USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 494 hydrogens (0 hets) HEADER CARDIOTOXIN 12-MAR-94 2CRT TITLE CARDIOTOXIN III FROM TAIWAN COBRA (NAJA NAJA ATRA) TITLE 2 DETERMINATION OF STRUCTURE IN SOLUTION AND COMPARISON WITH TITLE 3 SHORT NEUROTOXINS COMPND MOL_ID: 1; COMPND 2 MOLECULE: CARDIOTOXIN III; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; SOURCE 3 ORGANISM_COMMON: CHINESE COBRA; SOURCE 4 ORGANISM_TAXID: 8656 KEYWDS CARDIOTOXIN EXPDTA SOLUTION NMR AUTHOR R.BHASKARAN,C.C.HUANG,K.D.CHANG,C.YU REVDAT 3 24-FEB-09 2CRT 1 VERSN REVDAT 2 01-APR-03 2CRT 1 JRNL REVDAT 1 01-NOV-94 2CRT 0 JRNL AUTH R.BHASKARAN,C.C.HUANG,D.K.CHANG,C.YU JRNL TITL CARDIOTOXIN III FROM THE TAIWAN COBRA (NAJA NAJA JRNL TITL 2 ATRA). DETERMINATION OF STRUCTURE IN SOLUTION AND JRNL TITL 3 COMPARISON WITH SHORT NEUROTOXINS. JRNL REF J.MOL.BIOL. V. 235 1291 1994 JRNL REFN ISSN 0022-2836 JRNL PMID 8308891 JRNL DOI 10.1006/JMBI.1994.1082 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2CRT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 CYS A 3 -154.91 -119.90 REMARK 500 VAL A 7 -100.80 -98.24 REMARK 500 LEU A 9 -137.03 -179.36 REMARK 500 PHE A 10 -71.25 -133.59 REMARK 500 LYS A 18 -141.01 -137.64 REMARK 500 ASN A 19 -21.33 -161.11 REMARK 500 ALA A 28 -25.83 -36.59 REMARK 500 THR A 29 -82.40 -175.24 REMARK 500 LYS A 31 136.31 -27.96 REMARK 500 PRO A 43 -103.31 -60.96 REMARK 500 LYS A 44 124.30 172.50 REMARK 500 SER A 45 -139.16 -32.77 REMARK 500 SER A 46 -75.59 171.58 REMARK 500 LEU A 47 -26.06 -153.90 REMARK 500 ASP A 57 111.79 104.61 REMARK 500 ARG A 58 -18.91 81.11 REMARK 500 CYS A 59 7.37 -68.06 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 36 0.26 SIDE_CHAIN REMARK 500 ARG A 58 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2CRS RELATED DB: PDB DBREF 2CRT A 1 60 UNP P60301 CTX3_NAJAT 22 81 SEQRES 1 A 60 LEU LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR SEQRES 2 A 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET SEQRES 3 A 60 VAL ALA THR PRO LYS VAL PRO VAL LYS ARG GLY CYS ILE SEQRES 4 A 60 ASP VAL CYS PRO LYS SER SER LEU LEU VAL LYS TYR VAL SEQRES 5 A 60 CYS CYS ASN THR ASP ARG CYS ASN SHEET 1 S1 2 LEU A 1 LYS A 5 0 SHEET 2 S1 2 PHE A 10 CYS A 14 -1 SHEET 1 S2 3 LEU A 20 MET A 26 0 SHEET 2 S2 3 VAL A 34 ILE A 39 -1 SHEET 3 S2 3 LYS A 50 ASN A 55 -1 SSBOND *** CYS A 3 CYS A 21 1555 1555 2.02 SSBOND *** CYS A 14 CYS A 38 1555 1555 2.01 SSBOND *** CYS A 42 CYS A 53 1555 1555 2.02 SSBOND *** CYS A 54 CYS A 59 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ -149:sc= -0.109 (180deg=-0.642) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.32! C(o=-2.3!,f=-2.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -1.7! (180deg=-1.84!) USER MOD Single : A 13 THR OG1 : rot -31:sc= 0.36 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -7.95! C(o=-8!,f=-21!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -112:sc= 0 (180deg=-0.381) USER MOD Single : A 29 THR OG1 : rot 169:sc= -19.1! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -155:sc= -12! (180deg=-13.5!) USER MOD Single : A 45 SER OG : rot 93:sc= -1.82! USER MOD Single : A 46 SER OG : rot 180:sc= -1.36! USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 179:sc= -1.6! USER MOD Single : A 55 ASN : amide:sc= -2.59! C(o=-2.6!,f=-4.5!) USER MOD Single : A 56 THR OG1 : rot 87:sc= 0.718 USER MOD Single : A 60 ASN : amide:sc= -5.37! C(o=-5.4!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.825 6.867 0.006 1.00 1.76 N ATOM 2 CA LEU A 1 12.032 6.006 0.919 1.00 0.90 C ATOM 3 C LEU A 1 11.849 4.631 0.268 1.00 0.73 C ATOM 4 O LEU A 1 12.036 4.471 -0.924 1.00 0.90 O ATOM 5 CB LEU A 1 10.658 6.639 1.165 1.00 1.16 C ATOM 6 CG LEU A 1 10.813 8.094 1.633 1.00 1.61 C ATOM 7 CD1 LEU A 1 9.429 8.662 1.957 1.00 2.23 C ATOM 8 CD2 LEU A 1 11.676 8.150 2.900 1.00 2.57 C ATOM 0 H1 LEU A 1 13.389 7.538 0.565 1.00 1.76 H new ATOM 0 H2 LEU A 1 13.459 6.274 -0.567 1.00 1.76 H new ATOM 0 H3 LEU A 1 12.183 7.392 -0.621 1.00 1.76 H new ATOM 0 HA LEU A 1 12.553 5.902 1.871 1.00 0.90 H new ATOM 0 HB2 LEU A 1 10.067 6.606 0.250 1.00 1.16 H new ATOM 0 HB3 LEU A 1 10.116 6.065 1.916 1.00 1.16 H new ATOM 0 HG LEU A 1 11.290 8.675 0.844 1.00 1.61 H new ATOM 0 HD11 LEU A 1 9.529 9.695 2.290 1.00 2.23 H new ATOM 0 HD12 LEU A 1 8.803 8.627 1.065 1.00 2.23 H new ATOM 0 HD13 LEU A 1 8.968 8.069 2.747 1.00 2.23 H new ATOM 0 HD21 LEU A 1 11.780 9.186 3.224 1.00 2.57 H new ATOM 0 HD22 LEU A 1 11.201 7.569 3.690 1.00 2.57 H new ATOM 0 HD23 LEU A 1 12.662 7.736 2.688 1.00 2.57 H new ATOM 22 N LYS A 2 11.482 3.639 1.032 1.00 0.63 N ATOM 23 CA LYS A 2 11.284 2.282 0.442 1.00 0.55 C ATOM 24 C LYS A 2 10.302 1.477 1.305 1.00 0.49 C ATOM 25 O LYS A 2 10.391 1.471 2.518 1.00 0.73 O ATOM 26 CB LYS A 2 12.626 1.549 0.354 1.00 0.73 C ATOM 27 CG LYS A 2 13.732 2.406 0.972 1.00 1.33 C ATOM 28 CD LYS A 2 14.777 1.495 1.631 1.00 1.42 C ATOM 29 CE LYS A 2 16.135 1.673 0.935 1.00 2.22 C ATOM 30 NZ LYS A 2 16.895 0.393 1.007 1.00 2.76 N ATOM 0 H LYS A 2 11.311 3.707 2.035 1.00 0.63 H new ATOM 0 HA LYS A 2 10.872 2.387 -0.562 1.00 0.55 H new ATOM 0 HB2 LYS A 2 12.562 0.593 0.874 1.00 0.73 H new ATOM 0 HB3 LYS A 2 12.863 1.331 -0.687 1.00 0.73 H new ATOM 0 HG2 LYS A 2 14.202 3.021 0.205 1.00 1.33 H new ATOM 0 HG3 LYS A 2 13.309 3.087 1.711 1.00 1.33 H new ATOM 0 HD2 LYS A 2 14.867 1.736 2.690 1.00 1.42 H new ATOM 0 HD3 LYS A 2 14.458 0.455 1.566 1.00 1.42 H new ATOM 0 HE2 LYS A 2 15.988 1.965 -0.105 1.00 2.22 H new ATOM 0 HE3 LYS A 2 16.700 2.473 1.414 1.00 2.22 H new ATOM 0 HZ1 LYS A 2 17.815 0.509 0.537 1.00 2.76 H new ATOM 0 HZ2 LYS A 2 17.045 0.134 2.003 1.00 2.76 H new ATOM 0 HZ3 LYS A 2 16.356 -0.358 0.531 1.00 2.76 H new ATOM 44 N CYS A 3 9.361 0.806 0.694 1.00 0.33 N ATOM 45 CA CYS A 3 8.372 0.012 1.486 1.00 0.34 C ATOM 46 C CYS A 3 8.460 -1.465 1.088 1.00 0.30 C ATOM 47 O CYS A 3 9.476 -1.928 0.609 1.00 0.38 O ATOM 48 CB CYS A 3 6.961 0.522 1.189 1.00 0.47 C ATOM 49 SG CYS A 3 7.059 1.864 -0.018 1.00 1.05 S ATOM 0 H CYS A 3 9.234 0.773 -0.317 1.00 0.33 H new ATOM 0 HA CYS A 3 8.592 0.119 2.548 1.00 0.34 H new ATOM 0 HB2 CYS A 3 6.342 -0.288 0.802 1.00 0.47 H new ATOM 0 HB3 CYS A 3 6.488 0.874 2.106 1.00 0.47 H new ATOM 54 N ASN A 4 7.393 -2.203 1.272 1.00 0.37 N ATOM 55 CA ASN A 4 7.404 -3.650 0.896 1.00 0.39 C ATOM 56 C ASN A 4 6.224 -3.945 -0.033 1.00 0.44 C ATOM 57 O ASN A 4 5.096 -3.596 0.256 1.00 0.64 O ATOM 58 CB ASN A 4 7.277 -4.516 2.156 1.00 0.53 C ATOM 59 CG ASN A 4 8.320 -5.638 2.117 1.00 0.85 C ATOM 60 OD1 ASN A 4 9.495 -5.395 2.297 1.00 1.79 O ATOM 61 ND2 ASN A 4 7.934 -6.866 1.892 1.00 1.12 N ATOM 0 H ASN A 4 6.515 -1.865 1.666 1.00 0.37 H new ATOM 0 HA ASN A 4 8.341 -3.879 0.389 1.00 0.39 H new ATOM 0 HB2 ASN A 4 7.420 -3.904 3.046 1.00 0.53 H new ATOM 0 HB3 ASN A 4 6.275 -4.940 2.219 1.00 0.53 H new ATOM 0 HD21 ASN A 4 8.620 -7.620 1.868 1.00 1.12 H new ATOM 0 HD22 ASN A 4 6.946 -7.070 1.741 1.00 1.12 H new ATOM 68 N LYS A 5 6.470 -4.607 -1.133 1.00 0.43 N ATOM 69 CA LYS A 5 5.358 -4.942 -2.063 1.00 0.49 C ATOM 70 C LYS A 5 4.933 -6.383 -1.778 1.00 0.61 C ATOM 71 O LYS A 5 5.289 -6.953 -0.762 1.00 0.89 O ATOM 72 CB LYS A 5 5.825 -4.811 -3.525 1.00 0.64 C ATOM 73 CG LYS A 5 4.962 -3.780 -4.268 1.00 0.92 C ATOM 74 CD LYS A 5 5.774 -3.185 -5.432 1.00 1.34 C ATOM 75 CE LYS A 5 4.889 -2.255 -6.271 1.00 1.20 C ATOM 76 NZ LYS A 5 5.216 -2.424 -7.716 1.00 1.91 N ATOM 0 H LYS A 5 7.393 -4.929 -1.425 1.00 0.43 H new ATOM 0 HA LYS A 5 4.522 -4.258 -1.914 1.00 0.49 H new ATOM 0 HB2 LYS A 5 6.872 -4.508 -3.554 1.00 0.64 H new ATOM 0 HB3 LYS A 5 5.759 -5.778 -4.023 1.00 0.64 H new ATOM 0 HG2 LYS A 5 4.055 -4.252 -4.646 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.650 -2.990 -3.585 1.00 0.92 H new ATOM 0 HD2 LYS A 5 6.630 -2.633 -5.044 1.00 1.34 H new ATOM 0 HD3 LYS A 5 6.169 -3.986 -6.057 1.00 1.34 H new ATOM 0 HE2 LYS A 5 3.837 -2.482 -6.097 1.00 1.20 H new ATOM 0 HE3 LYS A 5 5.045 -1.219 -5.971 1.00 1.20 H new ATOM 0 HZ1 LYS A 5 4.615 -1.793 -8.284 1.00 1.91 H new ATOM 0 HZ2 LYS A 5 6.216 -2.187 -7.876 1.00 1.91 H new ATOM 0 HZ3 LYS A 5 5.045 -3.410 -7.998 1.00 1.91 H new ATOM 90 N LEU A 6 4.152 -6.969 -2.634 1.00 0.81 N ATOM 91 CA LEU A 6 3.683 -8.358 -2.372 1.00 0.95 C ATOM 92 C LEU A 6 3.865 -9.239 -3.607 1.00 1.09 C ATOM 93 O LEU A 6 3.573 -10.420 -3.577 1.00 1.35 O ATOM 94 CB LEU A 6 2.196 -8.284 -2.077 1.00 1.14 C ATOM 95 CG LEU A 6 1.524 -7.626 -3.281 1.00 1.93 C ATOM 96 CD1 LEU A 6 0.439 -8.545 -3.832 1.00 2.49 C ATOM 97 CD2 LEU A 6 0.909 -6.295 -2.857 1.00 2.56 C ATOM 0 H LEU A 6 3.817 -6.551 -3.502 1.00 0.81 H new ATOM 0 HA LEU A 6 4.254 -8.782 -1.546 1.00 0.95 H new ATOM 0 HB2 LEU A 6 1.788 -9.280 -1.907 1.00 1.14 H new ATOM 0 HB3 LEU A 6 2.013 -7.706 -1.171 1.00 1.14 H new ATOM 0 HG LEU A 6 2.268 -7.448 -4.058 1.00 1.93 H new ATOM 0 HD11 LEU A 6 -0.037 -8.072 -4.690 1.00 2.49 H new ATOM 0 HD12 LEU A 6 0.885 -9.491 -4.140 1.00 2.49 H new ATOM 0 HD13 LEU A 6 -0.307 -8.731 -3.060 1.00 2.49 H new ATOM 0 HD21 LEU A 6 0.430 -5.826 -3.716 1.00 2.56 H new ATOM 0 HD22 LEU A 6 0.167 -6.469 -2.078 1.00 2.56 H new ATOM 0 HD23 LEU A 6 1.690 -5.639 -2.474 1.00 2.56 H new ATOM 109 N VAL A 7 4.283 -8.677 -4.707 1.00 1.37 N ATOM 110 CA VAL A 7 4.399 -9.501 -5.947 1.00 1.68 C ATOM 111 C VAL A 7 5.832 -10.000 -6.223 1.00 1.39 C ATOM 112 O VAL A 7 6.240 -11.014 -5.688 1.00 1.85 O ATOM 113 CB VAL A 7 3.892 -8.692 -7.143 1.00 2.47 C ATOM 114 CG1 VAL A 7 4.257 -9.412 -8.444 1.00 3.17 C ATOM 115 CG2 VAL A 7 2.369 -8.579 -7.045 1.00 3.19 C ATOM 0 H VAL A 7 4.547 -7.696 -4.803 1.00 1.37 H new ATOM 0 HA VAL A 7 3.788 -10.390 -5.794 1.00 1.68 H new ATOM 0 HB VAL A 7 4.348 -7.702 -7.139 1.00 2.47 H new ATOM 0 HG11 VAL A 7 3.895 -8.834 -9.294 1.00 3.17 H new ATOM 0 HG12 VAL A 7 5.340 -9.516 -8.511 1.00 3.17 H new ATOM 0 HG13 VAL A 7 3.796 -10.400 -8.455 1.00 3.17 H new ATOM 0 HG21 VAL A 7 1.992 -8.005 -7.891 1.00 3.19 H new ATOM 0 HG22 VAL A 7 1.929 -9.576 -7.058 1.00 3.19 H new ATOM 0 HG23 VAL A 7 2.101 -8.076 -6.116 1.00 3.19 H new ATOM 125 N PRO A 8 6.512 -9.328 -7.128 1.00 1.56 N ATOM 126 CA PRO A 8 7.861 -9.742 -7.607 1.00 2.04 C ATOM 127 C PRO A 8 9.063 -9.382 -6.704 1.00 1.56 C ATOM 128 O PRO A 8 10.160 -9.257 -7.209 1.00 2.17 O ATOM 129 CB PRO A 8 8.001 -8.982 -8.928 1.00 3.11 C ATOM 130 CG PRO A 8 7.046 -7.767 -8.846 1.00 3.20 C ATOM 131 CD PRO A 8 5.998 -8.097 -7.771 1.00 2.23 C ATOM 0 HA PRO A 8 7.900 -10.830 -7.653 1.00 2.04 H new ATOM 0 HB2 PRO A 8 9.030 -8.656 -9.080 1.00 3.11 H new ATOM 0 HB3 PRO A 8 7.742 -9.622 -9.772 1.00 3.11 H new ATOM 0 HG2 PRO A 8 7.594 -6.861 -8.586 1.00 3.20 H new ATOM 0 HG3 PRO A 8 6.568 -7.585 -9.809 1.00 3.20 H new ATOM 0 HD2 PRO A 8 5.896 -7.285 -7.051 1.00 2.23 H new ATOM 0 HD3 PRO A 8 5.014 -8.259 -8.211 1.00 2.23 H new ATOM 139 N LEU A 9 8.940 -9.235 -5.414 1.00 1.23 N ATOM 140 CA LEU A 9 10.192 -8.916 -4.649 1.00 0.93 C ATOM 141 C LEU A 9 9.943 -8.779 -3.142 1.00 0.92 C ATOM 142 O LEU A 9 9.249 -9.574 -2.535 1.00 1.41 O ATOM 143 CB LEU A 9 10.797 -7.620 -5.197 1.00 1.29 C ATOM 144 CG LEU A 9 11.265 -7.863 -6.633 1.00 1.86 C ATOM 145 CD1 LEU A 9 10.328 -7.145 -7.599 1.00 2.87 C ATOM 146 CD2 LEU A 9 12.681 -7.318 -6.816 1.00 2.44 C ATOM 0 H LEU A 9 8.079 -9.315 -4.873 1.00 1.23 H new ATOM 0 HA LEU A 9 10.884 -9.748 -4.782 1.00 0.93 H new ATOM 0 HB2 LEU A 9 10.059 -6.818 -5.171 1.00 1.29 H new ATOM 0 HB3 LEU A 9 11.634 -7.302 -4.576 1.00 1.29 H new ATOM 0 HG LEU A 9 11.258 -8.934 -6.835 1.00 1.86 H new ATOM 0 HD11 LEU A 9 10.660 -7.317 -8.623 1.00 2.87 H new ATOM 0 HD12 LEU A 9 9.315 -7.529 -7.476 1.00 2.87 H new ATOM 0 HD13 LEU A 9 10.339 -6.076 -7.389 1.00 2.87 H new ATOM 0 HD21 LEU A 9 13.009 -7.494 -7.840 1.00 2.44 H new ATOM 0 HD22 LEU A 9 12.688 -6.247 -6.611 1.00 2.44 H new ATOM 0 HD23 LEU A 9 13.357 -7.823 -6.127 1.00 2.44 H new ATOM 158 N PHE A 10 10.537 -7.782 -2.533 1.00 0.74 N ATOM 159 CA PHE A 10 10.370 -7.585 -1.061 1.00 0.91 C ATOM 160 C PHE A 10 10.066 -6.100 -0.785 1.00 0.72 C ATOM 161 O PHE A 10 8.961 -5.741 -0.436 1.00 0.87 O ATOM 162 CB PHE A 10 11.663 -7.986 -0.330 1.00 1.39 C ATOM 163 CG PHE A 10 12.063 -9.399 -0.689 1.00 1.68 C ATOM 164 CD1 PHE A 10 11.087 -10.362 -0.979 1.00 2.39 C ATOM 165 CD2 PHE A 10 13.422 -9.749 -0.723 1.00 2.24 C ATOM 166 CE1 PHE A 10 11.470 -11.668 -1.302 1.00 3.05 C ATOM 167 CE2 PHE A 10 13.802 -11.055 -1.047 1.00 2.95 C ATOM 168 CZ PHE A 10 12.827 -12.014 -1.337 1.00 3.18 C ATOM 0 H PHE A 10 11.132 -7.094 -2.995 1.00 0.74 H new ATOM 0 HA PHE A 10 9.550 -8.206 -0.702 1.00 0.91 H new ATOM 0 HB2 PHE A 10 12.465 -7.297 -0.595 1.00 1.39 H new ATOM 0 HB3 PHE A 10 11.517 -7.906 0.747 1.00 1.39 H new ATOM 0 HD1 PHE A 10 10.041 -10.096 -0.953 1.00 2.39 H new ATOM 0 HD2 PHE A 10 14.175 -9.008 -0.499 1.00 2.24 H new ATOM 0 HE1 PHE A 10 10.718 -12.411 -1.525 1.00 3.05 H new ATOM 0 HE2 PHE A 10 14.848 -11.323 -1.073 1.00 2.95 H new ATOM 0 HZ PHE A 10 13.120 -13.023 -1.588 1.00 3.18 H new ATOM 178 N TYR A 11 11.043 -5.237 -0.947 1.00 0.71 N ATOM 179 CA TYR A 11 10.813 -3.775 -0.703 1.00 0.67 C ATOM 180 C TYR A 11 10.866 -3.015 -2.040 1.00 0.73 C ATOM 181 O TYR A 11 11.087 -3.595 -3.084 1.00 1.09 O ATOM 182 CB TYR A 11 11.910 -3.231 0.226 1.00 1.03 C ATOM 183 CG TYR A 11 13.182 -4.013 0.011 1.00 1.46 C ATOM 184 CD1 TYR A 11 13.667 -4.203 -1.289 1.00 2.08 C ATOM 185 CD2 TYR A 11 13.872 -4.548 1.109 1.00 2.11 C ATOM 186 CE1 TYR A 11 14.846 -4.929 -1.495 1.00 2.55 C ATOM 187 CE2 TYR A 11 15.052 -5.276 0.903 1.00 2.57 C ATOM 188 CZ TYR A 11 15.539 -5.467 -0.402 1.00 2.54 C ATOM 189 OH TYR A 11 16.701 -6.183 -0.608 1.00 3.12 O ATOM 0 H TYR A 11 11.990 -5.482 -1.238 1.00 0.71 H new ATOM 0 HA TYR A 11 9.836 -3.637 -0.240 1.00 0.67 H new ATOM 0 HB2 TYR A 11 12.082 -2.174 0.024 1.00 1.03 H new ATOM 0 HB3 TYR A 11 11.593 -3.310 1.266 1.00 1.03 H new ATOM 0 HD1 TYR A 11 13.132 -3.790 -2.131 1.00 2.08 H new ATOM 0 HD2 TYR A 11 13.495 -4.399 2.110 1.00 2.11 H new ATOM 0 HE1 TYR A 11 15.222 -5.075 -2.497 1.00 2.55 H new ATOM 0 HE2 TYR A 11 15.586 -5.690 1.746 1.00 2.57 H new ATOM 0 HH TYR A 11 17.056 -6.485 0.254 1.00 3.12 H new ATOM 199 N LYS A 12 10.693 -1.716 -2.003 1.00 0.59 N ATOM 200 CA LYS A 12 10.771 -0.892 -3.254 1.00 0.80 C ATOM 201 C LYS A 12 11.087 0.551 -2.864 1.00 0.64 C ATOM 202 O LYS A 12 10.703 1.013 -1.810 1.00 0.59 O ATOM 203 CB LYS A 12 9.457 -0.919 -4.043 1.00 1.02 C ATOM 204 CG LYS A 12 9.699 -0.243 -5.398 1.00 1.78 C ATOM 205 CD LYS A 12 8.493 0.615 -5.800 1.00 2.22 C ATOM 206 CE LYS A 12 8.382 0.635 -7.333 1.00 2.65 C ATOM 207 NZ LYS A 12 9.258 -0.437 -7.896 1.00 3.22 N ATOM 0 H LYS A 12 10.499 -1.186 -1.154 1.00 0.59 H new ATOM 0 HA LYS A 12 11.550 -1.311 -3.891 1.00 0.80 H new ATOM 0 HB2 LYS A 12 9.120 -1.946 -4.185 1.00 1.02 H new ATOM 0 HB3 LYS A 12 8.673 -0.399 -3.493 1.00 1.02 H new ATOM 0 HG2 LYS A 12 10.592 0.379 -5.345 1.00 1.78 H new ATOM 0 HG3 LYS A 12 9.883 -1.000 -6.160 1.00 1.78 H new ATOM 0 HD2 LYS A 12 7.581 0.211 -5.362 1.00 2.22 H new ATOM 0 HD3 LYS A 12 8.608 1.629 -5.418 1.00 2.22 H new ATOM 0 HE2 LYS A 12 7.348 0.476 -7.638 1.00 2.65 H new ATOM 0 HE3 LYS A 12 8.682 1.609 -7.720 1.00 2.65 H new ATOM 0 HZ1 LYS A 12 9.089 -0.522 -8.919 1.00 3.22 H new ATOM 0 HZ2 LYS A 12 10.255 -0.194 -7.729 1.00 3.22 H new ATOM 0 HZ3 LYS A 12 9.041 -1.342 -7.432 1.00 3.22 H new ATOM 221 N THR A 13 11.794 1.264 -3.696 1.00 0.68 N ATOM 222 CA THR A 13 12.145 2.670 -3.356 1.00 0.68 C ATOM 223 C THR A 13 11.275 3.633 -4.167 1.00 0.59 C ATOM 224 O THR A 13 11.160 3.521 -5.369 1.00 0.68 O ATOM 225 CB THR A 13 13.621 2.909 -3.685 1.00 0.97 C ATOM 226 OG1 THR A 13 14.311 3.302 -2.507 1.00 1.50 O ATOM 227 CG2 THR A 13 13.740 4.008 -4.743 1.00 1.17 C ATOM 0 H THR A 13 12.143 0.934 -4.596 1.00 0.68 H new ATOM 0 HA THR A 13 11.971 2.844 -2.294 1.00 0.68 H new ATOM 0 HB THR A 13 14.060 1.989 -4.072 1.00 0.97 H new ATOM 0 HG1 THR A 13 13.702 3.798 -1.921 1.00 1.50 H new ATOM 0 HG21 THR A 13 14.791 4.177 -4.976 1.00 1.17 H new ATOM 0 HG22 THR A 13 13.213 3.702 -5.647 1.00 1.17 H new ATOM 0 HG23 THR A 13 13.301 4.930 -4.361 1.00 1.17 H new ATOM 235 N CYS A 14 10.660 4.578 -3.509 1.00 0.51 N ATOM 236 CA CYS A 14 9.793 5.554 -4.222 1.00 0.53 C ATOM 237 C CYS A 14 10.107 6.956 -3.712 1.00 0.63 C ATOM 238 O CYS A 14 9.249 7.626 -3.176 1.00 0.66 O ATOM 239 CB CYS A 14 8.334 5.239 -3.914 1.00 0.50 C ATOM 240 SG CYS A 14 8.187 4.848 -2.155 1.00 0.68 S ATOM 0 H CYS A 14 10.723 4.715 -2.500 1.00 0.51 H new ATOM 0 HA CYS A 14 9.971 5.494 -5.296 1.00 0.53 H new ATOM 0 HB2 CYS A 14 7.702 6.090 -4.166 1.00 0.50 H new ATOM 0 HB3 CYS A 14 7.993 4.398 -4.518 1.00 0.50 H new ATOM 245 N PRO A 15 11.337 7.348 -3.884 1.00 0.83 N ATOM 246 CA PRO A 15 11.815 8.665 -3.439 1.00 1.07 C ATOM 247 C PRO A 15 11.327 9.757 -4.389 1.00 1.11 C ATOM 248 O PRO A 15 10.639 10.678 -3.995 1.00 1.58 O ATOM 249 CB PRO A 15 13.339 8.525 -3.483 1.00 1.32 C ATOM 250 CG PRO A 15 13.643 7.368 -4.465 1.00 1.25 C ATOM 251 CD PRO A 15 12.363 6.516 -4.545 1.00 0.95 C ATOM 0 HA PRO A 15 11.452 8.947 -2.451 1.00 1.07 H new ATOM 0 HB2 PRO A 15 13.805 9.452 -3.818 1.00 1.32 H new ATOM 0 HB3 PRO A 15 13.738 8.308 -2.492 1.00 1.32 H new ATOM 0 HG2 PRO A 15 13.914 7.754 -5.448 1.00 1.25 H new ATOM 0 HG3 PRO A 15 14.485 6.772 -4.113 1.00 1.25 H new ATOM 0 HD2 PRO A 15 12.094 6.296 -5.578 1.00 0.95 H new ATOM 0 HD3 PRO A 15 12.488 5.559 -4.038 1.00 0.95 H new ATOM 259 N ALA A 16 11.673 9.658 -5.638 1.00 0.89 N ATOM 260 CA ALA A 16 11.227 10.686 -6.618 1.00 1.01 C ATOM 261 C ALA A 16 9.893 10.257 -7.233 1.00 0.91 C ATOM 262 O ALA A 16 9.102 11.076 -7.657 1.00 1.09 O ATOM 263 CB ALA A 16 12.275 10.826 -7.723 1.00 1.24 C ATOM 0 H ALA A 16 12.247 8.909 -6.025 1.00 0.89 H new ATOM 0 HA ALA A 16 11.104 11.643 -6.111 1.00 1.01 H new ATOM 0 HB1 ALA A 16 11.949 11.579 -8.441 1.00 1.24 H new ATOM 0 HB2 ALA A 16 13.226 11.130 -7.286 1.00 1.24 H new ATOM 0 HB3 ALA A 16 12.398 9.870 -8.231 1.00 1.24 H new ATOM 269 N GLY A 17 9.637 8.979 -7.285 1.00 0.76 N ATOM 270 CA GLY A 17 8.355 8.499 -7.875 1.00 0.80 C ATOM 271 C GLY A 17 7.186 8.954 -7.001 1.00 0.62 C ATOM 272 O GLY A 17 6.232 9.537 -7.478 1.00 0.77 O ATOM 0 H GLY A 17 10.260 8.246 -6.945 1.00 0.76 H new ATOM 0 HA2 GLY A 17 8.240 8.889 -8.886 1.00 0.80 H new ATOM 0 HA3 GLY A 17 8.363 7.412 -7.952 1.00 0.80 H new ATOM 276 N LYS A 18 7.248 8.694 -5.724 1.00 0.38 N ATOM 277 CA LYS A 18 6.137 9.115 -4.826 1.00 0.37 C ATOM 278 C LYS A 18 6.717 9.692 -3.532 1.00 0.34 C ATOM 279 O LYS A 18 7.713 10.391 -3.541 1.00 0.58 O ATOM 280 CB LYS A 18 5.259 7.906 -4.493 1.00 0.54 C ATOM 281 CG LYS A 18 5.104 7.023 -5.735 1.00 1.16 C ATOM 282 CD LYS A 18 3.805 7.381 -6.459 1.00 1.23 C ATOM 283 CE LYS A 18 4.074 7.514 -7.957 1.00 1.75 C ATOM 284 NZ LYS A 18 2.814 7.266 -8.709 1.00 2.12 N ATOM 0 H LYS A 18 8.019 8.209 -5.265 1.00 0.38 H new ATOM 0 HA LYS A 18 5.536 9.873 -5.327 1.00 0.37 H new ATOM 0 HB2 LYS A 18 5.706 7.333 -3.681 1.00 0.54 H new ATOM 0 HB3 LYS A 18 4.280 8.239 -4.147 1.00 0.54 H new ATOM 0 HG2 LYS A 18 5.955 7.163 -6.402 1.00 1.16 H new ATOM 0 HG3 LYS A 18 5.094 5.972 -5.447 1.00 1.16 H new ATOM 0 HD2 LYS A 18 3.054 6.612 -6.281 1.00 1.23 H new ATOM 0 HD3 LYS A 18 3.404 8.315 -6.067 1.00 1.23 H new ATOM 0 HE2 LYS A 18 4.455 8.510 -8.182 1.00 1.75 H new ATOM 0 HE3 LYS A 18 4.840 6.803 -8.265 1.00 1.75 H new ATOM 0 HZ1 LYS A 18 2.995 7.356 -9.729 1.00 2.12 H new ATOM 0 HZ2 LYS A 18 2.469 6.307 -8.502 1.00 2.12 H new ATOM 0 HZ3 LYS A 18 2.096 7.961 -8.422 1.00 2.12 H new ATOM 298 N ASN A 19 6.102 9.404 -2.418 1.00 0.53 N ATOM 299 CA ASN A 19 6.614 9.933 -1.123 1.00 0.58 C ATOM 300 C ASN A 19 6.039 9.103 0.027 1.00 0.53 C ATOM 301 O ASN A 19 6.577 9.083 1.117 1.00 0.78 O ATOM 302 CB ASN A 19 6.183 11.392 -0.963 1.00 0.76 C ATOM 303 CG ASN A 19 4.727 11.543 -1.401 1.00 1.01 C ATOM 304 OD1 ASN A 19 4.066 10.569 -1.702 1.00 1.66 O ATOM 305 ND2 ASN A 19 4.197 12.733 -1.451 1.00 1.49 N ATOM 0 H ASN A 19 5.266 8.824 -2.349 1.00 0.53 H new ATOM 0 HA ASN A 19 7.702 9.872 -1.109 1.00 0.58 H new ATOM 0 HB2 ASN A 19 6.296 11.704 0.075 1.00 0.76 H new ATOM 0 HB3 ASN A 19 6.823 12.039 -1.562 1.00 0.76 H new ATOM 0 HD21 ASN A 19 3.226 12.847 -1.743 1.00 1.49 H new ATOM 0 HD22 ASN A 19 4.753 13.550 -1.198 1.00 1.49 H new ATOM 312 N LEU A 20 4.946 8.423 -0.201 1.00 0.37 N ATOM 313 CA LEU A 20 4.343 7.606 0.891 1.00 0.42 C ATOM 314 C LEU A 20 4.208 6.142 0.455 1.00 0.41 C ATOM 315 O LEU A 20 4.350 5.809 -0.704 1.00 0.51 O ATOM 316 CB LEU A 20 2.955 8.157 1.219 1.00 0.56 C ATOM 317 CG LEU A 20 3.076 9.256 2.275 1.00 0.98 C ATOM 318 CD1 LEU A 20 3.060 10.622 1.591 1.00 1.68 C ATOM 319 CD2 LEU A 20 1.895 9.162 3.241 1.00 1.54 C ATOM 0 H LEU A 20 4.448 8.398 -1.091 1.00 0.37 H new ATOM 0 HA LEU A 20 4.989 7.657 1.767 1.00 0.42 H new ATOM 0 HB2 LEU A 20 2.488 8.554 0.318 1.00 0.56 H new ATOM 0 HB3 LEU A 20 2.312 7.356 1.585 1.00 0.56 H new ATOM 0 HG LEU A 20 4.010 9.133 2.824 1.00 0.98 H new ATOM 0 HD11 LEU A 20 3.146 11.406 2.343 1.00 1.68 H new ATOM 0 HD12 LEU A 20 3.898 10.691 0.897 1.00 1.68 H new ATOM 0 HD13 LEU A 20 2.125 10.744 1.045 1.00 1.68 H new ATOM 0 HD21 LEU A 20 1.979 9.945 3.995 1.00 1.54 H new ATOM 0 HD22 LEU A 20 0.963 9.288 2.690 1.00 1.54 H new ATOM 0 HD23 LEU A 20 1.900 8.187 3.728 1.00 1.54 H new ATOM 331 N CYS A 21 3.913 5.269 1.383 1.00 0.41 N ATOM 332 CA CYS A 21 3.739 3.829 1.041 1.00 0.46 C ATOM 333 C CYS A 21 2.367 3.385 1.561 1.00 0.52 C ATOM 334 O CYS A 21 2.158 3.277 2.753 1.00 0.71 O ATOM 335 CB CYS A 21 4.848 3.009 1.707 1.00 0.58 C ATOM 336 SG CYS A 21 6.450 3.489 1.011 1.00 1.64 S ATOM 0 H CYS A 21 3.785 5.495 2.369 1.00 0.41 H new ATOM 0 HA CYS A 21 3.797 3.677 -0.037 1.00 0.46 H new ATOM 0 HB2 CYS A 21 4.842 3.176 2.784 1.00 0.58 H new ATOM 0 HB3 CYS A 21 4.674 1.945 1.548 1.00 0.58 H new ATOM 341 N TYR A 22 1.414 3.176 0.687 1.00 0.56 N ATOM 342 CA TYR A 22 0.047 2.803 1.164 1.00 0.69 C ATOM 343 C TYR A 22 -0.319 1.352 0.859 1.00 0.61 C ATOM 344 O TYR A 22 0.266 0.696 0.019 1.00 0.62 O ATOM 345 CB TYR A 22 -0.980 3.731 0.514 1.00 0.84 C ATOM 346 CG TYR A 22 -1.186 3.347 -0.932 1.00 1.05 C ATOM 347 CD1 TYR A 22 -0.160 3.543 -1.868 1.00 1.81 C ATOM 348 CD2 TYR A 22 -2.412 2.808 -1.341 1.00 1.69 C ATOM 349 CE1 TYR A 22 -0.363 3.201 -3.212 1.00 2.53 C ATOM 350 CE2 TYR A 22 -2.615 2.462 -2.684 1.00 2.33 C ATOM 351 CZ TYR A 22 -1.590 2.661 -3.621 1.00 2.61 C ATOM 352 OH TYR A 22 -1.789 2.328 -4.947 1.00 3.47 O ATOM 0 H TYR A 22 1.521 3.246 -0.325 1.00 0.56 H new ATOM 0 HA TYR A 22 0.043 2.911 2.249 1.00 0.69 H new ATOM 0 HB2 TYR A 22 -1.926 3.672 1.052 1.00 0.84 H new ATOM 0 HB3 TYR A 22 -0.640 4.765 0.579 1.00 0.84 H new ATOM 0 HD1 TYR A 22 0.786 3.957 -1.553 1.00 1.81 H new ATOM 0 HD2 TYR A 22 -3.202 2.659 -0.620 1.00 1.69 H new ATOM 0 HE1 TYR A 22 0.427 3.354 -3.933 1.00 2.53 H new ATOM 0 HE2 TYR A 22 -3.560 2.043 -2.997 1.00 2.33 H new ATOM 0 HH TYR A 22 -2.692 1.966 -5.061 1.00 3.47 H new ATOM 362 N LYS A 23 -1.315 0.868 1.555 1.00 0.63 N ATOM 363 CA LYS A 23 -1.796 -0.525 1.358 1.00 0.59 C ATOM 364 C LYS A 23 -3.235 -0.461 0.840 1.00 0.65 C ATOM 365 O LYS A 23 -3.882 0.567 0.920 1.00 0.97 O ATOM 366 CB LYS A 23 -1.766 -1.270 2.700 1.00 0.66 C ATOM 367 CG LYS A 23 -0.668 -2.340 2.676 1.00 1.37 C ATOM 368 CD LYS A 23 -0.044 -2.480 4.072 1.00 1.69 C ATOM 369 CE LYS A 23 -0.856 -3.475 4.906 1.00 1.81 C ATOM 370 NZ LYS A 23 -0.089 -3.838 6.132 1.00 2.24 N ATOM 0 H LYS A 23 -1.823 1.394 2.266 1.00 0.63 H new ATOM 0 HA LYS A 23 -1.160 -1.051 0.646 1.00 0.59 H new ATOM 0 HB2 LYS A 23 -1.584 -0.567 3.513 1.00 0.66 H new ATOM 0 HB3 LYS A 23 -2.734 -1.733 2.891 1.00 0.66 H new ATOM 0 HG2 LYS A 23 -1.086 -3.295 2.357 1.00 1.37 H new ATOM 0 HG3 LYS A 23 0.099 -2.070 1.951 1.00 1.37 H new ATOM 0 HD2 LYS A 23 0.988 -2.820 3.987 1.00 1.69 H new ATOM 0 HD3 LYS A 23 -0.020 -1.510 4.568 1.00 1.69 H new ATOM 0 HE2 LYS A 23 -1.816 -3.038 5.181 1.00 1.81 H new ATOM 0 HE3 LYS A 23 -1.069 -4.369 4.320 1.00 1.81 H new ATOM 0 HZ1 LYS A 23 -0.640 -4.514 6.699 1.00 2.24 H new ATOM 0 HZ2 LYS A 23 0.816 -4.272 5.860 1.00 2.24 H new ATOM 0 HZ3 LYS A 23 0.093 -2.982 6.694 1.00 2.24 H new ATOM 384 N MET A 24 -3.741 -1.533 0.301 1.00 0.50 N ATOM 385 CA MET A 24 -5.140 -1.503 -0.230 1.00 0.57 C ATOM 386 C MET A 24 -5.803 -2.880 -0.065 1.00 0.49 C ATOM 387 O MET A 24 -5.686 -3.725 -0.928 1.00 0.50 O ATOM 388 CB MET A 24 -5.096 -1.139 -1.724 1.00 0.70 C ATOM 389 CG MET A 24 -5.748 0.230 -1.959 1.00 1.20 C ATOM 390 SD MET A 24 -5.334 0.824 -3.623 1.00 1.60 S ATOM 391 CE MET A 24 -7.004 0.769 -4.324 1.00 2.17 C ATOM 0 H MET A 24 -3.255 -2.424 0.203 1.00 0.50 H new ATOM 0 HA MET A 24 -5.719 -0.764 0.324 1.00 0.57 H new ATOM 0 HB2 MET A 24 -4.063 -1.121 -2.070 1.00 0.70 H new ATOM 0 HB3 MET A 24 -5.614 -1.901 -2.306 1.00 0.70 H new ATOM 0 HG2 MET A 24 -6.830 0.153 -1.848 1.00 1.20 H new ATOM 0 HG3 MET A 24 -5.401 0.943 -1.211 1.00 1.20 H new ATOM 0 HE1 MET A 24 -6.974 1.102 -5.362 1.00 2.17 H new ATOM 0 HE2 MET A 24 -7.383 -0.252 -4.281 1.00 2.17 H new ATOM 0 HE3 MET A 24 -7.661 1.424 -3.752 1.00 2.17 H new ATOM 401 N PHE A 25 -6.522 -3.119 1.014 1.00 0.48 N ATOM 402 CA PHE A 25 -7.192 -4.455 1.158 1.00 0.52 C ATOM 403 C PHE A 25 -8.681 -4.330 0.814 1.00 0.45 C ATOM 404 O PHE A 25 -9.181 -3.261 0.516 1.00 0.74 O ATOM 405 CB PHE A 25 -7.093 -5.023 2.587 1.00 0.75 C ATOM 406 CG PHE A 25 -6.119 -4.266 3.461 1.00 0.87 C ATOM 407 CD1 PHE A 25 -6.146 -2.865 3.529 1.00 1.78 C ATOM 408 CD2 PHE A 25 -5.205 -4.986 4.247 1.00 1.76 C ATOM 409 CE1 PHE A 25 -5.261 -2.192 4.382 1.00 2.57 C ATOM 410 CE2 PHE A 25 -4.320 -4.313 5.091 1.00 2.57 C ATOM 411 CZ PHE A 25 -4.349 -2.916 5.160 1.00 2.78 C ATOM 0 H PHE A 25 -6.670 -2.464 1.782 1.00 0.48 H new ATOM 0 HA PHE A 25 -6.675 -5.131 0.477 1.00 0.52 H new ATOM 0 HB2 PHE A 25 -8.080 -5.001 3.049 1.00 0.75 H new ATOM 0 HB3 PHE A 25 -6.789 -6.068 2.536 1.00 0.75 H new ATOM 0 HD1 PHE A 25 -6.847 -2.307 2.926 1.00 1.78 H new ATOM 0 HD2 PHE A 25 -5.187 -6.065 4.198 1.00 1.76 H new ATOM 0 HE1 PHE A 25 -5.282 -1.114 4.439 1.00 2.57 H new ATOM 0 HE2 PHE A 25 -3.614 -4.870 5.690 1.00 2.57 H new ATOM 0 HZ PHE A 25 -3.666 -2.395 5.815 1.00 2.78 H new ATOM 421 N MET A 26 -9.391 -5.428 0.874 1.00 0.46 N ATOM 422 CA MET A 26 -10.852 -5.417 0.577 1.00 0.47 C ATOM 423 C MET A 26 -11.597 -6.031 1.771 1.00 0.51 C ATOM 424 O MET A 26 -11.157 -7.013 2.344 1.00 0.61 O ATOM 425 CB MET A 26 -11.121 -6.253 -0.682 1.00 0.64 C ATOM 426 CG MET A 26 -10.820 -5.419 -1.930 1.00 1.35 C ATOM 427 SD MET A 26 -11.942 -5.903 -3.269 1.00 1.50 S ATOM 428 CE MET A 26 -11.090 -7.422 -3.761 1.00 2.51 C ATOM 0 H MET A 26 -9.013 -6.343 1.120 1.00 0.46 H new ATOM 0 HA MET A 26 -11.195 -4.396 0.409 1.00 0.47 H new ATOM 0 HB2 MET A 26 -10.501 -7.150 -0.674 1.00 0.64 H new ATOM 0 HB3 MET A 26 -12.160 -6.584 -0.696 1.00 0.64 H new ATOM 0 HG2 MET A 26 -10.938 -4.358 -1.708 1.00 1.35 H new ATOM 0 HG3 MET A 26 -9.785 -5.567 -2.238 1.00 1.35 H new ATOM 0 HE1 MET A 26 -10.657 -7.292 -4.753 1.00 2.51 H new ATOM 0 HE2 MET A 26 -10.298 -7.643 -3.046 1.00 2.51 H new ATOM 0 HE3 MET A 26 -11.801 -8.248 -3.781 1.00 2.51 H new ATOM 438 N VAL A 27 -12.709 -5.464 2.165 1.00 0.58 N ATOM 439 CA VAL A 27 -13.454 -6.024 3.332 1.00 0.71 C ATOM 440 C VAL A 27 -14.776 -6.652 2.872 1.00 0.82 C ATOM 441 O VAL A 27 -15.581 -7.075 3.679 1.00 1.23 O ATOM 442 CB VAL A 27 -13.742 -4.906 4.338 1.00 1.05 C ATOM 443 CG1 VAL A 27 -14.682 -5.425 5.428 1.00 1.59 C ATOM 444 CG2 VAL A 27 -12.432 -4.448 4.984 1.00 1.72 C ATOM 0 H VAL A 27 -13.131 -4.643 1.732 1.00 0.58 H new ATOM 0 HA VAL A 27 -12.843 -6.795 3.802 1.00 0.71 H new ATOM 0 HB VAL A 27 -14.209 -4.069 3.819 1.00 1.05 H new ATOM 0 HG11 VAL A 27 -14.886 -4.628 6.143 1.00 1.59 H new ATOM 0 HG12 VAL A 27 -15.617 -5.754 4.975 1.00 1.59 H new ATOM 0 HG13 VAL A 27 -14.214 -6.263 5.943 1.00 1.59 H new ATOM 0 HG21 VAL A 27 -12.638 -3.652 5.700 1.00 1.72 H new ATOM 0 HG22 VAL A 27 -11.967 -5.288 5.500 1.00 1.72 H new ATOM 0 HG23 VAL A 27 -11.757 -4.077 4.213 1.00 1.72 H new ATOM 454 N ALA A 28 -15.008 -6.722 1.591 1.00 0.79 N ATOM 455 CA ALA A 28 -16.280 -7.331 1.101 1.00 1.01 C ATOM 456 C ALA A 28 -16.657 -8.509 2.005 1.00 1.18 C ATOM 457 O ALA A 28 -17.811 -8.872 2.126 1.00 1.57 O ATOM 458 CB ALA A 28 -16.088 -7.832 -0.333 1.00 1.08 C ATOM 0 H ALA A 28 -14.377 -6.386 0.864 1.00 0.79 H new ATOM 0 HA ALA A 28 -17.074 -6.584 1.121 1.00 1.01 H new ATOM 0 HB1 ALA A 28 -17.017 -8.277 -0.691 1.00 1.08 H new ATOM 0 HB2 ALA A 28 -15.814 -6.996 -0.977 1.00 1.08 H new ATOM 0 HB3 ALA A 28 -15.296 -8.580 -0.354 1.00 1.08 H new ATOM 464 N THR A 29 -15.688 -9.108 2.637 1.00 1.31 N ATOM 465 CA THR A 29 -15.976 -10.262 3.529 1.00 1.60 C ATOM 466 C THR A 29 -14.677 -10.687 4.226 1.00 1.20 C ATOM 467 O THR A 29 -14.421 -10.291 5.346 1.00 1.40 O ATOM 468 CB THR A 29 -16.547 -11.421 2.698 1.00 2.21 C ATOM 469 OG1 THR A 29 -15.761 -11.607 1.529 1.00 2.64 O ATOM 470 CG2 THR A 29 -17.984 -11.093 2.292 1.00 3.07 C ATOM 0 H THR A 29 -14.704 -8.846 2.573 1.00 1.31 H new ATOM 0 HA THR A 29 -16.711 -9.981 4.284 1.00 1.60 H new ATOM 0 HB THR A 29 -16.531 -12.334 3.294 1.00 2.21 H new ATOM 0 HG1 THR A 29 -16.014 -12.448 1.095 1.00 2.64 H new ATOM 0 HG21 THR A 29 -18.392 -11.914 1.702 1.00 3.07 H new ATOM 0 HG22 THR A 29 -18.591 -10.952 3.186 1.00 3.07 H new ATOM 0 HG23 THR A 29 -17.995 -10.179 1.698 1.00 3.07 H new ATOM 478 N PRO A 30 -13.888 -11.466 3.535 1.00 1.08 N ATOM 479 CA PRO A 30 -12.595 -11.952 4.058 1.00 1.17 C ATOM 480 C PRO A 30 -11.507 -10.872 3.913 1.00 1.08 C ATOM 481 O PRO A 30 -10.797 -10.841 2.927 1.00 1.85 O ATOM 482 CB PRO A 30 -12.276 -13.142 3.148 1.00 1.68 C ATOM 483 CG PRO A 30 -13.070 -12.917 1.837 1.00 1.83 C ATOM 484 CD PRO A 30 -14.217 -11.949 2.177 1.00 1.50 C ATOM 0 HA PRO A 30 -12.635 -12.209 5.116 1.00 1.17 H new ATOM 0 HB2 PRO A 30 -11.206 -13.202 2.948 1.00 1.68 H new ATOM 0 HB3 PRO A 30 -12.565 -14.081 3.621 1.00 1.68 H new ATOM 0 HG2 PRO A 30 -12.427 -12.499 1.062 1.00 1.83 H new ATOM 0 HG3 PRO A 30 -13.460 -13.860 1.454 1.00 1.83 H new ATOM 0 HD2 PRO A 30 -14.270 -11.127 1.463 1.00 1.50 H new ATOM 0 HD3 PRO A 30 -15.184 -12.453 2.156 1.00 1.50 H new ATOM 492 N LYS A 31 -11.357 -9.991 4.876 1.00 0.91 N ATOM 493 CA LYS A 31 -10.296 -8.941 4.739 1.00 0.88 C ATOM 494 C LYS A 31 -9.178 -9.507 3.863 1.00 0.92 C ATOM 495 O LYS A 31 -8.782 -10.644 4.022 1.00 1.26 O ATOM 496 CB LYS A 31 -9.712 -8.561 6.112 1.00 1.15 C ATOM 497 CG LYS A 31 -10.643 -9.034 7.234 1.00 1.43 C ATOM 498 CD LYS A 31 -9.812 -9.555 8.412 1.00 1.90 C ATOM 499 CE LYS A 31 -10.745 -10.016 9.540 1.00 2.60 C ATOM 500 NZ LYS A 31 -10.986 -8.885 10.482 1.00 3.11 N ATOM 0 H LYS A 31 -11.910 -9.953 5.732 1.00 0.91 H new ATOM 0 HA LYS A 31 -10.733 -8.047 4.294 1.00 0.88 H new ATOM 0 HB2 LYS A 31 -8.727 -9.011 6.233 1.00 1.15 H new ATOM 0 HB3 LYS A 31 -9.578 -7.481 6.172 1.00 1.15 H new ATOM 0 HG2 LYS A 31 -11.280 -8.212 7.561 1.00 1.43 H new ATOM 0 HG3 LYS A 31 -11.302 -9.820 6.865 1.00 1.43 H new ATOM 0 HD2 LYS A 31 -9.182 -10.383 8.087 1.00 1.90 H new ATOM 0 HD3 LYS A 31 -9.147 -8.772 8.775 1.00 1.90 H new ATOM 0 HE2 LYS A 31 -11.690 -10.364 9.124 1.00 2.60 H new ATOM 0 HE3 LYS A 31 -10.301 -10.858 10.072 1.00 2.60 H new ATOM 0 HZ1 LYS A 31 -11.618 -9.198 11.246 1.00 3.11 H new ATOM 0 HZ2 LYS A 31 -10.081 -8.572 10.888 1.00 3.11 H new ATOM 0 HZ3 LYS A 31 -11.427 -8.095 9.970 1.00 3.11 H new ATOM 514 N VAL A 32 -8.663 -8.745 2.934 1.00 0.73 N ATOM 515 CA VAL A 32 -7.575 -9.294 2.068 1.00 1.00 C ATOM 516 C VAL A 32 -6.748 -8.157 1.467 1.00 0.79 C ATOM 517 O VAL A 32 -7.286 -7.228 0.904 1.00 0.71 O ATOM 518 CB VAL A 32 -8.193 -10.116 0.933 1.00 1.35 C ATOM 519 CG1 VAL A 32 -7.117 -10.448 -0.104 1.00 2.24 C ATOM 520 CG2 VAL A 32 -8.760 -11.419 1.498 1.00 1.61 C ATOM 0 H VAL A 32 -8.941 -7.783 2.738 1.00 0.73 H new ATOM 0 HA VAL A 32 -6.927 -9.924 2.677 1.00 1.00 H new ATOM 0 HB VAL A 32 -8.990 -9.539 0.464 1.00 1.35 H new ATOM 0 HG11 VAL A 32 -7.558 -11.033 -0.911 1.00 2.24 H new ATOM 0 HG12 VAL A 32 -6.704 -9.524 -0.509 1.00 2.24 H new ATOM 0 HG13 VAL A 32 -6.321 -11.024 0.369 1.00 2.24 H new ATOM 0 HG21 VAL A 32 -9.200 -12.005 0.691 1.00 1.61 H new ATOM 0 HG22 VAL A 32 -7.959 -11.991 1.967 1.00 1.61 H new ATOM 0 HG23 VAL A 32 -9.525 -11.191 2.240 1.00 1.61 H new ATOM 530 N PRO A 33 -5.455 -8.291 1.582 1.00 0.88 N ATOM 531 CA PRO A 33 -4.501 -7.306 1.041 1.00 0.76 C ATOM 532 C PRO A 33 -4.475 -7.416 -0.483 1.00 0.80 C ATOM 533 O PRO A 33 -4.246 -8.471 -1.039 1.00 1.23 O ATOM 534 CB PRO A 33 -3.163 -7.716 1.663 1.00 1.04 C ATOM 535 CG PRO A 33 -3.315 -9.197 2.081 1.00 1.34 C ATOM 536 CD PRO A 33 -4.826 -9.443 2.258 1.00 1.21 C ATOM 0 HA PRO A 33 -4.751 -6.270 1.271 1.00 0.76 H new ATOM 0 HB2 PRO A 33 -2.349 -7.595 0.949 1.00 1.04 H new ATOM 0 HB3 PRO A 33 -2.927 -7.091 2.524 1.00 1.04 H new ATOM 0 HG2 PRO A 33 -2.899 -9.860 1.322 1.00 1.34 H new ATOM 0 HG3 PRO A 33 -2.777 -9.397 3.008 1.00 1.34 H new ATOM 0 HD2 PRO A 33 -5.133 -10.387 1.807 1.00 1.21 H new ATOM 0 HD3 PRO A 33 -5.103 -9.488 3.311 1.00 1.21 H new ATOM 544 N VAL A 34 -4.743 -6.341 -1.166 1.00 0.64 N ATOM 545 CA VAL A 34 -4.772 -6.403 -2.653 1.00 0.87 C ATOM 546 C VAL A 34 -3.632 -5.576 -3.265 1.00 0.74 C ATOM 547 O VAL A 34 -3.004 -5.998 -4.216 1.00 0.83 O ATOM 548 CB VAL A 34 -6.126 -5.887 -3.145 1.00 1.14 C ATOM 549 CG1 VAL A 34 -5.998 -5.397 -4.586 1.00 1.58 C ATOM 550 CG2 VAL A 34 -7.144 -7.029 -3.089 1.00 1.70 C ATOM 0 H VAL A 34 -4.942 -5.426 -0.762 1.00 0.64 H new ATOM 0 HA VAL A 34 -4.633 -7.437 -2.967 1.00 0.87 H new ATOM 0 HB VAL A 34 -6.454 -5.063 -2.512 1.00 1.14 H new ATOM 0 HG11 VAL A 34 -6.964 -5.030 -4.933 1.00 1.58 H new ATOM 0 HG12 VAL A 34 -5.266 -4.591 -4.632 1.00 1.58 H new ATOM 0 HG13 VAL A 34 -5.672 -6.220 -5.223 1.00 1.58 H new ATOM 0 HG21 VAL A 34 -8.112 -6.671 -3.438 1.00 1.70 H new ATOM 0 HG22 VAL A 34 -6.809 -7.847 -3.727 1.00 1.70 H new ATOM 0 HG23 VAL A 34 -7.237 -7.384 -2.063 1.00 1.70 H new ATOM 560 N LYS A 35 -3.358 -4.406 -2.751 1.00 0.65 N ATOM 561 CA LYS A 35 -2.254 -3.584 -3.348 1.00 0.72 C ATOM 562 C LYS A 35 -1.497 -2.790 -2.266 1.00 0.65 C ATOM 563 O LYS A 35 -2.088 -2.173 -1.407 1.00 0.91 O ATOM 564 CB LYS A 35 -2.851 -2.583 -4.347 1.00 1.00 C ATOM 565 CG LYS A 35 -2.594 -3.039 -5.789 1.00 1.60 C ATOM 566 CD LYS A 35 -3.155 -1.988 -6.753 1.00 2.02 C ATOM 567 CE LYS A 35 -4.180 -2.636 -7.683 1.00 2.30 C ATOM 568 NZ LYS A 35 -3.999 -2.100 -9.062 1.00 3.08 N ATOM 0 H LYS A 35 -3.840 -3.985 -1.956 1.00 0.65 H new ATOM 0 HA LYS A 35 -1.559 -4.264 -3.841 1.00 0.72 H new ATOM 0 HB2 LYS A 35 -3.923 -2.486 -4.176 1.00 1.00 H new ATOM 0 HB3 LYS A 35 -2.413 -1.598 -4.188 1.00 1.00 H new ATOM 0 HG2 LYS A 35 -1.525 -3.171 -5.957 1.00 1.60 H new ATOM 0 HG3 LYS A 35 -3.067 -4.005 -5.968 1.00 1.60 H new ATOM 0 HD2 LYS A 35 -3.620 -1.178 -6.192 1.00 2.02 H new ATOM 0 HD3 LYS A 35 -2.347 -1.548 -7.337 1.00 2.02 H new ATOM 0 HE2 LYS A 35 -4.056 -3.719 -7.682 1.00 2.30 H new ATOM 0 HE3 LYS A 35 -5.190 -2.430 -7.330 1.00 2.30 H new ATOM 0 HZ1 LYS A 35 -4.695 -2.538 -9.699 1.00 3.08 H new ATOM 0 HZ2 LYS A 35 -4.137 -1.069 -9.055 1.00 3.08 H new ATOM 0 HZ3 LYS A 35 -3.038 -2.318 -9.396 1.00 3.08 H new ATOM 582 N ARG A 36 -0.190 -2.761 -2.344 1.00 0.51 N ATOM 583 CA ARG A 36 0.620 -1.964 -1.368 1.00 0.54 C ATOM 584 C ARG A 36 1.809 -1.370 -2.129 1.00 0.57 C ATOM 585 O ARG A 36 2.696 -2.086 -2.546 1.00 0.74 O ATOM 586 CB ARG A 36 1.162 -2.836 -0.225 1.00 0.61 C ATOM 587 CG ARG A 36 0.692 -4.287 -0.368 1.00 0.95 C ATOM 588 CD ARG A 36 1.491 -5.170 0.601 1.00 1.30 C ATOM 589 NE ARG A 36 0.726 -6.411 0.906 1.00 1.76 N ATOM 590 CZ ARG A 36 1.033 -7.136 1.952 1.00 2.26 C ATOM 591 NH1 ARG A 36 1.029 -6.597 3.144 1.00 2.90 N ATOM 592 NH2 ARG A 36 1.346 -8.394 1.802 1.00 2.72 N ATOM 0 H ARG A 36 0.356 -3.259 -3.047 1.00 0.51 H new ATOM 0 HA ARG A 36 -0.016 -1.194 -0.931 1.00 0.54 H new ATOM 0 HB2 ARG A 36 2.251 -2.802 -0.223 1.00 0.61 H new ATOM 0 HB3 ARG A 36 0.828 -2.435 0.732 1.00 0.61 H new ATOM 0 HG2 ARG A 36 -0.374 -4.360 -0.152 1.00 0.95 H new ATOM 0 HG3 ARG A 36 0.834 -4.629 -1.393 1.00 0.95 H new ATOM 0 HD2 ARG A 36 2.455 -5.426 0.162 1.00 1.30 H new ATOM 0 HD3 ARG A 36 1.695 -4.623 1.521 1.00 1.30 H new ATOM 0 HE ARG A 36 -0.041 -6.697 0.297 1.00 1.76 H new ATOM 0 HH11 ARG A 36 0.787 -5.613 3.258 1.00 2.90 H new ATOM 0 HH12 ARG A 36 1.268 -7.161 3.960 1.00 2.90 H new ATOM 0 HH21 ARG A 36 1.351 -8.811 0.871 1.00 2.72 H new ATOM 0 HH22 ARG A 36 1.586 -8.960 2.616 1.00 2.72 H new ATOM 606 N GLY A 37 1.837 -0.081 -2.339 1.00 0.47 N ATOM 607 CA GLY A 37 2.975 0.509 -3.104 1.00 0.55 C ATOM 608 C GLY A 37 3.318 1.902 -2.575 1.00 0.46 C ATOM 609 O GLY A 37 3.297 2.157 -1.385 1.00 0.44 O ATOM 0 H GLY A 37 1.131 0.582 -2.019 1.00 0.47 H new ATOM 0 HA2 GLY A 37 3.847 -0.140 -3.026 1.00 0.55 H new ATOM 0 HA3 GLY A 37 2.716 0.570 -4.161 1.00 0.55 H new ATOM 613 N CYS A 38 3.645 2.809 -3.458 1.00 0.48 N ATOM 614 CA CYS A 38 4.004 4.187 -3.024 1.00 0.43 C ATOM 615 C CYS A 38 3.112 5.195 -3.749 1.00 0.49 C ATOM 616 O CYS A 38 2.946 5.146 -4.951 1.00 0.71 O ATOM 617 CB CYS A 38 5.466 4.452 -3.356 1.00 0.42 C ATOM 618 SG CYS A 38 6.500 3.754 -2.049 1.00 0.86 S ATOM 0 H CYS A 38 3.678 2.652 -4.465 1.00 0.48 H new ATOM 0 HA CYS A 38 3.856 4.288 -1.949 1.00 0.43 H new ATOM 0 HB2 CYS A 38 5.721 4.005 -4.317 1.00 0.42 H new ATOM 0 HB3 CYS A 38 5.644 5.524 -3.445 1.00 0.42 H new ATOM 623 N ILE A 39 2.524 6.099 -3.021 1.00 0.44 N ATOM 624 CA ILE A 39 1.629 7.096 -3.659 1.00 0.52 C ATOM 625 C ILE A 39 1.881 8.467 -3.038 1.00 0.47 C ATOM 626 O ILE A 39 2.428 8.580 -1.956 1.00 0.44 O ATOM 627 CB ILE A 39 0.181 6.672 -3.415 1.00 0.64 C ATOM 628 CG1 ILE A 39 -0.753 7.419 -4.368 1.00 0.84 C ATOM 629 CG2 ILE A 39 -0.204 6.988 -1.972 1.00 0.58 C ATOM 630 CD1 ILE A 39 -2.195 6.986 -4.097 1.00 1.00 C ATOM 0 H ILE A 39 2.625 6.190 -2.010 1.00 0.44 H new ATOM 0 HA ILE A 39 1.822 7.151 -4.730 1.00 0.52 H new ATOM 0 HB ILE A 39 0.088 5.601 -3.594 1.00 0.64 H new ATOM 0 HG12 ILE A 39 -0.651 8.495 -4.228 1.00 0.84 H new ATOM 0 HG13 ILE A 39 -0.484 7.205 -5.402 1.00 0.84 H new ATOM 0 HG21 ILE A 39 -1.237 6.686 -1.796 1.00 0.58 H new ATOM 0 HG22 ILE A 39 0.453 6.445 -1.293 1.00 0.58 H new ATOM 0 HG23 ILE A 39 -0.104 8.059 -1.795 1.00 0.58 H new ATOM 0 HD11 ILE A 39 -2.867 7.515 -4.773 1.00 1.00 H new ATOM 0 HD12 ILE A 39 -2.289 5.912 -4.259 1.00 1.00 H new ATOM 0 HD13 ILE A 39 -2.458 7.222 -3.066 1.00 1.00 H new ATOM 642 N ASP A 40 1.489 9.509 -3.711 1.00 0.54 N ATOM 643 CA ASP A 40 1.708 10.868 -3.155 1.00 0.60 C ATOM 644 C ASP A 40 0.414 11.349 -2.491 1.00 0.62 C ATOM 645 O ASP A 40 0.328 12.456 -1.998 1.00 0.80 O ATOM 646 CB ASP A 40 2.142 11.814 -4.280 1.00 0.71 C ATOM 647 CG ASP A 40 3.363 11.219 -4.988 1.00 1.38 C ATOM 648 OD1 ASP A 40 3.182 10.309 -5.781 1.00 2.22 O ATOM 649 OD2 ASP A 40 4.463 11.685 -4.729 1.00 2.07 O ATOM 0 H ASP A 40 1.027 9.478 -4.620 1.00 0.54 H new ATOM 0 HA ASP A 40 2.497 10.850 -2.403 1.00 0.60 H new ATOM 0 HB2 ASP A 40 1.327 11.954 -4.990 1.00 0.71 H new ATOM 0 HB3 ASP A 40 2.384 12.796 -3.874 1.00 0.71 H new ATOM 654 N VAL A 41 -0.583 10.503 -2.446 1.00 0.57 N ATOM 655 CA VAL A 41 -1.864 10.880 -1.782 1.00 0.64 C ATOM 656 C VAL A 41 -2.685 9.629 -1.507 1.00 0.58 C ATOM 657 O VAL A 41 -2.933 8.833 -2.391 1.00 1.14 O ATOM 658 CB VAL A 41 -2.711 11.785 -2.672 1.00 0.86 C ATOM 659 CG1 VAL A 41 -4.173 11.326 -2.579 1.00 1.30 C ATOM 660 CG2 VAL A 41 -2.614 13.227 -2.174 1.00 1.87 C ATOM 0 H VAL A 41 -0.563 9.564 -2.843 1.00 0.57 H new ATOM 0 HA VAL A 41 -1.608 11.404 -0.861 1.00 0.64 H new ATOM 0 HB VAL A 41 -2.357 11.731 -3.701 1.00 0.86 H new ATOM 0 HG11 VAL A 41 -4.795 11.962 -3.209 1.00 1.30 H new ATOM 0 HG12 VAL A 41 -4.252 10.292 -2.916 1.00 1.30 H new ATOM 0 HG13 VAL A 41 -4.512 11.397 -1.545 1.00 1.30 H new ATOM 0 HG21 VAL A 41 -3.219 13.873 -2.810 1.00 1.87 H new ATOM 0 HG22 VAL A 41 -2.979 13.283 -1.148 1.00 1.87 H new ATOM 0 HG23 VAL A 41 -1.575 13.555 -2.208 1.00 1.87 H new ATOM 670 N CYS A 42 -3.149 9.472 -0.302 1.00 0.63 N ATOM 671 CA CYS A 42 -4.002 8.298 0.001 1.00 0.71 C ATOM 672 C CYS A 42 -5.433 8.666 -0.395 1.00 0.82 C ATOM 673 O CYS A 42 -5.985 9.613 0.123 1.00 1.23 O ATOM 674 CB CYS A 42 -3.965 8.005 1.504 1.00 0.86 C ATOM 675 SG CYS A 42 -2.262 8.088 2.106 1.00 1.04 S ATOM 0 H CYS A 42 -2.975 10.102 0.481 1.00 0.63 H new ATOM 0 HA CYS A 42 -3.651 7.419 -0.540 1.00 0.71 H new ATOM 0 HB2 CYS A 42 -4.584 8.725 2.039 1.00 0.86 H new ATOM 0 HB3 CYS A 42 -4.382 7.017 1.701 1.00 0.86 H new ATOM 680 N PRO A 43 -6.007 7.914 -1.293 1.00 1.12 N ATOM 681 CA PRO A 43 -7.382 8.170 -1.755 1.00 1.33 C ATOM 682 C PRO A 43 -8.355 8.066 -0.597 1.00 1.34 C ATOM 683 O PRO A 43 -8.462 8.963 0.224 1.00 2.27 O ATOM 684 CB PRO A 43 -7.599 7.114 -2.859 1.00 2.19 C ATOM 685 CG PRO A 43 -6.532 6.024 -2.633 1.00 2.53 C ATOM 686 CD PRO A 43 -5.373 6.722 -1.890 1.00 1.80 C ATOM 0 HA PRO A 43 -7.546 9.174 -2.147 1.00 1.33 H new ATOM 0 HB2 PRO A 43 -8.603 6.693 -2.802 1.00 2.19 H new ATOM 0 HB3 PRO A 43 -7.496 7.559 -3.848 1.00 2.19 H new ATOM 0 HG2 PRO A 43 -6.934 5.199 -2.045 1.00 2.53 H new ATOM 0 HG3 PRO A 43 -6.194 5.605 -3.581 1.00 2.53 H new ATOM 0 HD2 PRO A 43 -4.939 6.075 -1.128 1.00 1.80 H new ATOM 0 HD3 PRO A 43 -4.568 6.996 -2.572 1.00 1.80 H new ATOM 694 N LYS A 44 -9.062 6.999 -0.519 1.00 1.15 N ATOM 695 CA LYS A 44 -10.033 6.837 0.593 1.00 1.66 C ATOM 696 C LYS A 44 -10.890 5.574 0.372 1.00 1.20 C ATOM 697 O LYS A 44 -11.518 5.398 -0.657 1.00 1.69 O ATOM 698 CB LYS A 44 -10.903 8.091 0.666 1.00 2.88 C ATOM 699 CG LYS A 44 -11.402 8.503 -0.733 1.00 3.56 C ATOM 700 CD LYS A 44 -10.445 8.036 -1.838 1.00 4.33 C ATOM 701 CE LYS A 44 -10.398 9.077 -2.959 1.00 4.47 C ATOM 702 NZ LYS A 44 -9.052 9.708 -2.922 1.00 5.64 N ATOM 0 H LYS A 44 -9.018 6.220 -1.176 1.00 1.15 H new ATOM 0 HA LYS A 44 -9.505 6.713 1.539 1.00 1.66 H new ATOM 0 HB2 LYS A 44 -11.755 7.908 1.320 1.00 2.88 H new ATOM 0 HB3 LYS A 44 -10.332 8.908 1.107 1.00 2.88 H new ATOM 0 HG2 LYS A 44 -12.391 8.079 -0.906 1.00 3.56 H new ATOM 0 HG3 LYS A 44 -11.507 9.587 -0.777 1.00 3.56 H new ATOM 0 HD2 LYS A 44 -9.447 7.886 -1.427 1.00 4.33 H new ATOM 0 HD3 LYS A 44 -10.774 7.076 -2.235 1.00 4.33 H new ATOM 0 HE2 LYS A 44 -10.576 8.608 -3.927 1.00 4.47 H new ATOM 0 HE3 LYS A 44 -11.177 9.826 -2.820 1.00 4.47 H new ATOM 0 HZ1 LYS A 44 -9.103 10.659 -3.340 1.00 5.64 H new ATOM 0 HZ2 LYS A 44 -8.730 9.780 -1.936 1.00 5.64 H new ATOM 0 HZ3 LYS A 44 -8.381 9.127 -3.464 1.00 5.64 H new ATOM 716 N SER A 45 -10.896 4.687 1.336 1.00 1.28 N ATOM 717 CA SER A 45 -11.682 3.418 1.195 1.00 1.00 C ATOM 718 C SER A 45 -12.941 3.678 0.363 1.00 0.96 C ATOM 719 O SER A 45 -12.894 4.389 -0.622 1.00 1.32 O ATOM 720 CB SER A 45 -12.083 2.875 2.570 1.00 1.37 C ATOM 721 OG SER A 45 -13.423 2.410 2.506 1.00 1.90 O ATOM 0 H SER A 45 -10.390 4.785 2.216 1.00 1.28 H new ATOM 0 HA SER A 45 -11.057 2.679 0.694 1.00 1.00 H new ATOM 0 HB2 SER A 45 -11.416 2.065 2.865 1.00 1.37 H new ATOM 0 HB3 SER A 45 -11.990 3.655 3.326 1.00 1.37 H new ATOM 0 HG SER A 45 -13.427 1.453 2.294 1.00 1.90 H new ATOM 727 N SER A 46 -14.073 3.117 0.726 1.00 1.05 N ATOM 728 CA SER A 46 -15.302 3.365 -0.091 1.00 1.42 C ATOM 729 C SER A 46 -16.452 2.469 0.368 1.00 1.48 C ATOM 730 O SER A 46 -17.386 2.899 1.019 1.00 2.18 O ATOM 731 CB SER A 46 -14.971 3.063 -1.544 1.00 1.83 C ATOM 732 OG SER A 46 -13.820 2.226 -1.581 1.00 1.84 O ATOM 0 H SER A 46 -14.197 2.510 1.537 1.00 1.05 H new ATOM 0 HA SER A 46 -15.615 4.402 0.028 1.00 1.42 H new ATOM 0 HB2 SER A 46 -15.813 2.570 -2.030 1.00 1.83 H new ATOM 0 HB3 SER A 46 -14.784 3.988 -2.090 1.00 1.83 H new ATOM 0 HG SER A 46 -13.594 2.021 -2.512 1.00 1.84 H new ATOM 738 N LEU A 47 -16.389 1.219 0.012 1.00 1.47 N ATOM 739 CA LEU A 47 -17.460 0.257 0.399 1.00 1.80 C ATOM 740 C LEU A 47 -16.877 -1.162 0.450 1.00 1.31 C ATOM 741 O LEU A 47 -17.381 -2.018 1.150 1.00 1.46 O ATOM 742 CB LEU A 47 -18.599 0.297 -0.632 1.00 2.42 C ATOM 743 CG LEU A 47 -19.495 1.510 -0.373 1.00 2.75 C ATOM 744 CD1 LEU A 47 -19.517 2.398 -1.612 1.00 3.50 C ATOM 745 CD2 LEU A 47 -20.921 1.051 -0.082 1.00 3.05 C ATOM 0 H LEU A 47 -15.631 0.815 -0.538 1.00 1.47 H new ATOM 0 HA LEU A 47 -17.850 0.533 1.379 1.00 1.80 H new ATOM 0 HB2 LEU A 47 -18.187 0.347 -1.640 1.00 2.42 H new ATOM 0 HB3 LEU A 47 -19.187 -0.619 -0.573 1.00 2.42 H new ATOM 0 HG LEU A 47 -19.103 2.062 0.481 1.00 2.75 H new ATOM 0 HD11 LEU A 47 -20.155 3.263 -1.429 1.00 3.50 H new ATOM 0 HD12 LEU A 47 -18.505 2.735 -1.836 1.00 3.50 H new ATOM 0 HD13 LEU A 47 -19.907 1.832 -2.458 1.00 3.50 H new ATOM 0 HD21 LEU A 47 -21.553 1.920 0.101 1.00 3.05 H new ATOM 0 HD22 LEU A 47 -21.306 0.496 -0.937 1.00 3.05 H new ATOM 0 HD23 LEU A 47 -20.924 0.408 0.798 1.00 3.05 H new ATOM 757 N LEU A 48 -15.828 -1.425 -0.295 1.00 0.90 N ATOM 758 CA LEU A 48 -15.232 -2.801 -0.287 1.00 0.63 C ATOM 759 C LEU A 48 -13.701 -2.736 -0.150 1.00 0.63 C ATOM 760 O LEU A 48 -13.038 -3.759 -0.146 1.00 1.02 O ATOM 761 CB LEU A 48 -15.572 -3.519 -1.601 1.00 0.80 C ATOM 762 CG LEU A 48 -17.026 -3.998 -1.580 1.00 1.16 C ATOM 763 CD1 LEU A 48 -17.246 -5.045 -2.677 1.00 2.11 C ATOM 764 CD2 LEU A 48 -17.350 -4.616 -0.217 1.00 2.04 C ATOM 0 H LEU A 48 -15.362 -0.752 -0.904 1.00 0.90 H new ATOM 0 HA LEU A 48 -15.646 -3.343 0.563 1.00 0.63 H new ATOM 0 HB2 LEU A 48 -15.415 -2.845 -2.443 1.00 0.80 H new ATOM 0 HB3 LEU A 48 -14.904 -4.368 -1.744 1.00 0.80 H new ATOM 0 HG LEU A 48 -17.681 -3.145 -1.757 1.00 1.16 H new ATOM 0 HD11 LEU A 48 -18.283 -5.381 -2.656 1.00 2.11 H new ATOM 0 HD12 LEU A 48 -17.027 -4.604 -3.650 1.00 2.11 H new ATOM 0 HD13 LEU A 48 -16.585 -5.895 -2.507 1.00 2.11 H new ATOM 0 HD21 LEU A 48 -18.386 -4.955 -0.208 1.00 2.04 H new ATOM 0 HD22 LEU A 48 -16.689 -5.464 -0.036 1.00 2.04 H new ATOM 0 HD23 LEU A 48 -17.206 -3.870 0.564 1.00 2.04 H new ATOM 776 N VAL A 49 -13.110 -1.568 -0.061 1.00 0.43 N ATOM 777 CA VAL A 49 -11.615 -1.538 0.043 1.00 0.49 C ATOM 778 C VAL A 49 -11.099 -0.381 0.918 1.00 0.52 C ATOM 779 O VAL A 49 -11.534 0.749 0.813 1.00 0.74 O ATOM 780 CB VAL A 49 -11.026 -1.398 -1.364 1.00 0.68 C ATOM 781 CG1 VAL A 49 -11.872 -0.418 -2.175 1.00 1.23 C ATOM 782 CG2 VAL A 49 -9.592 -0.872 -1.266 1.00 1.38 C ATOM 0 H VAL A 49 -13.578 -0.662 -0.056 1.00 0.43 H new ATOM 0 HA VAL A 49 -11.301 -2.468 0.517 1.00 0.49 H new ATOM 0 HB VAL A 49 -11.024 -2.371 -1.856 1.00 0.68 H new ATOM 0 HG11 VAL A 49 -11.453 -0.318 -3.176 1.00 1.23 H new ATOM 0 HG12 VAL A 49 -12.894 -0.791 -2.245 1.00 1.23 H new ATOM 0 HG13 VAL A 49 -11.873 0.555 -1.683 1.00 1.23 H new ATOM 0 HG21 VAL A 49 -9.172 -0.772 -2.267 1.00 1.38 H new ATOM 0 HG22 VAL A 49 -9.594 0.101 -0.774 1.00 1.38 H new ATOM 0 HG23 VAL A 49 -8.987 -1.570 -0.687 1.00 1.38 H new ATOM 792 N LYS A 50 -10.125 -0.668 1.752 1.00 0.50 N ATOM 793 CA LYS A 50 -9.514 0.388 2.612 1.00 0.55 C ATOM 794 C LYS A 50 -8.041 0.536 2.192 1.00 0.52 C ATOM 795 O LYS A 50 -7.514 -0.280 1.457 1.00 0.75 O ATOM 796 CB LYS A 50 -9.577 -0.010 4.095 1.00 0.71 C ATOM 797 CG LYS A 50 -11.033 -0.050 4.582 1.00 1.22 C ATOM 798 CD LYS A 50 -11.051 -0.357 6.085 1.00 1.41 C ATOM 799 CE LYS A 50 -12.225 -1.284 6.410 1.00 1.98 C ATOM 800 NZ LYS A 50 -12.869 -0.841 7.678 1.00 2.65 N ATOM 0 H LYS A 50 -9.726 -1.599 1.872 1.00 0.50 H new ATOM 0 HA LYS A 50 -10.059 1.324 2.487 1.00 0.55 H new ATOM 0 HB2 LYS A 50 -9.114 -0.987 4.235 1.00 0.71 H new ATOM 0 HB3 LYS A 50 -9.007 0.702 4.693 1.00 0.71 H new ATOM 0 HG2 LYS A 50 -11.521 0.905 4.387 1.00 1.22 H new ATOM 0 HG3 LYS A 50 -11.591 -0.810 4.036 1.00 1.22 H new ATOM 0 HD2 LYS A 50 -10.113 -0.826 6.381 1.00 1.41 H new ATOM 0 HD3 LYS A 50 -11.138 0.569 6.654 1.00 1.41 H new ATOM 0 HE2 LYS A 50 -12.950 -1.269 5.596 1.00 1.98 H new ATOM 0 HE3 LYS A 50 -11.875 -2.312 6.507 1.00 1.98 H new ATOM 0 HZ1 LYS A 50 -13.667 -1.470 7.900 1.00 2.65 H new ATOM 0 HZ2 LYS A 50 -12.174 -0.877 8.451 1.00 2.65 H new ATOM 0 HZ3 LYS A 50 -13.216 0.133 7.569 1.00 2.65 H new ATOM 814 N TYR A 51 -7.370 1.563 2.647 1.00 0.49 N ATOM 815 CA TYR A 51 -5.934 1.754 2.266 1.00 0.49 C ATOM 816 C TYR A 51 -5.146 2.291 3.468 1.00 0.53 C ATOM 817 O TYR A 51 -5.605 3.161 4.182 1.00 0.77 O ATOM 818 CB TYR A 51 -5.842 2.763 1.120 1.00 0.71 C ATOM 819 CG TYR A 51 -6.563 4.023 1.520 1.00 1.19 C ATOM 820 CD1 TYR A 51 -7.275 4.060 2.725 1.00 1.95 C ATOM 821 CD2 TYR A 51 -6.518 5.154 0.693 1.00 1.85 C ATOM 822 CE1 TYR A 51 -7.948 5.227 3.106 1.00 2.43 C ATOM 823 CE2 TYR A 51 -7.192 6.322 1.071 1.00 2.35 C ATOM 824 CZ TYR A 51 -7.906 6.361 2.279 1.00 2.37 C ATOM 825 OH TYR A 51 -8.568 7.514 2.654 1.00 2.99 O ATOM 0 H TYR A 51 -7.752 2.278 3.266 1.00 0.49 H new ATOM 0 HA TYR A 51 -5.516 0.797 1.953 1.00 0.49 H new ATOM 0 HB2 TYR A 51 -4.799 2.982 0.893 1.00 0.71 H new ATOM 0 HB3 TYR A 51 -6.284 2.347 0.215 1.00 0.71 H new ATOM 0 HD1 TYR A 51 -7.305 3.188 3.361 1.00 1.95 H new ATOM 0 HD2 TYR A 51 -5.965 5.125 -0.234 1.00 1.85 H new ATOM 0 HE1 TYR A 51 -8.499 5.255 4.035 1.00 2.43 H new ATOM 0 HE2 TYR A 51 -7.162 7.193 0.433 1.00 2.35 H new ATOM 0 HH TYR A 51 -8.423 8.209 1.978 1.00 2.99 H new ATOM 835 N VAL A 52 -3.962 1.786 3.701 1.00 0.46 N ATOM 836 CA VAL A 52 -3.158 2.276 4.863 1.00 0.53 C ATOM 837 C VAL A 52 -1.793 2.780 4.381 1.00 0.46 C ATOM 838 O VAL A 52 -0.941 2.010 3.983 1.00 0.57 O ATOM 839 CB VAL A 52 -2.956 1.134 5.863 1.00 0.71 C ATOM 840 CG1 VAL A 52 -2.032 1.600 6.987 1.00 0.89 C ATOM 841 CG2 VAL A 52 -4.309 0.734 6.457 1.00 1.34 C ATOM 0 H VAL A 52 -3.518 1.059 3.140 1.00 0.46 H new ATOM 0 HA VAL A 52 -3.691 3.095 5.345 1.00 0.53 H new ATOM 0 HB VAL A 52 -2.511 0.279 5.353 1.00 0.71 H new ATOM 0 HG11 VAL A 52 -1.888 0.788 7.699 1.00 0.89 H new ATOM 0 HG12 VAL A 52 -1.069 1.891 6.569 1.00 0.89 H new ATOM 0 HG13 VAL A 52 -2.480 2.454 7.496 1.00 0.89 H new ATOM 0 HG21 VAL A 52 -4.168 -0.079 7.169 1.00 1.34 H new ATOM 0 HG22 VAL A 52 -4.750 1.591 6.967 1.00 1.34 H new ATOM 0 HG23 VAL A 52 -4.974 0.405 5.658 1.00 1.34 H new ATOM 851 N CYS A 53 -1.576 4.070 4.420 1.00 0.39 N ATOM 852 CA CYS A 53 -0.265 4.620 3.965 1.00 0.40 C ATOM 853 C CYS A 53 0.620 4.944 5.168 1.00 0.43 C ATOM 854 O CYS A 53 0.170 4.994 6.296 1.00 0.54 O ATOM 855 CB CYS A 53 -0.482 5.885 3.128 1.00 0.52 C ATOM 856 SG CYS A 53 -2.134 6.559 3.424 1.00 0.62 S ATOM 0 H CYS A 53 -2.248 4.764 4.746 1.00 0.39 H new ATOM 0 HA CYS A 53 0.231 3.868 3.351 1.00 0.40 H new ATOM 0 HB2 CYS A 53 0.273 6.630 3.380 1.00 0.52 H new ATOM 0 HB3 CYS A 53 -0.360 5.654 2.070 1.00 0.52 H new ATOM 861 N CYS A 54 1.886 5.155 4.924 1.00 0.43 N ATOM 862 CA CYS A 54 2.832 5.469 6.031 1.00 0.48 C ATOM 863 C CYS A 54 4.004 6.270 5.462 1.00 0.39 C ATOM 864 O CYS A 54 4.394 6.094 4.321 1.00 0.37 O ATOM 865 CB CYS A 54 3.348 4.160 6.642 1.00 0.63 C ATOM 866 SG CYS A 54 4.342 4.510 8.116 1.00 0.95 S ATOM 0 H CYS A 54 2.308 5.123 3.996 1.00 0.43 H new ATOM 0 HA CYS A 54 2.328 6.051 6.803 1.00 0.48 H new ATOM 0 HB2 CYS A 54 2.508 3.516 6.905 1.00 0.63 H new ATOM 0 HB3 CYS A 54 3.947 3.619 5.910 1.00 0.63 H new ATOM 871 N ASN A 55 4.568 7.149 6.242 1.00 0.50 N ATOM 872 CA ASN A 55 5.714 7.959 5.747 1.00 0.54 C ATOM 873 C ASN A 55 6.830 7.929 6.791 1.00 0.58 C ATOM 874 O ASN A 55 7.401 8.944 7.135 1.00 0.94 O ATOM 875 CB ASN A 55 5.264 9.403 5.507 1.00 0.66 C ATOM 876 CG ASN A 55 6.174 10.058 4.466 1.00 0.79 C ATOM 877 OD1 ASN A 55 6.299 9.572 3.359 1.00 1.49 O ATOM 878 ND2 ASN A 55 6.822 11.149 4.775 1.00 1.03 N ATOM 0 H ASN A 55 4.284 7.341 7.203 1.00 0.50 H new ATOM 0 HA ASN A 55 6.079 7.544 4.807 1.00 0.54 H new ATOM 0 HB2 ASN A 55 4.230 9.420 5.163 1.00 0.66 H new ATOM 0 HB3 ASN A 55 5.299 9.965 6.440 1.00 0.66 H new ATOM 0 HD21 ASN A 55 7.432 11.592 4.088 1.00 1.03 H new ATOM 0 HD22 ASN A 55 6.718 11.558 5.704 1.00 1.03 H new ATOM 885 N THR A 56 7.141 6.766 7.298 1.00 0.66 N ATOM 886 CA THR A 56 8.217 6.662 8.320 1.00 0.74 C ATOM 887 C THR A 56 9.352 5.787 7.774 1.00 0.79 C ATOM 888 O THR A 56 10.502 5.954 8.133 1.00 1.31 O ATOM 889 CB THR A 56 7.646 6.051 9.604 1.00 0.81 C ATOM 890 OG1 THR A 56 6.339 6.560 9.829 1.00 1.05 O ATOM 891 CG2 THR A 56 8.544 6.416 10.786 1.00 1.28 C ATOM 0 H THR A 56 6.695 5.884 7.047 1.00 0.66 H new ATOM 0 HA THR A 56 8.609 7.654 8.546 1.00 0.74 H new ATOM 0 HB THR A 56 7.602 4.967 9.502 1.00 0.81 H new ATOM 0 HG1 THR A 56 5.686 6.005 9.354 1.00 1.05 H new ATOM 0 HG21 THR A 56 8.138 5.981 11.699 1.00 1.28 H new ATOM 0 HG22 THR A 56 9.548 6.027 10.614 1.00 1.28 H new ATOM 0 HG23 THR A 56 8.588 7.500 10.888 1.00 1.28 H new ATOM 899 N ASP A 57 9.046 4.866 6.892 1.00 0.65 N ATOM 900 CA ASP A 57 10.120 4.004 6.308 1.00 0.72 C ATOM 901 C ASP A 57 10.089 2.591 6.916 1.00 0.92 C ATOM 902 O ASP A 57 10.397 2.391 8.075 1.00 1.61 O ATOM 903 CB ASP A 57 11.481 4.649 6.576 1.00 0.90 C ATOM 904 CG ASP A 57 12.485 4.178 5.523 1.00 1.08 C ATOM 905 OD1 ASP A 57 12.669 2.978 5.405 1.00 1.39 O ATOM 906 OD2 ASP A 57 13.049 5.025 4.851 1.00 1.78 O ATOM 0 H ASP A 57 8.103 4.675 6.553 1.00 0.65 H new ATOM 0 HA ASP A 57 9.951 3.915 5.235 1.00 0.72 H new ATOM 0 HB2 ASP A 57 11.392 5.735 6.549 1.00 0.90 H new ATOM 0 HB3 ASP A 57 11.832 4.382 7.573 1.00 0.90 H new ATOM 911 N ARG A 58 9.732 1.605 6.124 1.00 0.67 N ATOM 912 CA ARG A 58 9.689 0.192 6.623 1.00 0.91 C ATOM 913 C ARG A 58 8.381 -0.046 7.386 1.00 0.82 C ATOM 914 O ARG A 58 7.959 -1.172 7.574 1.00 1.12 O ATOM 915 CB ARG A 58 10.902 -0.075 7.535 1.00 1.37 C ATOM 916 CG ARG A 58 10.904 -1.543 8.009 1.00 1.91 C ATOM 917 CD ARG A 58 12.315 -2.148 7.862 1.00 2.25 C ATOM 918 NE ARG A 58 12.452 -3.361 8.731 1.00 2.44 N ATOM 919 CZ ARG A 58 13.594 -3.627 9.318 1.00 2.93 C ATOM 920 NH1 ARG A 58 14.694 -3.029 8.927 1.00 3.82 N ATOM 921 NH2 ARG A 58 13.633 -4.488 10.295 1.00 3.03 N ATOM 0 H ARG A 58 9.467 1.721 5.146 1.00 0.67 H new ATOM 0 HA ARG A 58 9.731 -0.494 5.777 1.00 0.91 H new ATOM 0 HB2 ARG A 58 11.825 0.141 6.997 1.00 1.37 H new ATOM 0 HB3 ARG A 58 10.872 0.592 8.396 1.00 1.37 H new ATOM 0 HG2 ARG A 58 10.584 -1.597 9.049 1.00 1.91 H new ATOM 0 HG3 ARG A 58 10.189 -2.122 7.425 1.00 1.91 H new ATOM 0 HD2 ARG A 58 12.497 -2.415 6.821 1.00 2.25 H new ATOM 0 HD3 ARG A 58 13.066 -1.408 8.137 1.00 2.25 H new ATOM 0 HE ARG A 58 11.654 -3.982 8.866 1.00 2.44 H new ATOM 0 HH11 ARG A 58 14.663 -2.354 8.163 1.00 3.82 H new ATOM 0 HH12 ARG A 58 15.580 -3.239 9.387 1.00 3.82 H new ATOM 0 HH21 ARG A 58 12.778 -4.952 10.600 1.00 3.03 H new ATOM 0 HH22 ARG A 58 14.519 -4.698 10.755 1.00 3.03 H new ATOM 935 N CYS A 59 7.726 0.999 7.816 1.00 0.62 N ATOM 936 CA CYS A 59 6.441 0.818 8.555 1.00 0.71 C ATOM 937 C CYS A 59 5.371 0.275 7.602 1.00 0.75 C ATOM 938 O CYS A 59 4.212 0.171 7.950 1.00 1.05 O ATOM 939 CB CYS A 59 5.976 2.161 9.131 1.00 0.77 C ATOM 940 SG CYS A 59 6.032 3.434 7.841 1.00 0.76 S ATOM 0 H CYS A 59 8.023 1.967 7.689 1.00 0.62 H new ATOM 0 HA CYS A 59 6.596 0.111 9.370 1.00 0.71 H new ATOM 0 HB2 CYS A 59 4.962 2.069 9.520 1.00 0.77 H new ATOM 0 HB3 CYS A 59 6.613 2.449 9.967 1.00 0.77 H new ATOM 945 N ASN A 60 5.748 -0.077 6.400 1.00 0.68 N ATOM 946 CA ASN A 60 4.746 -0.616 5.433 1.00 0.97 C ATOM 947 C ASN A 60 5.288 -1.899 4.800 1.00 1.13 C ATOM 948 O ASN A 60 6.494 -2.076 4.809 1.00 1.66 O ATOM 949 CB ASN A 60 4.479 0.416 4.338 1.00 1.22 C ATOM 950 CG ASN A 60 3.205 0.036 3.580 1.00 1.82 C ATOM 951 OD1 ASN A 60 2.770 -1.097 3.628 1.00 2.48 O ATOM 952 ND2 ASN A 60 2.586 0.943 2.876 1.00 2.14 N ATOM 953 OXT ASN A 60 4.486 -2.682 4.317 1.00 1.58 O ATOM 0 H ASN A 60 6.703 -0.015 6.047 1.00 0.68 H new ATOM 0 HA ASN A 60 3.817 -0.832 5.960 1.00 0.97 H new ATOM 0 HB2 ASN A 60 4.372 1.408 4.777 1.00 1.22 H new ATOM 0 HB3 ASN A 60 5.324 0.461 3.651 1.00 1.22 H new ATOM 0 HD21 ASN A 60 1.737 0.701 2.366 1.00 2.14 H new ATOM 0 HD22 ASN A 60 2.951 1.894 2.836 1.00 2.14 H new TER 960 ASN A 60 CONECT 49 336 CONECT 240 618 CONECT 336 49 CONECT 618 240 CONECT 675 856 CONECT 856 675 CONECT 866 940 CONECT 940 866 END