A 54 -12.050 -4.824 11.148 1.00 0.13 C ATOM 0 H VAL A 54 -13.342 -5.865 13.187 1.00 0.15 H new ATOM 0 HA VAL A 54 -12.330 -8.222 11.676 1.00 0.14 H new ATOM 0 HB VAL A 54 -10.939 -6.490 10.371 1.00 0.13 H new ATOM 0 HG11 VAL A 54 -12.768 -5.983 8.781 1.00 0.15 H new ATOM 0 HG12 VAL A 54 -12.859 -7.665 9.356 1.00 0.15 H new ATOM 0 HG13 VAL A 54 -13.966 -6.438 10.015 1.00 0.15 H new ATOM 0 HG21 VAL A 54 -11.867 -4.197 10.276 1.00 0.13 H new ATOM 0 HG22 VAL A 54 -13.049 -4.624 11.536 1.00 0.13 H new ATOM 0 HG23 VAL A 54 -11.311 -4.601 11.917 1.00 0.13 H new ATOM 827 N THR A 55 -9.865 -7.475 12.421 1.00 0.18 N ATOM 828 CA THR A 55 -8.647 -7.364 13.252 1.00 0.23 C ATOM 829 C THR A 55 -7.412 -7.325 12.337 1.00 0.26 C ATOM 830 O THR A 55 -7.416 -7.937 11.289 1.00 0.28 O ATOM 831 CB THR A 55 -8.594 -8.604 14.131 1.00 0.23 C ATOM 832 OG1 THR A 55 -7.220 -8.838 14.387 1.00 0.25 O ATOM 833 CG2 THR A 55 -9.062 -9.813 13.328 1.00 0.23 C ATOM 0 H THR A 55 -9.735 -7.907 11.506 1.00 0.18 H new ATOM 0 HA THR A 55 -8.662 -6.458 13.858 1.00 0.23 H new ATOM 0 HB THR A 55 -9.202 -8.466 15.025 1.00 0.23 H new ATOM 0 HG1 THR A 55 -7.123 -9.631 14.955 1.00 0.25 H new ATOM 0 HG21 THR A 55 -9.025 -10.703 13.956 1.00 0.23 H new ATOM 0 HG22 THR A 55 -10.085 -9.651 12.989 1.00 0.23 H new ATOM 0 HG23 THR A 55 -8.411 -9.951 12.465 1.00 0.23 H new ATOM 841 N PRO A 56 -6.369 -6.622 12.732 1.00 0.53 N ATOM 842 CA PRO A 56 -5.156 -6.540 11.903 1.00 0.66 C ATOM 843 C PRO A 56 -4.548 -7.917 11.636 1.00 0.77 C ATOM 844 O PRO A 56 -4.724 -8.840 12.406 1.00 0.98 O ATOM 845 CB PRO A 56 -4.173 -5.693 12.726 1.00 1.01 C ATOM 846 CG PRO A 56 -4.838 -5.395 14.092 1.00 1.14 C ATOM 847 CD PRO A 56 -6.289 -5.886 14.014 1.00 0.78 C ATOM 0 HA PRO A 56 -5.381 -6.112 10.926 1.00 0.66 H new ATOM 0 HB2 PRO A 56 -3.233 -6.227 12.867 1.00 1.01 H new ATOM 0 HB3 PRO A 56 -3.938 -4.765 12.204 1.00 1.01 H new ATOM 0 HG2 PRO A 56 -4.305 -5.901 14.897 1.00 1.14 H new ATOM 0 HG3 PRO A 56 -4.805 -4.327 14.310 1.00 1.14 H new ATOM 0 HD2 PRO A 56 -6.534 -6.532 14.857 1.00 0.78 H new ATOM 0 HD3 PRO A 56 -6.991 -5.052 14.036 1.00 0.78 H new ATOM 855 N VAL A 57 -3.839 -8.020 10.543 1.00 0.74 N ATOM 856 CA VAL A 57 -3.205 -9.319 10.193 1.00 0.95 C ATOM 857 C VAL A 57 -1.768 -9.378 10.703 1.00 1.36 C ATOM 858 O VAL A 57 -1.338 -10.376 11.247 1.00 2.32 O ATOM 859 CB VAL A 57 -3.179 -9.443 8.664 1.00 0.91 C ATOM 860 CG1 VAL A 57 -3.163 -10.924 8.275 1.00 1.50 C ATOM 861 CG2 VAL A 57 -4.427 -8.777 8.080 1.00 0.92 C ATOM 0 H VAL A 57 -3.673 -7.262 9.881 1.00 0.74 H new ATOM 0 HA VAL A 57 -3.776 -10.127 10.651 1.00 0.95 H new ATOM 0 HB VAL A 57 -2.287 -8.954 8.272 1.00 0.91 H new ATOM 0 HG11 VAL A 57 -3.145 -11.015 7.189 1.00 1.50 H new ATOM 0 HG12 VAL A 57 -2.277 -11.401 8.694 1.00 1.50 H new ATOM 0 HG13 VAL A 57 -4.056 -11.412 8.665 1.00 1.50 H new ATOM 0 HG21 VAL A 57 -4.411 -8.864 6.994 1.00 0.92 H new ATOM 0 HG22 VAL A 57 -5.318 -9.269 8.470 1.00 0.92 H new ATOM 0 HG23 VAL A 57 -4.442 -7.724 8.360 1.00 0.92 H new ATOM 871 N ASN A 58 -1.050 -8.306 10.513 1.00 1.81 N ATOM 872 CA ASN A 58 0.361 -8.281 10.979 1.00 2.20 C ATOM 873 C ASN A 58 0.464 -7.683 12.378 1.00 2.54 C ATOM 874 O ASN A 58 -0.522 -7.269 12.955 1.00 3.35 O ATOM 875 CB ASN A 58 1.168 -7.409 10.013 1.00 3.44 C ATOM 876 CG ASN A 58 0.247 -6.347 9.409 1.00 4.17 C ATOM 877 OD1 ASN A 58 -0.624 -5.754 10.179 1.00 5.27 O flip ATOM 878 ND2 ASN A 58 0.309 -6.050 8.233 1.00 4.65 N flip ATOM 0 H ASN A 58 -1.377 -7.453 10.059 1.00 1.81 H new ATOM 0 HA ASN A 58 0.744 -9.301 11.008 1.00 2.20 H new ATOM 0 HB2 ASN A 58 1.996 -6.934 10.538 1.00 3.44 H new ATOM 0 HB3 ASN A 58 1.601 -8.024 9.224 1.00 3.44 H new ATOM 0 HD21 ASN A 58 0.988 -6.510 7.626 1.00 4.65 H new ATOM 0 HD22 ASN A 58 -0.317 -5.341 7.852 1.00 4.65 H new ATOM 885 N ARG A 59 1.661 -7.646 12.893 1.00 2.99 N ATOM 886 CA ARG A 59 1.855 -7.081 14.251 1.00 4.17 C ATOM 887 C ARG A 59 3.306 -6.650 14.450 1.00 5.41 C ATOM 888 O ARG A 59 3.491 -5.688 15.178 1.00 6.01 O ATOM 889 CB ARG A 59 1.516 -8.169 15.277 1.00 4.62 C ATOM 890 CG ARG A 59 1.682 -7.598 16.688 1.00 5.40 C ATOM 891 CD ARG A 59 2.875 -8.274 17.371 1.00 6.10 C ATOM 892 NE ARG A 59 4.050 -8.245 16.451 1.00 6.21 N ATOM 893 CZ ARG A 59 5.161 -7.679 16.840 1.00 6.91 C ATOM 894 NH1 ARG A 59 5.513 -7.775 18.092 1.00 7.41 N ATOM 895 NH2 ARG A 59 5.887 -7.041 15.961 1.00 7.42 N ATOM 896 OXT ARG A 59 4.149 -7.308 13.862 1.00 6.13 O ATOM 0 H ARG A 59 2.507 -7.981 12.433 1.00 2.99 H new ATOM 0 HA ARG A 59 1.210 -6.211 14.376 1.00 4.17 H new ATOM 0 HB2 ARG A 59 0.494 -8.518 15.131 1.00 4.62 H new ATOM 0 HB3 ARG A 59 2.170 -9.031 15.141 1.00 4.62 H new ATOM 0 HG2 ARG A 59 1.838 -6.520 16.640 1.00 5.40 H new ATOM 0 HG3 ARG A 59 0.774 -7.763 17.269 1.00 5.40 H new ATOM 0 HD2 ARG A 59 3.115 -7.761 18.302 1.00 6.10 H new ATOM 0 HD3 ARG A 59 2.626 -9.303 17.629 1.00 6.10 H new ATOM 0 HE ARG A 59 3.986 -8.665 15.524 1.00 6.21 H new ATOM 0 HH11 ARG A 59 4.924 -8.286 18.750 1.00 7.41 H new ATOM 0 HH12 ARG A 59 6.377 -7.339 18.414 1.00 7.41 H new ATOM 0 HH21 ARG A 59 5.583 -6.991 14.989 1.00 7.42 H new ATOM 0 HH22 ARG A 59 6.758 -6.593 16.247 1.00 7.42 H new TER 910 ARG A 59 END