USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) HEADER SH3 DOMAIN 07-AUG-97 1NEB TITLE SH3 DOMAIN FROM HUMAN NEBULIN, NMR, MINIMIZED AVERAGE TITLE 2 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: NEBULIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SH3 DOMAIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 CELL_LINE: BL21; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3)-[PLYSS]; SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: BL21 KEYWDS SH3 DOMAIN, NEBULIN, Z-DISK ASSEMBLY, ACTIN-BINDING EXPDTA SOLUTION NMR AUTHOR A.S.POLITOU,A.PASTORE REVDAT 2 24-FEB-09 1NEB 1 VERSN REVDAT 1 24-DEC-97 1NEB 0 JRNL AUTH A.S.POLITOU,S.MILLEVOI,M.GAUTEL,B.KOLMERER, JRNL AUTH 2 A.PASTORE JRNL TITL SH3 IN MUSCLES: SOLUTION STRUCTURE OF THE SH3 JRNL TITL 2 DOMAIN FROM NEBULIN. JRNL REF J.MOL.BIOL. V. 276 189 1998 JRNL REFN ISSN 0022-2836 JRNL PMID 9514727 JRNL DOI 10.1006/JMBI.1997.1521 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: REFINEMENT DETAILS ARE IN THE REMARK 3 SUBMITTED PAPER. REMARK 4 REMARK 4 1NEB 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) : 300 REMARK 210 PH : 6.9 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : BRUKER UXNMR UXNMR REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ALA A 2 61.88 -162.21 REMARK 500 LYS A 4 174.98 -57.69 REMARK 500 GLU A 19 -168.19 -129.08 REMARK 500 VAL A 20 -158.94 -118.75 REMARK 500 ILE A 34 -73.37 -82.20 REMARK 500 ASP A 35 -68.71 -174.89 REMARK 500 TRP A 38 177.37 53.31 REMARK 500 MET A 39 -157.86 -134.66 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 7 0.31 SIDE_CHAIN REMARK 500 ARG A 45 0.28 SIDE_CHAIN REMARK 500 ARG A 48 0.23 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1NEB A 1 60 UNP P20929 NEBU_HUMAN 918 977 SEQRES 1 A 60 THR ALA GLY LYS ILE PHE ARG ALA MET TYR ASP TYR MET SEQRES 2 A 60 ALA ALA ASP ALA ASP GLU VAL SER PHE LYS ASP GLY ASP SEQRES 3 A 60 ALA ILE ILE ASN VAL GLN ALA ILE ASP GLU GLY TRP MET SEQRES 4 A 60 TYR GLY THR VAL GLN ARG THR GLY ARG THR GLY MET LEU SEQRES 5 A 60 PRO ALA ASN TYR VAL GLU ALA ILE HELIX 1 H ALA A 54 TYR A 56 5ONE TURN 3 SHEET 1 B1 1 PHE A 6 MET A 9 0 SHEET 1 B2 1 GLN A 32 ILE A 34 0 SHEET 1 C1 1 ALA A 27 ILE A 29 0 SHEET 1 C2 1 TRP A 38 VAL A 43 0 SHEET 1 D1 1 VAL A 57 ILE A 60 0 SHEET 1 D2 1 ARG A 48 PRO A 53 0 SHEET 1 B3 2 ASP A 11 ALA A 14 0 SHEET 2 B3 2 SER A 21 ASP A 24 -1 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 42 THR OG1 : rot 180:sc= -1.15 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -115:sc= 0.0677 (180deg=-0.0497) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0774 USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= -0.0495 (180deg=-0.262) USER MOD Single : A 9 MET CE :methyl 164:sc= 0 (180deg=-0.475) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc=-0.00446 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.206 K(o=-0.21,f=-2.8!) USER MOD Single : A 32 GLN : amide:sc= -0.366 K(o=-0.37,f=-2.7!) USER MOD Single : A 39 MET CE :methyl 166:sc= 0 (180deg=-0.19) USER MOD Single : A 40 TYR OH : rot 180:sc= -0.812 USER MOD Single : A 44 GLN : amide:sc= -0.149 X(o=-0.15,f=0.058) USER MOD Single : A 46 THR OG1 : rot -150:sc= -1.21 USER MOD Single : A 51 MET CE :methyl -154:sc= -0.124 (180deg=-0.458) USER MOD Single : A 55 ASN : amide:sc= -0.445 X(o=-0.45,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.186 -3.031 -9.654 1.00 6.02 N ATOM 2 CA THR A 1 -0.876 -2.022 -8.600 1.00 5.52 C ATOM 3 C THR A 1 0.634 -1.957 -8.356 1.00 4.82 C ATOM 4 O THR A 1 1.089 -1.903 -7.231 1.00 4.87 O ATOM 5 CB THR A 1 -1.601 -2.521 -7.349 1.00 5.98 C ATOM 6 OG1 THR A 1 -1.470 -3.933 -7.260 1.00 6.36 O ATOM 7 CG2 THR A 1 -3.082 -2.148 -7.431 1.00 6.43 C ATOM 0 H1 THR A 1 -1.588 -2.552 -10.485 1.00 6.02 H new ATOM 0 H2 THR A 1 -0.313 -3.526 -9.928 1.00 6.02 H new ATOM 0 H3 THR A 1 -1.873 -3.719 -9.285 1.00 6.02 H new ATOM 0 HA THR A 1 -1.194 -1.019 -8.883 1.00 5.52 H new ATOM 0 HB THR A 1 -1.162 -2.058 -6.465 1.00 5.98 H new ATOM 0 HG1 THR A 1 -1.932 -4.255 -6.458 1.00 6.36 H new ATOM 0 HG21 THR A 1 -3.597 -2.504 -6.539 1.00 6.43 H new ATOM 0 HG22 THR A 1 -3.181 -1.065 -7.499 1.00 6.43 H new ATOM 0 HG23 THR A 1 -3.525 -2.609 -8.314 1.00 6.43 H new ATOM 17 N ALA A 2 1.414 -1.962 -9.403 1.00 4.47 N ATOM 18 CA ALA A 2 2.893 -1.901 -9.230 1.00 3.94 C ATOM 19 C ALA A 2 3.561 -1.479 -10.542 1.00 3.40 C ATOM 20 O ALA A 2 4.341 -2.213 -11.117 1.00 3.73 O ATOM 21 CB ALA A 2 3.307 -3.323 -8.851 1.00 4.79 C ATOM 0 H ALA A 2 1.091 -2.006 -10.370 1.00 4.47 H new ATOM 0 HA ALA A 2 3.191 -1.175 -8.473 1.00 3.94 H new ATOM 0 HB1 ALA A 2 4.387 -3.361 -8.706 1.00 4.79 H new ATOM 0 HB2 ALA A 2 2.806 -3.614 -7.928 1.00 4.79 H new ATOM 0 HB3 ALA A 2 3.024 -4.009 -9.649 1.00 4.79 H new ATOM 27 N GLY A 3 3.262 -0.302 -11.020 1.00 3.02 N ATOM 28 CA GLY A 3 3.879 0.164 -12.293 1.00 2.94 C ATOM 29 C GLY A 3 4.936 1.228 -11.990 1.00 2.31 C ATOM 30 O GLY A 3 5.241 2.066 -12.816 1.00 2.55 O ATOM 0 H GLY A 3 2.617 0.357 -10.584 1.00 3.02 H new ATOM 0 HA2 GLY A 3 4.334 -0.676 -12.818 1.00 2.94 H new ATOM 0 HA3 GLY A 3 3.113 0.574 -12.951 1.00 2.94 H new ATOM 34 N LYS A 4 5.498 1.201 -10.813 1.00 1.78 N ATOM 35 CA LYS A 4 6.535 2.211 -10.458 1.00 1.34 C ATOM 36 C LYS A 4 7.694 2.152 -11.456 1.00 1.31 C ATOM 37 O LYS A 4 7.734 1.305 -12.326 1.00 2.02 O ATOM 38 CB LYS A 4 7.009 1.813 -9.060 1.00 1.39 C ATOM 39 CG LYS A 4 5.841 1.915 -8.077 1.00 1.74 C ATOM 40 CD LYS A 4 6.373 2.277 -6.689 1.00 2.18 C ATOM 41 CE LYS A 4 6.097 3.756 -6.406 1.00 3.03 C ATOM 42 NZ LYS A 4 7.113 4.496 -7.206 1.00 3.68 N ATOM 0 H LYS A 4 5.284 0.523 -10.081 1.00 1.78 H new ATOM 0 HA LYS A 4 6.148 3.229 -10.483 1.00 1.34 H new ATOM 0 HB2 LYS A 4 7.400 0.795 -9.073 1.00 1.39 H new ATOM 0 HB3 LYS A 4 7.824 2.463 -8.742 1.00 1.39 H new ATOM 0 HG2 LYS A 4 5.132 2.671 -8.415 1.00 1.74 H new ATOM 0 HG3 LYS A 4 5.302 0.968 -8.036 1.00 1.74 H new ATOM 0 HD2 LYS A 4 5.895 1.656 -5.931 1.00 2.18 H new ATOM 0 HD3 LYS A 4 7.444 2.079 -6.635 1.00 2.18 H new ATOM 0 HE2 LYS A 4 5.085 4.032 -6.701 1.00 3.03 H new ATOM 0 HE3 LYS A 4 6.192 3.979 -5.343 1.00 3.03 H new ATOM 0 HZ1 LYS A 4 7.090 5.504 -6.950 1.00 3.68 H new ATOM 0 HZ2 LYS A 4 8.058 4.110 -7.009 1.00 3.68 H new ATOM 0 HZ3 LYS A 4 6.901 4.391 -8.219 1.00 3.68 H new ATOM 56 N ILE A 5 8.637 3.046 -11.338 1.00 1.24 N ATOM 57 CA ILE A 5 9.792 3.040 -12.281 1.00 1.13 C ATOM 58 C ILE A 5 11.108 3.169 -11.508 1.00 0.99 C ATOM 59 O ILE A 5 11.219 3.940 -10.576 1.00 1.13 O ATOM 60 CB ILE A 5 9.576 4.257 -13.179 1.00 1.14 C ATOM 61 CG1 ILE A 5 8.288 4.072 -13.985 1.00 1.58 C ATOM 62 CG2 ILE A 5 10.760 4.401 -14.138 1.00 1.54 C ATOM 63 CD1 ILE A 5 7.353 5.256 -13.733 1.00 2.12 C ATOM 0 H ILE A 5 8.658 3.780 -10.630 1.00 1.24 H new ATOM 0 HA ILE A 5 9.851 2.115 -12.855 1.00 1.13 H new ATOM 0 HB ILE A 5 9.496 5.153 -12.564 1.00 1.14 H new ATOM 0 HG12 ILE A 5 8.519 3.997 -15.048 1.00 1.58 H new ATOM 0 HG13 ILE A 5 7.798 3.141 -13.699 1.00 1.58 H new ATOM 0 HG21 ILE A 5 10.606 5.269 -14.779 1.00 1.54 H new ATOM 0 HG22 ILE A 5 11.678 4.531 -13.565 1.00 1.54 H new ATOM 0 HG23 ILE A 5 10.840 3.505 -14.754 1.00 1.54 H new ATOM 0 HD11 ILE A 5 6.436 5.124 -14.307 1.00 2.12 H new ATOM 0 HD12 ILE A 5 7.112 5.310 -12.671 1.00 2.12 H new ATOM 0 HD13 ILE A 5 7.844 6.179 -14.041 1.00 2.12 H new ATOM 75 N PHE A 6 12.106 2.419 -11.889 1.00 0.81 N ATOM 76 CA PHE A 6 13.414 2.499 -11.176 1.00 0.69 C ATOM 77 C PHE A 6 14.500 3.019 -12.123 1.00 0.58 C ATOM 78 O PHE A 6 14.271 3.210 -13.300 1.00 0.64 O ATOM 79 CB PHE A 6 13.718 1.064 -10.746 1.00 0.78 C ATOM 80 CG PHE A 6 12.865 0.704 -9.553 1.00 0.86 C ATOM 81 CD1 PHE A 6 11.473 0.635 -9.684 1.00 1.02 C ATOM 82 CD2 PHE A 6 13.466 0.439 -8.317 1.00 0.86 C ATOM 83 CE1 PHE A 6 10.682 0.300 -8.579 1.00 1.12 C ATOM 84 CE2 PHE A 6 12.675 0.104 -7.212 1.00 0.97 C ATOM 85 CZ PHE A 6 11.283 0.035 -7.343 1.00 1.07 C ATOM 0 H PHE A 6 12.073 1.755 -12.662 1.00 0.81 H new ATOM 0 HA PHE A 6 13.382 3.180 -10.326 1.00 0.69 H new ATOM 0 HB2 PHE A 6 13.520 0.377 -11.569 1.00 0.78 H new ATOM 0 HB3 PHE A 6 14.774 0.964 -10.495 1.00 0.78 H new ATOM 0 HD1 PHE A 6 11.009 0.840 -10.638 1.00 1.02 H new ATOM 0 HD2 PHE A 6 14.540 0.493 -8.216 1.00 0.86 H new ATOM 0 HE1 PHE A 6 9.608 0.246 -8.680 1.00 1.12 H new ATOM 0 HE2 PHE A 6 13.139 -0.101 -6.258 1.00 0.97 H new ATOM 0 HZ PHE A 6 10.673 -0.223 -6.490 1.00 1.07 H new ATOM 95 N ARG A 7 15.681 3.248 -11.617 1.00 0.51 N ATOM 96 CA ARG A 7 16.780 3.754 -12.488 1.00 0.44 C ATOM 97 C ARG A 7 18.140 3.377 -11.896 1.00 0.41 C ATOM 98 O ARG A 7 18.354 3.462 -10.703 1.00 0.56 O ATOM 99 CB ARG A 7 16.604 5.273 -12.506 1.00 0.49 C ATOM 100 CG ARG A 7 17.664 5.901 -13.413 1.00 0.65 C ATOM 101 CD ARG A 7 17.545 7.426 -13.360 1.00 1.10 C ATOM 102 NE ARG A 7 18.817 7.889 -12.740 1.00 1.67 N ATOM 103 CZ ARG A 7 19.447 8.919 -13.236 1.00 2.07 C ATOM 104 NH1 ARG A 7 19.018 10.126 -12.990 1.00 2.73 N ATOM 105 NH2 ARG A 7 20.507 8.741 -13.977 1.00 2.52 N ATOM 0 H ARG A 7 15.932 3.107 -10.639 1.00 0.51 H new ATOM 0 HA ARG A 7 16.742 3.328 -13.491 1.00 0.44 H new ATOM 0 HB2 ARG A 7 15.607 5.530 -12.863 1.00 0.49 H new ATOM 0 HB3 ARG A 7 16.693 5.672 -11.495 1.00 0.49 H new ATOM 0 HG2 ARG A 7 18.660 5.592 -13.094 1.00 0.65 H new ATOM 0 HG3 ARG A 7 17.535 5.551 -14.437 1.00 0.65 H new ATOM 0 HD2 ARG A 7 17.416 7.847 -14.357 1.00 1.10 H new ATOM 0 HD3 ARG A 7 16.682 7.735 -12.769 1.00 1.10 H new ATOM 0 HE ARG A 7 19.196 7.402 -11.928 1.00 1.67 H new ATOM 0 HH11 ARG A 7 18.190 10.265 -12.410 1.00 2.73 H new ATOM 0 HH12 ARG A 7 19.510 10.931 -13.377 1.00 2.73 H new ATOM 0 HH21 ARG A 7 20.843 7.797 -14.168 1.00 2.52 H new ATOM 0 HH22 ARG A 7 20.999 9.546 -14.365 1.00 2.52 H new ATOM 119 N ALA A 8 19.062 2.961 -12.721 1.00 0.36 N ATOM 120 CA ALA A 8 20.408 2.579 -12.204 1.00 0.35 C ATOM 121 C ALA A 8 21.355 3.780 -12.258 1.00 0.37 C ATOM 122 O ALA A 8 21.379 4.520 -13.222 1.00 0.52 O ATOM 123 CB ALA A 8 20.892 1.472 -13.141 1.00 0.36 C ATOM 0 H ALA A 8 18.942 2.869 -13.730 1.00 0.36 H new ATOM 0 HA ALA A 8 20.374 2.248 -11.166 1.00 0.35 H new ATOM 0 HB1 ALA A 8 21.880 1.135 -12.827 1.00 0.36 H new ATOM 0 HB2 ALA A 8 20.195 0.635 -13.105 1.00 0.36 H new ATOM 0 HB3 ALA A 8 20.947 1.856 -14.160 1.00 0.36 H new ATOM 129 N MET A 9 22.136 3.980 -11.232 1.00 0.43 N ATOM 130 CA MET A 9 23.080 5.134 -11.227 1.00 0.50 C ATOM 131 C MET A 9 24.528 4.637 -11.196 1.00 0.54 C ATOM 132 O MET A 9 25.436 5.367 -10.850 1.00 0.68 O ATOM 133 CB MET A 9 22.753 5.908 -9.951 1.00 0.55 C ATOM 134 CG MET A 9 21.556 6.827 -10.203 1.00 0.97 C ATOM 135 SD MET A 9 20.550 6.934 -8.702 1.00 1.37 S ATOM 136 CE MET A 9 21.796 7.716 -7.649 1.00 1.71 C ATOM 0 H MET A 9 22.162 3.395 -10.397 1.00 0.43 H new ATOM 0 HA MET A 9 22.977 5.753 -12.118 1.00 0.50 H new ATOM 0 HB2 MET A 9 22.528 5.215 -9.140 1.00 0.55 H new ATOM 0 HB3 MET A 9 23.616 6.495 -9.638 1.00 0.55 H new ATOM 0 HG2 MET A 9 21.901 7.819 -10.494 1.00 0.97 H new ATOM 0 HG3 MET A 9 20.957 6.443 -11.029 1.00 0.97 H new ATOM 0 HE1 MET A 9 21.315 8.134 -6.765 1.00 1.71 H new ATOM 0 HE2 MET A 9 22.533 6.973 -7.344 1.00 1.71 H new ATOM 0 HE3 MET A 9 22.292 8.513 -8.203 1.00 1.71 H new ATOM 146 N TYR A 10 24.753 3.401 -11.552 1.00 0.53 N ATOM 147 CA TYR A 10 26.144 2.864 -11.539 1.00 0.60 C ATOM 148 C TYR A 10 26.353 1.906 -12.715 1.00 0.62 C ATOM 149 O TYR A 10 25.564 1.012 -12.947 1.00 1.25 O ATOM 150 CB TYR A 10 26.264 2.113 -10.214 1.00 0.60 C ATOM 151 CG TYR A 10 26.167 3.087 -9.066 1.00 0.64 C ATOM 152 CD1 TYR A 10 27.008 4.206 -9.021 1.00 1.23 C ATOM 153 CD2 TYR A 10 25.237 2.870 -8.043 1.00 1.49 C ATOM 154 CE1 TYR A 10 26.918 5.107 -7.953 1.00 1.28 C ATOM 155 CE2 TYR A 10 25.146 3.770 -6.975 1.00 1.53 C ATOM 156 CZ TYR A 10 25.987 4.889 -6.930 1.00 0.80 C ATOM 157 OH TYR A 10 25.898 5.777 -5.877 1.00 0.91 O ATOM 0 H TYR A 10 24.035 2.741 -11.851 1.00 0.53 H new ATOM 0 HA TYR A 10 26.891 3.652 -11.633 1.00 0.60 H new ATOM 0 HB2 TYR A 10 25.475 1.365 -10.136 1.00 0.60 H new ATOM 0 HB3 TYR A 10 27.214 1.580 -10.172 1.00 0.60 H new ATOM 0 HD1 TYR A 10 27.726 4.374 -9.810 1.00 1.23 H new ATOM 0 HD2 TYR A 10 24.589 2.007 -8.078 1.00 1.49 H new ATOM 0 HE1 TYR A 10 27.566 5.970 -7.918 1.00 1.28 H new ATOM 0 HE2 TYR A 10 24.428 3.602 -6.186 1.00 1.53 H new ATOM 0 HH TYR A 10 25.201 5.479 -5.256 1.00 0.91 H new ATOM 167 N ASP A 11 27.413 2.082 -13.456 1.00 0.58 N ATOM 168 CA ASP A 11 27.672 1.175 -14.610 1.00 0.52 C ATOM 169 C ASP A 11 28.221 -0.164 -14.110 1.00 0.47 C ATOM 170 O ASP A 11 29.416 -0.371 -14.048 1.00 0.62 O ATOM 171 CB ASP A 11 28.716 1.902 -15.459 1.00 0.62 C ATOM 172 CG ASP A 11 29.111 1.023 -16.648 1.00 1.48 C ATOM 173 OD1 ASP A 11 28.350 0.127 -16.976 1.00 2.07 O ATOM 174 OD2 ASP A 11 30.167 1.261 -17.210 1.00 2.34 O ATOM 0 H ASP A 11 28.110 2.813 -13.313 1.00 0.58 H new ATOM 0 HA ASP A 11 26.768 0.957 -15.179 1.00 0.52 H new ATOM 0 HB2 ASP A 11 28.315 2.852 -15.813 1.00 0.62 H new ATOM 0 HB3 ASP A 11 29.594 2.132 -14.856 1.00 0.62 H new ATOM 179 N TYR A 12 27.357 -1.072 -13.749 1.00 0.49 N ATOM 180 CA TYR A 12 27.832 -2.395 -13.248 1.00 0.48 C ATOM 181 C TYR A 12 28.145 -3.330 -14.418 1.00 0.48 C ATOM 182 O TYR A 12 27.719 -3.110 -15.535 1.00 0.55 O ATOM 183 CB TYR A 12 26.671 -2.948 -12.421 1.00 0.47 C ATOM 184 CG TYR A 12 27.104 -4.231 -11.756 1.00 0.49 C ATOM 185 CD1 TYR A 12 28.289 -4.264 -11.012 1.00 1.42 C ATOM 186 CD2 TYR A 12 26.326 -5.387 -11.887 1.00 1.17 C ATOM 187 CE1 TYR A 12 28.696 -5.453 -10.397 1.00 1.44 C ATOM 188 CE2 TYR A 12 26.734 -6.578 -11.272 1.00 1.18 C ATOM 189 CZ TYR A 12 27.919 -6.610 -10.527 1.00 0.57 C ATOM 190 OH TYR A 12 28.321 -7.783 -9.921 1.00 0.63 O ATOM 0 H TYR A 12 26.344 -0.957 -13.779 1.00 0.49 H new ATOM 0 HA TYR A 12 28.747 -2.305 -12.662 1.00 0.48 H new ATOM 0 HB2 TYR A 12 26.365 -2.220 -11.670 1.00 0.47 H new ATOM 0 HB3 TYR A 12 25.807 -3.129 -13.060 1.00 0.47 H new ATOM 0 HD1 TYR A 12 28.889 -3.372 -10.913 1.00 1.42 H new ATOM 0 HD2 TYR A 12 25.412 -5.361 -12.462 1.00 1.17 H new ATOM 0 HE1 TYR A 12 29.610 -5.478 -9.822 1.00 1.44 H new ATOM 0 HE2 TYR A 12 26.135 -7.471 -11.373 1.00 1.18 H new ATOM 0 HH TYR A 12 27.668 -8.489 -10.110 1.00 0.63 H new ATOM 200 N MET A 13 28.885 -4.375 -14.166 1.00 0.57 N ATOM 201 CA MET A 13 29.226 -5.331 -15.258 1.00 0.62 C ATOM 202 C MET A 13 28.972 -6.767 -14.792 1.00 0.56 C ATOM 203 O MET A 13 29.741 -7.331 -14.038 1.00 0.90 O ATOM 204 CB MET A 13 30.714 -5.110 -15.530 1.00 0.78 C ATOM 205 CG MET A 13 30.881 -4.199 -16.749 1.00 1.32 C ATOM 206 SD MET A 13 32.041 -4.953 -17.918 1.00 1.47 S ATOM 207 CE MET A 13 33.546 -4.181 -17.276 1.00 2.80 C ATOM 0 H MET A 13 29.269 -4.608 -13.250 1.00 0.57 H new ATOM 0 HA MET A 13 28.623 -5.173 -16.152 1.00 0.62 H new ATOM 0 HB2 MET A 13 31.191 -4.661 -14.659 1.00 0.78 H new ATOM 0 HB3 MET A 13 31.208 -6.065 -15.706 1.00 0.78 H new ATOM 0 HG2 MET A 13 29.916 -4.039 -17.231 1.00 1.32 H new ATOM 0 HG3 MET A 13 31.248 -3.221 -16.437 1.00 1.32 H new ATOM 0 HE1 MET A 13 34.403 -4.513 -17.862 1.00 2.80 H new ATOM 0 HE2 MET A 13 33.457 -3.097 -17.345 1.00 2.80 H new ATOM 0 HE3 MET A 13 33.686 -4.468 -16.234 1.00 2.80 H new ATOM 217 N ALA A 14 27.897 -7.363 -15.232 1.00 0.66 N ATOM 218 CA ALA A 14 27.589 -8.763 -14.812 1.00 0.70 C ATOM 219 C ALA A 14 28.814 -9.663 -15.003 1.00 0.82 C ATOM 220 O ALA A 14 29.286 -9.860 -16.105 1.00 1.08 O ATOM 221 CB ALA A 14 26.450 -9.209 -15.729 1.00 0.70 C ATOM 0 H ALA A 14 27.217 -6.942 -15.865 1.00 0.66 H new ATOM 0 HA ALA A 14 27.316 -8.824 -13.759 1.00 0.70 H new ATOM 0 HB1 ALA A 14 26.164 -10.232 -15.483 1.00 0.70 H new ATOM 0 HB2 ALA A 14 25.593 -8.550 -15.591 1.00 0.70 H new ATOM 0 HB3 ALA A 14 26.780 -9.164 -16.767 1.00 0.70 H new ATOM 227 N ALA A 15 29.332 -10.208 -13.936 1.00 0.72 N ATOM 228 CA ALA A 15 30.526 -11.093 -14.056 1.00 0.87 C ATOM 229 C ALA A 15 30.090 -12.546 -14.263 1.00 0.87 C ATOM 230 O ALA A 15 30.824 -13.354 -14.797 1.00 1.06 O ATOM 231 CB ALA A 15 31.266 -10.940 -12.728 1.00 1.01 C ATOM 0 H ALA A 15 28.981 -10.079 -12.987 1.00 0.72 H new ATOM 0 HA ALA A 15 31.154 -10.826 -14.906 1.00 0.87 H new ATOM 0 HB1 ALA A 15 32.161 -11.562 -12.736 1.00 1.01 H new ATOM 0 HB2 ALA A 15 31.551 -9.897 -12.588 1.00 1.01 H new ATOM 0 HB3 ALA A 15 30.615 -11.251 -11.911 1.00 1.01 H new ATOM 237 N ASP A 16 28.901 -12.885 -13.845 1.00 0.79 N ATOM 238 CA ASP A 16 28.422 -14.287 -14.018 1.00 0.97 C ATOM 239 C ASP A 16 26.992 -14.294 -14.566 1.00 0.94 C ATOM 240 O ASP A 16 26.467 -13.276 -14.972 1.00 1.36 O ATOM 241 CB ASP A 16 28.461 -14.895 -12.616 1.00 1.15 C ATOM 242 CG ASP A 16 29.501 -16.016 -12.574 1.00 1.73 C ATOM 243 OD1 ASP A 16 30.653 -15.740 -12.867 1.00 2.18 O ATOM 244 OD2 ASP A 16 29.128 -17.131 -12.250 1.00 2.42 O ATOM 0 H ASP A 16 28.241 -12.253 -13.392 1.00 0.79 H new ATOM 0 HA ASP A 16 29.035 -14.848 -14.723 1.00 0.97 H new ATOM 0 HB2 ASP A 16 28.708 -14.128 -11.882 1.00 1.15 H new ATOM 0 HB3 ASP A 16 27.479 -15.286 -12.350 1.00 1.15 H new ATOM 249 N ALA A 17 26.358 -15.434 -14.581 1.00 0.93 N ATOM 250 CA ALA A 17 24.963 -15.506 -15.103 1.00 0.94 C ATOM 251 C ALA A 17 23.961 -15.354 -13.956 1.00 0.96 C ATOM 252 O ALA A 17 22.817 -15.751 -14.061 1.00 1.21 O ATOM 253 CB ALA A 17 24.848 -16.893 -15.736 1.00 1.08 C ATOM 0 H ALA A 17 26.745 -16.319 -14.254 1.00 0.93 H new ATOM 0 HA ALA A 17 24.748 -14.713 -15.819 1.00 0.94 H new ATOM 0 HB1 ALA A 17 23.846 -17.024 -16.145 1.00 1.08 H new ATOM 0 HB2 ALA A 17 25.582 -16.990 -16.536 1.00 1.08 H new ATOM 0 HB3 ALA A 17 25.034 -17.655 -14.979 1.00 1.08 H new ATOM 259 N ASP A 18 24.380 -14.781 -12.860 1.00 0.94 N ATOM 260 CA ASP A 18 23.450 -14.604 -11.708 1.00 1.05 C ATOM 261 C ASP A 18 22.705 -13.272 -11.831 1.00 0.76 C ATOM 262 O ASP A 18 21.572 -13.142 -11.411 1.00 0.86 O ATOM 263 CB ASP A 18 24.349 -14.604 -10.471 1.00 1.28 C ATOM 264 CG ASP A 18 24.153 -15.907 -9.696 1.00 1.60 C ATOM 265 OD1 ASP A 18 23.206 -15.982 -8.930 1.00 2.03 O ATOM 266 OD2 ASP A 18 24.953 -16.810 -9.881 1.00 2.13 O ATOM 0 H ASP A 18 25.326 -14.428 -12.713 1.00 0.94 H new ATOM 0 HA ASP A 18 22.694 -15.388 -11.662 1.00 1.05 H new ATOM 0 HB2 ASP A 18 25.393 -14.499 -10.767 1.00 1.28 H new ATOM 0 HB3 ASP A 18 24.110 -13.751 -9.835 1.00 1.28 H new ATOM 271 N GLU A 19 23.333 -12.283 -12.405 1.00 0.52 N ATOM 272 CA GLU A 19 22.661 -10.960 -12.556 1.00 0.41 C ATOM 273 C GLU A 19 22.758 -10.480 -14.006 1.00 0.32 C ATOM 274 O GLU A 19 23.128 -11.224 -14.893 1.00 0.53 O ATOM 275 CB GLU A 19 23.426 -10.014 -11.628 1.00 0.79 C ATOM 276 CG GLU A 19 24.917 -10.049 -11.973 1.00 0.71 C ATOM 277 CD GLU A 19 25.694 -10.684 -10.818 1.00 1.06 C ATOM 278 OE1 GLU A 19 25.292 -10.492 -9.683 1.00 1.66 O ATOM 279 OE2 GLU A 19 26.678 -11.352 -11.090 1.00 1.68 O ATOM 0 H GLU A 19 24.282 -12.333 -12.776 1.00 0.52 H new ATOM 0 HA GLU A 19 21.601 -11.007 -12.305 1.00 0.41 H new ATOM 0 HB2 GLU A 19 23.043 -8.999 -11.731 1.00 0.79 H new ATOM 0 HB3 GLU A 19 23.276 -10.308 -10.589 1.00 0.79 H new ATOM 0 HG2 GLU A 19 25.076 -10.619 -12.889 1.00 0.71 H new ATOM 0 HG3 GLU A 19 25.282 -9.039 -12.159 1.00 0.71 H new ATOM 286 N VAL A 20 22.430 -9.242 -14.254 1.00 0.29 N ATOM 287 CA VAL A 20 22.508 -8.716 -15.649 1.00 0.40 C ATOM 288 C VAL A 20 23.506 -7.557 -15.722 1.00 0.32 C ATOM 289 O VAL A 20 24.372 -7.418 -14.881 1.00 0.40 O ATOM 290 CB VAL A 20 21.090 -8.238 -15.982 1.00 0.64 C ATOM 291 CG1 VAL A 20 20.096 -9.375 -15.740 1.00 0.80 C ATOM 292 CG2 VAL A 20 20.720 -7.044 -15.095 1.00 0.70 C ATOM 0 H VAL A 20 22.112 -8.572 -13.554 1.00 0.29 H new ATOM 0 HA VAL A 20 22.851 -9.472 -16.355 1.00 0.40 H new ATOM 0 HB VAL A 20 21.053 -7.935 -17.028 1.00 0.64 H new ATOM 0 HG11 VAL A 20 19.088 -9.034 -15.977 1.00 0.80 H new ATOM 0 HG12 VAL A 20 20.351 -10.223 -16.376 1.00 0.80 H new ATOM 0 HG13 VAL A 20 20.139 -9.680 -14.694 1.00 0.80 H new ATOM 0 HG21 VAL A 20 19.711 -6.710 -15.337 1.00 0.70 H new ATOM 0 HG22 VAL A 20 20.762 -7.342 -14.047 1.00 0.70 H new ATOM 0 HG23 VAL A 20 21.424 -6.230 -15.269 1.00 0.70 H new ATOM 302 N SER A 21 23.396 -6.726 -16.722 1.00 0.40 N ATOM 303 CA SER A 21 24.342 -5.581 -16.846 1.00 0.39 C ATOM 304 C SER A 21 23.607 -4.329 -17.330 1.00 0.42 C ATOM 305 O SER A 21 22.961 -4.335 -18.359 1.00 0.67 O ATOM 306 CB SER A 21 25.371 -6.031 -17.882 1.00 0.57 C ATOM 307 OG SER A 21 24.732 -6.844 -18.859 1.00 1.25 O ATOM 0 H SER A 21 22.693 -6.790 -17.458 1.00 0.40 H new ATOM 0 HA SER A 21 24.804 -5.325 -15.893 1.00 0.39 H new ATOM 0 HB2 SER A 21 25.828 -5.163 -18.357 1.00 0.57 H new ATOM 0 HB3 SER A 21 26.172 -6.588 -17.397 1.00 0.57 H new ATOM 0 HG SER A 21 25.390 -7.132 -19.526 1.00 1.25 H new ATOM 313 N PHE A 22 23.705 -3.253 -16.599 1.00 0.45 N ATOM 314 CA PHE A 22 23.017 -1.998 -17.019 1.00 0.56 C ATOM 315 C PHE A 22 23.887 -0.782 -16.687 1.00 0.37 C ATOM 316 O PHE A 22 24.657 -0.795 -15.747 1.00 0.54 O ATOM 317 CB PHE A 22 21.708 -1.963 -16.222 1.00 0.91 C ATOM 318 CG PHE A 22 21.996 -2.128 -14.748 1.00 0.62 C ATOM 319 CD1 PHE A 22 22.623 -1.098 -14.035 1.00 1.21 C ATOM 320 CD2 PHE A 22 21.631 -3.310 -14.093 1.00 1.34 C ATOM 321 CE1 PHE A 22 22.886 -1.252 -12.669 1.00 1.26 C ATOM 322 CE2 PHE A 22 21.894 -3.464 -12.726 1.00 1.23 C ATOM 323 CZ PHE A 22 22.521 -2.434 -12.014 1.00 0.46 C ATOM 0 H PHE A 22 24.232 -3.188 -15.728 1.00 0.45 H new ATOM 0 HA PHE A 22 22.832 -1.972 -18.093 1.00 0.56 H new ATOM 0 HB2 PHE A 22 21.191 -1.019 -16.397 1.00 0.91 H new ATOM 0 HB3 PHE A 22 21.044 -2.758 -16.562 1.00 0.91 H new ATOM 0 HD1 PHE A 22 22.903 -0.185 -14.539 1.00 1.21 H new ATOM 0 HD2 PHE A 22 21.146 -4.104 -14.642 1.00 1.34 H new ATOM 0 HE1 PHE A 22 23.371 -0.458 -12.120 1.00 1.26 H new ATOM 0 HE2 PHE A 22 21.613 -4.377 -12.221 1.00 1.23 H new ATOM 0 HZ PHE A 22 22.723 -2.552 -10.960 1.00 0.46 H new ATOM 333 N LYS A 23 23.774 0.267 -17.455 1.00 0.39 N ATOM 334 CA LYS A 23 24.597 1.481 -17.188 1.00 0.38 C ATOM 335 C LYS A 23 23.798 2.494 -16.363 1.00 0.36 C ATOM 336 O LYS A 23 22.656 2.266 -16.018 1.00 0.46 O ATOM 337 CB LYS A 23 24.921 2.052 -18.570 1.00 0.61 C ATOM 338 CG LYS A 23 26.380 1.753 -18.923 1.00 1.47 C ATOM 339 CD LYS A 23 26.431 0.774 -20.097 1.00 1.59 C ATOM 340 CE LYS A 23 26.893 1.510 -21.357 1.00 2.36 C ATOM 341 NZ LYS A 23 26.842 0.489 -22.440 1.00 2.76 N ATOM 0 H LYS A 23 23.147 0.336 -18.256 1.00 0.39 H new ATOM 0 HA LYS A 23 25.498 1.251 -16.620 1.00 0.38 H new ATOM 0 HB2 LYS A 23 24.259 1.616 -19.318 1.00 0.61 H new ATOM 0 HB3 LYS A 23 24.748 3.128 -18.579 1.00 0.61 H new ATOM 0 HG2 LYS A 23 26.899 2.676 -19.183 1.00 1.47 H new ATOM 0 HG3 LYS A 23 26.895 1.330 -18.060 1.00 1.47 H new ATOM 0 HD2 LYS A 23 27.113 -0.046 -19.871 1.00 1.59 H new ATOM 0 HD3 LYS A 23 25.447 0.334 -20.260 1.00 1.59 H new ATOM 0 HE2 LYS A 23 26.243 2.356 -21.581 1.00 2.36 H new ATOM 0 HE3 LYS A 23 27.901 1.906 -21.235 1.00 2.36 H new ATOM 0 HZ1 LYS A 23 27.145 0.919 -23.337 1.00 2.76 H new ATOM 0 HZ2 LYS A 23 27.476 -0.301 -22.203 1.00 2.76 H new ATOM 0 HZ3 LYS A 23 25.869 0.135 -22.538 1.00 2.76 H new ATOM 355 N ASP A 24 24.392 3.613 -16.046 1.00 0.38 N ATOM 356 CA ASP A 24 23.668 4.642 -15.245 1.00 0.43 C ATOM 357 C ASP A 24 22.618 5.342 -16.111 1.00 0.44 C ATOM 358 O ASP A 24 22.936 5.981 -17.094 1.00 0.79 O ATOM 359 CB ASP A 24 24.749 5.631 -14.805 1.00 0.56 C ATOM 360 CG ASP A 24 24.115 6.747 -13.973 1.00 0.88 C ATOM 361 OD1 ASP A 24 23.186 7.369 -14.460 1.00 1.68 O ATOM 362 OD2 ASP A 24 24.571 6.961 -12.862 1.00 1.33 O ATOM 0 H ASP A 24 25.347 3.859 -16.307 1.00 0.38 H new ATOM 0 HA ASP A 24 23.140 4.210 -14.395 1.00 0.43 H new ATOM 0 HB2 ASP A 24 25.511 5.116 -14.220 1.00 0.56 H new ATOM 0 HB3 ASP A 24 25.248 6.053 -15.678 1.00 0.56 H new ATOM 367 N GLY A 25 21.368 5.227 -15.754 1.00 0.55 N ATOM 368 CA GLY A 25 20.300 5.887 -16.558 1.00 0.55 C ATOM 369 C GLY A 25 19.350 4.826 -17.119 1.00 0.49 C ATOM 370 O GLY A 25 18.218 5.110 -17.455 1.00 0.62 O ATOM 0 H GLY A 25 21.040 4.705 -14.941 1.00 0.55 H new ATOM 0 HA2 GLY A 25 19.748 6.593 -15.938 1.00 0.55 H new ATOM 0 HA3 GLY A 25 20.745 6.459 -17.373 1.00 0.55 H new ATOM 374 N ASP A 26 19.801 3.605 -17.224 1.00 0.47 N ATOM 375 CA ASP A 26 18.921 2.528 -17.764 1.00 0.47 C ATOM 376 C ASP A 26 17.592 2.497 -17.004 1.00 0.41 C ATOM 377 O ASP A 26 17.509 2.906 -15.863 1.00 0.38 O ATOM 378 CB ASP A 26 19.698 1.231 -17.540 1.00 0.51 C ATOM 379 CG ASP A 26 18.844 0.041 -17.978 1.00 0.91 C ATOM 380 OD1 ASP A 26 17.815 -0.184 -17.361 1.00 1.42 O ATOM 381 OD2 ASP A 26 19.231 -0.626 -18.924 1.00 1.75 O ATOM 0 H ASP A 26 20.740 3.307 -16.960 1.00 0.47 H new ATOM 0 HA ASP A 26 18.680 2.682 -18.816 1.00 0.47 H new ATOM 0 HB2 ASP A 26 20.630 1.251 -18.105 1.00 0.51 H new ATOM 0 HB3 ASP A 26 19.966 1.132 -16.488 1.00 0.51 H new ATOM 386 N ALA A 27 16.553 2.014 -17.628 1.00 0.53 N ATOM 387 CA ALA A 27 15.231 1.957 -16.942 1.00 0.57 C ATOM 388 C ALA A 27 14.885 0.510 -16.579 1.00 0.51 C ATOM 389 O ALA A 27 14.940 -0.378 -17.406 1.00 0.54 O ATOM 390 CB ALA A 27 14.232 2.507 -17.960 1.00 0.71 C ATOM 0 H ALA A 27 16.562 1.656 -18.583 1.00 0.53 H new ATOM 0 HA ALA A 27 15.223 2.528 -16.014 1.00 0.57 H new ATOM 0 HB1 ALA A 27 13.231 2.498 -17.529 1.00 0.71 H new ATOM 0 HB2 ALA A 27 14.505 3.529 -18.222 1.00 0.71 H new ATOM 0 HB3 ALA A 27 14.247 1.887 -18.856 1.00 0.71 H new ATOM 396 N ILE A 28 14.529 0.267 -15.347 1.00 0.55 N ATOM 397 CA ILE A 28 14.181 -1.122 -14.932 1.00 0.63 C ATOM 398 C ILE A 28 12.996 -1.101 -13.961 1.00 0.66 C ATOM 399 O ILE A 28 12.582 -0.057 -13.496 1.00 0.84 O ATOM 400 CB ILE A 28 15.435 -1.653 -14.238 1.00 0.97 C ATOM 401 CG1 ILE A 28 16.627 -1.549 -15.193 1.00 1.21 C ATOM 402 CG2 ILE A 28 15.223 -3.117 -13.847 1.00 1.08 C ATOM 403 CD1 ILE A 28 17.880 -2.101 -14.512 1.00 0.88 C ATOM 0 H ILE A 28 14.464 0.970 -14.610 1.00 0.55 H new ATOM 0 HA ILE A 28 13.888 -1.746 -15.777 1.00 0.63 H new ATOM 0 HB ILE A 28 15.631 -1.063 -13.343 1.00 0.97 H new ATOM 0 HG12 ILE A 28 16.423 -2.106 -16.108 1.00 1.21 H new ATOM 0 HG13 ILE A 28 16.785 -0.510 -15.481 1.00 1.21 H new ATOM 0 HG21 ILE A 28 16.118 -3.495 -13.352 1.00 1.08 H new ATOM 0 HG22 ILE A 28 14.374 -3.193 -13.168 1.00 1.08 H new ATOM 0 HG23 ILE A 28 15.026 -3.708 -14.742 1.00 1.08 H new ATOM 0 HD11 ILE A 28 18.727 -2.026 -15.193 1.00 0.88 H new ATOM 0 HD12 ILE A 28 18.088 -1.525 -13.610 1.00 0.88 H new ATOM 0 HD13 ILE A 28 17.719 -3.146 -14.246 1.00 0.88 H new ATOM 415 N ILE A 29 12.448 -2.244 -13.651 1.00 0.86 N ATOM 416 CA ILE A 29 11.291 -2.283 -12.710 1.00 1.08 C ATOM 417 C ILE A 29 11.494 -3.382 -11.662 1.00 1.32 C ATOM 418 O ILE A 29 12.233 -4.323 -11.870 1.00 1.67 O ATOM 419 CB ILE A 29 10.072 -2.584 -13.585 1.00 1.19 C ATOM 420 CG1 ILE A 29 10.216 -3.968 -14.226 1.00 1.57 C ATOM 421 CG2 ILE A 29 9.964 -1.527 -14.685 1.00 1.96 C ATOM 422 CD1 ILE A 29 8.899 -4.732 -14.083 1.00 2.22 C ATOM 0 H ILE A 29 12.750 -3.151 -14.007 1.00 0.86 H new ATOM 0 HA ILE A 29 11.173 -1.347 -12.164 1.00 1.08 H new ATOM 0 HB ILE A 29 9.175 -2.567 -12.966 1.00 1.19 H new ATOM 0 HG12 ILE A 29 10.479 -3.868 -15.279 1.00 1.57 H new ATOM 0 HG13 ILE A 29 11.024 -4.521 -13.747 1.00 1.57 H new ATOM 0 HG21 ILE A 29 9.096 -1.739 -15.310 1.00 1.96 H new ATOM 0 HG22 ILE A 29 9.853 -0.541 -14.233 1.00 1.96 H new ATOM 0 HG23 ILE A 29 10.865 -1.546 -15.298 1.00 1.96 H new ATOM 0 HD11 ILE A 29 8.999 -5.717 -14.538 1.00 2.22 H new ATOM 0 HD12 ILE A 29 8.656 -4.843 -13.026 1.00 2.22 H new ATOM 0 HD13 ILE A 29 8.102 -4.180 -14.582 1.00 2.22 H new ATOM 434 N ASN A 30 10.843 -3.267 -10.536 1.00 1.56 N ATOM 435 CA ASN A 30 10.999 -4.303 -9.475 1.00 1.93 C ATOM 436 C ASN A 30 10.023 -5.457 -9.716 1.00 1.29 C ATOM 437 O ASN A 30 9.035 -5.602 -9.024 1.00 1.56 O ATOM 438 CB ASN A 30 10.667 -3.584 -8.168 1.00 2.78 C ATOM 439 CG ASN A 30 11.050 -4.473 -6.983 1.00 3.69 C ATOM 440 OD1 ASN A 30 11.561 -5.560 -7.165 1.00 4.12 O ATOM 441 ND2 ASN A 30 10.823 -4.054 -5.768 1.00 4.43 N ATOM 0 H ASN A 30 10.210 -2.501 -10.305 1.00 1.56 H new ATOM 0 HA ASN A 30 12.001 -4.732 -9.461 1.00 1.93 H new ATOM 0 HB2 ASN A 30 11.205 -2.638 -8.115 1.00 2.78 H new ATOM 0 HB3 ASN A 30 9.603 -3.349 -8.130 1.00 2.78 H new ATOM 0 HD21 ASN A 30 11.075 -4.639 -4.971 1.00 4.43 H new ATOM 0 HD22 ASN A 30 10.394 -3.141 -5.615 1.00 4.43 H new ATOM 448 N VAL A 31 10.292 -6.280 -10.692 1.00 1.07 N ATOM 449 CA VAL A 31 9.378 -7.424 -10.976 1.00 1.12 C ATOM 450 C VAL A 31 9.150 -8.247 -9.704 1.00 1.33 C ATOM 451 O VAL A 31 8.072 -8.754 -9.467 1.00 1.84 O ATOM 452 CB VAL A 31 10.104 -8.259 -12.032 1.00 1.69 C ATOM 453 CG1 VAL A 31 9.272 -9.498 -12.363 1.00 2.87 C ATOM 454 CG2 VAL A 31 10.296 -7.422 -13.298 1.00 1.70 C ATOM 0 H VAL A 31 11.104 -6.211 -11.305 1.00 1.07 H new ATOM 0 HA VAL A 31 8.398 -7.094 -11.321 1.00 1.12 H new ATOM 0 HB VAL A 31 11.076 -8.567 -11.647 1.00 1.69 H new ATOM 0 HG11 VAL A 31 9.789 -10.093 -13.116 1.00 2.87 H new ATOM 0 HG12 VAL A 31 9.133 -10.094 -11.461 1.00 2.87 H new ATOM 0 HG13 VAL A 31 8.300 -9.191 -12.748 1.00 2.87 H new ATOM 0 HG21 VAL A 31 10.813 -8.016 -14.052 1.00 1.70 H new ATOM 0 HG22 VAL A 31 9.323 -7.115 -13.682 1.00 1.70 H new ATOM 0 HG23 VAL A 31 10.888 -6.538 -13.063 1.00 1.70 H new ATOM 464 N GLN A 32 10.158 -8.384 -8.886 1.00 1.13 N ATOM 465 CA GLN A 32 9.997 -9.173 -7.630 1.00 1.53 C ATOM 466 C GLN A 32 11.209 -8.967 -6.717 1.00 1.27 C ATOM 467 O GLN A 32 12.091 -8.184 -7.008 1.00 1.61 O ATOM 468 CB GLN A 32 9.912 -10.630 -8.087 1.00 1.97 C ATOM 469 CG GLN A 32 8.445 -11.059 -8.161 1.00 2.37 C ATOM 470 CD GLN A 32 8.282 -12.434 -7.512 1.00 2.72 C ATOM 471 OE1 GLN A 32 9.254 -13.113 -7.248 1.00 2.95 O ATOM 472 NE2 GLN A 32 7.084 -12.877 -7.242 1.00 3.32 N ATOM 0 H GLN A 32 11.085 -7.985 -9.032 1.00 1.13 H new ATOM 0 HA GLN A 32 9.117 -8.871 -7.062 1.00 1.53 H new ATOM 0 HB2 GLN A 32 10.385 -10.744 -9.063 1.00 1.97 H new ATOM 0 HB3 GLN A 32 10.455 -11.272 -7.393 1.00 1.97 H new ATOM 0 HG2 GLN A 32 7.815 -10.328 -7.653 1.00 2.37 H new ATOM 0 HG3 GLN A 32 8.117 -11.094 -9.200 1.00 2.37 H new ATOM 0 HE21 GLN A 32 6.268 -12.307 -7.464 1.00 3.32 H new ATOM 0 HE22 GLN A 32 6.964 -13.793 -6.809 1.00 3.32 H new ATOM 481 N ALA A 33 11.260 -9.664 -5.615 1.00 1.42 N ATOM 482 CA ALA A 33 12.416 -9.507 -4.686 1.00 1.36 C ATOM 483 C ALA A 33 12.393 -10.608 -3.621 1.00 1.55 C ATOM 484 O ALA A 33 11.345 -11.045 -3.189 1.00 1.84 O ATOM 485 CB ALA A 33 12.222 -8.134 -4.042 1.00 1.76 C ATOM 0 H ALA A 33 10.552 -10.335 -5.317 1.00 1.42 H new ATOM 0 HA ALA A 33 13.373 -9.584 -5.201 1.00 1.36 H new ATOM 0 HB1 ALA A 33 13.035 -7.942 -3.342 1.00 1.76 H new ATOM 0 HB2 ALA A 33 12.221 -7.366 -4.816 1.00 1.76 H new ATOM 0 HB3 ALA A 33 11.272 -8.113 -3.509 1.00 1.76 H new ATOM 491 N ILE A 34 13.541 -11.059 -3.196 1.00 1.59 N ATOM 492 CA ILE A 34 13.584 -12.131 -2.160 1.00 1.97 C ATOM 493 C ILE A 34 13.414 -11.524 -0.764 1.00 1.97 C ATOM 494 O ILE A 34 12.379 -11.655 -0.143 1.00 2.24 O ATOM 495 CB ILE A 34 14.967 -12.767 -2.306 1.00 2.25 C ATOM 496 CG1 ILE A 34 15.081 -13.425 -3.683 1.00 2.67 C ATOM 497 CG2 ILE A 34 15.161 -13.825 -1.219 1.00 2.82 C ATOM 498 CD1 ILE A 34 16.299 -12.863 -4.418 1.00 3.53 C ATOM 0 H ILE A 34 14.451 -10.732 -3.521 1.00 1.59 H new ATOM 0 HA ILE A 34 12.785 -12.862 -2.287 1.00 1.97 H new ATOM 0 HB ILE A 34 15.733 -11.998 -2.204 1.00 2.25 H new ATOM 0 HG12 ILE A 34 15.175 -14.506 -3.575 1.00 2.67 H new ATOM 0 HG13 ILE A 34 14.176 -13.240 -4.262 1.00 2.67 H new ATOM 0 HG21 ILE A 34 16.147 -14.278 -1.324 1.00 2.82 H new ATOM 0 HG22 ILE A 34 15.079 -13.358 -0.238 1.00 2.82 H new ATOM 0 HG23 ILE A 34 14.396 -14.595 -1.320 1.00 2.82 H new ATOM 0 HD11 ILE A 34 16.380 -13.332 -5.399 1.00 3.53 H new ATOM 0 HD12 ILE A 34 16.186 -11.786 -4.539 1.00 3.53 H new ATOM 0 HD13 ILE A 34 17.200 -13.071 -3.841 1.00 3.53 H new ATOM 510 N ASP A 35 14.423 -10.861 -0.268 1.00 2.11 N ATOM 511 CA ASP A 35 14.318 -10.246 1.087 1.00 2.56 C ATOM 512 C ASP A 35 15.572 -9.422 1.391 1.00 2.22 C ATOM 513 O ASP A 35 15.527 -8.210 1.464 1.00 2.61 O ATOM 514 CB ASP A 35 14.205 -11.428 2.051 1.00 3.32 C ATOM 515 CG ASP A 35 14.038 -10.907 3.480 1.00 4.15 C ATOM 516 OD1 ASP A 35 14.862 -10.111 3.899 1.00 4.58 O ATOM 517 OD2 ASP A 35 13.088 -11.312 4.130 1.00 4.68 O ATOM 0 H ASP A 35 15.315 -10.718 -0.742 1.00 2.11 H new ATOM 0 HA ASP A 35 13.466 -9.571 1.170 1.00 2.56 H new ATOM 0 HB2 ASP A 35 13.354 -12.053 1.779 1.00 3.32 H new ATOM 0 HB3 ASP A 35 15.095 -12.053 1.982 1.00 3.32 H new ATOM 522 N GLU A 36 16.691 -10.070 1.566 1.00 2.22 N ATOM 523 CA GLU A 36 17.946 -9.322 1.864 1.00 2.36 C ATOM 524 C GLU A 36 19.102 -9.879 1.027 1.00 1.81 C ATOM 525 O GLU A 36 19.791 -10.794 1.434 1.00 2.36 O ATOM 526 CB GLU A 36 18.201 -9.552 3.354 1.00 3.04 C ATOM 527 CG GLU A 36 18.414 -8.207 4.052 1.00 4.02 C ATOM 528 CD GLU A 36 19.811 -8.169 4.674 1.00 4.98 C ATOM 529 OE1 GLU A 36 20.738 -7.789 3.977 1.00 5.59 O ATOM 530 OE2 GLU A 36 19.931 -8.519 5.836 1.00 5.40 O ATOM 0 H GLU A 36 16.791 -11.084 1.516 1.00 2.22 H new ATOM 0 HA GLU A 36 17.863 -8.262 1.626 1.00 2.36 H new ATOM 0 HB2 GLU A 36 17.356 -10.075 3.801 1.00 3.04 H new ATOM 0 HB3 GLU A 36 19.077 -10.186 3.490 1.00 3.04 H new ATOM 0 HG2 GLU A 36 18.301 -7.392 3.337 1.00 4.02 H new ATOM 0 HG3 GLU A 36 17.657 -8.062 4.823 1.00 4.02 H new ATOM 537 N GLY A 37 19.318 -9.334 -0.138 1.00 1.50 N ATOM 538 CA GLY A 37 20.427 -9.833 -1.000 1.00 1.59 C ATOM 539 C GLY A 37 20.104 -9.542 -2.466 1.00 1.38 C ATOM 540 O GLY A 37 19.486 -10.337 -3.145 1.00 2.20 O ATOM 0 H GLY A 37 18.775 -8.565 -0.531 1.00 1.50 H new ATOM 0 HA2 GLY A 37 21.364 -9.351 -0.720 1.00 1.59 H new ATOM 0 HA3 GLY A 37 20.563 -10.904 -0.852 1.00 1.59 H new ATOM 544 N TRP A 38 20.518 -8.406 -2.960 1.00 0.88 N ATOM 545 CA TRP A 38 20.235 -8.062 -4.383 1.00 0.61 C ATOM 546 C TRP A 38 18.737 -8.189 -4.673 1.00 0.52 C ATOM 547 O TRP A 38 17.960 -8.576 -3.822 1.00 0.67 O ATOM 548 CB TRP A 38 21.028 -9.080 -5.204 1.00 0.70 C ATOM 549 CG TRP A 38 22.468 -8.678 -5.243 1.00 0.74 C ATOM 550 CD1 TRP A 38 23.251 -8.488 -4.157 1.00 0.96 C ATOM 551 CD2 TRP A 38 23.307 -8.417 -6.405 1.00 0.65 C ATOM 552 NE1 TRP A 38 24.518 -8.125 -4.578 1.00 1.01 N ATOM 553 CE2 TRP A 38 24.603 -8.068 -5.955 1.00 0.83 C ATOM 554 CE3 TRP A 38 23.073 -8.448 -7.792 1.00 0.52 C ATOM 555 CZ2 TRP A 38 25.630 -7.761 -6.849 1.00 0.84 C ATOM 556 CZ3 TRP A 38 24.104 -8.139 -8.694 1.00 0.56 C ATOM 557 CH2 TRP A 38 25.380 -7.797 -8.224 1.00 0.70 C ATOM 0 H TRP A 38 21.040 -7.701 -2.439 1.00 0.88 H new ATOM 0 HA TRP A 38 20.518 -7.037 -4.622 1.00 0.61 H new ATOM 0 HB2 TRP A 38 20.929 -10.073 -4.766 1.00 0.70 H new ATOM 0 HB3 TRP A 38 20.628 -9.137 -6.216 1.00 0.70 H new ATOM 0 HD1 TRP A 38 22.939 -8.601 -3.129 1.00 0.96 H new ATOM 0 HE1 TRP A 38 25.295 -7.924 -3.948 1.00 1.01 H new ATOM 0 HE3 TRP A 38 22.094 -8.711 -8.165 1.00 0.52 H new ATOM 0 HZ2 TRP A 38 26.611 -7.498 -6.481 1.00 0.84 H new ATOM 0 HZ3 TRP A 38 23.913 -8.165 -9.757 1.00 0.56 H new ATOM 0 HH2 TRP A 38 26.169 -7.562 -8.923 1.00 0.70 H new ATOM 568 N MET A 39 18.326 -7.868 -5.869 1.00 0.46 N ATOM 569 CA MET A 39 16.879 -7.972 -6.215 1.00 0.54 C ATOM 570 C MET A 39 16.715 -8.646 -7.581 1.00 0.46 C ATOM 571 O MET A 39 17.588 -9.355 -8.040 1.00 0.57 O ATOM 572 CB MET A 39 16.377 -6.527 -6.258 1.00 0.75 C ATOM 573 CG MET A 39 17.166 -5.740 -7.305 1.00 0.85 C ATOM 574 SD MET A 39 16.088 -4.503 -8.070 1.00 1.44 S ATOM 575 CE MET A 39 15.854 -3.467 -6.605 1.00 1.74 C ATOM 0 H MET A 39 18.929 -7.538 -6.622 1.00 0.46 H new ATOM 0 HA MET A 39 16.320 -8.572 -5.497 1.00 0.54 H new ATOM 0 HB2 MET A 39 15.314 -6.508 -6.499 1.00 0.75 H new ATOM 0 HB3 MET A 39 16.490 -6.063 -5.278 1.00 0.75 H new ATOM 0 HG2 MET A 39 18.023 -5.253 -6.840 1.00 0.85 H new ATOM 0 HG3 MET A 39 17.558 -6.416 -8.065 1.00 0.85 H new ATOM 0 HE1 MET A 39 15.424 -2.510 -6.901 1.00 1.74 H new ATOM 0 HE2 MET A 39 15.181 -3.968 -5.909 1.00 1.74 H new ATOM 0 HE3 MET A 39 16.816 -3.298 -6.121 1.00 1.74 H new ATOM 585 N TYR A 40 15.606 -8.433 -8.235 1.00 0.45 N ATOM 586 CA TYR A 40 15.397 -9.066 -9.569 1.00 0.40 C ATOM 587 C TYR A 40 14.629 -8.117 -10.493 1.00 0.45 C ATOM 588 O TYR A 40 13.542 -7.675 -10.181 1.00 0.61 O ATOM 589 CB TYR A 40 14.572 -10.323 -9.285 1.00 0.46 C ATOM 590 CG TYR A 40 14.546 -11.198 -10.515 1.00 0.74 C ATOM 591 CD1 TYR A 40 15.710 -11.857 -10.930 1.00 1.20 C ATOM 592 CD2 TYR A 40 13.359 -11.351 -11.241 1.00 1.23 C ATOM 593 CE1 TYR A 40 15.686 -12.669 -12.070 1.00 1.65 C ATOM 594 CE2 TYR A 40 13.335 -12.163 -12.381 1.00 1.67 C ATOM 595 CZ TYR A 40 14.499 -12.822 -12.796 1.00 1.76 C ATOM 596 OH TYR A 40 14.475 -13.622 -13.920 1.00 2.30 O ATOM 0 H TYR A 40 14.837 -7.850 -7.905 1.00 0.45 H new ATOM 0 HA TYR A 40 16.338 -9.299 -10.067 1.00 0.40 H new ATOM 0 HB2 TYR A 40 15.001 -10.870 -8.446 1.00 0.46 H new ATOM 0 HB3 TYR A 40 13.557 -10.048 -9.000 1.00 0.46 H new ATOM 0 HD1 TYR A 40 16.626 -11.739 -10.370 1.00 1.20 H new ATOM 0 HD2 TYR A 40 12.461 -10.842 -10.921 1.00 1.23 H new ATOM 0 HE1 TYR A 40 16.584 -13.178 -12.390 1.00 1.65 H new ATOM 0 HE2 TYR A 40 12.419 -12.281 -12.941 1.00 1.67 H new ATOM 0 HH TYR A 40 13.573 -13.619 -14.304 1.00 2.30 H new ATOM 606 N GLY A 41 15.188 -7.803 -11.630 1.00 0.45 N ATOM 607 CA GLY A 41 14.492 -6.884 -12.576 1.00 0.58 C ATOM 608 C GLY A 41 14.867 -7.253 -14.012 1.00 0.47 C ATOM 609 O GLY A 41 15.724 -8.081 -14.246 1.00 0.47 O ATOM 0 H GLY A 41 16.097 -8.143 -11.945 1.00 0.45 H new ATOM 0 HA2 GLY A 41 13.413 -6.955 -12.441 1.00 0.58 H new ATOM 0 HA3 GLY A 41 14.772 -5.851 -12.369 1.00 0.58 H new ATOM 613 N THR A 42 14.231 -6.646 -14.977 1.00 0.47 N ATOM 614 CA THR A 42 14.555 -6.966 -16.397 1.00 0.43 C ATOM 615 C THR A 42 15.026 -5.708 -17.132 1.00 0.38 C ATOM 616 O THR A 42 14.239 -4.854 -17.488 1.00 0.47 O ATOM 617 CB THR A 42 13.244 -7.477 -16.999 1.00 0.52 C ATOM 618 OG1 THR A 42 12.846 -8.662 -16.323 1.00 0.62 O ATOM 619 CG2 THR A 42 13.446 -7.778 -18.485 1.00 0.55 C ATOM 0 H THR A 42 13.503 -5.944 -14.844 1.00 0.47 H new ATOM 0 HA THR A 42 15.356 -7.700 -16.479 1.00 0.43 H new ATOM 0 HB THR A 42 12.471 -6.717 -16.887 1.00 0.52 H new ATOM 0 HG1 THR A 42 12.006 -8.990 -16.706 1.00 0.62 H new ATOM 0 HG21 THR A 42 12.512 -8.142 -18.913 1.00 0.55 H new ATOM 0 HG22 THR A 42 13.752 -6.869 -19.002 1.00 0.55 H new ATOM 0 HG23 THR A 42 14.218 -8.538 -18.600 1.00 0.55 H new ATOM 627 N VAL A 43 16.305 -5.591 -17.365 1.00 0.37 N ATOM 628 CA VAL A 43 16.829 -4.391 -18.082 1.00 0.37 C ATOM 629 C VAL A 43 16.065 -4.179 -19.392 1.00 0.40 C ATOM 630 O VAL A 43 16.050 -5.030 -20.259 1.00 0.49 O ATOM 631 CB VAL A 43 18.306 -4.692 -18.364 1.00 0.43 C ATOM 632 CG1 VAL A 43 19.106 -4.597 -17.064 1.00 0.46 C ATOM 633 CG2 VAL A 43 18.457 -6.099 -18.950 1.00 0.89 C ATOM 0 H VAL A 43 17.011 -6.274 -17.090 1.00 0.37 H new ATOM 0 HA VAL A 43 16.710 -3.482 -17.492 1.00 0.37 H new ATOM 0 HB VAL A 43 18.683 -3.964 -19.082 1.00 0.43 H new ATOM 0 HG11 VAL A 43 20.155 -4.811 -17.266 1.00 0.46 H new ATOM 0 HG12 VAL A 43 19.014 -3.592 -16.652 1.00 0.46 H new ATOM 0 HG13 VAL A 43 18.720 -5.320 -16.346 1.00 0.46 H new ATOM 0 HG21 VAL A 43 19.510 -6.300 -19.146 1.00 0.89 H new ATOM 0 HG22 VAL A 43 18.073 -6.832 -18.240 1.00 0.89 H new ATOM 0 HG23 VAL A 43 17.895 -6.167 -19.882 1.00 0.89 H new ATOM 643 N GLN A 44 15.430 -3.048 -19.540 1.00 0.45 N ATOM 644 CA GLN A 44 14.666 -2.779 -20.793 1.00 0.53 C ATOM 645 C GLN A 44 15.611 -2.352 -21.925 1.00 0.59 C ATOM 646 O GLN A 44 15.183 -2.098 -23.033 1.00 0.70 O ATOM 647 CB GLN A 44 13.711 -1.640 -20.436 1.00 0.61 C ATOM 648 CG GLN A 44 12.709 -2.122 -19.386 1.00 1.19 C ATOM 649 CD GLN A 44 11.898 -3.289 -19.951 1.00 1.85 C ATOM 650 OE1 GLN A 44 11.858 -4.355 -19.369 1.00 2.40 O ATOM 651 NE2 GLN A 44 11.244 -3.132 -21.069 1.00 2.44 N ATOM 0 H GLN A 44 15.407 -2.299 -18.848 1.00 0.45 H new ATOM 0 HA GLN A 44 14.138 -3.665 -21.146 1.00 0.53 H new ATOM 0 HB2 GLN A 44 14.272 -0.787 -20.054 1.00 0.61 H new ATOM 0 HB3 GLN A 44 13.184 -1.301 -21.328 1.00 0.61 H new ATOM 0 HG2 GLN A 44 13.234 -2.434 -18.483 1.00 1.19 H new ATOM 0 HG3 GLN A 44 12.043 -1.307 -19.102 1.00 1.19 H new ATOM 0 HE21 GLN A 44 11.277 -2.237 -21.558 1.00 2.44 H new ATOM 0 HE22 GLN A 44 10.700 -3.904 -21.454 1.00 2.44 H new ATOM 660 N ARG A 45 16.889 -2.270 -21.662 1.00 0.61 N ATOM 661 CA ARG A 45 17.841 -1.860 -22.733 1.00 0.70 C ATOM 662 C ARG A 45 18.063 -3.019 -23.707 1.00 0.72 C ATOM 663 O ARG A 45 17.944 -2.868 -24.907 1.00 0.93 O ATOM 664 CB ARG A 45 19.139 -1.516 -22.001 1.00 0.78 C ATOM 665 CG ARG A 45 19.253 0.002 -21.848 1.00 1.14 C ATOM 666 CD ARG A 45 20.722 0.418 -21.958 1.00 1.45 C ATOM 667 NE ARG A 45 20.891 0.858 -23.371 1.00 1.81 N ATOM 668 CZ ARG A 45 21.060 2.123 -23.644 1.00 2.36 C ATOM 669 NH1 ARG A 45 22.121 2.748 -23.210 1.00 2.99 N ATOM 670 NH2 ARG A 45 20.169 2.763 -24.351 1.00 2.90 N ATOM 0 H ARG A 45 17.312 -2.469 -20.755 1.00 0.61 H new ATOM 0 HA ARG A 45 17.471 -1.018 -23.318 1.00 0.70 H new ATOM 0 HB2 ARG A 45 19.153 -1.993 -21.021 1.00 0.78 H new ATOM 0 HB3 ARG A 45 19.995 -1.901 -22.556 1.00 0.78 H new ATOM 0 HG2 ARG A 45 18.664 0.501 -22.618 1.00 1.14 H new ATOM 0 HG3 ARG A 45 18.847 0.313 -20.885 1.00 1.14 H new ATOM 0 HD2 ARG A 45 20.958 1.224 -21.263 1.00 1.45 H new ATOM 0 HD3 ARG A 45 21.387 -0.413 -21.721 1.00 1.45 H new ATOM 0 HE ARG A 45 20.875 0.171 -24.125 1.00 1.81 H new ATOM 0 HH11 ARG A 45 22.817 2.248 -22.658 1.00 2.99 H new ATOM 0 HH12 ARG A 45 22.253 3.737 -23.423 1.00 2.99 H new ATOM 0 HH21 ARG A 45 19.340 2.275 -24.690 1.00 2.90 H new ATOM 0 HH22 ARG A 45 20.301 3.752 -24.564 1.00 2.90 H new ATOM 684 N THR A 46 18.382 -4.176 -23.198 1.00 0.70 N ATOM 685 CA THR A 46 18.608 -5.349 -24.090 1.00 0.79 C ATOM 686 C THR A 46 17.551 -6.426 -23.825 1.00 0.76 C ATOM 687 O THR A 46 17.328 -7.302 -24.636 1.00 0.90 O ATOM 688 CB THR A 46 20.002 -5.862 -23.724 1.00 0.87 C ATOM 689 OG1 THR A 46 20.051 -6.143 -22.333 1.00 0.80 O ATOM 690 CG2 THR A 46 21.046 -4.798 -24.069 1.00 1.03 C ATOM 0 H THR A 46 18.496 -4.361 -22.201 1.00 0.70 H new ATOM 0 HA THR A 46 18.535 -5.086 -25.145 1.00 0.79 H new ATOM 0 HB THR A 46 20.214 -6.771 -24.286 1.00 0.87 H new ATOM 0 HG1 THR A 46 20.964 -6.005 -22.003 1.00 0.80 H new ATOM 0 HG21 THR A 46 22.039 -5.164 -23.808 1.00 1.03 H new ATOM 0 HG22 THR A 46 21.008 -4.583 -25.137 1.00 1.03 H new ATOM 0 HG23 THR A 46 20.836 -3.887 -23.508 1.00 1.03 H new ATOM 698 N GLY A 47 16.899 -6.369 -22.694 1.00 0.66 N ATOM 699 CA GLY A 47 15.860 -7.389 -22.380 1.00 0.67 C ATOM 700 C GLY A 47 16.494 -8.539 -21.598 1.00 0.71 C ATOM 701 O GLY A 47 16.007 -9.652 -21.607 1.00 0.91 O ATOM 0 H GLY A 47 17.042 -5.660 -21.975 1.00 0.66 H new ATOM 0 HA2 GLY A 47 15.057 -6.938 -21.797 1.00 0.67 H new ATOM 0 HA3 GLY A 47 15.413 -7.764 -23.301 1.00 0.67 H new ATOM 705 N ARG A 48 17.580 -8.281 -20.921 1.00 0.71 N ATOM 706 CA ARG A 48 18.244 -9.365 -20.140 1.00 0.74 C ATOM 707 C ARG A 48 17.662 -9.433 -18.725 1.00 0.59 C ATOM 708 O ARG A 48 17.659 -8.462 -17.996 1.00 0.70 O ATOM 709 CB ARG A 48 19.722 -8.974 -20.095 1.00 0.83 C ATOM 710 CG ARG A 48 20.311 -9.044 -21.505 1.00 1.03 C ATOM 711 CD ARG A 48 21.813 -8.754 -21.447 1.00 1.30 C ATOM 712 NE ARG A 48 22.464 -10.004 -21.928 1.00 1.75 N ATOM 713 CZ ARG A 48 22.473 -11.067 -21.171 1.00 2.24 C ATOM 714 NH1 ARG A 48 22.827 -10.974 -19.919 1.00 2.94 N ATOM 715 NH2 ARG A 48 22.128 -12.223 -21.668 1.00 2.69 N ATOM 0 H ARG A 48 18.035 -7.370 -20.875 1.00 0.71 H new ATOM 0 HA ARG A 48 18.096 -10.347 -20.590 1.00 0.74 H new ATOM 0 HB2 ARG A 48 19.831 -7.966 -19.694 1.00 0.83 H new ATOM 0 HB3 ARG A 48 20.266 -9.643 -19.428 1.00 0.83 H new ATOM 0 HG2 ARG A 48 20.137 -10.031 -21.935 1.00 1.03 H new ATOM 0 HG3 ARG A 48 19.815 -8.322 -22.154 1.00 1.03 H new ATOM 0 HD2 ARG A 48 22.076 -7.904 -22.077 1.00 1.30 H new ATOM 0 HD3 ARG A 48 22.129 -8.509 -20.433 1.00 1.30 H new ATOM 0 HE ARG A 48 22.903 -10.029 -22.849 1.00 1.75 H new ATOM 0 HH11 ARG A 48 23.097 -10.070 -19.531 1.00 2.94 H new ATOM 0 HH12 ARG A 48 22.834 -11.805 -19.328 1.00 2.94 H new ATOM 0 HH21 ARG A 48 21.852 -12.295 -22.647 1.00 2.69 H new ATOM 0 HH22 ARG A 48 22.135 -13.055 -21.077 1.00 2.69 H new ATOM 729 N THR A 49 17.169 -10.575 -18.331 1.00 0.57 N ATOM 730 CA THR A 49 16.589 -10.704 -16.963 1.00 0.53 C ATOM 731 C THR A 49 17.604 -11.348 -16.016 1.00 0.47 C ATOM 732 O THR A 49 18.284 -12.292 -16.368 1.00 0.62 O ATOM 733 CB THR A 49 15.367 -11.608 -17.135 1.00 0.74 C ATOM 734 OG1 THR A 49 14.676 -11.246 -18.322 1.00 1.62 O ATOM 735 CG2 THR A 49 14.438 -11.447 -15.931 1.00 1.44 C ATOM 0 H THR A 49 17.142 -11.424 -18.896 1.00 0.57 H new ATOM 0 HA THR A 49 16.324 -9.738 -16.534 1.00 0.53 H new ATOM 0 HB THR A 49 15.689 -12.647 -17.205 1.00 0.74 H new ATOM 0 HG1 THR A 49 13.894 -11.825 -18.435 1.00 1.62 H new ATOM 0 HG21 THR A 49 13.568 -12.091 -16.054 1.00 1.44 H new ATOM 0 HG22 THR A 49 14.970 -11.726 -15.021 1.00 1.44 H new ATOM 0 HG23 THR A 49 14.114 -10.409 -15.858 1.00 1.44 H new ATOM 743 N GLY A 50 17.712 -10.847 -14.815 1.00 0.39 N ATOM 744 CA GLY A 50 18.682 -11.432 -13.847 1.00 0.39 C ATOM 745 C GLY A 50 18.626 -10.653 -12.532 1.00 0.37 C ATOM 746 O GLY A 50 17.908 -9.681 -12.405 1.00 0.44 O ATOM 0 H GLY A 50 17.170 -10.058 -14.463 1.00 0.39 H new ATOM 0 HA2 GLY A 50 18.447 -12.482 -13.670 1.00 0.39 H new ATOM 0 HA3 GLY A 50 19.690 -11.396 -14.260 1.00 0.39 H new ATOM 750 N MET A 51 19.379 -11.071 -11.551 1.00 0.39 N ATOM 751 CA MET A 51 19.368 -10.352 -10.244 1.00 0.41 C ATOM 752 C MET A 51 20.072 -8.999 -10.380 1.00 0.34 C ATOM 753 O MET A 51 20.946 -8.825 -11.206 1.00 0.35 O ATOM 754 CB MET A 51 20.137 -11.262 -9.284 1.00 0.50 C ATOM 755 CG MET A 51 19.180 -12.289 -8.676 1.00 1.03 C ATOM 756 SD MET A 51 20.131 -13.545 -7.785 1.00 1.48 S ATOM 757 CE MET A 51 19.439 -13.232 -6.142 1.00 1.71 C ATOM 0 H MET A 51 20.001 -11.878 -11.597 1.00 0.39 H new ATOM 0 HA MET A 51 18.356 -10.151 -9.892 1.00 0.41 H new ATOM 0 HB2 MET A 51 20.943 -11.770 -9.814 1.00 0.50 H new ATOM 0 HB3 MET A 51 20.599 -10.668 -8.495 1.00 0.50 H new ATOM 0 HG2 MET A 51 18.483 -11.796 -7.998 1.00 1.03 H new ATOM 0 HG3 MET A 51 18.585 -12.757 -9.460 1.00 1.03 H new ATOM 0 HE1 MET A 51 20.159 -13.533 -5.381 1.00 1.71 H new ATOM 0 HE2 MET A 51 19.221 -12.169 -6.035 1.00 1.71 H new ATOM 0 HE3 MET A 51 18.520 -13.805 -6.019 1.00 1.71 H new ATOM 767 N LEU A 52 19.701 -8.040 -9.576 1.00 0.35 N ATOM 768 CA LEU A 52 20.356 -6.699 -9.666 1.00 0.38 C ATOM 769 C LEU A 52 20.883 -6.285 -8.286 1.00 0.36 C ATOM 770 O LEU A 52 20.341 -6.685 -7.275 1.00 0.43 O ATOM 771 CB LEU A 52 19.267 -5.714 -10.130 1.00 0.50 C ATOM 772 CG LEU A 52 18.372 -6.348 -11.205 1.00 0.56 C ATOM 773 CD1 LEU A 52 17.248 -5.377 -11.567 1.00 0.90 C ATOM 774 CD2 LEU A 52 19.198 -6.650 -12.456 1.00 0.84 C ATOM 0 H LEU A 52 18.976 -8.124 -8.863 1.00 0.35 H new ATOM 0 HA LEU A 52 21.198 -6.712 -10.358 1.00 0.38 H new ATOM 0 HB2 LEU A 52 18.659 -5.411 -9.278 1.00 0.50 H new ATOM 0 HB3 LEU A 52 19.733 -4.812 -10.526 1.00 0.50 H new ATOM 0 HG LEU A 52 17.949 -7.275 -10.818 1.00 0.56 H new ATOM 0 HD11 LEU A 52 16.612 -5.825 -12.330 1.00 0.90 H new ATOM 0 HD12 LEU A 52 16.653 -5.161 -10.679 1.00 0.90 H new ATOM 0 HD13 LEU A 52 17.677 -4.451 -11.950 1.00 0.90 H new ATOM 0 HD21 LEU A 52 18.558 -7.100 -13.215 1.00 0.84 H new ATOM 0 HD22 LEU A 52 19.624 -5.724 -12.843 1.00 0.84 H new ATOM 0 HD23 LEU A 52 20.002 -7.342 -12.203 1.00 0.84 H new ATOM 786 N PRO A 53 21.927 -5.492 -8.286 1.00 0.38 N ATOM 787 CA PRO A 53 22.520 -5.026 -7.008 1.00 0.41 C ATOM 788 C PRO A 53 21.618 -3.972 -6.358 1.00 0.41 C ATOM 789 O PRO A 53 21.494 -2.864 -6.840 1.00 0.43 O ATOM 790 CB PRO A 53 23.852 -4.415 -7.432 1.00 0.52 C ATOM 791 CG PRO A 53 23.661 -4.018 -8.862 1.00 0.56 C ATOM 792 CD PRO A 53 22.645 -4.962 -9.453 1.00 0.47 C ATOM 0 HA PRO A 53 22.638 -5.822 -6.273 1.00 0.41 H new ATOM 0 HB2 PRO A 53 24.105 -3.553 -6.814 1.00 0.52 H new ATOM 0 HB3 PRO A 53 24.666 -5.132 -7.327 1.00 0.52 H new ATOM 0 HG2 PRO A 53 23.315 -2.987 -8.932 1.00 0.56 H new ATOM 0 HG3 PRO A 53 24.603 -4.076 -9.407 1.00 0.56 H new ATOM 0 HD2 PRO A 53 21.970 -4.445 -10.135 1.00 0.47 H new ATOM 0 HD3 PRO A 53 23.125 -5.759 -10.022 1.00 0.47 H new ATOM 800 N ALA A 54 20.985 -4.311 -5.268 1.00 0.53 N ATOM 801 CA ALA A 54 20.089 -3.329 -4.589 1.00 0.63 C ATOM 802 C ALA A 54 20.900 -2.140 -4.067 1.00 0.62 C ATOM 803 O ALA A 54 20.387 -1.049 -3.910 1.00 0.75 O ATOM 804 CB ALA A 54 19.463 -4.102 -3.428 1.00 0.79 C ATOM 0 H ALA A 54 21.049 -5.224 -4.818 1.00 0.53 H new ATOM 0 HA ALA A 54 19.335 -2.924 -5.264 1.00 0.63 H new ATOM 0 HB1 ALA A 54 18.788 -3.447 -2.877 1.00 0.79 H new ATOM 0 HB2 ALA A 54 18.905 -4.954 -3.817 1.00 0.79 H new ATOM 0 HB3 ALA A 54 20.249 -4.457 -2.761 1.00 0.79 H new ATOM 810 N ASN A 55 22.160 -2.340 -3.795 1.00 0.56 N ATOM 811 CA ASN A 55 22.999 -1.218 -3.282 1.00 0.61 C ATOM 812 C ASN A 55 23.489 -0.333 -4.436 1.00 0.56 C ATOM 813 O ASN A 55 24.263 0.582 -4.237 1.00 0.74 O ATOM 814 CB ASN A 55 24.181 -1.896 -2.590 1.00 0.63 C ATOM 815 CG ASN A 55 23.835 -2.155 -1.122 1.00 1.13 C ATOM 816 OD1 ASN A 55 24.606 -1.836 -0.239 1.00 1.94 O ATOM 817 ND2 ASN A 55 22.699 -2.723 -0.823 1.00 1.63 N ATOM 0 H ASN A 55 22.645 -3.230 -3.905 1.00 0.56 H new ATOM 0 HA ASN A 55 22.442 -0.568 -2.607 1.00 0.61 H new ATOM 0 HB2 ASN A 55 24.418 -2.835 -3.090 1.00 0.63 H new ATOM 0 HB3 ASN A 55 25.067 -1.265 -2.660 1.00 0.63 H new ATOM 0 HD21 ASN A 55 22.458 -2.899 0.152 1.00 1.63 H new ATOM 0 HD22 ASN A 55 22.052 -2.991 -1.565 1.00 1.63 H new ATOM 824 N TYR A 56 23.049 -0.593 -5.640 1.00 0.42 N ATOM 825 CA TYR A 56 23.499 0.241 -6.792 1.00 0.41 C ATOM 826 C TYR A 56 22.298 0.922 -7.453 1.00 0.42 C ATOM 827 O TYR A 56 22.395 2.024 -7.955 1.00 0.56 O ATOM 828 CB TYR A 56 24.157 -0.745 -7.761 1.00 0.36 C ATOM 829 CG TYR A 56 25.663 -0.649 -7.649 1.00 0.42 C ATOM 830 CD1 TYR A 56 26.272 -0.545 -6.391 1.00 1.29 C ATOM 831 CD2 TYR A 56 26.451 -0.666 -8.806 1.00 1.15 C ATOM 832 CE1 TYR A 56 27.665 -0.458 -6.292 1.00 1.33 C ATOM 833 CE2 TYR A 56 27.845 -0.580 -8.707 1.00 1.23 C ATOM 834 CZ TYR A 56 28.452 -0.476 -7.450 1.00 0.68 C ATOM 835 OH TYR A 56 29.826 -0.391 -7.352 1.00 0.84 O ATOM 0 H TYR A 56 22.400 -1.344 -5.874 1.00 0.42 H new ATOM 0 HA TYR A 56 24.184 1.032 -6.487 1.00 0.41 H new ATOM 0 HB2 TYR A 56 23.831 -1.761 -7.537 1.00 0.36 H new ATOM 0 HB3 TYR A 56 23.845 -0.528 -8.783 1.00 0.36 H new ATOM 0 HD1 TYR A 56 25.666 -0.532 -5.497 1.00 1.29 H new ATOM 0 HD2 TYR A 56 25.983 -0.746 -9.776 1.00 1.15 H new ATOM 0 HE1 TYR A 56 28.133 -0.377 -5.322 1.00 1.33 H new ATOM 0 HE2 TYR A 56 28.452 -0.594 -9.600 1.00 1.23 H new ATOM 0 HH TYR A 56 30.220 -0.419 -8.249 1.00 0.84 H new ATOM 845 N VAL A 57 21.165 0.273 -7.458 1.00 0.38 N ATOM 846 CA VAL A 57 19.958 0.884 -8.088 1.00 0.41 C ATOM 847 C VAL A 57 19.043 1.475 -7.012 1.00 0.51 C ATOM 848 O VAL A 57 19.165 1.170 -5.843 1.00 0.59 O ATOM 849 CB VAL A 57 19.261 -0.269 -8.810 1.00 0.43 C ATOM 850 CG1 VAL A 57 20.198 -0.849 -9.870 1.00 0.39 C ATOM 851 CG2 VAL A 57 18.900 -1.359 -7.798 1.00 0.52 C ATOM 0 H VAL A 57 21.022 -0.653 -7.054 1.00 0.38 H new ATOM 0 HA VAL A 57 20.213 1.696 -8.769 1.00 0.41 H new ATOM 0 HB VAL A 57 18.354 0.098 -9.290 1.00 0.43 H new ATOM 0 HG11 VAL A 57 19.701 -1.671 -10.385 1.00 0.39 H new ATOM 0 HG12 VAL A 57 20.457 -0.073 -10.591 1.00 0.39 H new ATOM 0 HG13 VAL A 57 21.106 -1.217 -9.391 1.00 0.39 H new ATOM 0 HG21 VAL A 57 18.403 -2.182 -8.311 1.00 0.52 H new ATOM 0 HG22 VAL A 57 19.808 -1.726 -7.319 1.00 0.52 H new ATOM 0 HG23 VAL A 57 18.232 -0.947 -7.042 1.00 0.52 H new ATOM 861 N GLU A 58 18.125 2.319 -7.399 1.00 0.59 N ATOM 862 CA GLU A 58 17.202 2.928 -6.399 1.00 0.72 C ATOM 863 C GLU A 58 15.942 3.452 -7.091 1.00 0.66 C ATOM 864 O GLU A 58 15.885 3.560 -8.300 1.00 0.63 O ATOM 865 CB GLU A 58 17.993 4.081 -5.779 1.00 0.84 C ATOM 866 CG GLU A 58 18.408 5.064 -6.875 1.00 1.16 C ATOM 867 CD GLU A 58 18.721 6.425 -6.249 1.00 1.47 C ATOM 868 OE1 GLU A 58 19.696 6.509 -5.521 1.00 1.73 O ATOM 869 OE2 GLU A 58 17.981 7.359 -6.509 1.00 2.17 O ATOM 0 H GLU A 58 17.974 2.613 -8.364 1.00 0.59 H new ATOM 0 HA GLU A 58 16.875 2.209 -5.648 1.00 0.72 H new ATOM 0 HB2 GLU A 58 17.387 4.590 -5.030 1.00 0.84 H new ATOM 0 HB3 GLU A 58 18.875 3.697 -5.267 1.00 0.84 H new ATOM 0 HG2 GLU A 58 19.282 4.686 -7.405 1.00 1.16 H new ATOM 0 HG3 GLU A 58 17.609 5.165 -7.609 1.00 1.16 H new ATOM 876 N ALA A 59 14.930 3.779 -6.335 1.00 0.76 N ATOM 877 CA ALA A 59 13.674 4.295 -6.951 1.00 0.83 C ATOM 878 C ALA A 59 13.798 5.795 -7.230 1.00 0.81 C ATOM 879 O ALA A 59 14.695 6.455 -6.743 1.00 1.06 O ATOM 880 CB ALA A 59 12.585 4.032 -5.910 1.00 1.04 C ATOM 0 H ALA A 59 14.918 3.711 -5.317 1.00 0.76 H new ATOM 0 HA ALA A 59 13.453 3.813 -7.903 1.00 0.83 H new ATOM 0 HB1 ALA A 59 11.626 4.385 -6.289 1.00 1.04 H new ATOM 0 HB2 ALA A 59 12.524 2.962 -5.709 1.00 1.04 H new ATOM 0 HB3 ALA A 59 12.827 4.561 -4.988 1.00 1.04 H new ATOM 886 N ILE A 60 12.905 6.338 -8.012 1.00 0.99 N ATOM 887 CA ILE A 60 12.973 7.795 -8.322 1.00 1.11 C ATOM 888 C ILE A 60 11.567 8.401 -8.325 1.00 1.36 C ATOM 889 O ILE A 60 11.384 9.421 -8.968 1.00 1.66 O ATOM 890 CB ILE A 60 13.594 7.875 -9.716 1.00 1.12 C ATOM 891 CG1 ILE A 60 12.744 7.066 -10.699 1.00 1.22 C ATOM 892 CG2 ILE A 60 15.011 7.302 -9.678 1.00 1.01 C ATOM 893 CD1 ILE A 60 12.775 7.737 -12.074 1.00 1.50 C ATOM 894 OXT ILE A 60 10.697 7.834 -7.684 1.00 1.96 O ATOM 0 H ILE A 60 12.132 5.836 -8.449 1.00 0.99 H new ATOM 0 HA ILE A 60 13.555 8.347 -7.584 1.00 1.11 H new ATOM 0 HB ILE A 60 13.632 8.916 -10.037 1.00 1.12 H new ATOM 0 HG12 ILE A 60 13.124 6.047 -10.771 1.00 1.22 H new ATOM 0 HG13 ILE A 60 11.718 6.999 -10.339 1.00 1.22 H new ATOM 0 HG21 ILE A 60 15.453 7.359 -10.673 1.00 1.01 H new ATOM 0 HG22 ILE A 60 15.617 7.877 -8.978 1.00 1.01 H new ATOM 0 HG23 ILE A 60 14.974 6.261 -9.357 1.00 1.01 H new ATOM 0 HD11 ILE A 60 12.170 7.161 -12.774 1.00 1.50 H new ATOM 0 HD12 ILE A 60 12.375 8.748 -11.995 1.00 1.50 H new ATOM 0 HD13 ILE A 60 13.803 7.781 -12.434 1.00 1.50 H new TER 906 ILE A 60 END