USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 403 hydrogens (0 hets) HEADER HORMONE/GROWTH FACTOR 19-APR-01 1IP0 TITLE NMR STRUCTURE OF HUMAN BETACELLULIN-2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BETACELLULIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 62-111; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PBO41 KEYWDS EGF-LIKE FOLD, HORMONE/GROWTH FACTOR COMPLEX EXPDTA SOLUTION NMR AUTHOR K.MIURA,H.DOURA,T.AIZAWA,H.TADA,M.SENO,H.YAMADA,K.KAWANO REVDAT 3 24-FEB-09 1IP0 1 VERSN REVDAT 2 14-JAN-03 1IP0 1 REMARK REVDAT 1 31-JUL-02 1IP0 0 JRNL AUTH K.MIURA,H.DOURA,T.AIZAWA,H.TADA,M.SENO,H.YAMADA, JRNL AUTH 2 K.KAWANO JRNL TITL SOLUTION STRUCTURE OF BETACELLULIN, A NEW MEMBER JRNL TITL 2 OF EGF-FAMILY LIGANDS. JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 294 1040 2002 JRNL REFN ISSN 0006-291X JRNL PMID 12074582 JRNL DOI 10.1016/S0006-291X(02)00585-5 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 538 RESTRAINTS, 461 ARE NOE-DERIVED DISTANCE CONSTRAINTS, REMARK 3 41 DIHEDRAL ANGLE RESTRAINTS,36 DISTANCE RESTRAINTS FROM REMARK 3 HYDROGEN BONDS. REMARK 4 REMARK 4 1IP0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-APR-01. REMARK 100 THE RCSB ID CODE IS RCSB005134. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 298 REMARK 210 PH : 3.5; 3.5 REMARK 210 IONIC STRENGTH : 0.28; 0.28 REMARK 210 PRESSURE : 1ATM; 1ATM REMARK 210 SAMPLE CONTENTS : 2.0MM BETACELLULIN-2, 1.0% REMARK 210 ACETATE BUFFER, 90% H2O, 10% REMARK 210 D2O; 2.0MM BETACELLULIN-2, REMARK 210 1.0% ACETATE BUFFER, 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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: 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 LYS A 2 -56.32 -139.06 REMARK 500 HIS A 4 66.07 -103.10 REMARK 500 PHE A 5 -157.48 -119.13 REMARK 500 LYS A 13 53.42 -90.39 REMARK 500 LYS A 18 54.21 -103.87 REMARK 500 GLN A 28 97.67 -38.45 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 1 0.31 SIDE_CHAIN REMARK 500 ARG A 7 0.32 SIDE_CHAIN REMARK 500 ARG A 20 0.32 SIDE_CHAIN REMARK 500 ARG A 22 0.32 SIDE_CHAIN REMARK 500 ARG A 42 0.32 SIDE_CHAIN REMARK 500 ARG A 45 0.32 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4990 RELATED DB: BMRB REMARK 900 ASSIGNMENT TABLE OF BETACELLULIN-2 REMARK 900 RELATED ID: 1IOX RELATED DB: PDB REMARK 900 1IOX IS THE ENSEMBLE OF 40 STRUCTURES DBREF 1IP0 A 1 50 UNP P35070 BTC_HUMAN 62 111 SEQRES 1 A 50 ARG LYS GLY HIS PHE SER ARG CYS PRO LYS GLN TYR LYS SEQRES 2 A 50 HIS TYR CYS ILE LYS GLY ARG CYS ARG PHE VAL VAL ALA SEQRES 3 A 50 GLU GLN THR PRO SER CYS VAL CYS ASP GLU GLY TYR ILE SEQRES 4 A 50 GLY ALA ARG CYS GLU ARG VAL ASP LEU PHE TYR HELIX 1 1 PRO A 9 LYS A 13 5 5 SHEET 1 A 3 SER A 6 ARG A 7 0 SHEET 2 A 3 GLY A 19 VAL A 24 -1 N PHE A 23 O SER A 6 SHEET 3 A 3 THR A 29 CYS A 34 -1 O THR A 29 N VAL A 24 SHEET 1 B 2 TYR A 38 ILE A 39 0 SHEET 2 B 2 ARG A 45 VAL A 46 -1 O ARG A 45 N ILE A 39 SSBOND *** CYS A 8 CYS A 21 1555 1555 2.59 SSBOND *** CYS A 16 CYS A 32 1555 1555 2.57 SSBOND *** CYS A 34 CYS A 43 1555 1555 2.57 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 16 CYS SG : rot -176:sc= -6.28! USER MOD Set 1.2: A 32 CYS SG : rot -164:sc= -6.16! USER MOD Set 1.3: A 34 CYS SG : rot -141:sc= -6.35! USER MOD Set 1.4: A 43 CYS SG : rot -122:sc= -6.89! USER MOD Set 2.1: A 8 CYS SG : rot 132:sc= -5.93! USER MOD Set 2.2: A 15 TYR OH : rot 85:sc= 1.31 USER MOD Set 2.3: A 21 CYS SG : rot -115:sc= -4.43! USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot -160:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.0062) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= -0.976 (180deg=-1.02) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 82:sc= 0.831 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.254 4.315 -17.315 1.00 4.89 N ATOM 2 CA ARG A 1 -9.014 5.764 -17.598 1.00 4.45 C ATOM 3 C ARG A 1 -7.788 6.264 -16.820 1.00 3.54 C ATOM 4 O ARG A 1 -6.799 6.664 -17.405 1.00 3.76 O ATOM 5 CB ARG A 1 -10.284 6.487 -17.129 1.00 5.06 C ATOM 6 CG ARG A 1 -11.216 6.723 -18.322 1.00 5.80 C ATOM 7 CD ARG A 1 -10.702 7.901 -19.158 1.00 6.54 C ATOM 8 NE ARG A 1 -11.113 9.126 -18.410 1.00 7.14 N ATOM 9 CZ ARG A 1 -11.377 10.230 -19.059 1.00 7.72 C ATOM 10 NH1 ARG A 1 -10.400 10.950 -19.550 1.00 8.23 N ATOM 11 NH2 ARG A 1 -12.618 10.615 -19.215 1.00 8.05 N ATOM 0 H1 ARG A 1 -10.086 3.990 -17.848 1.00 4.89 H new ATOM 0 H2 ARG A 1 -8.421 3.762 -17.603 1.00 4.89 H new ATOM 0 H3 ARG A 1 -9.422 4.183 -16.297 1.00 4.89 H new ATOM 0 HA ARG A 1 -8.814 5.945 -18.654 1.00 4.45 H new ATOM 0 HB2 ARG A 1 -10.793 5.893 -16.370 1.00 5.06 H new ATOM 0 HB3 ARG A 1 -10.022 7.439 -16.666 1.00 5.06 H new ATOM 0 HG2 ARG A 1 -11.269 5.825 -18.937 1.00 5.80 H new ATOM 0 HG3 ARG A 1 -12.227 6.929 -17.970 1.00 5.80 H new ATOM 0 HD2 ARG A 1 -9.619 7.857 -19.275 1.00 6.54 H new ATOM 0 HD3 ARG A 1 -11.132 7.889 -20.160 1.00 6.54 H new ATOM 0 HE ARG A 1 -11.188 9.102 -17.393 1.00 7.14 H new ATOM 0 HH11 ARG A 1 -9.433 10.650 -19.426 1.00 8.23 H new ATOM 0 HH12 ARG A 1 -10.606 11.811 -20.056 1.00 8.23 H new ATOM 0 HH21 ARG A 1 -13.378 10.054 -18.830 1.00 8.05 H new ATOM 0 HH22 ARG A 1 -12.825 11.476 -19.721 1.00 8.05 H new ATOM 27 N LYS A 2 -7.850 6.246 -15.509 1.00 3.07 N ATOM 28 CA LYS A 2 -6.692 6.720 -14.686 1.00 2.75 C ATOM 29 C LYS A 2 -6.483 5.793 -13.481 1.00 2.24 C ATOM 30 O LYS A 2 -5.413 5.246 -13.290 1.00 2.77 O ATOM 31 CB LYS A 2 -7.081 8.130 -14.224 1.00 3.52 C ATOM 32 CG LYS A 2 -6.625 9.161 -15.263 1.00 4.19 C ATOM 33 CD LYS A 2 -7.829 9.640 -16.082 1.00 5.03 C ATOM 34 CE LYS A 2 -8.587 10.720 -15.301 1.00 5.78 C ATOM 35 NZ LYS A 2 -9.233 11.573 -16.341 1.00 6.34 N ATOM 0 H LYS A 2 -8.655 5.923 -14.973 1.00 3.07 H new ATOM 0 HA LYS A 2 -5.758 6.721 -15.249 1.00 2.75 H new ATOM 0 HB2 LYS A 2 -8.160 8.192 -14.086 1.00 3.52 H new ATOM 0 HB3 LYS A 2 -6.623 8.346 -13.259 1.00 3.52 H new ATOM 0 HG2 LYS A 2 -6.152 10.008 -14.765 1.00 4.19 H new ATOM 0 HG3 LYS A 2 -5.877 8.720 -15.922 1.00 4.19 H new ATOM 0 HD2 LYS A 2 -7.495 10.037 -17.040 1.00 5.03 H new ATOM 0 HD3 LYS A 2 -8.491 8.802 -16.298 1.00 5.03 H new ATOM 0 HE2 LYS A 2 -9.330 10.278 -14.637 1.00 5.78 H new ATOM 0 HE3 LYS A 2 -7.910 11.304 -14.678 1.00 5.78 H new ATOM 0 HZ1 LYS A 2 -9.770 12.335 -15.880 1.00 6.34 H new ATOM 0 HZ2 LYS A 2 -8.502 11.987 -16.954 1.00 6.34 H new ATOM 0 HZ3 LYS A 2 -9.878 10.993 -16.915 1.00 6.34 H new ATOM 49 N GLY A 3 -7.499 5.615 -12.670 1.00 1.86 N ATOM 50 CA GLY A 3 -7.371 4.726 -11.477 1.00 1.76 C ATOM 51 C GLY A 3 -8.742 4.561 -10.818 1.00 1.35 C ATOM 52 O GLY A 3 -8.996 5.099 -9.756 1.00 2.00 O ATOM 0 H GLY A 3 -8.414 6.050 -12.786 1.00 1.86 H new ATOM 0 HA2 GLY A 3 -6.979 3.754 -11.775 1.00 1.76 H new ATOM 0 HA3 GLY A 3 -6.662 5.152 -10.767 1.00 1.76 H new ATOM 56 N HIS A 4 -9.629 3.828 -11.448 1.00 0.96 N ATOM 57 CA HIS A 4 -10.994 3.629 -10.871 1.00 1.25 C ATOM 58 C HIS A 4 -11.108 2.234 -10.237 1.00 1.08 C ATOM 59 O HIS A 4 -11.857 1.389 -10.694 1.00 1.24 O ATOM 60 CB HIS A 4 -11.948 3.775 -12.064 1.00 1.79 C ATOM 61 CG HIS A 4 -13.247 4.387 -11.608 1.00 2.45 C ATOM 62 ND1 HIS A 4 -13.864 5.414 -12.305 1.00 3.20 N ATOM 63 CD2 HIS A 4 -14.060 4.124 -10.533 1.00 3.19 C ATOM 64 CE1 HIS A 4 -14.995 5.729 -11.648 1.00 4.01 C ATOM 65 NE2 HIS A 4 -15.162 4.972 -10.560 1.00 4.05 N ATOM 0 H HIS A 4 -9.465 3.359 -12.339 1.00 0.96 H new ATOM 0 HA HIS A 4 -11.222 4.344 -10.081 1.00 1.25 H new ATOM 0 HB2 HIS A 4 -11.491 4.399 -12.832 1.00 1.79 H new ATOM 0 HB3 HIS A 4 -12.133 2.800 -12.514 1.00 1.79 H new ATOM 0 HD2 HIS A 4 -13.872 3.372 -9.781 1.00 3.19 H new ATOM 0 HE1 HIS A 4 -15.684 6.500 -11.962 1.00 4.01 H new ATOM 0 HE2 HIS A 4 -15.932 5.008 -9.892 1.00 4.05 H new ATOM 73 N PHE A 5 -10.369 1.992 -9.180 1.00 0.88 N ATOM 74 CA PHE A 5 -10.427 0.657 -8.502 1.00 0.75 C ATOM 75 C PHE A 5 -10.900 0.827 -7.051 1.00 0.74 C ATOM 76 O PHE A 5 -11.538 1.808 -6.711 1.00 0.86 O ATOM 77 CB PHE A 5 -8.990 0.114 -8.542 1.00 0.71 C ATOM 78 CG PHE A 5 -8.465 0.140 -9.960 1.00 0.78 C ATOM 79 CD1 PHE A 5 -8.984 -0.739 -10.917 1.00 0.83 C ATOM 80 CD2 PHE A 5 -7.461 1.047 -10.313 1.00 0.93 C ATOM 81 CE1 PHE A 5 -8.497 -0.712 -12.228 1.00 0.91 C ATOM 82 CE2 PHE A 5 -6.973 1.076 -11.624 1.00 1.01 C ATOM 83 CZ PHE A 5 -7.491 0.196 -12.582 1.00 0.95 C ATOM 0 H PHE A 5 -9.727 2.662 -8.757 1.00 0.88 H new ATOM 0 HA PHE A 5 -11.125 -0.023 -8.991 1.00 0.75 H new ATOM 0 HB2 PHE A 5 -8.348 0.714 -7.897 1.00 0.71 H new ATOM 0 HB3 PHE A 5 -8.967 -0.905 -8.156 1.00 0.71 H new ATOM 0 HD1 PHE A 5 -9.760 -1.438 -10.644 1.00 0.83 H new ATOM 0 HD2 PHE A 5 -7.062 1.725 -9.573 1.00 0.93 H new ATOM 0 HE1 PHE A 5 -8.896 -1.391 -12.967 1.00 0.91 H new ATOM 0 HE2 PHE A 5 -6.198 1.776 -11.897 1.00 1.01 H new ATOM 0 HZ PHE A 5 -7.115 0.217 -13.594 1.00 0.95 H new ATOM 93 N SER A 6 -10.590 -0.117 -6.194 1.00 0.65 N ATOM 94 CA SER A 6 -11.018 -0.009 -4.765 1.00 0.66 C ATOM 95 C SER A 6 -9.795 0.200 -3.867 1.00 0.58 C ATOM 96 O SER A 6 -8.856 -0.575 -3.892 1.00 0.59 O ATOM 97 CB SER A 6 -11.704 -1.338 -4.441 1.00 0.73 C ATOM 98 OG SER A 6 -12.892 -1.457 -5.215 1.00 1.16 O ATOM 0 H SER A 6 -10.059 -0.957 -6.424 1.00 0.65 H new ATOM 0 HA SER A 6 -11.687 0.836 -4.600 1.00 0.66 H new ATOM 0 HB2 SER A 6 -11.032 -2.169 -4.656 1.00 0.73 H new ATOM 0 HB3 SER A 6 -11.942 -1.387 -3.379 1.00 0.73 H new ATOM 0 HG SER A 6 -13.486 -2.118 -4.803 1.00 1.16 H new ATOM 104 N ARG A 7 -9.804 1.243 -3.075 1.00 0.59 N ATOM 105 CA ARG A 7 -8.646 1.514 -2.168 1.00 0.57 C ATOM 106 C ARG A 7 -8.734 0.626 -0.921 1.00 0.55 C ATOM 107 O ARG A 7 -9.805 0.392 -0.390 1.00 0.74 O ATOM 108 CB ARG A 7 -8.770 2.993 -1.789 1.00 0.65 C ATOM 109 CG ARG A 7 -7.415 3.520 -1.306 1.00 1.30 C ATOM 110 CD ARG A 7 -7.192 4.934 -1.852 1.00 1.89 C ATOM 111 NE ARG A 7 -7.899 5.835 -0.896 1.00 2.25 N ATOM 112 CZ ARG A 7 -7.378 6.991 -0.579 1.00 2.86 C ATOM 113 NH1 ARG A 7 -6.567 7.083 0.444 1.00 3.30 N ATOM 114 NH2 ARG A 7 -7.669 8.053 -1.285 1.00 3.53 N ATOM 0 H ARG A 7 -10.565 1.920 -3.017 1.00 0.59 H new ATOM 0 HA ARG A 7 -7.689 1.299 -2.644 1.00 0.57 H new ATOM 0 HB2 ARG A 7 -9.110 3.571 -2.648 1.00 0.65 H new ATOM 0 HB3 ARG A 7 -9.518 3.116 -1.006 1.00 0.65 H new ATOM 0 HG2 ARG A 7 -7.384 3.530 -0.216 1.00 1.30 H new ATOM 0 HG3 ARG A 7 -6.616 2.859 -1.641 1.00 1.30 H new ATOM 0 HD2 ARG A 7 -6.130 5.173 -1.907 1.00 1.89 H new ATOM 0 HD3 ARG A 7 -7.594 5.035 -2.860 1.00 1.89 H new ATOM 0 HE ARG A 7 -8.790 5.549 -0.489 1.00 2.25 H new ATOM 0 HH11 ARG A 7 -6.342 6.253 0.993 1.00 3.30 H new ATOM 0 HH12 ARG A 7 -6.160 7.985 0.692 1.00 3.30 H new ATOM 0 HH21 ARG A 7 -8.302 7.978 -2.082 1.00 3.53 H new ATOM 0 HH22 ARG A 7 -7.263 8.956 -1.039 1.00 3.53 H new ATOM 128 N CYS A 8 -7.616 0.128 -0.454 1.00 0.51 N ATOM 129 CA CYS A 8 -7.628 -0.750 0.757 1.00 0.53 C ATOM 130 C CYS A 8 -7.713 0.104 2.032 1.00 0.58 C ATOM 131 O CYS A 8 -6.890 0.976 2.245 1.00 0.59 O ATOM 132 CB CYS A 8 -6.306 -1.521 0.711 1.00 0.56 C ATOM 133 SG CYS A 8 -6.428 -2.866 -0.497 1.00 1.12 S ATOM 0 H CYS A 8 -6.694 0.292 -0.859 1.00 0.51 H new ATOM 0 HA CYS A 8 -8.486 -1.422 0.768 1.00 0.53 H new ATOM 0 HB2 CYS A 8 -5.491 -0.849 0.441 1.00 0.56 H new ATOM 0 HB3 CYS A 8 -6.074 -1.924 1.697 1.00 0.56 H new ATOM 0 HG CYS A 8 -5.388 -2.844 -1.277 1.00 1.12 H new ATOM 139 N PRO A 9 -8.713 -0.175 2.841 1.00 0.67 N ATOM 140 CA PRO A 9 -8.907 0.581 4.106 1.00 0.78 C ATOM 141 C PRO A 9 -7.901 0.127 5.174 1.00 0.73 C ATOM 142 O PRO A 9 -7.393 -0.980 5.130 1.00 0.65 O ATOM 143 CB PRO A 9 -10.331 0.222 4.523 1.00 0.92 C ATOM 144 CG PRO A 9 -10.607 -1.105 3.887 1.00 0.89 C ATOM 145 CD PRO A 9 -9.747 -1.204 2.653 1.00 0.75 C ATOM 0 HA PRO A 9 -8.755 1.654 3.985 1.00 0.78 H new ATOM 0 HB2 PRO A 9 -10.420 0.164 5.608 1.00 0.92 H new ATOM 0 HB3 PRO A 9 -11.042 0.976 4.184 1.00 0.92 H new ATOM 0 HG2 PRO A 9 -10.380 -1.916 4.579 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -11.662 -1.194 3.627 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -9.306 -2.196 2.555 1.00 0.75 H new ATOM 0 HD3 PRO A 9 -10.328 -1.022 1.749 1.00 0.75 H new ATOM 153 N LYS A 10 -7.622 0.975 6.137 1.00 0.83 N ATOM 154 CA LYS A 10 -6.656 0.604 7.225 1.00 0.83 C ATOM 155 C LYS A 10 -7.141 -0.647 7.972 1.00 0.85 C ATOM 156 O LYS A 10 -6.346 -1.455 8.416 1.00 0.82 O ATOM 157 CB LYS A 10 -6.628 1.809 8.170 1.00 1.01 C ATOM 158 CG LYS A 10 -5.482 2.744 7.777 1.00 1.71 C ATOM 159 CD LYS A 10 -5.366 3.871 8.807 1.00 2.15 C ATOM 160 CE LYS A 10 -3.892 4.242 8.999 1.00 2.86 C ATOM 161 NZ LYS A 10 -3.905 5.491 9.813 1.00 3.47 N ATOM 0 H LYS A 10 -8.022 1.910 6.217 1.00 0.83 H new ATOM 0 HA LYS A 10 -5.668 0.374 6.827 1.00 0.83 H new ATOM 0 HB2 LYS A 10 -7.578 2.342 8.124 1.00 1.01 H new ATOM 0 HB3 LYS A 10 -6.500 1.474 9.199 1.00 1.01 H new ATOM 0 HG2 LYS A 10 -4.546 2.187 7.724 1.00 1.71 H new ATOM 0 HG3 LYS A 10 -5.662 3.160 6.786 1.00 1.71 H new ATOM 0 HD2 LYS A 10 -5.930 4.742 8.473 1.00 2.15 H new ATOM 0 HD3 LYS A 10 -5.799 3.556 9.756 1.00 2.15 H new ATOM 0 HE2 LYS A 10 -3.349 3.446 9.508 1.00 2.86 H new ATOM 0 HE3 LYS A 10 -3.398 4.402 8.040 1.00 2.86 H new ATOM 0 HZ1 LYS A 10 -2.928 5.804 9.984 1.00 3.47 H new ATOM 0 HZ2 LYS A 10 -4.422 6.234 9.301 1.00 3.47 H new ATOM 0 HZ3 LYS A 10 -4.374 5.307 10.723 1.00 3.47 H new ATOM 175 N GLN A 11 -8.439 -0.813 8.104 1.00 0.95 N ATOM 176 CA GLN A 11 -8.989 -2.014 8.812 1.00 1.04 C ATOM 177 C GLN A 11 -8.562 -3.306 8.097 1.00 0.92 C ATOM 178 O GLN A 11 -8.355 -4.325 8.726 1.00 1.05 O ATOM 179 CB GLN A 11 -10.512 -1.847 8.757 1.00 1.21 C ATOM 180 CG GLN A 11 -11.170 -2.750 9.805 1.00 1.78 C ATOM 181 CD GLN A 11 -12.676 -2.831 9.539 1.00 2.32 C ATOM 182 OE1 GLN A 11 -13.140 -3.748 8.890 1.00 2.89 O ATOM 183 NE2 GLN A 11 -13.465 -1.905 10.017 1.00 2.94 N ATOM 0 H GLN A 11 -9.142 -0.165 7.750 1.00 0.95 H new ATOM 0 HA GLN A 11 -8.622 -2.087 9.836 1.00 1.04 H new ATOM 0 HB2 GLN A 11 -10.780 -0.806 8.940 1.00 1.21 H new ATOM 0 HB3 GLN A 11 -10.879 -2.101 7.763 1.00 1.21 H new ATOM 0 HG2 GLN A 11 -10.730 -3.747 9.769 1.00 1.78 H new ATOM 0 HG3 GLN A 11 -10.988 -2.357 10.805 1.00 1.78 H new ATOM 0 HE21 GLN A 11 -13.076 -1.135 10.562 1.00 2.94 H new ATOM 0 HE22 GLN A 11 -14.469 -1.952 9.845 1.00 2.94 H new ATOM 192 N TYR A 12 -8.426 -3.269 6.790 1.00 0.77 N ATOM 193 CA TYR A 12 -8.009 -4.495 6.040 1.00 0.73 C ATOM 194 C TYR A 12 -6.524 -4.428 5.638 1.00 0.59 C ATOM 195 O TYR A 12 -6.026 -5.310 4.964 1.00 0.59 O ATOM 196 CB TYR A 12 -8.901 -4.522 4.796 1.00 0.79 C ATOM 197 CG TYR A 12 -10.129 -5.354 5.080 1.00 0.96 C ATOM 198 CD1 TYR A 12 -10.028 -6.749 5.138 1.00 1.10 C ATOM 199 CD2 TYR A 12 -11.365 -4.731 5.287 1.00 1.09 C ATOM 200 CE1 TYR A 12 -11.165 -7.521 5.403 1.00 1.32 C ATOM 201 CE2 TYR A 12 -12.502 -5.503 5.553 1.00 1.28 C ATOM 202 CZ TYR A 12 -12.401 -6.899 5.611 1.00 1.38 C ATOM 203 OH TYR A 12 -13.522 -7.661 5.874 1.00 1.61 O ATOM 0 H TYR A 12 -8.586 -2.443 6.213 1.00 0.77 H new ATOM 0 HA TYR A 12 -8.118 -5.393 6.648 1.00 0.73 H new ATOM 0 HB2 TYR A 12 -9.191 -3.508 4.520 1.00 0.79 H new ATOM 0 HB3 TYR A 12 -8.353 -4.938 3.951 1.00 0.79 H new ATOM 0 HD1 TYR A 12 -9.074 -7.229 4.978 1.00 1.10 H new ATOM 0 HD2 TYR A 12 -11.442 -3.655 5.242 1.00 1.09 H new ATOM 0 HE1 TYR A 12 -11.088 -8.597 5.447 1.00 1.32 H new ATOM 0 HE2 TYR A 12 -13.456 -5.023 5.713 1.00 1.28 H new ATOM 0 HH TYR A 12 -14.297 -7.073 5.994 1.00 1.61 H new ATOM 213 N LYS A 13 -5.811 -3.400 6.047 1.00 0.55 N ATOM 214 CA LYS A 13 -4.362 -3.295 5.688 1.00 0.49 C ATOM 215 C LYS A 13 -3.495 -3.969 6.765 1.00 0.49 C ATOM 216 O LYS A 13 -2.561 -3.383 7.285 1.00 0.52 O ATOM 217 CB LYS A 13 -4.076 -1.789 5.614 1.00 0.59 C ATOM 218 CG LYS A 13 -4.149 -1.320 4.158 1.00 0.74 C ATOM 219 CD LYS A 13 -4.478 0.176 4.110 1.00 0.91 C ATOM 220 CE LYS A 13 -3.272 0.990 4.593 1.00 1.35 C ATOM 221 NZ LYS A 13 -3.668 2.417 4.416 1.00 1.59 N ATOM 0 H LYS A 13 -6.172 -2.632 6.613 1.00 0.55 H new ATOM 0 HA LYS A 13 -4.132 -3.794 4.747 1.00 0.49 H new ATOM 0 HB2 LYS A 13 -4.799 -1.242 6.219 1.00 0.59 H new ATOM 0 HB3 LYS A 13 -3.089 -1.576 6.026 1.00 0.59 H new ATOM 0 HG2 LYS A 13 -3.199 -1.509 3.657 1.00 0.74 H new ATOM 0 HG3 LYS A 13 -4.910 -1.886 3.622 1.00 0.74 H new ATOM 0 HD2 LYS A 13 -4.741 0.467 3.093 1.00 0.91 H new ATOM 0 HD3 LYS A 13 -5.345 0.387 4.736 1.00 0.91 H new ATOM 0 HE2 LYS A 13 -3.042 0.772 5.636 1.00 1.35 H new ATOM 0 HE3 LYS A 13 -2.380 0.754 4.013 1.00 1.35 H new ATOM 0 HZ1 LYS A 13 -2.891 3.034 4.726 1.00 1.59 H new ATOM 0 HZ2 LYS A 13 -3.874 2.598 3.413 1.00 1.59 H new ATOM 0 HZ3 LYS A 13 -4.516 2.615 4.985 1.00 1.59 H new ATOM 235 N HIS A 14 -3.778 -5.210 7.087 1.00 0.51 N ATOM 236 CA HIS A 14 -2.962 -5.919 8.125 1.00 0.57 C ATOM 237 C HIS A 14 -1.709 -6.520 7.479 1.00 0.55 C ATOM 238 O HIS A 14 -0.736 -6.809 8.151 1.00 0.61 O ATOM 239 CB HIS A 14 -3.867 -7.031 8.668 1.00 0.64 C ATOM 240 CG HIS A 14 -4.834 -6.461 9.671 1.00 0.76 C ATOM 241 ND1 HIS A 14 -6.201 -6.667 9.578 1.00 1.34 N ATOM 242 CD2 HIS A 14 -4.646 -5.696 10.797 1.00 1.38 C ATOM 243 CE1 HIS A 14 -6.778 -6.039 10.619 1.00 1.25 C ATOM 244 NE2 HIS A 14 -5.875 -5.431 11.393 1.00 1.23 N ATOM 0 H HIS A 14 -4.534 -5.760 6.679 1.00 0.51 H new ATOM 0 HA HIS A 14 -2.631 -5.247 8.917 1.00 0.57 H new ATOM 0 HB2 HIS A 14 -4.413 -7.500 7.849 1.00 0.64 H new ATOM 0 HB3 HIS A 14 -3.262 -7.809 9.134 1.00 0.64 H new ATOM 0 HD2 HIS A 14 -3.690 -5.353 11.164 1.00 1.38 H new ATOM 0 HE1 HIS A 14 -7.842 -6.028 10.806 1.00 1.25 H new ATOM 0 HE2 HIS A 14 -6.049 -4.889 12.239 1.00 1.23 H new ATOM 252 N TYR A 15 -1.713 -6.666 6.176 1.00 0.49 N ATOM 253 CA TYR A 15 -0.504 -7.201 5.474 1.00 0.50 C ATOM 254 C TYR A 15 0.529 -6.074 5.279 1.00 0.47 C ATOM 255 O TYR A 15 1.664 -6.330 4.924 1.00 0.50 O ATOM 256 CB TYR A 15 -0.983 -7.746 4.108 1.00 0.49 C ATOM 257 CG TYR A 15 -1.947 -6.783 3.436 1.00 0.43 C ATOM 258 CD1 TYR A 15 -1.492 -5.552 2.947 1.00 0.40 C ATOM 259 CD2 TYR A 15 -3.300 -7.126 3.313 1.00 0.46 C ATOM 260 CE1 TYR A 15 -2.389 -4.666 2.338 1.00 0.40 C ATOM 261 CE2 TYR A 15 -4.196 -6.239 2.706 1.00 0.45 C ATOM 262 CZ TYR A 15 -3.740 -5.009 2.220 1.00 0.43 C ATOM 263 OH TYR A 15 -4.625 -4.133 1.629 1.00 0.47 O ATOM 0 H TYR A 15 -2.500 -6.438 5.569 1.00 0.49 H new ATOM 0 HA TYR A 15 -0.025 -7.990 6.053 1.00 0.50 H new ATOM 0 HB2 TYR A 15 -0.123 -7.915 3.460 1.00 0.49 H new ATOM 0 HB3 TYR A 15 -1.469 -8.711 4.250 1.00 0.49 H new ATOM 0 HD1 TYR A 15 -0.449 -5.286 3.040 1.00 0.40 H new ATOM 0 HD2 TYR A 15 -3.652 -8.076 3.687 1.00 0.46 H new ATOM 0 HE1 TYR A 15 -2.038 -3.718 1.959 1.00 0.40 H new ATOM 0 HE2 TYR A 15 -5.239 -6.504 2.613 1.00 0.45 H new ATOM 0 HH TYR A 15 -4.604 -4.253 0.657 1.00 0.47 H new ATOM 273 N CYS A 16 0.148 -4.828 5.515 1.00 0.44 N ATOM 274 CA CYS A 16 1.114 -3.698 5.345 1.00 0.46 C ATOM 275 C CYS A 16 0.840 -2.610 6.389 1.00 0.50 C ATOM 276 O CYS A 16 -0.203 -1.980 6.380 1.00 0.65 O ATOM 277 CB CYS A 16 0.864 -3.162 3.932 1.00 0.44 C ATOM 278 SG CYS A 16 1.911 -4.052 2.753 1.00 0.51 S ATOM 0 H CYS A 16 -0.787 -4.555 5.816 1.00 0.44 H new ATOM 0 HA CYS A 16 2.148 -4.017 5.479 1.00 0.46 H new ATOM 0 HB2 CYS A 16 -0.186 -3.284 3.666 1.00 0.44 H new ATOM 0 HB3 CYS A 16 1.081 -2.094 3.893 1.00 0.44 H new ATOM 0 HG CYS A 16 1.753 -3.547 1.565 1.00 0.51 H new ATOM 284 N ILE A 17 1.767 -2.388 7.291 1.00 0.46 N ATOM 285 CA ILE A 17 1.561 -1.341 8.341 1.00 0.54 C ATOM 286 C ILE A 17 1.666 0.060 7.713 1.00 0.54 C ATOM 287 O ILE A 17 0.697 0.794 7.675 1.00 0.63 O ATOM 288 CB ILE A 17 2.673 -1.579 9.376 1.00 0.61 C ATOM 289 CG1 ILE A 17 2.416 -2.897 10.128 1.00 0.66 C ATOM 290 CG2 ILE A 17 2.714 -0.419 10.377 1.00 0.77 C ATOM 291 CD1 ILE A 17 1.033 -2.872 10.788 1.00 1.44 C ATOM 0 H ILE A 17 2.656 -2.886 7.345 1.00 0.46 H new ATOM 0 HA ILE A 17 0.576 -1.401 8.804 1.00 0.54 H new ATOM 0 HB ILE A 17 3.629 -1.640 8.857 1.00 0.61 H new ATOM 0 HG12 ILE A 17 2.481 -3.737 9.436 1.00 0.66 H new ATOM 0 HG13 ILE A 17 3.185 -3.047 10.885 1.00 0.66 H new ATOM 0 HG21 ILE A 17 3.504 -0.596 11.107 1.00 0.77 H new ATOM 0 HG22 ILE A 17 2.911 0.513 9.847 1.00 0.77 H new ATOM 0 HG23 ILE A 17 1.755 -0.348 10.891 1.00 0.77 H new ATOM 0 HD11 ILE A 17 0.865 -3.811 11.316 1.00 1.44 H new ATOM 0 HD12 ILE A 17 0.982 -2.044 11.495 1.00 1.44 H new ATOM 0 HD13 ILE A 17 0.267 -2.744 10.023 1.00 1.44 H new ATOM 303 N LYS A 18 2.823 0.431 7.211 1.00 0.52 N ATOM 304 CA LYS A 18 2.968 1.782 6.576 1.00 0.57 C ATOM 305 C LYS A 18 2.988 1.646 5.041 1.00 0.53 C ATOM 306 O LYS A 18 3.891 2.112 4.366 1.00 0.55 O ATOM 307 CB LYS A 18 4.286 2.363 7.126 1.00 0.64 C ATOM 308 CG LYS A 18 5.498 1.619 6.546 1.00 0.71 C ATOM 309 CD LYS A 18 6.683 1.729 7.510 1.00 0.78 C ATOM 310 CE LYS A 18 7.137 3.190 7.610 1.00 1.39 C ATOM 311 NZ LYS A 18 6.994 3.546 9.051 1.00 1.77 N ATOM 0 H LYS A 18 3.668 -0.140 7.214 1.00 0.52 H new ATOM 0 HA LYS A 18 2.134 2.444 6.809 1.00 0.57 H new ATOM 0 HB2 LYS A 18 4.352 3.422 6.878 1.00 0.64 H new ATOM 0 HB3 LYS A 18 4.295 2.289 8.213 1.00 0.64 H new ATOM 0 HG2 LYS A 18 5.248 0.571 6.380 1.00 0.71 H new ATOM 0 HG3 LYS A 18 5.765 2.040 5.577 1.00 0.71 H new ATOM 0 HD2 LYS A 18 6.398 1.359 8.495 1.00 0.78 H new ATOM 0 HD3 LYS A 18 7.506 1.106 7.161 1.00 0.78 H new ATOM 0 HE2 LYS A 18 8.168 3.306 7.276 1.00 1.39 H new ATOM 0 HE3 LYS A 18 6.524 3.837 6.982 1.00 1.39 H new ATOM 0 HZ1 LYS A 18 7.206 4.556 9.182 1.00 1.77 H new ATOM 0 HZ2 LYS A 18 6.020 3.353 9.361 1.00 1.77 H new ATOM 0 HZ3 LYS A 18 7.656 2.978 9.616 1.00 1.77 H new ATOM 325 N GLY A 19 1.984 1.007 4.488 1.00 0.52 N ATOM 326 CA GLY A 19 1.921 0.832 3.008 1.00 0.49 C ATOM 327 C GLY A 19 0.458 0.762 2.555 1.00 0.52 C ATOM 328 O GLY A 19 -0.373 0.156 3.205 1.00 0.64 O ATOM 0 H GLY A 19 1.204 0.599 5.003 1.00 0.52 H new ATOM 0 HA2 GLY A 19 2.425 1.662 2.513 1.00 0.49 H new ATOM 0 HA3 GLY A 19 2.445 -0.079 2.718 1.00 0.49 H new ATOM 332 N ARG A 20 0.146 1.374 1.438 1.00 0.56 N ATOM 333 CA ARG A 20 -1.261 1.353 0.919 1.00 0.59 C ATOM 334 C ARG A 20 -1.468 0.136 0.007 1.00 0.57 C ATOM 335 O ARG A 20 -0.566 -0.654 -0.194 1.00 0.81 O ATOM 336 CB ARG A 20 -1.406 2.653 0.116 1.00 0.70 C ATOM 337 CG ARG A 20 -1.353 3.854 1.062 1.00 1.47 C ATOM 338 CD ARG A 20 -0.906 5.093 0.282 1.00 1.96 C ATOM 339 NE ARG A 20 -0.876 6.195 1.286 1.00 2.46 N ATOM 340 CZ ARG A 20 -1.103 7.425 0.909 1.00 2.84 C ATOM 341 NH1 ARG A 20 -0.127 8.149 0.424 1.00 3.37 N ATOM 342 NH2 ARG A 20 -2.306 7.929 1.015 1.00 3.27 N ATOM 0 H ARG A 20 0.808 1.890 0.859 1.00 0.56 H new ATOM 0 HA ARG A 20 -1.997 1.282 1.720 1.00 0.59 H new ATOM 0 HB2 ARG A 20 -0.609 2.725 -0.624 1.00 0.70 H new ATOM 0 HB3 ARG A 20 -2.349 2.650 -0.431 1.00 0.70 H new ATOM 0 HG2 ARG A 20 -2.333 4.024 1.507 1.00 1.47 H new ATOM 0 HG3 ARG A 20 -0.661 3.656 1.881 1.00 1.47 H new ATOM 0 HD2 ARG A 20 0.075 4.943 -0.168 1.00 1.96 H new ATOM 0 HD3 ARG A 20 -1.597 5.318 -0.530 1.00 1.96 H new ATOM 0 HE ARG A 20 -0.679 5.989 2.265 1.00 2.46 H new ATOM 0 HH11 ARG A 20 0.809 7.753 0.341 1.00 3.37 H new ATOM 0 HH12 ARG A 20 -0.302 9.110 0.129 1.00 3.37 H new ATOM 0 HH21 ARG A 20 -3.065 7.362 1.392 1.00 3.27 H new ATOM 0 HH22 ARG A 20 -2.484 8.889 0.721 1.00 3.27 H new ATOM 356 N CYS A 21 -2.651 -0.025 -0.542 1.00 0.48 N ATOM 357 CA CYS A 21 -2.913 -1.193 -1.439 1.00 0.47 C ATOM 358 C CYS A 21 -4.109 -0.908 -2.358 1.00 0.43 C ATOM 359 O CYS A 21 -5.107 -0.349 -1.940 1.00 0.53 O ATOM 360 CB CYS A 21 -3.217 -2.358 -0.490 1.00 0.51 C ATOM 361 SG CYS A 21 -4.124 -3.657 -1.372 1.00 0.71 S ATOM 0 H CYS A 21 -3.444 0.602 -0.406 1.00 0.48 H new ATOM 0 HA CYS A 21 -2.068 -1.411 -2.092 1.00 0.47 H new ATOM 0 HB2 CYS A 21 -2.288 -2.761 -0.087 1.00 0.51 H new ATOM 0 HB3 CYS A 21 -3.805 -2.004 0.357 1.00 0.51 H new ATOM 0 HG CYS A 21 -5.316 -3.774 -0.867 1.00 0.71 H new ATOM 367 N ARG A 22 -4.013 -1.300 -3.605 1.00 0.44 N ATOM 368 CA ARG A 22 -5.135 -1.072 -4.562 1.00 0.46 C ATOM 369 C ARG A 22 -5.735 -2.419 -4.984 1.00 0.43 C ATOM 370 O ARG A 22 -5.111 -3.196 -5.687 1.00 0.52 O ATOM 371 CB ARG A 22 -4.506 -0.357 -5.762 1.00 0.56 C ATOM 372 CG ARG A 22 -5.591 0.401 -6.534 1.00 1.24 C ATOM 373 CD ARG A 22 -5.137 1.845 -6.780 1.00 1.65 C ATOM 374 NE ARG A 22 -4.428 1.822 -8.094 1.00 1.96 N ATOM 375 CZ ARG A 22 -4.000 2.938 -8.624 1.00 2.43 C ATOM 376 NH1 ARG A 22 -2.822 3.406 -8.299 1.00 3.10 N ATOM 377 NH2 ARG A 22 -4.750 3.586 -9.479 1.00 2.88 N ATOM 0 H ARG A 22 -3.200 -1.771 -4.001 1.00 0.44 H new ATOM 0 HA ARG A 22 -5.941 -0.482 -4.126 1.00 0.46 H new ATOM 0 HB2 ARG A 22 -3.736 0.335 -5.423 1.00 0.56 H new ATOM 0 HB3 ARG A 22 -4.019 -1.081 -6.415 1.00 0.56 H new ATOM 0 HG2 ARG A 22 -5.789 -0.095 -7.484 1.00 1.24 H new ATOM 0 HG3 ARG A 22 -6.524 0.394 -5.971 1.00 1.24 H new ATOM 0 HD2 ARG A 22 -5.988 2.525 -6.805 1.00 1.65 H new ATOM 0 HD3 ARG A 22 -4.477 2.190 -5.984 1.00 1.65 H new ATOM 0 HE ARG A 22 -4.278 0.937 -8.578 1.00 1.96 H new ATOM 0 HH11 ARG A 22 -2.238 2.900 -7.633 1.00 3.10 H new ATOM 0 HH12 ARG A 22 -2.487 4.277 -8.712 1.00 3.10 H new ATOM 0 HH21 ARG A 22 -5.668 3.220 -9.732 1.00 2.88 H new ATOM 0 HH22 ARG A 22 -4.416 4.457 -9.893 1.00 2.88 H new ATOM 391 N PHE A 23 -6.941 -2.700 -4.555 1.00 0.41 N ATOM 392 CA PHE A 23 -7.592 -3.993 -4.925 1.00 0.41 C ATOM 393 C PHE A 23 -8.525 -3.785 -6.123 1.00 0.44 C ATOM 394 O PHE A 23 -9.504 -3.068 -6.038 1.00 0.49 O ATOM 395 CB PHE A 23 -8.392 -4.416 -3.685 1.00 0.43 C ATOM 396 CG PHE A 23 -8.549 -5.923 -3.663 1.00 0.46 C ATOM 397 CD1 PHE A 23 -9.153 -6.584 -4.743 1.00 0.49 C ATOM 398 CD2 PHE A 23 -8.091 -6.658 -2.562 1.00 0.49 C ATOM 399 CE1 PHE A 23 -9.296 -7.976 -4.721 1.00 0.55 C ATOM 400 CE2 PHE A 23 -8.236 -8.051 -2.542 1.00 0.56 C ATOM 401 CZ PHE A 23 -8.838 -8.710 -3.621 1.00 0.59 C ATOM 0 H PHE A 23 -7.503 -2.088 -3.963 1.00 0.41 H new ATOM 0 HA PHE A 23 -6.865 -4.753 -5.212 1.00 0.41 H new ATOM 0 HB2 PHE A 23 -7.883 -4.081 -2.781 1.00 0.43 H new ATOM 0 HB3 PHE A 23 -9.372 -3.939 -3.694 1.00 0.43 H new ATOM 0 HD1 PHE A 23 -9.508 -6.018 -5.592 1.00 0.49 H new ATOM 0 HD2 PHE A 23 -7.626 -6.151 -1.729 1.00 0.49 H new ATOM 0 HE1 PHE A 23 -9.760 -8.484 -5.553 1.00 0.55 H new ATOM 0 HE2 PHE A 23 -7.883 -8.618 -1.693 1.00 0.56 H new ATOM 0 HZ PHE A 23 -8.949 -9.784 -3.604 1.00 0.59 H new ATOM 411 N VAL A 24 -8.232 -4.414 -7.235 1.00 0.46 N ATOM 412 CA VAL A 24 -9.108 -4.263 -8.438 1.00 0.52 C ATOM 413 C VAL A 24 -10.240 -5.299 -8.369 1.00 0.55 C ATOM 414 O VAL A 24 -9.995 -6.495 -8.360 1.00 0.56 O ATOM 415 CB VAL A 24 -8.196 -4.517 -9.646 1.00 0.56 C ATOM 416 CG1 VAL A 24 -8.990 -4.327 -10.942 1.00 0.65 C ATOM 417 CG2 VAL A 24 -7.022 -3.529 -9.624 1.00 0.58 C ATOM 0 H VAL A 24 -7.425 -5.025 -7.361 1.00 0.46 H new ATOM 0 HA VAL A 24 -9.571 -3.279 -8.503 1.00 0.52 H new ATOM 0 HB VAL A 24 -7.816 -5.537 -9.597 1.00 0.56 H new ATOM 0 HG11 VAL A 24 -8.339 -4.508 -11.797 1.00 0.65 H new ATOM 0 HG12 VAL A 24 -9.823 -5.030 -10.965 1.00 0.65 H new ATOM 0 HG13 VAL A 24 -9.374 -3.308 -10.988 1.00 0.65 H new ATOM 0 HG21 VAL A 24 -6.376 -3.712 -10.483 1.00 0.58 H new ATOM 0 HG22 VAL A 24 -7.404 -2.509 -9.668 1.00 0.58 H new ATOM 0 HG23 VAL A 24 -6.451 -3.663 -8.706 1.00 0.58 H new ATOM 427 N VAL A 25 -11.472 -4.842 -8.299 1.00 0.60 N ATOM 428 CA VAL A 25 -12.637 -5.785 -8.205 1.00 0.65 C ATOM 429 C VAL A 25 -12.994 -6.357 -9.585 1.00 0.70 C ATOM 430 O VAL A 25 -13.028 -7.561 -9.760 1.00 0.71 O ATOM 431 CB VAL A 25 -13.795 -4.946 -7.643 1.00 0.72 C ATOM 432 CG1 VAL A 25 -15.073 -5.790 -7.600 1.00 0.80 C ATOM 433 CG2 VAL A 25 -13.450 -4.483 -6.224 1.00 0.71 C ATOM 0 H VAL A 25 -11.721 -3.853 -8.303 1.00 0.60 H new ATOM 0 HA VAL A 25 -12.412 -6.641 -7.569 1.00 0.65 H new ATOM 0 HB VAL A 25 -13.953 -4.079 -8.285 1.00 0.72 H new ATOM 0 HG11 VAL A 25 -15.891 -5.191 -7.201 1.00 0.80 H new ATOM 0 HG12 VAL A 25 -15.324 -6.122 -8.607 1.00 0.80 H new ATOM 0 HG13 VAL A 25 -14.914 -6.659 -6.961 1.00 0.80 H new ATOM 0 HG21 VAL A 25 -14.272 -3.888 -5.826 1.00 0.71 H new ATOM 0 HG22 VAL A 25 -13.289 -5.352 -5.587 1.00 0.71 H new ATOM 0 HG23 VAL A 25 -12.543 -3.879 -6.249 1.00 0.71 H new ATOM 443 N ALA A 26 -13.262 -5.511 -10.563 1.00 0.76 N ATOM 444 CA ALA A 26 -13.613 -6.023 -11.933 1.00 0.83 C ATOM 445 C ALA A 26 -12.560 -7.044 -12.377 1.00 0.80 C ATOM 446 O ALA A 26 -12.873 -8.180 -12.684 1.00 0.85 O ATOM 447 CB ALA A 26 -13.598 -4.794 -12.848 1.00 0.89 C ATOM 0 H ALA A 26 -13.252 -4.495 -10.470 1.00 0.76 H new ATOM 0 HA ALA A 26 -14.583 -6.520 -11.958 1.00 0.83 H new ATOM 0 HB1 ALA A 26 -13.846 -5.095 -13.866 1.00 0.89 H new ATOM 0 HB2 ALA A 26 -14.331 -4.069 -12.495 1.00 0.89 H new ATOM 0 HB3 ALA A 26 -12.606 -4.343 -12.835 1.00 0.89 H new ATOM 453 N GLU A 27 -11.312 -6.651 -12.364 1.00 0.77 N ATOM 454 CA GLU A 27 -10.213 -7.588 -12.730 1.00 0.78 C ATOM 455 C GLU A 27 -9.481 -7.974 -11.441 1.00 0.71 C ATOM 456 O GLU A 27 -8.608 -7.263 -10.989 1.00 0.67 O ATOM 457 CB GLU A 27 -9.301 -6.796 -13.677 1.00 0.82 C ATOM 458 CG GLU A 27 -9.060 -7.604 -14.955 1.00 1.22 C ATOM 459 CD GLU A 27 -8.154 -6.811 -15.901 1.00 1.70 C ATOM 460 OE1 GLU A 27 -6.947 -6.883 -15.733 1.00 2.23 O ATOM 461 OE2 GLU A 27 -8.682 -6.146 -16.777 1.00 2.35 O ATOM 0 H GLU A 27 -11.007 -5.711 -12.113 1.00 0.77 H new ATOM 0 HA GLU A 27 -10.556 -8.504 -13.212 1.00 0.78 H new ATOM 0 HB2 GLU A 27 -9.759 -5.838 -13.922 1.00 0.82 H new ATOM 0 HB3 GLU A 27 -8.352 -6.580 -13.187 1.00 0.82 H new ATOM 0 HG2 GLU A 27 -8.599 -8.561 -14.711 1.00 1.22 H new ATOM 0 HG3 GLU A 27 -10.010 -7.823 -15.443 1.00 1.22 H new ATOM 468 N GLN A 28 -9.872 -9.076 -10.834 1.00 0.73 N ATOM 469 CA GLN A 28 -9.249 -9.528 -9.538 1.00 0.71 C ATOM 470 C GLN A 28 -7.734 -9.273 -9.511 1.00 0.69 C ATOM 471 O GLN A 28 -6.954 -10.049 -10.034 1.00 0.77 O ATOM 472 CB GLN A 28 -9.546 -11.030 -9.460 1.00 0.81 C ATOM 473 CG GLN A 28 -9.435 -11.502 -8.008 1.00 1.39 C ATOM 474 CD GLN A 28 -10.318 -12.736 -7.802 1.00 1.90 C ATOM 475 OE1 GLN A 28 -11.420 -12.630 -7.300 1.00 2.51 O ATOM 476 NE2 GLN A 28 -9.880 -13.911 -8.170 1.00 2.52 N ATOM 0 H GLN A 28 -10.606 -9.690 -11.186 1.00 0.73 H new ATOM 0 HA GLN A 28 -9.655 -8.977 -8.690 1.00 0.71 H new ATOM 0 HB2 GLN A 28 -10.546 -11.233 -9.843 1.00 0.81 H new ATOM 0 HB3 GLN A 28 -8.846 -11.582 -10.087 1.00 0.81 H new ATOM 0 HG2 GLN A 28 -8.398 -11.740 -7.770 1.00 1.39 H new ATOM 0 HG3 GLN A 28 -9.742 -10.705 -7.331 1.00 1.39 H new ATOM 0 HE21 GLN A 28 -8.956 -14.002 -8.591 1.00 2.52 H new ATOM 0 HE22 GLN A 28 -10.463 -14.737 -8.036 1.00 2.52 H new ATOM 485 N THR A 29 -7.317 -8.184 -8.902 1.00 0.62 N ATOM 486 CA THR A 29 -5.855 -7.870 -8.837 1.00 0.63 C ATOM 487 C THR A 29 -5.520 -7.142 -7.522 1.00 0.56 C ATOM 488 O THR A 29 -5.461 -5.925 -7.481 1.00 0.54 O ATOM 489 CB THR A 29 -5.576 -6.969 -10.053 1.00 0.68 C ATOM 490 OG1 THR A 29 -5.862 -7.678 -11.254 1.00 0.87 O ATOM 491 CG2 THR A 29 -4.105 -6.541 -10.056 1.00 0.74 C ATOM 0 H THR A 29 -7.926 -7.503 -8.449 1.00 0.62 H new ATOM 0 HA THR A 29 -5.241 -8.771 -8.859 1.00 0.63 H new ATOM 0 HB THR A 29 -6.211 -6.085 -9.992 1.00 0.68 H new ATOM 0 HG1 THR A 29 -6.825 -7.644 -11.433 1.00 0.87 H new ATOM 0 HG21 THR A 29 -3.913 -5.903 -10.919 1.00 0.74 H new ATOM 0 HG22 THR A 29 -3.885 -5.990 -9.142 1.00 0.74 H new ATOM 0 HG23 THR A 29 -3.469 -7.425 -10.109 1.00 0.74 H new ATOM 499 N PRO A 30 -5.299 -7.920 -6.486 1.00 0.56 N ATOM 500 CA PRO A 30 -4.948 -7.349 -5.163 1.00 0.53 C ATOM 501 C PRO A 30 -3.464 -6.954 -5.144 1.00 0.58 C ATOM 502 O PRO A 30 -2.591 -7.803 -5.115 1.00 0.80 O ATOM 503 CB PRO A 30 -5.224 -8.497 -4.194 1.00 0.58 C ATOM 504 CG PRO A 30 -5.101 -9.748 -5.009 1.00 0.64 C ATOM 505 CD PRO A 30 -5.361 -9.388 -6.452 1.00 0.62 C ATOM 0 HA PRO A 30 -5.510 -6.449 -4.912 1.00 0.53 H new ATOM 0 HB2 PRO A 30 -4.511 -8.494 -3.369 1.00 0.58 H new ATOM 0 HB3 PRO A 30 -6.218 -8.410 -3.756 1.00 0.58 H new ATOM 0 HG2 PRO A 30 -4.107 -10.181 -4.897 1.00 0.64 H new ATOM 0 HG3 PRO A 30 -5.815 -10.498 -4.668 1.00 0.64 H new ATOM 0 HD2 PRO A 30 -4.615 -9.831 -7.112 1.00 0.62 H new ATOM 0 HD3 PRO A 30 -6.334 -9.751 -6.782 1.00 0.62 H new ATOM 513 N SER A 31 -3.172 -5.675 -5.175 1.00 0.49 N ATOM 514 CA SER A 31 -1.742 -5.231 -5.173 1.00 0.56 C ATOM 515 C SER A 31 -1.475 -4.266 -4.014 1.00 0.52 C ATOM 516 O SER A 31 -2.152 -3.268 -3.861 1.00 0.64 O ATOM 517 CB SER A 31 -1.545 -4.523 -6.515 1.00 0.64 C ATOM 518 OG SER A 31 -1.505 -5.492 -7.555 1.00 1.49 O ATOM 0 H SER A 31 -3.860 -4.922 -5.202 1.00 0.49 H new ATOM 0 HA SER A 31 -1.056 -6.069 -5.045 1.00 0.56 H new ATOM 0 HB2 SER A 31 -2.358 -3.818 -6.690 1.00 0.64 H new ATOM 0 HB3 SER A 31 -0.620 -3.947 -6.503 1.00 0.64 H new ATOM 0 HG SER A 31 -1.381 -5.042 -8.417 1.00 1.49 H new ATOM 524 N CYS A 32 -0.487 -4.555 -3.202 1.00 0.50 N ATOM 525 CA CYS A 32 -0.165 -3.655 -2.052 1.00 0.48 C ATOM 526 C CYS A 32 1.103 -2.844 -2.352 1.00 0.54 C ATOM 527 O CYS A 32 2.132 -3.391 -2.706 1.00 0.75 O ATOM 528 CB CYS A 32 0.059 -4.587 -0.856 1.00 0.53 C ATOM 529 SG CYS A 32 0.624 -3.624 0.571 1.00 1.39 S ATOM 0 H CYS A 32 0.111 -5.377 -3.287 1.00 0.50 H new ATOM 0 HA CYS A 32 -0.962 -2.937 -1.858 1.00 0.48 H new ATOM 0 HB2 CYS A 32 -0.866 -5.109 -0.611 1.00 0.53 H new ATOM 0 HB3 CYS A 32 0.797 -5.348 -1.109 1.00 0.53 H new ATOM 0 HG CYS A 32 1.137 -4.424 1.459 1.00 1.39 H new ATOM 535 N VAL A 33 1.032 -1.544 -2.203 1.00 0.54 N ATOM 536 CA VAL A 33 2.224 -0.679 -2.464 1.00 0.61 C ATOM 537 C VAL A 33 2.657 0.003 -1.159 1.00 0.58 C ATOM 538 O VAL A 33 1.949 0.833 -0.619 1.00 0.78 O ATOM 539 CB VAL A 33 1.755 0.358 -3.494 1.00 0.70 C ATOM 540 CG1 VAL A 33 2.887 1.349 -3.777 1.00 0.83 C ATOM 541 CG2 VAL A 33 1.365 -0.350 -4.796 1.00 0.79 C ATOM 0 H VAL A 33 0.194 -1.042 -1.910 1.00 0.54 H new ATOM 0 HA VAL A 33 3.080 -1.244 -2.833 1.00 0.61 H new ATOM 0 HB VAL A 33 0.892 0.893 -3.097 1.00 0.70 H new ATOM 0 HG11 VAL A 33 2.552 2.085 -4.508 1.00 0.83 H new ATOM 0 HG12 VAL A 33 3.166 1.857 -2.853 1.00 0.83 H new ATOM 0 HG13 VAL A 33 3.750 0.813 -4.171 1.00 0.83 H new ATOM 0 HG21 VAL A 33 1.032 0.388 -5.526 1.00 0.79 H new ATOM 0 HG22 VAL A 33 2.227 -0.887 -5.190 1.00 0.79 H new ATOM 0 HG23 VAL A 33 0.557 -1.055 -4.599 1.00 0.79 H new ATOM 551 N CYS A 34 3.813 -0.346 -0.649 1.00 0.53 N ATOM 552 CA CYS A 34 4.296 0.272 0.628 1.00 0.53 C ATOM 553 C CYS A 34 4.895 1.660 0.368 1.00 0.56 C ATOM 554 O CYS A 34 5.209 2.008 -0.756 1.00 0.61 O ATOM 555 CB CYS A 34 5.371 -0.681 1.156 1.00 0.54 C ATOM 556 SG CYS A 34 4.600 -2.228 1.698 1.00 0.60 S ATOM 0 H CYS A 34 4.444 -1.033 -1.062 1.00 0.53 H new ATOM 0 HA CYS A 34 3.483 0.409 1.341 1.00 0.53 H new ATOM 0 HB2 CYS A 34 6.106 -0.883 0.377 1.00 0.54 H new ATOM 0 HB3 CYS A 34 5.905 -0.219 1.986 1.00 0.54 H new ATOM 0 HG CYS A 34 5.185 -2.648 2.780 1.00 0.60 H new ATOM 562 N ASP A 35 5.055 2.453 1.404 1.00 0.57 N ATOM 563 CA ASP A 35 5.637 3.823 1.225 1.00 0.63 C ATOM 564 C ASP A 35 7.051 3.725 0.635 1.00 0.63 C ATOM 565 O ASP A 35 7.864 2.942 1.082 1.00 0.61 O ATOM 566 CB ASP A 35 5.677 4.436 2.630 1.00 0.65 C ATOM 567 CG ASP A 35 4.409 5.264 2.862 1.00 0.84 C ATOM 568 OD1 ASP A 35 3.377 4.670 3.134 1.00 1.50 O ATOM 569 OD2 ASP A 35 4.491 6.478 2.763 1.00 1.35 O ATOM 0 H ASP A 35 4.808 2.211 2.363 1.00 0.57 H new ATOM 0 HA ASP A 35 5.048 4.432 0.539 1.00 0.63 H new ATOM 0 HB2 ASP A 35 5.752 3.649 3.380 1.00 0.65 H new ATOM 0 HB3 ASP A 35 6.560 5.065 2.739 1.00 0.65 H new ATOM 574 N GLU A 36 7.341 4.510 -0.375 1.00 0.71 N ATOM 575 CA GLU A 36 8.698 4.461 -1.015 1.00 0.76 C ATOM 576 C GLU A 36 9.816 4.582 0.034 1.00 0.73 C ATOM 577 O GLU A 36 10.804 3.873 -0.023 1.00 0.75 O ATOM 578 CB GLU A 36 8.732 5.658 -1.971 1.00 0.89 C ATOM 579 CG GLU A 36 9.747 5.395 -3.088 1.00 1.57 C ATOM 580 CD GLU A 36 9.674 6.520 -4.124 1.00 2.15 C ATOM 581 OE1 GLU A 36 10.364 7.511 -3.945 1.00 2.69 O ATOM 582 OE2 GLU A 36 8.929 6.372 -5.079 1.00 2.74 O ATOM 0 H GLU A 36 6.696 5.185 -0.786 1.00 0.71 H new ATOM 0 HA GLU A 36 8.862 3.514 -1.529 1.00 0.76 H new ATOM 0 HB2 GLU A 36 7.742 5.824 -2.397 1.00 0.89 H new ATOM 0 HB3 GLU A 36 9.001 6.563 -1.427 1.00 0.89 H new ATOM 0 HG2 GLU A 36 10.753 5.335 -2.672 1.00 1.57 H new ATOM 0 HG3 GLU A 36 9.540 4.436 -3.563 1.00 1.57 H new ATOM 589 N GLY A 37 9.667 5.474 0.986 1.00 0.74 N ATOM 590 CA GLY A 37 10.717 5.648 2.036 1.00 0.77 C ATOM 591 C GLY A 37 10.422 4.758 3.253 1.00 0.68 C ATOM 592 O GLY A 37 10.584 5.184 4.380 1.00 0.72 O ATOM 0 H GLY A 37 8.860 6.090 1.079 1.00 0.74 H new ATOM 0 HA2 GLY A 37 11.695 5.397 1.624 1.00 0.77 H new ATOM 0 HA3 GLY A 37 10.760 6.692 2.345 1.00 0.77 H new ATOM 596 N TYR A 38 9.994 3.532 3.045 1.00 0.59 N ATOM 597 CA TYR A 38 9.698 2.632 4.206 1.00 0.53 C ATOM 598 C TYR A 38 10.739 1.500 4.297 1.00 0.54 C ATOM 599 O TYR A 38 11.520 1.286 3.387 1.00 0.59 O ATOM 600 CB TYR A 38 8.280 2.087 3.937 1.00 0.47 C ATOM 601 CG TYR A 38 8.337 0.716 3.290 1.00 0.44 C ATOM 602 CD1 TYR A 38 8.949 0.544 2.040 1.00 0.50 C ATOM 603 CD2 TYR A 38 7.779 -0.383 3.949 1.00 0.42 C ATOM 604 CE1 TYR A 38 9.002 -0.726 1.454 1.00 0.53 C ATOM 605 CE2 TYR A 38 7.833 -1.653 3.364 1.00 0.45 C ATOM 606 CZ TYR A 38 8.444 -1.825 2.117 1.00 0.51 C ATOM 607 OH TYR A 38 8.497 -3.079 1.542 1.00 0.59 O ATOM 0 H TYR A 38 9.838 3.119 2.126 1.00 0.59 H new ATOM 0 HA TYR A 38 9.747 3.155 5.161 1.00 0.53 H new ATOM 0 HB2 TYR A 38 7.726 2.028 4.874 1.00 0.47 H new ATOM 0 HB3 TYR A 38 7.739 2.776 3.289 1.00 0.47 H new ATOM 0 HD1 TYR A 38 9.380 1.392 1.529 1.00 0.50 H new ATOM 0 HD2 TYR A 38 7.306 -0.252 4.911 1.00 0.42 H new ATOM 0 HE1 TYR A 38 9.473 -0.858 0.491 1.00 0.53 H new ATOM 0 HE2 TYR A 38 7.403 -2.501 3.875 1.00 0.45 H new ATOM 0 HH TYR A 38 8.065 -3.729 2.134 1.00 0.59 H new ATOM 617 N ILE A 39 10.747 0.774 5.392 1.00 0.53 N ATOM 618 CA ILE A 39 11.723 -0.352 5.559 1.00 0.59 C ATOM 619 C ILE A 39 11.048 -1.519 6.299 1.00 0.61 C ATOM 620 O ILE A 39 10.075 -1.334 7.006 1.00 0.63 O ATOM 621 CB ILE A 39 12.878 0.226 6.399 1.00 0.65 C ATOM 622 CG1 ILE A 39 13.586 1.342 5.620 1.00 0.70 C ATOM 623 CG2 ILE A 39 13.890 -0.881 6.718 1.00 0.77 C ATOM 624 CD1 ILE A 39 14.614 2.029 6.523 1.00 1.14 C ATOM 0 H ILE A 39 10.116 0.914 6.181 1.00 0.53 H new ATOM 0 HA ILE A 39 12.078 -0.736 4.603 1.00 0.59 H new ATOM 0 HB ILE A 39 12.470 0.631 7.325 1.00 0.65 H new ATOM 0 HG12 ILE A 39 14.079 0.928 4.740 1.00 0.70 H new ATOM 0 HG13 ILE A 39 12.857 2.069 5.264 1.00 0.70 H new ATOM 0 HG21 ILE A 39 14.705 -0.468 7.312 1.00 0.77 H new ATOM 0 HG22 ILE A 39 13.397 -1.674 7.280 1.00 0.77 H new ATOM 0 HG23 ILE A 39 14.288 -1.289 5.789 1.00 0.77 H new ATOM 0 HD11 ILE A 39 15.115 2.821 5.967 1.00 1.14 H new ATOM 0 HD12 ILE A 39 14.109 2.457 7.389 1.00 1.14 H new ATOM 0 HD13 ILE A 39 15.351 1.298 6.857 1.00 1.14 H new ATOM 636 N GLY A 40 11.560 -2.718 6.145 1.00 0.71 N ATOM 637 CA GLY A 40 10.956 -3.896 6.844 1.00 0.78 C ATOM 638 C GLY A 40 10.062 -4.684 5.878 1.00 0.79 C ATOM 639 O GLY A 40 9.554 -4.150 4.908 1.00 0.82 O ATOM 0 H GLY A 40 12.371 -2.931 5.564 1.00 0.71 H new ATOM 0 HA2 GLY A 40 11.744 -4.542 7.231 1.00 0.78 H new ATOM 0 HA3 GLY A 40 10.371 -3.560 7.700 1.00 0.78 H new ATOM 643 N ALA A 41 9.865 -5.955 6.147 1.00 0.85 N ATOM 644 CA ALA A 41 9.002 -6.799 5.259 1.00 0.89 C ATOM 645 C ALA A 41 7.521 -6.446 5.457 1.00 0.80 C ATOM 646 O ALA A 41 6.771 -6.343 4.504 1.00 0.86 O ATOM 647 CB ALA A 41 9.271 -8.242 5.691 1.00 1.03 C ATOM 0 H ALA A 41 10.267 -6.445 6.946 1.00 0.85 H new ATOM 0 HA ALA A 41 9.226 -6.641 4.204 1.00 0.89 H new ATOM 0 HB1 ALA A 41 8.673 -8.921 5.084 1.00 1.03 H new ATOM 0 HB2 ALA A 41 10.328 -8.471 5.557 1.00 1.03 H new ATOM 0 HB3 ALA A 41 9.004 -8.363 6.741 1.00 1.03 H new ATOM 653 N ARG A 42 7.099 -6.250 6.686 1.00 0.74 N ATOM 654 CA ARG A 42 5.668 -5.893 6.948 1.00 0.69 C ATOM 655 C ARG A 42 5.500 -4.364 7.025 1.00 0.55 C ATOM 656 O ARG A 42 4.579 -3.867 7.652 1.00 0.53 O ATOM 657 CB ARG A 42 5.337 -6.544 8.296 1.00 0.80 C ATOM 658 CG ARG A 42 5.159 -8.053 8.105 1.00 1.10 C ATOM 659 CD ARG A 42 5.309 -8.765 9.453 1.00 1.61 C ATOM 660 NE ARG A 42 5.169 -10.216 9.141 1.00 1.90 N ATOM 661 CZ ARG A 42 4.148 -10.890 9.602 1.00 2.40 C ATOM 662 NH1 ARG A 42 3.029 -10.924 8.925 1.00 3.04 N ATOM 663 NH2 ARG A 42 4.248 -11.532 10.738 1.00 2.91 N ATOM 0 H ARG A 42 7.685 -6.322 7.518 1.00 0.74 H new ATOM 0 HA ARG A 42 5.005 -6.240 6.155 1.00 0.69 H new ATOM 0 HB2 ARG A 42 6.136 -6.349 9.012 1.00 0.80 H new ATOM 0 HB3 ARG A 42 4.426 -6.109 8.708 1.00 0.80 H new ATOM 0 HG2 ARG A 42 4.178 -8.262 7.679 1.00 1.10 H new ATOM 0 HG3 ARG A 42 5.899 -8.430 7.399 1.00 1.10 H new ATOM 0 HD2 ARG A 42 6.276 -8.551 9.907 1.00 1.61 H new ATOM 0 HD3 ARG A 42 4.546 -8.438 10.159 1.00 1.61 H new ATOM 0 HE ARG A 42 5.871 -10.684 8.567 1.00 1.90 H new ATOM 0 HH11 ARG A 42 2.954 -10.425 8.039 1.00 3.04 H new ATOM 0 HH12 ARG A 42 2.232 -11.450 9.284 1.00 3.04 H new ATOM 0 HH21 ARG A 42 5.122 -11.506 11.263 1.00 2.91 H new ATOM 0 HH22 ARG A 42 3.452 -12.058 11.098 1.00 2.91 H new ATOM 677 N CYS A 43 6.381 -3.620 6.382 1.00 0.51 N ATOM 678 CA CYS A 43 6.295 -2.123 6.395 1.00 0.43 C ATOM 679 C CYS A 43 6.312 -1.597 7.839 1.00 0.49 C ATOM 680 O CYS A 43 5.428 -0.875 8.258 1.00 0.57 O ATOM 681 CB CYS A 43 4.971 -1.781 5.690 1.00 0.41 C ATOM 682 SG CYS A 43 4.783 -2.792 4.199 1.00 0.49 S ATOM 0 H CYS A 43 7.163 -3.995 5.844 1.00 0.51 H new ATOM 0 HA CYS A 43 7.142 -1.659 5.890 1.00 0.43 H new ATOM 0 HB2 CYS A 43 4.134 -1.956 6.366 1.00 0.41 H new ATOM 0 HB3 CYS A 43 4.952 -0.723 5.427 1.00 0.41 H new ATOM 0 HG CYS A 43 4.652 -2.017 3.163 1.00 0.49 H new ATOM 688 N GLU A 44 7.316 -1.959 8.602 1.00 0.55 N ATOM 689 CA GLU A 44 7.394 -1.491 10.023 1.00 0.65 C ATOM 690 C GLU A 44 8.450 -0.386 10.182 1.00 0.65 C ATOM 691 O GLU A 44 8.185 0.647 10.769 1.00 0.74 O ATOM 692 CB GLU A 44 7.788 -2.732 10.829 1.00 0.78 C ATOM 693 CG GLU A 44 7.065 -2.716 12.178 1.00 1.57 C ATOM 694 CD GLU A 44 7.240 -4.070 12.868 1.00 2.00 C ATOM 695 OE1 GLU A 44 8.258 -4.257 13.515 1.00 2.53 O ATOM 696 OE2 GLU A 44 6.352 -4.898 12.741 1.00 2.48 O ATOM 0 H GLU A 44 8.085 -2.558 8.302 1.00 0.55 H new ATOM 0 HA GLU A 44 6.450 -1.064 10.360 1.00 0.65 H new ATOM 0 HB2 GLU A 44 7.529 -3.635 10.276 1.00 0.78 H new ATOM 0 HB3 GLU A 44 8.867 -2.751 10.983 1.00 0.78 H new ATOM 0 HG2 GLU A 44 7.465 -1.921 12.807 1.00 1.57 H new ATOM 0 HG3 GLU A 44 6.006 -2.505 12.032 1.00 1.57 H new ATOM 703 N ARG A 45 9.640 -0.594 9.667 1.00 0.64 N ATOM 704 CA ARG A 45 10.710 0.448 9.793 1.00 0.70 C ATOM 705 C ARG A 45 10.502 1.551 8.748 1.00 0.62 C ATOM 706 O ARG A 45 9.671 1.432 7.868 1.00 0.74 O ATOM 707 CB ARG A 45 12.030 -0.290 9.539 1.00 0.81 C ATOM 708 CG ARG A 45 12.451 -1.047 10.802 1.00 1.00 C ATOM 709 CD ARG A 45 13.732 -1.839 10.519 1.00 1.48 C ATOM 710 NE ARG A 45 14.256 -2.224 11.861 1.00 1.73 N ATOM 711 CZ ARG A 45 15.306 -1.619 12.353 1.00 2.23 C ATOM 712 NH1 ARG A 45 16.505 -2.072 12.089 1.00 2.72 N ATOM 713 NH2 ARG A 45 15.156 -0.561 13.109 1.00 2.88 N ATOM 0 H ARG A 45 9.916 -1.439 9.166 1.00 0.64 H new ATOM 0 HA ARG A 45 10.698 0.928 10.771 1.00 0.70 H new ATOM 0 HB2 ARG A 45 11.914 -0.986 8.708 1.00 0.81 H new ATOM 0 HB3 ARG A 45 12.806 0.421 9.254 1.00 0.81 H new ATOM 0 HG2 ARG A 45 12.617 -0.347 11.620 1.00 1.00 H new ATOM 0 HG3 ARG A 45 11.655 -1.722 11.117 1.00 1.00 H new ATOM 0 HD2 ARG A 45 13.525 -2.719 9.910 1.00 1.48 H new ATOM 0 HD3 ARG A 45 14.456 -1.235 9.972 1.00 1.48 H new ATOM 0 HE ARG A 45 13.795 -2.960 12.396 1.00 1.73 H new ATOM 0 HH11 ARG A 45 16.620 -2.897 11.500 1.00 2.72 H new ATOM 0 HH12 ARG A 45 17.324 -1.601 12.472 1.00 2.72 H new ATOM 0 HH21 ARG A 45 14.221 -0.209 13.314 1.00 2.88 H new ATOM 0 HH22 ARG A 45 15.974 -0.089 13.493 1.00 2.88 H new ATOM 727 N VAL A 46 11.249 2.627 8.840 1.00 0.64 N ATOM 728 CA VAL A 46 11.089 3.739 7.852 1.00 0.60 C ATOM 729 C VAL A 46 12.443 4.393 7.540 1.00 0.62 C ATOM 730 O VAL A 46 13.359 4.369 8.343 1.00 0.74 O ATOM 731 CB VAL A 46 10.133 4.738 8.521 1.00 0.79 C ATOM 732 CG1 VAL A 46 10.844 5.484 9.658 1.00 1.05 C ATOM 733 CG2 VAL A 46 9.637 5.748 7.480 1.00 1.01 C ATOM 0 H VAL A 46 11.960 2.782 9.555 1.00 0.64 H new ATOM 0 HA VAL A 46 10.698 3.383 6.899 1.00 0.60 H new ATOM 0 HB VAL A 46 9.287 4.189 8.936 1.00 0.79 H new ATOM 0 HG11 VAL A 46 10.152 6.187 10.120 1.00 1.05 H new ATOM 0 HG12 VAL A 46 11.186 4.768 10.405 1.00 1.05 H new ATOM 0 HG13 VAL A 46 11.700 6.027 9.257 1.00 1.05 H new ATOM 0 HG21 VAL A 46 8.959 6.457 7.955 1.00 1.01 H new ATOM 0 HG22 VAL A 46 10.487 6.285 7.060 1.00 1.01 H new ATOM 0 HG23 VAL A 46 9.112 5.221 6.683 1.00 1.01 H new ATOM 743 N ASP A 47 12.562 4.982 6.377 1.00 0.62 N ATOM 744 CA ASP A 47 13.840 5.652 5.986 1.00 0.74 C ATOM 745 C ASP A 47 13.626 7.170 5.867 1.00 0.88 C ATOM 746 O ASP A 47 14.158 7.813 4.979 1.00 1.46 O ATOM 747 CB ASP A 47 14.202 5.043 4.625 1.00 0.85 C ATOM 748 CG ASP A 47 15.722 5.066 4.437 1.00 1.11 C ATOM 749 OD1 ASP A 47 16.377 4.176 4.956 1.00 1.55 O ATOM 750 OD2 ASP A 47 16.204 5.971 3.776 1.00 1.73 O ATOM 0 H ASP A 47 11.823 5.028 5.676 1.00 0.62 H new ATOM 0 HA ASP A 47 14.632 5.503 6.720 1.00 0.74 H new ATOM 0 HB2 ASP A 47 13.834 4.019 4.565 1.00 0.85 H new ATOM 0 HB3 ASP A 47 13.718 5.603 3.825 1.00 0.85 H new ATOM 755 N LEU A 48 12.848 7.746 6.755 1.00 1.06 N ATOM 756 CA LEU A 48 12.593 9.217 6.697 1.00 1.27 C ATOM 757 C LEU A 48 12.138 9.737 8.067 1.00 1.77 C ATOM 758 O LEU A 48 11.038 9.462 8.510 1.00 2.46 O ATOM 759 CB LEU A 48 11.478 9.385 5.658 1.00 2.02 C ATOM 760 CG LEU A 48 11.770 10.608 4.787 1.00 2.56 C ATOM 761 CD1 LEU A 48 11.341 10.326 3.345 1.00 3.25 C ATOM 762 CD2 LEU A 48 10.994 11.814 5.324 1.00 3.39 C ATOM 0 H LEU A 48 12.379 7.257 7.518 1.00 1.06 H new ATOM 0 HA LEU A 48 13.488 9.779 6.430 1.00 1.27 H new ATOM 0 HB2 LEU A 48 11.408 8.492 5.037 1.00 2.02 H new ATOM 0 HB3 LEU A 48 10.516 9.503 6.157 1.00 2.02 H new ATOM 0 HG LEU A 48 12.838 10.822 4.811 1.00 2.56 H new ATOM 0 HD11 LEU A 48 11.550 11.199 2.726 1.00 3.25 H new ATOM 0 HD12 LEU A 48 11.894 9.469 2.962 1.00 3.25 H new ATOM 0 HD13 LEU A 48 10.273 10.110 3.319 1.00 3.25 H new ATOM 0 HD21 LEU A 48 11.202 12.686 4.704 1.00 3.39 H new ATOM 0 HD22 LEU A 48 9.926 11.599 5.301 1.00 3.39 H new ATOM 0 HD23 LEU A 48 11.301 12.017 6.350 1.00 3.39 H new ATOM 774 N PHE A 49 12.978 10.488 8.737 1.00 2.25 N ATOM 775 CA PHE A 49 12.599 11.035 10.078 1.00 3.13 C ATOM 776 C PHE A 49 11.932 12.407 9.921 1.00 3.43 C ATOM 777 O PHE A 49 10.816 12.613 10.359 1.00 4.10 O ATOM 778 CB PHE A 49 13.914 11.152 10.857 1.00 4.02 C ATOM 779 CG PHE A 49 14.154 9.876 11.631 1.00 4.85 C ATOM 780 CD1 PHE A 49 14.704 8.759 10.989 1.00 5.49 C ATOM 781 CD2 PHE A 49 13.824 9.810 12.991 1.00 5.44 C ATOM 782 CE1 PHE A 49 14.924 7.577 11.706 1.00 6.54 C ATOM 783 CE2 PHE A 49 14.044 8.628 13.707 1.00 6.50 C ATOM 784 CZ PHE A 49 14.593 7.512 13.065 1.00 6.99 C ATOM 0 H PHE A 49 13.910 10.746 8.413 1.00 2.25 H new ATOM 0 HA PHE A 49 11.885 10.395 10.596 1.00 3.13 H new ATOM 0 HB2 PHE A 49 14.741 11.335 10.171 1.00 4.02 H new ATOM 0 HB3 PHE A 49 13.871 12.001 11.539 1.00 4.02 H new ATOM 0 HD1 PHE A 49 14.958 8.810 9.941 1.00 5.49 H new ATOM 0 HD2 PHE A 49 13.400 10.671 13.487 1.00 5.44 H new ATOM 0 HE1 PHE A 49 15.349 6.716 11.211 1.00 6.54 H new ATOM 0 HE2 PHE A 49 13.790 8.577 14.755 1.00 6.50 H new ATOM 0 HZ PHE A 49 14.761 6.600 13.618 1.00 6.99 H new ATOM 794 N TYR A 50 12.607 13.344 9.296 1.00 3.50 N ATOM 795 CA TYR A 50 12.013 14.705 9.106 1.00 4.46 C ATOM 796 C TYR A 50 11.237 14.767 7.783 1.00 4.70 C ATOM 797 O TYR A 50 11.847 14.567 6.744 1.00 5.01 O ATOM 798 CB TYR A 50 13.206 15.669 9.083 1.00 5.06 C ATOM 799 CG TYR A 50 13.667 15.936 10.498 1.00 5.74 C ATOM 800 CD1 TYR A 50 14.618 15.099 11.094 1.00 6.26 C ATOM 801 CD2 TYR A 50 13.143 17.020 11.214 1.00 6.28 C ATOM 802 CE1 TYR A 50 15.045 15.344 12.404 1.00 7.19 C ATOM 803 CE2 TYR A 50 13.570 17.265 12.524 1.00 7.22 C ATOM 804 CZ TYR A 50 14.521 16.427 13.119 1.00 7.63 C ATOM 805 OH TYR A 50 14.943 16.669 14.412 1.00 8.73 O ATOM 806 OXT TYR A 50 10.043 15.011 7.834 1.00 5.01 O ATOM 0 H TYR A 50 13.543 13.224 8.910 1.00 3.50 H new ATOM 0 HA TYR A 50 11.307 14.958 9.897 1.00 4.46 H new ATOM 0 HB2 TYR A 50 14.021 15.242 8.498 1.00 5.06 H new ATOM 0 HB3 TYR A 50 12.922 16.604 8.599 1.00 5.06 H new ATOM 0 HD1 TYR A 50 15.023 14.263 10.542 1.00 6.26 H new ATOM 0 HD2 TYR A 50 12.410 17.667 10.755 1.00 6.28 H new ATOM 0 HE1 TYR A 50 15.779 14.698 12.863 1.00 7.19 H new ATOM 0 HE2 TYR A 50 13.166 18.101 13.076 1.00 7.22 H new ATOM 0 HH TYR A 50 14.482 17.459 14.764 1.00 8.73 H new TER 816 TYR A 50 CONECT 133 361 CONECT 278 529 CONECT 361 133 CONECT 529 278 CONECT 556 682 CONECT 682 556 END