USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 421 hydrogens (0 hets) HEADER PHOSPHOTRANSFERASE 07-MAR-94 1SRL TITLE 1H AND 15N ASSIGNMENTS AND SECONDARY STRUCTURE OF THE SRC TITLE 2 SH3 DOMAIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: SRC TYROSINE KINASE SH3 DOMAIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; SOURCE 3 ORGANISM_COMMON: CHICKEN; SOURCE 4 ORGANISM_TAXID: 9031 KEYWDS PHOSPHOTRANSFERASE EXPDTA SOLUTION NMR AUTHOR H.YU,M.K.ROSEN,T.B.SHIN,C.SEIDEL-DUGAN,J.S.BRUGGE, AUTHOR 2 S.L.SCHREIBER REVDAT 2 24-FEB-09 1SRL 1 VERSN REVDAT 1 31-MAY-94 1SRL 0 JRNL AUTH H.YU,M.K.ROSEN,S.L.SCHREIBER JRNL TITL 1H AND 15N ASSIGNMENTS AND SECONDARY STRUCTURE OF JRNL TITL 2 THE SRC SH3 DOMAIN. JRNL REF FEBS LETT. V. 324 87 1993 JRNL REFN ISSN 0014-5793 JRNL PMID 8504863 JRNL DOI 10.1016/0014-5793(93)81538-B REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.YU,M.K.ROSEN,T.B.SHIN,C.SEIDEL-DUGAN,J.BRUGGE, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL SOLUTION STRUCTURE OF THE SH3 DOMAIN OF SRC AND REMARK 1 TITL 2 IDENTIFICATION OF ITS LIGAND-BINDING SITE REMARK 1 REF SCIENCE V. 258 1665 1992 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1SRL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 GLY A 1 REMARK 465 ALA A 2 REMARK 465 LEU A 3 REMARK 465 ALA A 4 REMARK 465 GLY A 5 REMARK 465 GLY A 6 REMARK 465 VAL A 7 REMARK 465 THR A 8 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 TRP A 42 CG TRP A 42 CD2 -0.102 REMARK 500 HIS A 46 CG HIS A 46 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 42 CG - CD1 - NE1 ANGL. DEV. = -6.5 DEGREES REMARK 500 TRP A 42 CD1 - NE1 - CE2 ANGL. DEV. = 6.2 DEGREES REMARK 500 TRP A 42 NE1 - CE2 - CZ2 ANGL. DEV. = 9.1 DEGREES REMARK 500 TRP A 42 NE1 - CE2 - CD2 ANGL. DEV. = -6.6 DEGREES REMARK 500 TRP A 43 CG - CD1 - NE1 ANGL. DEV. = -6.7 DEGREES REMARK 500 TRP A 43 CD1 - NE1 - CE2 ANGL. DEV. = 6.3 DEGREES REMARK 500 TRP A 43 NE1 - CE2 - CZ2 ANGL. DEV. = 8.6 DEGREES REMARK 500 TRP A 43 NE1 - CE2 - CD2 ANGL. DEV. = -6.3 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 PHE A 10 -168.98 -105.64 REMARK 500 ASP A 15 64.52 -110.11 REMARK 500 TYR A 16 112.51 -31.20 REMARK 500 SER A 18 167.75 -43.64 REMARK 500 ILE A 34 155.99 -47.00 REMARK 500 ASN A 37 94.75 61.25 REMARK 500 GLU A 39 -167.82 -60.72 REMARK 500 ASP A 41 -102.59 -159.54 REMARK 500 THR A 49 -73.42 -72.41 REMARK 500 PRO A 63 86.43 -62.70 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 19 0.29 SIDE_CHAIN REMARK 500 ARG A 31 0.17 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SRM RELATED DB: PDB DBREF 1SRL A 1 64 UNP P00523 SRC_CHICK 76 139 SEQRES 1 A 64 GLY ALA LEU ALA GLY GLY VAL THR THR PHE VAL ALA LEU SEQRES 2 A 64 TYR ASP TYR GLU SER ARG THR GLU THR ASP LEU SER PHE SEQRES 3 A 64 LYS LYS GLY GLU ARG LEU GLN ILE VAL ASN ASN THR GLU SEQRES 4 A 64 GLY ASP TRP TRP LEU ALA HIS SER LEU THR THR GLY GLN SEQRES 5 A 64 THR GLY TYR ILE PRO SER ASN TYR VAL ALA PRO SER HELIX 1 H1 PRO A 57 VAL A 61 5RIGHT-HANDED 3/10 HELIX 5 SHEET 1 S1 5 GLN A 52 PRO A 57 0 SHEET 2 S1 5 TRP A 42 SER A 47 -1 N ALA A 45 O GLY A 54 SHEET 3 S1 5 ARG A 31 VAL A 35 -1 N GLN A 33 O HIS A 46 SHEET 4 S1 5 PHE A 10 LEU A 13 -1 N PHE A 10 O LEU A 32 SHEET 5 S1 5 VAL A 61 PRO A 63 -1 N ALA A 62 O VAL A 11 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 58 SER OG : rot 180:sc= -0.0526 USER MOD Set 1.2: A 59 ASN : amide:sc= -0.0744 K(o=-0.13,f=-1.3) USER MOD Set 2.1: A 18 SER OG : rot 176:sc= 1.21 USER MOD Set 2.2: A 25 SER OG : rot 180:sc= -2.28! USER MOD Set 3.1: A 20 THR OG1 : rot 180:sc= 0.0337 USER MOD Set 3.2: A 22 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 9 THR OG1 : rot 28:sc= 0.499 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 150:sc= -1.89! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.181 K(o=-0.18,f=-2!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 37 ASN : amide:sc= -2.97! C(o=-3!,f=-6!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -6.96! C(o=-9.5!,f=-7!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -69:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 9 15.939 14.600 -4.238 1.00 1.28 N ATOM 2 CA THR A 9 15.308 14.180 -2.955 1.00 0.92 C ATOM 3 C THR A 9 14.155 13.216 -3.246 1.00 0.79 C ATOM 4 O THR A 9 13.014 13.617 -3.370 1.00 0.88 O ATOM 5 CB THR A 9 14.773 15.412 -2.222 1.00 1.45 C ATOM 6 OG1 THR A 9 15.706 16.477 -2.347 1.00 1.67 O ATOM 7 CG2 THR A 9 14.570 15.081 -0.743 1.00 1.99 C ATOM 0 HA THR A 9 16.049 13.681 -2.331 1.00 0.92 H new ATOM 0 HB THR A 9 13.820 15.709 -2.659 1.00 1.45 H new ATOM 0 HG1 THR A 9 16.215 16.370 -3.177 1.00 1.67 H new ATOM 0 HG21 THR A 9 14.189 15.960 -0.222 1.00 1.99 H new ATOM 0 HG22 THR A 9 13.855 14.264 -0.648 1.00 1.99 H new ATOM 0 HG23 THR A 9 15.522 14.783 -0.303 1.00 1.99 H new ATOM 14 N PHE A 10 14.443 11.949 -3.356 1.00 0.65 N ATOM 15 CA PHE A 10 13.365 10.960 -3.638 1.00 0.57 C ATOM 16 C PHE A 10 13.054 10.170 -2.365 1.00 0.63 C ATOM 17 O PHE A 10 13.498 10.511 -1.287 1.00 0.81 O ATOM 18 CB PHE A 10 13.829 9.998 -4.734 1.00 0.52 C ATOM 19 CG PHE A 10 13.558 10.616 -6.108 1.00 0.55 C ATOM 20 CD1 PHE A 10 14.021 11.884 -6.411 1.00 0.76 C ATOM 21 CD2 PHE A 10 12.850 9.913 -7.067 1.00 0.67 C ATOM 22 CE1 PHE A 10 13.779 12.439 -7.651 1.00 0.90 C ATOM 23 CE2 PHE A 10 12.609 10.469 -8.306 1.00 0.75 C ATOM 24 CZ PHE A 10 13.073 11.731 -8.598 1.00 0.80 C ATOM 0 H PHE A 10 15.379 11.555 -3.263 1.00 0.65 H new ATOM 0 HA PHE A 10 12.469 11.484 -3.970 1.00 0.57 H new ATOM 0 HB2 PHE A 10 14.893 9.789 -4.622 1.00 0.52 H new ATOM 0 HB3 PHE A 10 13.305 9.046 -4.642 1.00 0.52 H new ATOM 0 HD1 PHE A 10 14.576 12.443 -5.672 1.00 0.76 H new ATOM 0 HD2 PHE A 10 12.484 8.922 -6.844 1.00 0.67 H new ATOM 0 HE1 PHE A 10 14.144 13.430 -7.879 1.00 0.90 H new ATOM 0 HE2 PHE A 10 12.055 9.913 -9.048 1.00 0.75 H new ATOM 0 HZ PHE A 10 12.884 12.166 -9.568 1.00 0.80 H new ATOM 34 N VAL A 11 12.294 9.116 -2.481 1.00 0.58 N ATOM 35 CA VAL A 11 11.955 8.304 -1.278 1.00 0.68 C ATOM 36 C VAL A 11 11.917 6.823 -1.662 1.00 0.56 C ATOM 37 O VAL A 11 11.499 6.464 -2.744 1.00 0.71 O ATOM 38 CB VAL A 11 10.586 8.731 -0.745 1.00 0.84 C ATOM 39 CG1 VAL A 11 10.357 8.107 0.633 1.00 1.00 C ATOM 40 CG2 VAL A 11 10.539 10.256 -0.628 1.00 1.03 C ATOM 0 H VAL A 11 11.893 8.782 -3.357 1.00 0.58 H new ATOM 0 HA VAL A 11 12.708 8.460 -0.506 1.00 0.68 H new ATOM 0 HB VAL A 11 9.808 8.394 -1.430 1.00 0.84 H new ATOM 0 HG11 VAL A 11 9.382 8.411 1.013 1.00 1.00 H new ATOM 0 HG12 VAL A 11 10.392 7.021 0.551 1.00 1.00 H new ATOM 0 HG13 VAL A 11 11.134 8.444 1.319 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.564 10.562 -0.248 1.00 1.03 H new ATOM 0 HG22 VAL A 11 11.317 10.593 0.057 1.00 1.03 H new ATOM 0 HG23 VAL A 11 10.702 10.701 -1.609 1.00 1.03 H new ATOM 50 N ALA A 12 12.349 5.960 -0.784 1.00 0.58 N ATOM 51 CA ALA A 12 12.337 4.503 -1.101 1.00 0.54 C ATOM 52 C ALA A 12 10.960 3.914 -0.778 1.00 0.54 C ATOM 53 O ALA A 12 10.714 3.442 0.312 1.00 0.71 O ATOM 54 CB ALA A 12 13.406 3.796 -0.265 1.00 0.67 C ATOM 0 H ALA A 12 12.710 6.200 0.139 1.00 0.58 H new ATOM 0 HA ALA A 12 12.547 4.360 -2.161 1.00 0.54 H new ATOM 0 HB1 ALA A 12 13.401 2.730 -0.494 1.00 0.67 H new ATOM 0 HB2 ALA A 12 14.386 4.213 -0.499 1.00 0.67 H new ATOM 0 HB3 ALA A 12 13.194 3.941 0.794 1.00 0.67 H new ATOM 60 N LEU A 13 10.061 3.941 -1.722 1.00 0.47 N ATOM 61 CA LEU A 13 8.698 3.386 -1.481 1.00 0.54 C ATOM 62 C LEU A 13 8.788 2.074 -0.699 1.00 0.61 C ATOM 63 O LEU A 13 8.154 1.906 0.324 1.00 0.70 O ATOM 64 CB LEU A 13 8.018 3.110 -2.822 1.00 0.62 C ATOM 65 CG LEU A 13 7.244 4.345 -3.277 1.00 0.69 C ATOM 66 CD1 LEU A 13 6.476 4.010 -4.557 1.00 0.92 C ATOM 67 CD2 LEU A 13 6.259 4.763 -2.184 1.00 0.87 C ATOM 0 H LEU A 13 10.212 4.325 -2.655 1.00 0.47 H new ATOM 0 HA LEU A 13 8.123 4.112 -0.906 1.00 0.54 H new ATOM 0 HB2 LEU A 13 8.765 2.842 -3.570 1.00 0.62 H new ATOM 0 HB3 LEU A 13 7.342 2.260 -2.728 1.00 0.62 H new ATOM 0 HG LEU A 13 7.938 5.164 -3.468 1.00 0.69 H new ATOM 0 HD11 LEU A 13 5.921 4.887 -4.888 1.00 0.92 H new ATOM 0 HD12 LEU A 13 7.178 3.710 -5.335 1.00 0.92 H new ATOM 0 HD13 LEU A 13 5.781 3.193 -4.361 1.00 0.92 H new ATOM 0 HD21 LEU A 13 5.707 5.645 -2.510 1.00 0.87 H new ATOM 0 HD22 LEU A 13 5.561 3.948 -1.992 1.00 0.87 H new ATOM 0 HD23 LEU A 13 6.806 4.995 -1.270 1.00 0.87 H new ATOM 79 N TYR A 14 9.570 1.140 -1.170 1.00 0.64 N ATOM 80 CA TYR A 14 9.689 -0.159 -0.446 1.00 0.76 C ATOM 81 C TYR A 14 11.148 -0.439 -0.086 1.00 0.70 C ATOM 82 O TYR A 14 12.009 0.407 -0.224 1.00 0.69 O ATOM 83 CB TYR A 14 9.169 -1.276 -1.348 1.00 0.86 C ATOM 84 CG TYR A 14 7.716 -0.983 -1.719 1.00 0.89 C ATOM 85 CD1 TYR A 14 7.421 -0.164 -2.788 1.00 0.83 C ATOM 86 CD2 TYR A 14 6.682 -1.527 -0.986 1.00 1.09 C ATOM 87 CE1 TYR A 14 6.110 0.108 -3.121 1.00 0.90 C ATOM 88 CE2 TYR A 14 5.371 -1.255 -1.318 1.00 1.16 C ATOM 89 CZ TYR A 14 5.074 -0.436 -2.388 1.00 1.04 C ATOM 90 OH TYR A 14 3.763 -0.161 -2.718 1.00 1.14 O ATOM 0 H TYR A 14 10.129 1.219 -2.020 1.00 0.64 H new ATOM 0 HA TYR A 14 9.105 -0.111 0.473 1.00 0.76 H new ATOM 0 HB2 TYR A 14 9.780 -1.348 -2.248 1.00 0.86 H new ATOM 0 HB3 TYR A 14 9.240 -2.236 -0.837 1.00 0.86 H new ATOM 0 HD1 TYR A 14 8.222 0.268 -3.369 1.00 0.83 H new ATOM 0 HD2 TYR A 14 6.900 -2.170 -0.146 1.00 1.09 H new ATOM 0 HE1 TYR A 14 5.893 0.751 -3.961 1.00 0.90 H new ATOM 0 HE2 TYR A 14 4.570 -1.687 -0.736 1.00 1.16 H new ATOM 0 HH TYR A 14 3.165 -0.628 -2.098 1.00 1.14 H new ATOM 100 N ASP A 15 11.427 -1.628 0.378 1.00 0.80 N ATOM 101 CA ASP A 15 12.826 -1.976 0.751 1.00 0.80 C ATOM 102 C ASP A 15 13.393 -2.989 -0.246 1.00 0.70 C ATOM 103 O ASP A 15 13.678 -4.117 0.102 1.00 0.76 O ATOM 104 CB ASP A 15 12.845 -2.579 2.157 1.00 1.00 C ATOM 105 CG ASP A 15 11.735 -3.624 2.280 1.00 1.65 C ATOM 106 OD1 ASP A 15 10.639 -3.252 2.663 1.00 2.32 O ATOM 107 OD2 ASP A 15 12.001 -4.779 1.990 1.00 2.30 O ATOM 0 H ASP A 15 10.744 -2.373 0.514 1.00 0.80 H new ATOM 0 HA ASP A 15 13.437 -1.073 0.732 1.00 0.80 H new ATOM 0 HB2 ASP A 15 13.814 -3.038 2.354 1.00 1.00 H new ATOM 0 HB3 ASP A 15 12.705 -1.796 2.902 1.00 1.00 H new ATOM 112 N TYR A 16 13.534 -2.586 -1.483 1.00 0.60 N ATOM 113 CA TYR A 16 14.082 -3.493 -2.542 1.00 0.60 C ATOM 114 C TYR A 16 15.085 -4.477 -1.929 1.00 0.59 C ATOM 115 O TYR A 16 16.150 -4.098 -1.484 1.00 0.61 O ATOM 116 CB TYR A 16 14.787 -2.640 -3.603 1.00 0.65 C ATOM 117 CG TYR A 16 15.691 -3.518 -4.476 1.00 0.68 C ATOM 118 CD1 TYR A 16 15.225 -4.705 -5.002 1.00 1.16 C ATOM 119 CD2 TYR A 16 16.985 -3.125 -4.756 1.00 0.99 C ATOM 120 CE1 TYR A 16 16.039 -5.487 -5.796 1.00 1.25 C ATOM 121 CE2 TYR A 16 17.800 -3.906 -5.550 1.00 1.04 C ATOM 122 CZ TYR A 16 17.332 -5.093 -6.077 1.00 0.90 C ATOM 123 OH TYR A 16 18.144 -5.874 -6.876 1.00 1.05 O ATOM 0 H TYR A 16 13.289 -1.652 -1.811 1.00 0.60 H new ATOM 0 HA TYR A 16 13.267 -4.059 -2.993 1.00 0.60 H new ATOM 0 HB2 TYR A 16 14.047 -2.136 -4.225 1.00 0.65 H new ATOM 0 HB3 TYR A 16 15.380 -1.863 -3.120 1.00 0.65 H new ATOM 0 HD1 TYR A 16 14.215 -5.025 -4.791 1.00 1.16 H new ATOM 0 HD2 TYR A 16 17.363 -2.198 -4.350 1.00 0.99 H new ATOM 0 HE1 TYR A 16 15.662 -6.414 -6.201 1.00 1.25 H new ATOM 0 HE2 TYR A 16 18.810 -3.587 -5.760 1.00 1.04 H new ATOM 0 HH TYR A 16 18.778 -5.302 -7.356 1.00 1.05 H new ATOM 133 N GLU A 17 14.751 -5.738 -1.904 1.00 0.75 N ATOM 134 CA GLU A 17 15.681 -6.745 -1.322 1.00 0.84 C ATOM 135 C GLU A 17 16.578 -7.319 -2.422 1.00 0.91 C ATOM 136 O GLU A 17 16.520 -8.492 -2.733 1.00 1.18 O ATOM 137 CB GLU A 17 14.871 -7.875 -0.684 1.00 1.02 C ATOM 138 CG GLU A 17 15.820 -8.876 -0.024 1.00 1.71 C ATOM 139 CD GLU A 17 15.005 -9.955 0.691 1.00 2.43 C ATOM 140 OE1 GLU A 17 14.178 -10.574 0.041 1.00 2.96 O ATOM 141 OE2 GLU A 17 15.220 -10.145 1.877 1.00 3.03 O ATOM 0 H GLU A 17 13.873 -6.114 -2.262 1.00 0.75 H new ATOM 0 HA GLU A 17 16.302 -6.267 -0.565 1.00 0.84 H new ATOM 0 HB2 GLU A 17 14.182 -7.469 0.057 1.00 1.02 H new ATOM 0 HB3 GLU A 17 14.267 -8.376 -1.441 1.00 1.02 H new ATOM 0 HG2 GLU A 17 16.466 -9.331 -0.775 1.00 1.71 H new ATOM 0 HG3 GLU A 17 16.469 -8.364 0.687 1.00 1.71 H new ATOM 148 N SER A 18 17.402 -6.500 -3.017 1.00 1.09 N ATOM 149 CA SER A 18 18.302 -6.999 -4.096 1.00 1.29 C ATOM 150 C SER A 18 18.911 -8.338 -3.674 1.00 1.05 C ATOM 151 O SER A 18 18.827 -8.736 -2.529 1.00 1.06 O ATOM 152 CB SER A 18 19.422 -5.983 -4.335 1.00 1.82 C ATOM 153 OG SER A 18 20.598 -6.405 -3.660 1.00 2.44 O ATOM 0 H SER A 18 17.491 -5.507 -2.803 1.00 1.09 H new ATOM 0 HA SER A 18 17.730 -7.133 -5.014 1.00 1.29 H new ATOM 0 HB2 SER A 18 19.618 -5.887 -5.403 1.00 1.82 H new ATOM 0 HB3 SER A 18 19.118 -5.000 -3.977 1.00 1.82 H new ATOM 0 HG SER A 18 21.332 -5.790 -3.866 1.00 2.44 H new ATOM 159 N ARG A 19 19.527 -9.036 -4.588 1.00 1.21 N ATOM 160 CA ARG A 19 20.140 -10.348 -4.237 1.00 1.43 C ATOM 161 C ARG A 19 21.629 -10.334 -4.596 1.00 1.52 C ATOM 162 O ARG A 19 22.424 -11.037 -4.005 1.00 1.99 O ATOM 163 CB ARG A 19 19.436 -11.462 -5.014 1.00 1.85 C ATOM 164 CG ARG A 19 17.924 -11.340 -4.819 1.00 2.20 C ATOM 165 CD ARG A 19 17.212 -12.382 -5.684 1.00 2.91 C ATOM 166 NE ARG A 19 16.930 -13.596 -4.868 1.00 3.67 N ATOM 167 CZ ARG A 19 15.712 -13.848 -4.471 1.00 4.35 C ATOM 168 NH1 ARG A 19 15.120 -13.041 -3.634 1.00 4.79 N ATOM 169 NH2 ARG A 19 15.088 -14.906 -4.911 1.00 5.01 N ATOM 0 H ARG A 19 19.632 -8.755 -5.563 1.00 1.21 H new ATOM 0 HA ARG A 19 20.030 -10.525 -3.167 1.00 1.43 H new ATOM 0 HB2 ARG A 19 19.684 -11.394 -6.073 1.00 1.85 H new ATOM 0 HB3 ARG A 19 19.781 -12.436 -4.668 1.00 1.85 H new ATOM 0 HG2 ARG A 19 17.669 -11.487 -3.770 1.00 2.20 H new ATOM 0 HG3 ARG A 19 17.591 -10.338 -5.090 1.00 2.20 H new ATOM 0 HD2 ARG A 19 16.282 -11.970 -6.076 1.00 2.91 H new ATOM 0 HD3 ARG A 19 17.832 -12.643 -6.542 1.00 2.91 H new ATOM 0 HE ARG A 19 17.689 -14.231 -4.619 1.00 3.67 H new ATOM 0 HH11 ARG A 19 15.609 -12.214 -3.291 1.00 4.79 H new ATOM 0 HH12 ARG A 19 14.168 -13.237 -3.323 1.00 4.79 H new ATOM 0 HH21 ARG A 19 15.552 -15.536 -5.565 1.00 5.01 H new ATOM 0 HH22 ARG A 19 14.136 -15.103 -4.601 1.00 5.01 H new ATOM 183 N THR A 20 22.013 -9.541 -5.560 1.00 1.31 N ATOM 184 CA THR A 20 23.450 -9.487 -5.951 1.00 1.47 C ATOM 185 C THR A 20 24.098 -8.241 -5.344 1.00 1.34 C ATOM 186 O THR A 20 23.430 -7.285 -5.005 1.00 1.21 O ATOM 187 CB THR A 20 23.562 -9.429 -7.476 1.00 1.63 C ATOM 188 OG1 THR A 20 22.457 -8.708 -8.004 1.00 2.47 O ATOM 189 CG2 THR A 20 23.565 -10.849 -8.044 1.00 1.91 C ATOM 0 H THR A 20 21.394 -8.929 -6.093 1.00 1.31 H new ATOM 0 HA THR A 20 23.960 -10.377 -5.583 1.00 1.47 H new ATOM 0 HB THR A 20 24.489 -8.928 -7.753 1.00 1.63 H new ATOM 0 HG1 THR A 20 22.529 -8.669 -8.981 1.00 2.47 H new ATOM 0 HG21 THR A 20 23.645 -10.806 -9.130 1.00 1.91 H new ATOM 0 HG22 THR A 20 24.413 -11.401 -7.639 1.00 1.91 H new ATOM 0 HG23 THR A 20 22.639 -11.353 -7.768 1.00 1.91 H new ATOM 197 N GLU A 21 25.396 -8.244 -5.203 1.00 1.53 N ATOM 198 CA GLU A 21 26.087 -7.065 -4.619 1.00 1.66 C ATOM 199 C GLU A 21 26.014 -5.891 -5.599 1.00 1.51 C ATOM 200 O GLU A 21 26.081 -4.742 -5.211 1.00 1.81 O ATOM 201 CB GLU A 21 27.549 -7.424 -4.357 1.00 2.02 C ATOM 202 CG GLU A 21 28.195 -7.920 -5.652 1.00 2.86 C ATOM 203 CD GLU A 21 29.200 -9.027 -5.329 1.00 3.26 C ATOM 204 OE1 GLU A 21 30.286 -8.701 -4.878 1.00 3.57 O ATOM 205 OE2 GLU A 21 28.867 -10.182 -5.537 1.00 3.70 O ATOM 0 H GLU A 21 26.007 -9.016 -5.469 1.00 1.53 H new ATOM 0 HA GLU A 21 25.605 -6.781 -3.684 1.00 1.66 H new ATOM 0 HB2 GLU A 21 28.086 -6.553 -3.981 1.00 2.02 H new ATOM 0 HB3 GLU A 21 27.613 -8.194 -3.588 1.00 2.02 H new ATOM 0 HG2 GLU A 21 27.430 -8.295 -6.332 1.00 2.86 H new ATOM 0 HG3 GLU A 21 28.696 -7.096 -6.160 1.00 2.86 H new ATOM 212 N THR A 22 25.876 -6.171 -6.865 1.00 1.29 N ATOM 213 CA THR A 22 25.799 -5.071 -7.867 1.00 1.33 C ATOM 214 C THR A 22 24.847 -3.985 -7.362 1.00 1.19 C ATOM 215 O THR A 22 25.196 -2.822 -7.294 1.00 1.94 O ATOM 216 CB THR A 22 25.279 -5.626 -9.196 1.00 1.44 C ATOM 217 OG1 THR A 22 25.474 -7.032 -9.229 1.00 1.77 O ATOM 218 CG2 THR A 22 26.037 -4.976 -10.354 1.00 2.18 C ATOM 0 H THR A 22 25.813 -7.114 -7.249 1.00 1.29 H new ATOM 0 HA THR A 22 26.791 -4.645 -8.014 1.00 1.33 H new ATOM 0 HB THR A 22 24.216 -5.404 -9.291 1.00 1.44 H new ATOM 0 HG1 THR A 22 25.140 -7.389 -10.078 1.00 1.77 H new ATOM 0 HG21 THR A 22 25.666 -5.372 -11.299 1.00 2.18 H new ATOM 0 HG22 THR A 22 25.885 -3.897 -10.328 1.00 2.18 H new ATOM 0 HG23 THR A 22 27.101 -5.195 -10.261 1.00 2.18 H new ATOM 226 N ASP A 23 23.648 -4.354 -7.006 1.00 0.78 N ATOM 227 CA ASP A 23 22.674 -3.343 -6.505 1.00 0.62 C ATOM 228 C ASP A 23 22.536 -3.473 -4.988 1.00 0.66 C ATOM 229 O ASP A 23 22.416 -4.558 -4.456 1.00 0.72 O ATOM 230 CB ASP A 23 21.312 -3.582 -7.160 1.00 0.66 C ATOM 231 CG ASP A 23 21.515 -4.050 -8.603 1.00 0.97 C ATOM 232 OD1 ASP A 23 22.135 -3.321 -9.359 1.00 1.81 O ATOM 233 OD2 ASP A 23 21.046 -5.129 -8.927 1.00 1.29 O ATOM 0 H ASP A 23 23.300 -5.312 -7.040 1.00 0.78 H new ATOM 0 HA ASP A 23 23.030 -2.343 -6.753 1.00 0.62 H new ATOM 0 HB2 ASP A 23 20.753 -4.331 -6.599 1.00 0.66 H new ATOM 0 HB3 ASP A 23 20.723 -2.665 -7.143 1.00 0.66 H new ATOM 238 N LEU A 24 22.553 -2.373 -4.286 1.00 0.77 N ATOM 239 CA LEU A 24 22.423 -2.435 -2.805 1.00 0.84 C ATOM 240 C LEU A 24 20.945 -2.396 -2.442 1.00 0.83 C ATOM 241 O LEU A 24 20.172 -1.655 -3.016 1.00 1.27 O ATOM 242 CB LEU A 24 23.126 -1.240 -2.159 1.00 1.02 C ATOM 243 CG LEU A 24 24.423 -0.941 -2.905 1.00 1.11 C ATOM 244 CD1 LEU A 24 24.975 0.407 -2.438 1.00 1.79 C ATOM 245 CD2 LEU A 24 25.448 -2.037 -2.615 1.00 1.53 C ATOM 0 H LEU A 24 22.651 -1.435 -4.675 1.00 0.77 H new ATOM 0 HA LEU A 24 22.882 -3.355 -2.442 1.00 0.84 H new ATOM 0 HB2 LEU A 24 22.474 -0.367 -2.180 1.00 1.02 H new ATOM 0 HB3 LEU A 24 23.339 -1.454 -1.112 1.00 1.02 H new ATOM 0 HG LEU A 24 24.225 -0.906 -3.976 1.00 1.11 H new ATOM 0 HD11 LEU A 24 25.902 0.624 -2.969 1.00 1.79 H new ATOM 0 HD12 LEU A 24 24.246 1.190 -2.645 1.00 1.79 H new ATOM 0 HD13 LEU A 24 25.171 0.368 -1.366 1.00 1.79 H new ATOM 0 HD21 LEU A 24 26.373 -1.821 -3.149 1.00 1.53 H new ATOM 0 HD22 LEU A 24 25.648 -2.074 -1.544 1.00 1.53 H new ATOM 0 HD23 LEU A 24 25.055 -2.999 -2.945 1.00 1.53 H new ATOM 257 N SER A 25 20.545 -3.186 -1.496 1.00 0.80 N ATOM 258 CA SER A 25 19.119 -3.195 -1.097 1.00 0.81 C ATOM 259 C SER A 25 18.866 -2.093 -0.074 1.00 0.94 C ATOM 260 O SER A 25 19.369 -2.130 1.031 1.00 1.77 O ATOM 261 CB SER A 25 18.780 -4.539 -0.473 1.00 0.78 C ATOM 262 OG SER A 25 19.023 -5.576 -1.412 1.00 1.26 O ATOM 0 H SER A 25 21.146 -3.828 -0.980 1.00 0.80 H new ATOM 0 HA SER A 25 18.497 -3.027 -1.976 1.00 0.81 H new ATOM 0 HB2 SER A 25 19.381 -4.697 0.422 1.00 0.78 H new ATOM 0 HB3 SER A 25 17.735 -4.554 -0.162 1.00 0.78 H new ATOM 0 HG SER A 25 18.805 -6.441 -1.007 1.00 1.26 H new ATOM 268 N PHE A 26 18.090 -1.111 -0.430 1.00 0.71 N ATOM 269 CA PHE A 26 17.813 -0.013 0.538 1.00 0.74 C ATOM 270 C PHE A 26 16.529 -0.310 1.301 1.00 0.75 C ATOM 271 O PHE A 26 16.073 -1.434 1.363 1.00 0.76 O ATOM 272 CB PHE A 26 17.719 1.344 -0.175 1.00 0.71 C ATOM 273 CG PHE A 26 16.514 1.420 -1.123 1.00 0.61 C ATOM 274 CD1 PHE A 26 15.794 0.294 -1.475 1.00 1.54 C ATOM 275 CD2 PHE A 26 16.177 2.633 -1.693 1.00 0.98 C ATOM 276 CE1 PHE A 26 14.762 0.384 -2.395 1.00 1.53 C ATOM 277 CE2 PHE A 26 15.148 2.721 -2.606 1.00 1.07 C ATOM 278 CZ PHE A 26 14.442 1.598 -2.956 1.00 0.73 C ATOM 0 H PHE A 26 17.638 -1.019 -1.340 1.00 0.71 H new ATOM 0 HA PHE A 26 18.641 0.043 1.245 1.00 0.74 H new ATOM 0 HB2 PHE A 26 17.645 2.138 0.568 1.00 0.71 H new ATOM 0 HB3 PHE A 26 18.635 1.520 -0.740 1.00 0.71 H new ATOM 0 HD1 PHE A 26 16.037 -0.660 -1.031 1.00 1.54 H new ATOM 0 HD2 PHE A 26 16.726 3.522 -1.420 1.00 0.98 H new ATOM 0 HE1 PHE A 26 14.208 -0.501 -2.672 1.00 1.53 H new ATOM 0 HE2 PHE A 26 14.897 3.675 -3.046 1.00 1.07 H new ATOM 0 HZ PHE A 26 13.636 1.667 -3.671 1.00 0.73 H new ATOM 288 N LYS A 27 15.946 0.691 1.880 1.00 0.84 N ATOM 289 CA LYS A 27 14.688 0.475 2.649 1.00 0.91 C ATOM 290 C LYS A 27 13.776 1.693 2.514 1.00 0.84 C ATOM 291 O LYS A 27 14.140 2.693 1.932 1.00 0.89 O ATOM 292 CB LYS A 27 15.032 0.270 4.126 1.00 1.08 C ATOM 293 CG LYS A 27 14.373 -1.013 4.635 1.00 1.94 C ATOM 294 CD LYS A 27 15.000 -1.409 5.974 1.00 2.41 C ATOM 295 CE LYS A 27 13.918 -1.967 6.900 1.00 2.87 C ATOM 296 NZ LYS A 27 14.459 -2.079 8.284 1.00 3.54 N ATOM 0 H LYS A 27 16.282 1.654 1.858 1.00 0.84 H new ATOM 0 HA LYS A 27 14.175 -0.403 2.257 1.00 0.91 H new ATOM 0 HB2 LYS A 27 16.113 0.210 4.253 1.00 1.08 H new ATOM 0 HB3 LYS A 27 14.689 1.123 4.711 1.00 1.08 H new ATOM 0 HG2 LYS A 27 13.300 -0.862 4.754 1.00 1.94 H new ATOM 0 HG3 LYS A 27 14.503 -1.815 3.908 1.00 1.94 H new ATOM 0 HD2 LYS A 27 15.779 -2.155 5.816 1.00 2.41 H new ATOM 0 HD3 LYS A 27 15.477 -0.544 6.434 1.00 2.41 H new ATOM 0 HE2 LYS A 27 13.045 -1.315 6.891 1.00 2.87 H new ATOM 0 HE3 LYS A 27 13.590 -2.944 6.546 1.00 2.87 H new ATOM 0 HZ1 LYS A 27 13.724 -2.458 8.914 1.00 3.54 H new ATOM 0 HZ2 LYS A 27 15.280 -2.718 8.285 1.00 3.54 H new ATOM 0 HZ3 LYS A 27 14.751 -1.139 8.620 1.00 3.54 H new ATOM 310 N LYS A 28 12.592 1.614 3.057 1.00 0.88 N ATOM 311 CA LYS A 28 11.650 2.762 2.965 1.00 0.85 C ATOM 312 C LYS A 28 11.872 3.694 4.158 1.00 0.99 C ATOM 313 O LYS A 28 12.101 3.256 5.268 1.00 1.55 O ATOM 314 CB LYS A 28 10.210 2.238 2.971 1.00 1.02 C ATOM 315 CG LYS A 28 9.241 3.385 3.268 1.00 1.06 C ATOM 316 CD LYS A 28 8.719 3.255 4.701 1.00 1.43 C ATOM 317 CE LYS A 28 7.193 3.363 4.700 1.00 1.69 C ATOM 318 NZ LYS A 28 6.689 3.284 6.100 1.00 2.37 N ATOM 0 H LYS A 28 12.237 0.802 3.561 1.00 0.88 H new ATOM 0 HA LYS A 28 11.826 3.313 2.041 1.00 0.85 H new ATOM 0 HB2 LYS A 28 9.973 1.790 2.006 1.00 1.02 H new ATOM 0 HB3 LYS A 28 10.102 1.455 3.721 1.00 1.02 H new ATOM 0 HG2 LYS A 28 9.744 4.343 3.139 1.00 1.06 H new ATOM 0 HG3 LYS A 28 8.409 3.364 2.564 1.00 1.06 H new ATOM 0 HD2 LYS A 28 9.026 2.299 5.126 1.00 1.43 H new ATOM 0 HD3 LYS A 28 9.149 4.036 5.328 1.00 1.43 H new ATOM 0 HE2 LYS A 28 6.885 4.304 4.244 1.00 1.69 H new ATOM 0 HE3 LYS A 28 6.761 2.561 4.101 1.00 1.69 H new ATOM 0 HZ1 LYS A 28 5.652 3.357 6.100 1.00 2.37 H new ATOM 0 HZ2 LYS A 28 6.972 2.376 6.520 1.00 2.37 H new ATOM 0 HZ3 LYS A 28 7.091 4.064 6.658 1.00 2.37 H new ATOM 332 N GLY A 29 11.805 4.978 3.937 1.00 0.81 N ATOM 333 CA GLY A 29 12.012 5.938 5.057 1.00 1.13 C ATOM 334 C GLY A 29 13.446 6.470 5.002 1.00 1.04 C ATOM 335 O GLY A 29 13.769 7.476 5.602 1.00 1.33 O ATOM 0 H GLY A 29 11.616 5.404 3.029 1.00 0.81 H new ATOM 0 HA2 GLY A 29 11.302 6.762 4.982 1.00 1.13 H new ATOM 0 HA3 GLY A 29 11.830 5.446 6.012 1.00 1.13 H new ATOM 339 N GLU A 30 14.306 5.800 4.285 1.00 1.10 N ATOM 340 CA GLU A 30 15.719 6.262 4.188 1.00 1.32 C ATOM 341 C GLU A 30 15.838 7.303 3.073 1.00 0.95 C ATOM 342 O GLU A 30 15.115 7.266 2.097 1.00 1.22 O ATOM 343 CB GLU A 30 16.624 5.070 3.870 1.00 1.93 C ATOM 344 CG GLU A 30 17.646 4.890 4.994 1.00 2.37 C ATOM 345 CD GLU A 30 18.765 3.960 4.522 1.00 3.23 C ATOM 346 OE1 GLU A 30 18.472 2.810 4.237 1.00 3.89 O ATOM 347 OE2 GLU A 30 19.896 4.413 4.453 1.00 3.69 O ATOM 0 H GLU A 30 14.091 4.951 3.762 1.00 1.10 H new ATOM 0 HA GLU A 30 16.023 6.707 5.136 1.00 1.32 H new ATOM 0 HB2 GLU A 30 16.026 4.165 3.760 1.00 1.93 H new ATOM 0 HB3 GLU A 30 17.136 5.232 2.921 1.00 1.93 H new ATOM 0 HG2 GLU A 30 18.059 5.857 5.282 1.00 2.37 H new ATOM 0 HG3 GLU A 30 17.161 4.474 5.877 1.00 2.37 H new ATOM 354 N ARG A 31 16.745 8.231 3.210 1.00 0.86 N ATOM 355 CA ARG A 31 16.908 9.273 2.157 1.00 0.92 C ATOM 356 C ARG A 31 17.924 8.796 1.118 1.00 0.81 C ATOM 357 O ARG A 31 18.973 8.280 1.451 1.00 1.09 O ATOM 358 CB ARG A 31 17.403 10.570 2.798 1.00 1.38 C ATOM 359 CG ARG A 31 16.216 11.327 3.397 1.00 1.74 C ATOM 360 CD ARG A 31 16.469 12.833 3.296 1.00 1.98 C ATOM 361 NE ARG A 31 16.786 13.373 4.648 1.00 2.39 N ATOM 362 CZ ARG A 31 16.079 14.353 5.141 1.00 2.93 C ATOM 363 NH1 ARG A 31 15.606 15.278 4.351 1.00 3.54 N ATOM 364 NH2 ARG A 31 15.845 14.407 6.424 1.00 3.37 N ATOM 0 H ARG A 31 17.379 8.313 4.004 1.00 0.86 H new ATOM 0 HA ARG A 31 15.949 9.451 1.670 1.00 0.92 H new ATOM 0 HB2 ARG A 31 18.136 10.348 3.574 1.00 1.38 H new ATOM 0 HB3 ARG A 31 17.904 11.188 2.053 1.00 1.38 H new ATOM 0 HG2 ARG A 31 15.299 11.065 2.868 1.00 1.74 H new ATOM 0 HG3 ARG A 31 16.076 11.040 4.439 1.00 1.74 H new ATOM 0 HD2 ARG A 31 17.294 13.029 2.611 1.00 1.98 H new ATOM 0 HD3 ARG A 31 15.591 13.334 2.889 1.00 1.98 H new ATOM 0 HE ARG A 31 17.555 12.977 5.188 1.00 2.39 H new ATOM 0 HH11 ARG A 31 15.789 15.235 3.348 1.00 3.54 H new ATOM 0 HH12 ARG A 31 15.053 16.044 4.736 1.00 3.54 H new ATOM 0 HH21 ARG A 31 16.215 13.684 7.041 1.00 3.37 H new ATOM 0 HH22 ARG A 31 15.293 15.173 6.810 1.00 3.37 H new ATOM 378 N LEU A 32 17.622 8.965 -0.140 1.00 0.67 N ATOM 379 CA LEU A 32 18.569 8.522 -1.201 1.00 0.65 C ATOM 380 C LEU A 32 18.683 9.614 -2.267 1.00 0.64 C ATOM 381 O LEU A 32 17.725 10.293 -2.578 1.00 0.93 O ATOM 382 CB LEU A 32 18.050 7.234 -1.843 1.00 0.71 C ATOM 383 CG LEU A 32 18.100 6.099 -0.818 1.00 0.78 C ATOM 384 CD1 LEU A 32 16.677 5.741 -0.383 1.00 1.04 C ATOM 385 CD2 LEU A 32 18.765 4.873 -1.446 1.00 0.94 C ATOM 0 H LEU A 32 16.759 9.391 -0.479 1.00 0.67 H new ATOM 0 HA LEU A 32 19.549 8.338 -0.761 1.00 0.65 H new ATOM 0 HB2 LEU A 32 17.028 7.376 -2.195 1.00 0.71 H new ATOM 0 HB3 LEU A 32 18.654 6.979 -2.714 1.00 0.71 H new ATOM 0 HG LEU A 32 18.676 6.419 0.050 1.00 0.78 H new ATOM 0 HD11 LEU A 32 16.712 4.932 0.347 1.00 1.04 H new ATOM 0 HD12 LEU A 32 16.203 6.614 0.065 1.00 1.04 H new ATOM 0 HD13 LEU A 32 16.101 5.421 -1.251 1.00 1.04 H new ATOM 0 HD21 LEU A 32 18.801 4.064 -0.716 1.00 0.94 H new ATOM 0 HD22 LEU A 32 18.190 4.552 -2.315 1.00 0.94 H new ATOM 0 HD23 LEU A 32 19.779 5.127 -1.755 1.00 0.94 H new ATOM 397 N GLN A 33 19.848 9.790 -2.829 1.00 0.50 N ATOM 398 CA GLN A 33 20.019 10.839 -3.873 1.00 0.54 C ATOM 399 C GLN A 33 20.034 10.187 -5.258 1.00 0.47 C ATOM 400 O GLN A 33 21.019 9.608 -5.671 1.00 0.45 O ATOM 401 CB GLN A 33 21.340 11.576 -3.642 1.00 0.63 C ATOM 402 CG GLN A 33 21.125 13.080 -3.825 1.00 1.15 C ATOM 403 CD GLN A 33 22.474 13.764 -4.055 1.00 1.31 C ATOM 404 OE1 GLN A 33 23.394 13.161 -4.569 1.00 2.12 O ATOM 405 NE2 GLN A 33 22.630 15.008 -3.692 1.00 1.52 N ATOM 0 H GLN A 33 20.687 9.253 -2.610 1.00 0.50 H new ATOM 0 HA GLN A 33 19.192 11.546 -3.815 1.00 0.54 H new ATOM 0 HB2 GLN A 33 21.712 11.371 -2.638 1.00 0.63 H new ATOM 0 HB3 GLN A 33 22.095 11.218 -4.342 1.00 0.63 H new ATOM 0 HG2 GLN A 33 20.463 13.263 -4.672 1.00 1.15 H new ATOM 0 HG3 GLN A 33 20.639 13.498 -2.944 1.00 1.15 H new ATOM 0 HE21 GLN A 33 21.857 15.514 -3.260 1.00 1.52 H new ATOM 0 HE22 GLN A 33 23.525 15.474 -3.840 1.00 1.52 H new ATOM 414 N ILE A 34 18.949 10.277 -5.979 1.00 0.54 N ATOM 415 CA ILE A 34 18.903 9.663 -7.336 1.00 0.51 C ATOM 416 C ILE A 34 20.167 10.042 -8.109 1.00 0.48 C ATOM 417 O ILE A 34 20.800 11.040 -7.829 1.00 0.63 O ATOM 418 CB ILE A 34 17.673 10.176 -8.086 1.00 0.63 C ATOM 419 CG1 ILE A 34 16.407 9.771 -7.330 1.00 0.67 C ATOM 420 CG2 ILE A 34 17.643 9.569 -9.490 1.00 0.63 C ATOM 421 CD1 ILE A 34 16.410 8.257 -7.109 1.00 0.50 C ATOM 0 H ILE A 34 18.093 10.749 -5.687 1.00 0.54 H new ATOM 0 HA ILE A 34 18.845 8.579 -7.243 1.00 0.51 H new ATOM 0 HB ILE A 34 17.720 11.263 -8.159 1.00 0.63 H new ATOM 0 HG12 ILE A 34 16.360 10.289 -6.372 1.00 0.67 H new ATOM 0 HG13 ILE A 34 15.523 10.065 -7.895 1.00 0.67 H new ATOM 0 HG21 ILE A 34 16.767 9.934 -10.026 1.00 0.63 H new ATOM 0 HG22 ILE A 34 18.545 9.857 -10.030 1.00 0.63 H new ATOM 0 HG23 ILE A 34 17.596 8.483 -9.416 1.00 0.63 H new ATOM 0 HD11 ILE A 34 15.508 7.966 -6.570 1.00 0.50 H new ATOM 0 HD12 ILE A 34 16.437 7.749 -8.073 1.00 0.50 H new ATOM 0 HD13 ILE A 34 17.287 7.976 -6.526 1.00 0.50 H new ATOM 433 N VAL A 35 20.541 9.254 -9.081 1.00 0.47 N ATOM 434 CA VAL A 35 21.765 9.577 -9.866 1.00 0.47 C ATOM 435 C VAL A 35 21.398 9.800 -11.333 1.00 0.62 C ATOM 436 O VAL A 35 21.554 10.881 -11.865 1.00 0.97 O ATOM 437 CB VAL A 35 22.759 8.419 -9.761 1.00 0.43 C ATOM 438 CG1 VAL A 35 24.021 8.760 -10.556 1.00 0.55 C ATOM 439 CG2 VAL A 35 23.125 8.194 -8.292 1.00 0.43 C ATOM 0 H VAL A 35 20.053 8.404 -9.364 1.00 0.47 H new ATOM 0 HA VAL A 35 22.217 10.485 -9.467 1.00 0.47 H new ATOM 0 HB VAL A 35 22.308 7.513 -10.165 1.00 0.43 H new ATOM 0 HG11 VAL A 35 24.731 7.936 -10.483 1.00 0.55 H new ATOM 0 HG12 VAL A 35 23.760 8.922 -11.602 1.00 0.55 H new ATOM 0 HG13 VAL A 35 24.473 9.665 -10.151 1.00 0.55 H new ATOM 0 HG21 VAL A 35 23.833 7.369 -8.216 1.00 0.43 H new ATOM 0 HG22 VAL A 35 23.577 9.099 -7.887 1.00 0.43 H new ATOM 0 HG23 VAL A 35 22.225 7.953 -7.726 1.00 0.43 H new ATOM 449 N ASN A 36 20.914 8.786 -11.990 1.00 0.51 N ATOM 450 CA ASN A 36 20.539 8.940 -13.423 1.00 0.66 C ATOM 451 C ASN A 36 19.234 8.188 -13.705 1.00 0.82 C ATOM 452 O ASN A 36 18.507 7.827 -12.804 1.00 1.17 O ATOM 453 CB ASN A 36 21.655 8.362 -14.292 1.00 0.86 C ATOM 454 CG ASN A 36 22.464 9.502 -14.913 1.00 1.25 C ATOM 455 OD1 ASN A 36 21.930 10.317 -15.639 1.00 2.12 O ATOM 456 ND2 ASN A 36 23.740 9.595 -14.656 1.00 1.64 N ATOM 0 H ASN A 36 20.761 7.857 -11.598 1.00 0.51 H new ATOM 0 HA ASN A 36 20.397 9.996 -13.651 1.00 0.66 H new ATOM 0 HB2 ASN A 36 22.305 7.726 -13.691 1.00 0.86 H new ATOM 0 HB3 ASN A 36 21.231 7.734 -15.076 1.00 0.86 H new ATOM 0 HD21 ASN A 36 24.289 10.352 -15.064 1.00 1.64 H new ATOM 0 HD22 ASN A 36 24.189 8.911 -14.047 1.00 1.64 H new ATOM 463 N ASN A 37 18.933 7.956 -14.956 1.00 0.97 N ATOM 464 CA ASN A 37 17.678 7.228 -15.305 1.00 1.17 C ATOM 465 C ASN A 37 16.463 8.015 -14.809 1.00 0.67 C ATOM 466 O ASN A 37 16.056 7.895 -13.670 1.00 1.32 O ATOM 467 CB ASN A 37 17.690 5.846 -14.649 1.00 2.09 C ATOM 468 CG ASN A 37 19.020 5.150 -14.945 1.00 3.15 C ATOM 469 OD1 ASN A 37 19.432 4.269 -14.217 1.00 3.64 O ATOM 470 ND2 ASN A 37 19.712 5.510 -15.991 1.00 3.96 N ATOM 0 H ASN A 37 19.504 8.240 -15.752 1.00 0.97 H new ATOM 0 HA ASN A 37 17.618 7.120 -16.388 1.00 1.17 H new ATOM 0 HB2 ASN A 37 17.550 5.942 -13.572 1.00 2.09 H new ATOM 0 HB3 ASN A 37 16.862 5.246 -15.026 1.00 2.09 H new ATOM 0 HD21 ASN A 37 20.599 5.052 -16.198 1.00 3.96 H new ATOM 0 HD22 ASN A 37 19.365 6.250 -16.602 1.00 3.96 H new ATOM 477 N THR A 38 15.880 8.820 -15.656 1.00 0.82 N ATOM 478 CA THR A 38 14.692 9.612 -15.232 1.00 1.50 C ATOM 479 C THR A 38 13.421 8.811 -15.519 1.00 1.30 C ATOM 480 O THR A 38 12.440 8.906 -14.808 1.00 1.55 O ATOM 481 CB THR A 38 14.651 10.935 -16.003 1.00 2.39 C ATOM 482 OG1 THR A 38 13.435 11.610 -15.715 1.00 3.18 O ATOM 483 CG2 THR A 38 14.740 10.661 -17.506 1.00 2.64 C ATOM 0 H THR A 38 16.175 8.963 -16.622 1.00 0.82 H new ATOM 0 HA THR A 38 14.758 9.822 -14.164 1.00 1.50 H new ATOM 0 HB THR A 38 15.495 11.556 -15.701 1.00 2.39 H new ATOM 0 HG1 THR A 38 13.407 12.458 -16.206 1.00 3.18 H new ATOM 0 HG21 THR A 38 14.710 11.605 -18.050 1.00 2.64 H new ATOM 0 HG22 THR A 38 15.674 10.144 -17.727 1.00 2.64 H new ATOM 0 HG23 THR A 38 13.899 10.039 -17.813 1.00 2.64 H new ATOM 491 N GLU A 39 13.430 8.020 -16.557 1.00 1.08 N ATOM 492 CA GLU A 39 12.225 7.211 -16.891 1.00 0.98 C ATOM 493 C GLU A 39 11.912 6.271 -15.727 1.00 0.94 C ATOM 494 O GLU A 39 12.447 6.410 -14.646 1.00 1.51 O ATOM 495 CB GLU A 39 12.498 6.386 -18.151 1.00 1.17 C ATOM 496 CG GLU A 39 11.984 7.142 -19.378 1.00 1.45 C ATOM 497 CD GLU A 39 12.415 6.406 -20.649 1.00 2.25 C ATOM 498 OE1 GLU A 39 13.609 6.325 -20.887 1.00 3.06 O ATOM 499 OE2 GLU A 39 11.544 5.936 -21.362 1.00 2.64 O ATOM 0 H GLU A 39 14.222 7.899 -17.189 1.00 1.08 H new ATOM 0 HA GLU A 39 11.377 7.873 -17.067 1.00 0.98 H new ATOM 0 HB2 GLU A 39 13.567 6.196 -18.249 1.00 1.17 H new ATOM 0 HB3 GLU A 39 12.007 5.416 -18.077 1.00 1.17 H new ATOM 0 HG2 GLU A 39 10.897 7.220 -19.341 1.00 1.45 H new ATOM 0 HG3 GLU A 39 12.377 8.159 -19.383 1.00 1.45 H new ATOM 506 N GLY A 40 11.044 5.323 -15.938 1.00 0.65 N ATOM 507 CA GLY A 40 10.696 4.373 -14.843 1.00 0.71 C ATOM 508 C GLY A 40 11.380 3.029 -15.106 1.00 0.63 C ATOM 509 O GLY A 40 10.962 2.266 -15.954 1.00 0.81 O ATOM 0 H GLY A 40 10.559 5.164 -16.821 1.00 0.65 H new ATOM 0 HA2 GLY A 40 11.015 4.775 -13.881 1.00 0.71 H new ATOM 0 HA3 GLY A 40 9.615 4.240 -14.790 1.00 0.71 H new ATOM 513 N ASP A 41 12.428 2.732 -14.385 1.00 0.49 N ATOM 514 CA ASP A 41 13.137 1.438 -14.598 1.00 0.46 C ATOM 515 C ASP A 41 13.966 1.093 -13.355 1.00 0.38 C ATOM 516 O ASP A 41 13.445 0.640 -12.357 1.00 0.41 O ATOM 517 CB ASP A 41 14.063 1.564 -15.808 1.00 0.45 C ATOM 518 CG ASP A 41 13.232 1.821 -17.067 1.00 0.51 C ATOM 519 OD1 ASP A 41 12.656 0.874 -17.577 1.00 1.23 O ATOM 520 OD2 ASP A 41 13.186 2.961 -17.500 1.00 1.18 O ATOM 0 H ASP A 41 12.823 3.329 -13.659 1.00 0.49 H new ATOM 0 HA ASP A 41 12.407 0.648 -14.774 1.00 0.46 H new ATOM 0 HB2 ASP A 41 14.770 2.379 -15.654 1.00 0.45 H new ATOM 0 HB3 ASP A 41 14.649 0.652 -15.927 1.00 0.45 H new ATOM 525 N TRP A 42 15.257 1.300 -13.410 1.00 0.33 N ATOM 526 CA TRP A 42 16.122 0.990 -12.243 1.00 0.29 C ATOM 527 C TRP A 42 17.198 2.062 -12.159 1.00 0.28 C ATOM 528 O TRP A 42 18.304 1.895 -12.633 1.00 0.32 O ATOM 529 CB TRP A 42 16.759 -0.385 -12.428 1.00 0.35 C ATOM 530 CG TRP A 42 15.656 -1.439 -12.381 1.00 0.36 C ATOM 531 CD1 TRP A 42 14.771 -1.667 -13.363 1.00 0.43 C ATOM 532 CD2 TRP A 42 15.395 -2.224 -11.340 1.00 0.33 C ATOM 533 NE1 TRP A 42 13.979 -2.611 -12.858 1.00 0.44 N ATOM 534 CE2 TRP A 42 14.295 -3.019 -11.599 1.00 0.37 C ATOM 535 CE3 TRP A 42 16.049 -2.320 -10.129 1.00 0.32 C ATOM 536 CZ2 TRP A 42 13.850 -3.908 -10.640 1.00 0.37 C ATOM 537 CZ3 TRP A 42 15.603 -3.210 -9.173 1.00 0.34 C ATOM 538 CH2 TRP A 42 14.504 -4.003 -9.429 1.00 0.35 C ATOM 0 H TRP A 42 15.748 1.674 -14.222 1.00 0.33 H new ATOM 0 HA TRP A 42 15.537 0.976 -11.324 1.00 0.29 H new ATOM 0 HB2 TRP A 42 17.288 -0.433 -13.380 1.00 0.35 H new ATOM 0 HB3 TRP A 42 17.494 -0.571 -11.645 1.00 0.35 H new ATOM 0 HD1 TRP A 42 14.714 -1.196 -14.333 1.00 0.43 H new ATOM 0 HE1 TRP A 42 13.192 -3.000 -13.378 1.00 0.44 H new ATOM 0 HE3 TRP A 42 16.910 -1.699 -9.929 1.00 0.32 H new ATOM 0 HZ2 TRP A 42 12.989 -4.529 -10.838 1.00 0.37 H new ATOM 0 HZ3 TRP A 42 16.114 -3.285 -8.225 1.00 0.34 H new ATOM 0 HH2 TRP A 42 14.155 -4.699 -8.681 1.00 0.35 H new ATOM 549 N TRP A 43 16.874 3.167 -11.558 1.00 0.25 N ATOM 550 CA TRP A 43 17.859 4.268 -11.432 1.00 0.26 C ATOM 551 C TRP A 43 18.825 3.968 -10.286 1.00 0.27 C ATOM 552 O TRP A 43 18.494 3.280 -9.340 1.00 0.29 O ATOM 553 CB TRP A 43 17.112 5.571 -11.155 1.00 0.26 C ATOM 554 CG TRP A 43 15.754 5.546 -11.871 1.00 0.28 C ATOM 555 CD1 TRP A 43 15.502 4.929 -13.046 1.00 0.30 C ATOM 556 CD2 TRP A 43 14.652 6.150 -11.431 1.00 0.32 C ATOM 557 NE1 TRP A 43 14.217 5.204 -13.271 1.00 0.35 N ATOM 558 CE2 TRP A 43 13.610 5.956 -12.318 1.00 0.36 C ATOM 559 CE3 TRP A 43 14.447 6.882 -10.279 1.00 0.36 C ATOM 560 CZ2 TRP A 43 12.368 6.496 -12.053 1.00 0.43 C ATOM 561 CZ3 TRP A 43 13.204 7.421 -10.015 1.00 0.44 C ATOM 562 CH2 TRP A 43 12.165 7.228 -10.901 1.00 0.47 C ATOM 0 H TRP A 43 15.961 3.356 -11.145 1.00 0.25 H new ATOM 0 HA TRP A 43 18.429 4.362 -12.356 1.00 0.26 H new ATOM 0 HB2 TRP A 43 16.967 5.698 -10.082 1.00 0.26 H new ATOM 0 HB3 TRP A 43 17.701 6.421 -11.500 1.00 0.26 H new ATOM 0 HD1 TRP A 43 16.180 4.351 -13.657 1.00 0.30 H new ATOM 0 HE1 TRP A 43 13.725 4.873 -14.101 1.00 0.35 H new ATOM 0 HE3 TRP A 43 15.260 7.033 -9.584 1.00 0.36 H new ATOM 0 HZ2 TRP A 43 11.555 6.346 -12.747 1.00 0.43 H new ATOM 0 HZ3 TRP A 43 13.045 7.994 -9.114 1.00 0.44 H new ATOM 0 HH2 TRP A 43 11.193 7.650 -10.693 1.00 0.47 H new ATOM 573 N LEU A 44 20.019 4.484 -10.367 1.00 0.30 N ATOM 574 CA LEU A 44 21.014 4.235 -9.290 1.00 0.33 C ATOM 575 C LEU A 44 21.019 5.411 -8.313 1.00 0.36 C ATOM 576 O LEU A 44 21.183 6.551 -8.697 1.00 0.60 O ATOM 577 CB LEU A 44 22.402 4.085 -9.912 1.00 0.41 C ATOM 578 CG LEU A 44 23.411 3.712 -8.826 1.00 0.46 C ATOM 579 CD1 LEU A 44 23.491 2.190 -8.703 1.00 1.04 C ATOM 580 CD2 LEU A 44 24.786 4.268 -9.201 1.00 0.95 C ATOM 0 H LEU A 44 20.349 5.069 -11.135 1.00 0.30 H new ATOM 0 HA LEU A 44 20.750 3.323 -8.755 1.00 0.33 H new ATOM 0 HB2 LEU A 44 22.384 3.317 -10.686 1.00 0.41 H new ATOM 0 HB3 LEU A 44 22.699 5.017 -10.394 1.00 0.41 H new ATOM 0 HG LEU A 44 23.094 4.135 -7.873 1.00 0.46 H new ATOM 0 HD11 LEU A 44 24.211 1.925 -7.928 1.00 1.04 H new ATOM 0 HD12 LEU A 44 22.511 1.794 -8.438 1.00 1.04 H new ATOM 0 HD13 LEU A 44 23.809 1.764 -9.655 1.00 1.04 H new ATOM 0 HD21 LEU A 44 25.508 4.004 -8.429 1.00 0.95 H new ATOM 0 HD22 LEU A 44 25.102 3.844 -10.154 1.00 0.95 H new ATOM 0 HD23 LEU A 44 24.728 5.353 -9.288 1.00 0.95 H new ATOM 592 N ALA A 45 20.838 5.143 -7.051 1.00 0.38 N ATOM 593 CA ALA A 45 20.833 6.244 -6.051 1.00 0.40 C ATOM 594 C ALA A 45 22.059 6.103 -5.145 1.00 0.38 C ATOM 595 O ALA A 45 22.578 5.022 -4.952 1.00 0.56 O ATOM 596 CB ALA A 45 19.560 6.163 -5.205 1.00 0.48 C ATOM 0 H ALA A 45 20.693 4.208 -6.669 1.00 0.38 H new ATOM 0 HA ALA A 45 20.863 7.205 -6.564 1.00 0.40 H new ATOM 0 HB1 ALA A 45 19.558 6.970 -4.473 1.00 0.48 H new ATOM 0 HB2 ALA A 45 18.687 6.257 -5.851 1.00 0.48 H new ATOM 0 HB3 ALA A 45 19.527 5.204 -4.688 1.00 0.48 H new ATOM 602 N HIS A 46 22.525 7.186 -4.590 1.00 0.39 N ATOM 603 CA HIS A 46 23.716 7.111 -3.699 1.00 0.40 C ATOM 604 C HIS A 46 23.319 7.565 -2.290 1.00 0.46 C ATOM 605 O HIS A 46 22.780 8.637 -2.100 1.00 0.59 O ATOM 606 CB HIS A 46 24.826 8.011 -4.270 1.00 0.51 C ATOM 607 CG HIS A 46 25.724 8.545 -3.148 1.00 0.64 C ATOM 608 ND1 HIS A 46 25.434 9.434 -2.129 1.00 0.89 N flip ATOM 609 CD2 HIS A 46 26.941 8.235 -2.975 1.00 0.80 C flip ATOM 610 CE1 HIS A 46 26.526 9.622 -1.371 1.00 0.99 C flip ATOM 611 NE2 HIS A 46 27.421 8.845 -1.958 1.00 0.94 N flip ATOM 0 H HIS A 46 22.133 8.119 -4.714 1.00 0.39 H new ATOM 0 HA HIS A 46 24.087 6.087 -3.644 1.00 0.40 H new ATOM 0 HB2 HIS A 46 25.426 7.448 -4.985 1.00 0.51 H new ATOM 0 HB3 HIS A 46 24.381 8.844 -4.814 1.00 0.51 H new ATOM 0 HD1 HIS A 46 24.529 9.879 -1.977 1.00 0.89 H new ATOM 0 HD2 HIS A 46 27.496 7.551 -3.600 1.00 0.80 H new ATOM 0 HE1 HIS A 46 26.644 10.250 -0.500 1.00 0.99 H new ATOM 619 N SER A 47 23.582 6.754 -1.302 1.00 0.53 N ATOM 620 CA SER A 47 23.222 7.134 0.092 1.00 0.68 C ATOM 621 C SER A 47 24.170 8.231 0.579 1.00 0.74 C ATOM 622 O SER A 47 25.349 8.222 0.283 1.00 0.82 O ATOM 623 CB SER A 47 23.343 5.911 1.002 1.00 0.83 C ATOM 624 OG SER A 47 22.630 4.824 0.431 1.00 1.09 O ATOM 0 H SER A 47 24.031 5.844 -1.401 1.00 0.53 H new ATOM 0 HA SER A 47 22.196 7.502 0.117 1.00 0.68 H new ATOM 0 HB2 SER A 47 24.392 5.644 1.132 1.00 0.83 H new ATOM 0 HB3 SER A 47 22.947 6.140 1.991 1.00 0.83 H new ATOM 0 HG SER A 47 22.709 4.039 1.013 1.00 1.09 H new ATOM 630 N LEU A 48 23.666 9.175 1.324 1.00 0.91 N ATOM 631 CA LEU A 48 24.539 10.272 1.830 1.00 1.04 C ATOM 632 C LEU A 48 25.129 9.873 3.184 1.00 1.13 C ATOM 633 O LEU A 48 25.998 10.538 3.713 1.00 1.21 O ATOM 634 CB LEU A 48 23.712 11.548 1.989 1.00 1.28 C ATOM 635 CG LEU A 48 23.057 11.901 0.652 1.00 1.34 C ATOM 636 CD1 LEU A 48 22.016 13.001 0.867 1.00 1.68 C ATOM 637 CD2 LEU A 48 24.127 12.394 -0.326 1.00 1.36 C ATOM 0 H LEU A 48 22.687 9.235 1.605 1.00 0.91 H new ATOM 0 HA LEU A 48 25.348 10.449 1.121 1.00 1.04 H new ATOM 0 HB2 LEU A 48 22.949 11.406 2.754 1.00 1.28 H new ATOM 0 HB3 LEU A 48 24.349 12.368 2.322 1.00 1.28 H new ATOM 0 HG LEU A 48 22.570 11.016 0.242 1.00 1.34 H new ATOM 0 HD11 LEU A 48 21.550 13.252 -0.086 1.00 1.68 H new ATOM 0 HD12 LEU A 48 21.254 12.650 1.563 1.00 1.68 H new ATOM 0 HD13 LEU A 48 22.502 13.886 1.278 1.00 1.68 H new ATOM 0 HD21 LEU A 48 23.661 12.646 -1.279 1.00 1.36 H new ATOM 0 HD22 LEU A 48 24.615 13.278 0.084 1.00 1.36 H new ATOM 0 HD23 LEU A 48 24.868 11.610 -0.481 1.00 1.36 H new ATOM 649 N THR A 49 24.665 8.793 3.749 1.00 1.51 N ATOM 650 CA THR A 49 25.201 8.354 5.068 1.00 1.75 C ATOM 651 C THR A 49 26.615 7.799 4.885 1.00 1.78 C ATOM 652 O THR A 49 27.590 8.425 5.252 1.00 1.83 O ATOM 653 CB THR A 49 24.296 7.266 5.648 1.00 2.11 C ATOM 654 OG1 THR A 49 22.946 7.708 5.614 1.00 2.28 O ATOM 655 CG2 THR A 49 24.704 6.977 7.093 1.00 2.52 C ATOM 0 H THR A 49 23.938 8.196 3.355 1.00 1.51 H new ATOM 0 HA THR A 49 25.231 9.204 5.750 1.00 1.75 H new ATOM 0 HB THR A 49 24.396 6.356 5.056 1.00 2.11 H new ATOM 0 HG1 THR A 49 22.364 7.011 5.984 1.00 2.28 H new ATOM 0 HG21 THR A 49 24.058 6.202 7.505 1.00 2.52 H new ATOM 0 HG22 THR A 49 25.740 6.638 7.118 1.00 2.52 H new ATOM 0 HG23 THR A 49 24.605 7.885 7.688 1.00 2.52 H new ATOM 663 N THR A 50 26.735 6.628 4.322 1.00 1.91 N ATOM 664 CA THR A 50 28.086 6.035 4.117 1.00 2.08 C ATOM 665 C THR A 50 28.630 6.475 2.757 1.00 1.81 C ATOM 666 O THR A 50 29.776 6.858 2.629 1.00 2.03 O ATOM 667 CB THR A 50 27.985 4.508 4.157 1.00 2.46 C ATOM 668 OG1 THR A 50 27.022 4.125 5.129 1.00 2.80 O ATOM 669 CG2 THR A 50 29.346 3.914 4.522 1.00 3.03 C ATOM 0 H THR A 50 25.956 6.057 3.995 1.00 1.91 H new ATOM 0 HA THR A 50 28.757 6.374 4.906 1.00 2.08 H new ATOM 0 HB THR A 50 27.681 4.137 3.178 1.00 2.46 H new ATOM 0 HG1 THR A 50 26.954 3.148 5.155 1.00 2.80 H new ATOM 0 HG21 THR A 50 29.273 2.827 4.550 1.00 3.03 H new ATOM 0 HG22 THR A 50 30.084 4.209 3.776 1.00 3.03 H new ATOM 0 HG23 THR A 50 29.653 4.282 5.501 1.00 3.03 H new ATOM 677 N GLY A 51 27.815 6.423 1.740 1.00 1.53 N ATOM 678 CA GLY A 51 28.283 6.838 0.388 1.00 1.35 C ATOM 679 C GLY A 51 28.363 5.613 -0.524 1.00 1.29 C ATOM 680 O GLY A 51 29.224 5.517 -1.376 1.00 1.36 O ATOM 0 H GLY A 51 26.845 6.111 1.787 1.00 1.53 H new ATOM 0 HA2 GLY A 51 27.600 7.575 -0.034 1.00 1.35 H new ATOM 0 HA3 GLY A 51 29.261 7.315 0.461 1.00 1.35 H new ATOM 684 N GLN A 52 27.473 4.674 -0.353 1.00 1.28 N ATOM 685 CA GLN A 52 27.501 3.458 -1.212 1.00 1.32 C ATOM 686 C GLN A 52 26.641 3.692 -2.455 1.00 1.05 C ATOM 687 O GLN A 52 25.867 4.626 -2.521 1.00 1.12 O ATOM 688 CB GLN A 52 26.951 2.265 -0.428 1.00 1.58 C ATOM 689 CG GLN A 52 27.910 1.916 0.711 1.00 2.02 C ATOM 690 CD GLN A 52 27.524 0.560 1.306 1.00 2.52 C ATOM 691 OE1 GLN A 52 27.653 -0.460 0.658 1.00 2.93 O ATOM 692 NE2 GLN A 52 27.050 0.505 2.521 1.00 3.09 N ATOM 0 H GLN A 52 26.729 4.697 0.344 1.00 1.28 H new ATOM 0 HA GLN A 52 28.528 3.251 -1.514 1.00 1.32 H new ATOM 0 HB2 GLN A 52 25.965 2.503 -0.028 1.00 1.58 H new ATOM 0 HB3 GLN A 52 26.828 1.407 -1.089 1.00 1.58 H new ATOM 0 HG2 GLN A 52 28.935 1.884 0.341 1.00 2.02 H new ATOM 0 HG3 GLN A 52 27.873 2.687 1.481 1.00 2.02 H new ATOM 0 HE21 GLN A 52 26.942 1.361 3.065 1.00 3.09 H new ATOM 0 HE22 GLN A 52 26.788 -0.394 2.926 1.00 3.09 H new ATOM 701 N THR A 53 26.770 2.848 -3.442 1.00 0.84 N ATOM 702 CA THR A 53 25.961 3.020 -4.681 1.00 0.63 C ATOM 703 C THR A 53 25.047 1.807 -4.857 1.00 0.66 C ATOM 704 O THR A 53 25.504 0.689 -4.992 1.00 1.05 O ATOM 705 CB THR A 53 26.900 3.142 -5.888 1.00 0.85 C ATOM 706 OG1 THR A 53 27.440 4.455 -5.932 1.00 1.25 O ATOM 707 CG2 THR A 53 26.128 2.864 -7.180 1.00 0.74 C ATOM 0 H THR A 53 27.401 2.047 -3.444 1.00 0.84 H new ATOM 0 HA THR A 53 25.354 3.922 -4.605 1.00 0.63 H new ATOM 0 HB THR A 53 27.707 2.415 -5.791 1.00 0.85 H new ATOM 0 HG1 THR A 53 28.042 4.536 -6.701 1.00 1.25 H new ATOM 0 HG21 THR A 53 26.801 2.953 -8.032 1.00 0.74 H new ATOM 0 HG22 THR A 53 25.715 1.856 -7.147 1.00 0.74 H new ATOM 0 HG23 THR A 53 25.317 3.585 -7.282 1.00 0.74 H new ATOM 715 N GLY A 54 23.758 2.013 -4.858 1.00 0.59 N ATOM 716 CA GLY A 54 22.830 0.862 -5.027 1.00 0.88 C ATOM 717 C GLY A 54 21.737 1.217 -6.035 1.00 0.72 C ATOM 718 O GLY A 54 21.228 2.319 -6.054 1.00 0.70 O ATOM 0 H GLY A 54 23.311 2.923 -4.750 1.00 0.59 H new ATOM 0 HA2 GLY A 54 23.382 -0.014 -5.369 1.00 0.88 H new ATOM 0 HA3 GLY A 54 22.382 0.602 -4.068 1.00 0.88 H new ATOM 722 N TYR A 55 21.372 0.285 -6.872 1.00 0.71 N ATOM 723 CA TYR A 55 20.312 0.557 -7.884 1.00 0.64 C ATOM 724 C TYR A 55 18.931 0.429 -7.236 1.00 0.57 C ATOM 725 O TYR A 55 18.455 -0.658 -6.977 1.00 0.77 O ATOM 726 CB TYR A 55 20.431 -0.458 -9.023 1.00 0.76 C ATOM 727 CG TYR A 55 21.123 0.194 -10.221 1.00 0.91 C ATOM 728 CD1 TYR A 55 22.495 0.146 -10.350 1.00 1.45 C ATOM 729 CD2 TYR A 55 20.382 0.834 -11.193 1.00 1.75 C ATOM 730 CE1 TYR A 55 23.118 0.728 -11.435 1.00 1.79 C ATOM 731 CE2 TYR A 55 21.004 1.416 -12.279 1.00 2.11 C ATOM 732 CZ TYR A 55 22.377 1.368 -12.408 1.00 1.83 C ATOM 733 OH TYR A 55 23.000 1.951 -13.492 1.00 2.37 O ATOM 0 H TYR A 55 21.764 -0.656 -6.899 1.00 0.71 H new ATOM 0 HA TYR A 55 20.435 1.568 -8.273 1.00 0.64 H new ATOM 0 HB2 TYR A 55 20.999 -1.327 -8.691 1.00 0.76 H new ATOM 0 HB3 TYR A 55 19.442 -0.814 -9.311 1.00 0.76 H new ATOM 0 HD1 TYR A 55 23.087 -0.351 -9.596 1.00 1.45 H new ATOM 0 HD2 TYR A 55 19.307 0.880 -11.103 1.00 1.75 H new ATOM 0 HE1 TYR A 55 24.193 0.682 -11.524 1.00 1.79 H new ATOM 0 HE2 TYR A 55 20.412 1.913 -13.033 1.00 2.11 H new ATOM 0 HH TYR A 55 22.327 2.355 -14.078 1.00 2.37 H new ATOM 743 N ILE A 56 18.283 1.532 -6.974 1.00 0.47 N ATOM 744 CA ILE A 56 16.933 1.473 -6.344 1.00 0.48 C ATOM 745 C ILE A 56 15.878 1.373 -7.454 1.00 0.43 C ATOM 746 O ILE A 56 15.861 2.190 -8.353 1.00 0.51 O ATOM 747 CB ILE A 56 16.695 2.747 -5.531 1.00 0.58 C ATOM 748 CG1 ILE A 56 16.916 3.971 -6.422 1.00 0.65 C ATOM 749 CG2 ILE A 56 17.675 2.792 -4.357 1.00 0.64 C ATOM 750 CD1 ILE A 56 15.591 4.711 -6.611 1.00 1.03 C ATOM 0 H ILE A 56 18.630 2.471 -7.169 1.00 0.47 H new ATOM 0 HA ILE A 56 16.866 0.607 -5.685 1.00 0.48 H new ATOM 0 HB ILE A 56 15.672 2.751 -5.154 1.00 0.58 H new ATOM 0 HG12 ILE A 56 17.654 4.634 -5.970 1.00 0.65 H new ATOM 0 HG13 ILE A 56 17.314 3.663 -7.389 1.00 0.65 H new ATOM 0 HG21 ILE A 56 17.506 3.699 -3.777 1.00 0.64 H new ATOM 0 HG22 ILE A 56 17.521 1.921 -3.721 1.00 0.64 H new ATOM 0 HG23 ILE A 56 18.697 2.788 -4.736 1.00 0.64 H new ATOM 0 HD11 ILE A 56 15.749 5.583 -7.246 1.00 1.03 H new ATOM 0 HD12 ILE A 56 14.867 4.046 -7.081 1.00 1.03 H new ATOM 0 HD13 ILE A 56 15.212 5.032 -5.641 1.00 1.03 H new ATOM 762 N PRO A 57 15.027 0.380 -7.367 1.00 0.40 N ATOM 763 CA PRO A 57 13.969 0.178 -8.373 1.00 0.41 C ATOM 764 C PRO A 57 13.065 1.411 -8.456 1.00 0.42 C ATOM 765 O PRO A 57 12.714 2.007 -7.456 1.00 0.51 O ATOM 766 CB PRO A 57 13.183 -1.043 -7.880 1.00 0.47 C ATOM 767 CG PRO A 57 13.889 -1.574 -6.607 1.00 0.51 C ATOM 768 CD PRO A 57 15.041 -0.611 -6.273 1.00 0.47 C ATOM 0 HA PRO A 57 14.374 0.024 -9.373 1.00 0.41 H new ATOM 0 HB2 PRO A 57 12.151 -0.770 -7.660 1.00 0.47 H new ATOM 0 HB3 PRO A 57 13.151 -1.814 -8.650 1.00 0.47 H new ATOM 0 HG2 PRO A 57 13.186 -1.632 -5.776 1.00 0.51 H new ATOM 0 HG3 PRO A 57 14.269 -2.582 -6.773 1.00 0.51 H new ATOM 0 HD2 PRO A 57 14.891 -0.134 -5.304 1.00 0.47 H new ATOM 0 HD3 PRO A 57 15.995 -1.136 -6.226 1.00 0.47 H new ATOM 776 N SER A 58 12.689 1.798 -9.644 1.00 0.53 N ATOM 777 CA SER A 58 11.809 2.989 -9.801 1.00 0.60 C ATOM 778 C SER A 58 10.470 2.716 -9.117 1.00 0.59 C ATOM 779 O SER A 58 9.891 3.581 -8.491 1.00 0.83 O ATOM 780 CB SER A 58 11.578 3.262 -11.288 1.00 0.75 C ATOM 781 OG SER A 58 10.342 2.686 -11.688 1.00 1.07 O ATOM 0 H SER A 58 12.955 1.339 -10.515 1.00 0.53 H new ATOM 0 HA SER A 58 12.283 3.858 -9.345 1.00 0.60 H new ATOM 0 HB2 SER A 58 11.568 4.336 -11.475 1.00 0.75 H new ATOM 0 HB3 SER A 58 12.394 2.843 -11.877 1.00 0.75 H new ATOM 0 HG SER A 58 10.192 2.862 -12.640 1.00 1.07 H new ATOM 787 N ASN A 59 9.971 1.516 -9.237 1.00 0.58 N ATOM 788 CA ASN A 59 8.670 1.183 -8.595 1.00 0.66 C ATOM 789 C ASN A 59 8.853 1.166 -7.078 1.00 0.59 C ATOM 790 O ASN A 59 7.899 1.192 -6.325 1.00 0.73 O ATOM 791 CB ASN A 59 8.202 -0.194 -9.070 1.00 0.83 C ATOM 792 CG ASN A 59 7.355 -0.038 -10.334 1.00 1.22 C ATOM 793 OD1 ASN A 59 7.409 0.981 -10.994 1.00 2.12 O ATOM 794 ND2 ASN A 59 6.569 -1.012 -10.703 1.00 1.72 N ATOM 0 H ASN A 59 10.409 0.752 -9.752 1.00 0.58 H new ATOM 0 HA ASN A 59 7.923 1.929 -8.867 1.00 0.66 H new ATOM 0 HB2 ASN A 59 9.062 -0.832 -9.273 1.00 0.83 H new ATOM 0 HB3 ASN A 59 7.620 -0.682 -8.288 1.00 0.83 H new ATOM 0 HD21 ASN A 59 6.001 -0.918 -11.545 1.00 1.72 H new ATOM 0 HD22 ASN A 59 6.523 -1.868 -10.150 1.00 1.72 H new ATOM 801 N TYR A 60 10.076 1.120 -6.622 1.00 0.52 N ATOM 802 CA TYR A 60 10.322 1.101 -5.155 1.00 0.51 C ATOM 803 C TYR A 60 10.760 2.492 -4.691 1.00 0.43 C ATOM 804 O TYR A 60 11.135 2.685 -3.552 1.00 0.46 O ATOM 805 CB TYR A 60 11.413 0.078 -4.829 1.00 0.58 C ATOM 806 CG TYR A 60 10.773 -1.299 -4.643 1.00 0.61 C ATOM 807 CD1 TYR A 60 9.606 -1.624 -5.304 1.00 0.90 C ATOM 808 CD2 TYR A 60 11.353 -2.236 -3.811 1.00 0.73 C ATOM 809 CE1 TYR A 60 9.027 -2.865 -5.135 1.00 1.06 C ATOM 810 CE2 TYR A 60 10.774 -3.477 -3.643 1.00 0.80 C ATOM 811 CZ TYR A 60 9.606 -3.801 -4.303 1.00 0.89 C ATOM 812 OH TYR A 60 9.027 -5.042 -4.134 1.00 1.08 O ATOM 0 H TYR A 60 10.914 1.095 -7.203 1.00 0.52 H new ATOM 0 HA TYR A 60 9.404 0.822 -4.638 1.00 0.51 H new ATOM 0 HB2 TYR A 60 12.149 0.045 -5.633 1.00 0.58 H new ATOM 0 HB3 TYR A 60 11.944 0.371 -3.923 1.00 0.58 H new ATOM 0 HD1 TYR A 60 9.142 -0.901 -5.959 1.00 0.90 H new ATOM 0 HD2 TYR A 60 12.267 -1.996 -3.288 1.00 0.73 H new ATOM 0 HE1 TYR A 60 8.113 -3.106 -5.658 1.00 1.06 H new ATOM 0 HE2 TYR A 60 11.239 -4.201 -2.990 1.00 0.80 H new ATOM 0 HH TYR A 60 9.569 -5.574 -3.515 1.00 1.08 H new ATOM 822 N VAL A 61 10.713 3.463 -5.567 1.00 0.42 N ATOM 823 CA VAL A 61 11.125 4.842 -5.177 1.00 0.38 C ATOM 824 C VAL A 61 10.099 5.845 -5.696 1.00 0.41 C ATOM 825 O VAL A 61 9.255 5.526 -6.510 1.00 0.58 O ATOM 826 CB VAL A 61 12.498 5.169 -5.771 1.00 0.37 C ATOM 827 CG1 VAL A 61 12.481 4.917 -7.280 1.00 0.65 C ATOM 828 CG2 VAL A 61 12.845 6.634 -5.511 1.00 0.48 C ATOM 0 H VAL A 61 10.407 3.359 -6.534 1.00 0.42 H new ATOM 0 HA VAL A 61 11.182 4.901 -4.090 1.00 0.38 H new ATOM 0 HB VAL A 61 13.246 4.531 -5.300 1.00 0.37 H new ATOM 0 HG11 VAL A 61 13.460 5.151 -7.699 1.00 0.65 H new ATOM 0 HG12 VAL A 61 12.245 3.870 -7.471 1.00 0.65 H new ATOM 0 HG13 VAL A 61 11.726 5.550 -7.746 1.00 0.65 H new ATOM 0 HG21 VAL A 61 13.823 6.857 -5.937 1.00 0.48 H new ATOM 0 HG22 VAL A 61 12.093 7.274 -5.973 1.00 0.48 H new ATOM 0 HG23 VAL A 61 12.867 6.818 -4.437 1.00 0.48 H new ATOM 838 N ALA A 62 10.169 7.056 -5.230 1.00 0.46 N ATOM 839 CA ALA A 62 9.200 8.091 -5.691 1.00 0.51 C ATOM 840 C ALA A 62 9.730 9.486 -5.333 1.00 0.57 C ATOM 841 O ALA A 62 10.228 9.692 -4.244 1.00 0.62 O ATOM 842 CB ALA A 62 7.852 7.867 -5.002 1.00 0.56 C ATOM 0 H ALA A 62 10.856 7.378 -4.548 1.00 0.46 H new ATOM 0 HA ALA A 62 9.075 8.017 -6.771 1.00 0.51 H new ATOM 0 HB1 ALA A 62 7.142 8.623 -5.338 1.00 0.56 H new ATOM 0 HB2 ALA A 62 7.474 6.876 -5.255 1.00 0.56 H new ATOM 0 HB3 ALA A 62 7.978 7.942 -3.922 1.00 0.56 H new ATOM 848 N PRO A 63 9.609 10.406 -6.261 1.00 0.70 N ATOM 849 CA PRO A 63 10.073 11.790 -6.056 1.00 0.85 C ATOM 850 C PRO A 63 9.293 12.444 -4.912 1.00 0.94 C ATOM 851 O PRO A 63 8.296 13.106 -5.126 1.00 1.15 O ATOM 852 CB PRO A 63 9.782 12.505 -7.382 1.00 1.04 C ATOM 853 CG PRO A 63 9.112 11.479 -8.333 1.00 1.03 C ATOM 854 CD PRO A 63 9.009 10.142 -7.582 1.00 0.81 C ATOM 0 HA PRO A 63 11.129 11.838 -5.789 1.00 0.85 H new ATOM 0 HB2 PRO A 63 9.127 13.361 -7.219 1.00 1.04 H new ATOM 0 HB3 PRO A 63 10.704 12.888 -7.820 1.00 1.04 H new ATOM 0 HG2 PRO A 63 8.123 11.826 -8.634 1.00 1.03 H new ATOM 0 HG3 PRO A 63 9.699 11.362 -9.244 1.00 1.03 H new ATOM 0 HD2 PRO A 63 7.972 9.820 -7.488 1.00 0.81 H new ATOM 0 HD3 PRO A 63 9.543 9.350 -8.108 1.00 0.81 H new ATOM 862 N SER A 64 9.737 12.265 -3.699 1.00 1.04 N ATOM 863 CA SER A 64 9.020 12.876 -2.544 1.00 1.20 C ATOM 864 C SER A 64 7.515 12.658 -2.708 1.00 2.11 C ATOM 865 O SER A 64 6.874 13.511 -3.301 1.00 2.86 O ATOM 866 CB SER A 64 9.315 14.377 -2.496 1.00 1.67 C ATOM 867 OG SER A 64 8.181 15.065 -1.991 1.00 2.33 O ATOM 868 OXT SER A 64 7.028 11.643 -2.237 1.00 2.66 O ATOM 0 H SER A 64 10.566 11.722 -3.457 1.00 1.04 H new ATOM 0 HA SER A 64 9.357 12.410 -1.618 1.00 1.20 H new ATOM 0 HB2 SER A 64 10.182 14.568 -1.863 1.00 1.67 H new ATOM 0 HB3 SER A 64 9.561 14.742 -3.493 1.00 1.67 H new ATOM 0 HG SER A 64 7.455 15.026 -2.649 1.00 2.33 H new TER 874 SER A 64 END