USER MOD reduce.3.24.130724 H: found=0, std=0, add=576, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 574 hydrogens (0 hets) HEADER CYTOKINE 15-NOV-97 1SDF TITLE SOLUTION STRUCTURE OF STROMAL CELL-DERIVED FACTOR-1 (SDF-1), TITLE 2 NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: STROMAL CELL-DERIVED FACTOR-1; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: SDF; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS CYTOKINE, CHEMOKINES, PROTEIN SYNTHESIS, STROMAL CELL- KEYWDS 2 DERIVED FACTOR-1/G-COUPLED RECEPTORS, SOLUTION STRUCTURE EXPDTA SOLUTION NMR AUTHOR M.P.CRUMP,K.RAJARATHNAM,I.CLARK-LEWIS,B.D.SYKES REVDAT 2 24-FEB-09 1SDF 1 VERSN REVDAT 1 28-JAN-98 1SDF 0 JRNL AUTH M.P.CRUMP,J.H.GONG,P.LOETSCHER,K.RAJARATHNAM, JRNL AUTH 2 A.AMARA,F.ARENZANA-SEISDEDOS,J.L.VIRELIZIER, JRNL AUTH 3 M.BAGGIOLINI,B.D.SYKES,I.CLARK-LEWIS JRNL TITL SOLUTION STRUCTURE AND BASIS FOR FUNCTIONAL JRNL TITL 2 ACTIVITY OF STROMAL CELL-DERIVED FACTOR-1; JRNL TITL 3 DISSOCIATION OF CXCR4 ACTIVATION FROM BINDING AND JRNL TITL 4 INHIBITION OF HIV-1. JRNL REF EMBO J. V. 16 6996 1997 JRNL REFN ISSN 0261-4189 JRNL PMID 9384579 JRNL DOI 10.1093/EMBOJ/16.23.6996 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: STRUCTURES WERE REFINED WITH REMARK 3 MULTIPLE ROUNDS OF SIMULATED ANNEALING, WITH THE ADDITION OF REMARK 3 NEW NOES AND CORRECTION OF AMBIGUOUS NOES. DETAILS OF THE REMARK 3 NUMBER OF RESTRAINTS ETC. CAN BE FOUND IN THE JRNL CITATION REMARK 3 ABOVE. REMARK 4 REMARK 4 1SDF 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) : 303 REMARK 210 PH : 4.9 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, NOESY, TOCSY, 13C-HSQC, REMARK 210 13C EDITED HMQC-NOESY, 15N- REMARK 210 HSQC, 3D 15N-EDITED NOESY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : VARIAN INOVA, UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AVERAGE STRUCTURE 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 PRO A 2 -79.39 -78.83 REMARK 500 VAL A 3 -43.14 -178.81 REMARK 500 SER A 4 35.73 -174.39 REMARK 500 SER A 6 -72.90 -174.19 REMARK 500 ARG A 8 -172.66 -59.27 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 8 0.30 SIDE_CHAIN REMARK 500 ARG A 12 0.28 SIDE_CHAIN REMARK 500 ARG A 20 0.19 SIDE_CHAIN REMARK 500 ARG A 41 0.20 SIDE_CHAIN REMARK 500 ARG A 47 0.30 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1SDF A 1 67 UNP P48061 SDF1_HUMAN 22 88 SEQRES 1 A 67 LYS PRO VAL SER LEU SER TYR ARG CYS PRO CYS ARG PHE SEQRES 2 A 67 PHE GLU SER HIS VAL ALA ARG ALA ASN VAL LYS HIS LEU SEQRES 3 A 67 LYS ILE LEU ASN THR PRO ASN CYS ALA LEU GLN ILE VAL SEQRES 4 A 67 ALA ARG LEU LYS ASN ASN ASN ARG GLN VAL CYS ILE ASP SEQRES 5 A 67 PRO LYS LEU LYS TRP ILE GLN GLU TYR LEU GLU LYS ALA SEQRES 6 A 67 LEU ASN HELIX 1 1 ILE A 58 ALA A 65 1 8 SHEET 1 A 3 ARG A 47 ILE A 51 0 SHEET 2 A 3 GLN A 37 LEU A 42 -1 N LEU A 42 O ARG A 47 SHEET 3 A 3 VAL A 23 LEU A 29 -1 N LEU A 29 O GLN A 37 SSBOND *** CYS A 9 CYS A 34 1555 1555 2.02 SSBOND *** CYS A 11 CYS A 50 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 Set 1.1: A 31 THR OG1 : rot 98:sc= 0.285 USER MOD Set 1.2: A 37 GLN : amide:sc= -7.15! C(o=-6.9!,f=-12!) USER MOD Single : A 1 LYS N :NH3+ -140:sc= -2.04! (180deg=-5.21!) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.0408 (180deg=-0.502) USER MOD Single : A 4 SER OG : rot -57:sc= 1.18 USER MOD Single : A 6 SER OG : rot 43:sc= 0.607 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc=0.000281 USER MOD Single : A 17 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.097) USER MOD Single : A 22 ASN : amide:sc= -0.988 K(o=-0.99,f=-12!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.54) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.607 K(o=-0.61,f=-5.1!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0725 X(o=-0.072,f=-0.17) USER MOD Single : A 45 ASN : amide:sc= -2.83! C(o=-2.8!,f=-3.4!) USER MOD Single : A 46 ASN : amide:sc= -1.02 X(o=-1,f=-0.97!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.3!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.3 X(o=-0.3,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 36.105 -13.393 -1.043 1.00 12.39 N ATOM 2 CA LYS A 1 36.574 -14.777 -1.374 1.00 12.02 C ATOM 3 C LYS A 1 37.310 -15.389 -0.172 1.00 11.37 C ATOM 4 O LYS A 1 36.983 -16.496 0.255 1.00 11.26 O ATOM 5 CB LYS A 1 37.513 -14.732 -2.591 1.00 12.29 C ATOM 6 CG LYS A 1 37.081 -15.783 -3.618 1.00 12.64 C ATOM 7 CD LYS A 1 38.172 -15.937 -4.680 1.00 13.16 C ATOM 8 CE LYS A 1 39.391 -16.645 -4.077 1.00 13.86 C ATOM 9 NZ LYS A 1 40.496 -15.662 -3.891 1.00 14.35 N ATOM 0 H1 LYS A 1 35.155 -13.244 -1.440 1.00 12.39 H new ATOM 0 H2 LYS A 1 36.071 -13.276 -0.010 1.00 12.39 H new ATOM 0 H3 LYS A 1 36.763 -12.697 -1.449 1.00 12.39 H new ATOM 0 HA LYS A 1 35.708 -15.395 -1.610 1.00 12.02 H new ATOM 0 HB2 LYS A 1 37.492 -13.740 -3.042 1.00 12.29 H new ATOM 0 HB3 LYS A 1 38.540 -14.918 -2.277 1.00 12.29 H new ATOM 0 HG2 LYS A 1 36.902 -16.738 -3.124 1.00 12.64 H new ATOM 0 HG3 LYS A 1 36.143 -15.486 -4.086 1.00 12.64 H new ATOM 0 HD2 LYS A 1 37.790 -16.509 -5.526 1.00 13.16 H new ATOM 0 HD3 LYS A 1 38.461 -14.958 -5.062 1.00 13.16 H new ATOM 0 HE2 LYS A 1 39.127 -17.096 -3.121 1.00 13.86 H new ATOM 0 HE3 LYS A 1 39.716 -17.454 -4.732 1.00 13.86 H new ATOM 0 HZ1 LYS A 1 41.041 -15.909 -3.040 1.00 14.35 H new ATOM 0 HZ2 LYS A 1 41.122 -15.682 -4.721 1.00 14.35 H new ATOM 0 HZ3 LYS A 1 40.097 -14.708 -3.781 1.00 14.35 H new ATOM 25 N PRO A 2 38.308 -14.687 0.393 1.00 11.13 N ATOM 26 CA PRO A 2 39.067 -15.199 1.551 1.00 10.75 C ATOM 27 C PRO A 2 38.311 -15.033 2.872 1.00 10.11 C ATOM 28 O PRO A 2 37.709 -15.981 3.374 1.00 10.49 O ATOM 29 CB PRO A 2 40.346 -14.366 1.515 1.00 11.11 C ATOM 30 CG PRO A 2 40.019 -13.084 0.765 1.00 11.42 C ATOM 31 CD PRO A 2 38.759 -13.348 -0.064 1.00 11.48 C ATOM 0 HA PRO A 2 39.249 -16.272 1.492 1.00 10.75 H new ATOM 0 HB2 PRO A 2 40.691 -14.145 2.525 1.00 11.11 H new ATOM 0 HB3 PRO A 2 41.148 -14.911 1.016 1.00 11.11 H new ATOM 0 HG2 PRO A 2 39.855 -12.263 1.462 1.00 11.42 H new ATOM 0 HG3 PRO A 2 40.849 -12.794 0.121 1.00 11.42 H new ATOM 0 HD2 PRO A 2 37.998 -12.588 0.112 1.00 11.48 H new ATOM 0 HD3 PRO A 2 38.975 -13.342 -1.132 1.00 11.48 H new ATOM 39 N VAL A 3 38.338 -13.823 3.423 1.00 9.33 N ATOM 40 CA VAL A 3 37.644 -13.549 4.681 1.00 8.89 C ATOM 41 C VAL A 3 37.812 -12.081 5.072 1.00 8.15 C ATOM 42 O VAL A 3 36.865 -11.423 5.504 1.00 8.16 O ATOM 43 CB VAL A 3 38.180 -14.456 5.805 1.00 9.11 C ATOM 44 CG1 VAL A 3 39.669 -14.181 6.038 1.00 9.43 C ATOM 45 CG2 VAL A 3 37.404 -14.193 7.102 1.00 9.44 C ATOM 0 H VAL A 3 38.828 -13.022 3.024 1.00 9.33 H new ATOM 0 HA VAL A 3 36.584 -13.759 4.538 1.00 8.89 H new ATOM 0 HB VAL A 3 38.049 -15.497 5.508 1.00 9.11 H new ATOM 0 HG11 VAL A 3 40.038 -14.827 6.834 1.00 9.43 H new ATOM 0 HG12 VAL A 3 40.224 -14.382 5.121 1.00 9.43 H new ATOM 0 HG13 VAL A 3 39.806 -13.138 6.324 1.00 9.43 H new ATOM 0 HG21 VAL A 3 37.788 -14.838 7.893 1.00 9.44 H new ATOM 0 HG22 VAL A 3 37.525 -13.150 7.393 1.00 9.44 H new ATOM 0 HG23 VAL A 3 36.347 -14.405 6.943 1.00 9.44 H new ATOM 55 N SER A 4 39.030 -11.584 4.916 1.00 7.79 N ATOM 56 CA SER A 4 39.326 -10.194 5.255 1.00 7.36 C ATOM 57 C SER A 4 40.756 -9.833 4.856 1.00 6.57 C ATOM 58 O SER A 4 41.430 -9.061 5.538 1.00 6.80 O ATOM 59 CB SER A 4 39.154 -9.964 6.757 1.00 8.01 C ATOM 60 OG SER A 4 39.480 -8.615 7.066 1.00 8.49 O ATOM 0 H SER A 4 39.825 -12.114 4.560 1.00 7.79 H new ATOM 0 HA SER A 4 38.629 -9.560 4.706 1.00 7.36 H new ATOM 0 HB2 SER A 4 38.128 -10.179 7.054 1.00 8.01 H new ATOM 0 HB3 SER A 4 39.797 -10.643 7.317 1.00 8.01 H new ATOM 0 HG SER A 4 40.396 -8.425 6.774 1.00 8.49 H new ATOM 66 N LEU A 5 41.209 -10.394 3.738 1.00 5.98 N ATOM 67 CA LEU A 5 42.560 -10.119 3.255 1.00 5.56 C ATOM 68 C LEU A 5 42.611 -10.215 1.734 1.00 4.64 C ATOM 69 O LEU A 5 42.837 -11.287 1.171 1.00 4.64 O ATOM 70 CB LEU A 5 43.561 -11.113 3.850 1.00 5.98 C ATOM 71 CG LEU A 5 43.859 -10.739 5.305 1.00 6.84 C ATOM 72 CD1 LEU A 5 44.772 -11.797 5.927 1.00 7.56 C ATOM 73 CD2 LEU A 5 44.557 -9.377 5.351 1.00 7.28 C ATOM 0 H LEU A 5 40.669 -11.034 3.156 1.00 5.98 H new ATOM 0 HA LEU A 5 42.826 -9.109 3.567 1.00 5.56 H new ATOM 0 HB2 LEU A 5 43.157 -12.124 3.800 1.00 5.98 H new ATOM 0 HB3 LEU A 5 44.482 -11.109 3.267 1.00 5.98 H new ATOM 0 HG LEU A 5 42.925 -10.689 5.864 1.00 6.84 H new ATOM 0 HD11 LEU A 5 44.984 -11.531 6.963 1.00 7.56 H new ATOM 0 HD12 LEU A 5 44.278 -12.768 5.896 1.00 7.56 H new ATOM 0 HD13 LEU A 5 45.706 -11.847 5.367 1.00 7.56 H new ATOM 0 HD21 LEU A 5 44.769 -9.111 6.387 1.00 7.28 H new ATOM 0 HD22 LEU A 5 45.491 -9.428 4.791 1.00 7.28 H new ATOM 0 HD23 LEU A 5 43.909 -8.621 4.908 1.00 7.28 H new ATOM 85 N SER A 6 42.399 -9.080 1.075 1.00 4.33 N ATOM 86 CA SER A 6 42.423 -9.041 -0.384 1.00 3.96 C ATOM 87 C SER A 6 42.295 -7.605 -0.878 1.00 3.09 C ATOM 88 O SER A 6 43.258 -7.006 -1.356 1.00 3.33 O ATOM 89 CB SER A 6 41.282 -9.884 -0.962 1.00 4.65 C ATOM 90 OG SER A 6 41.764 -11.190 -1.256 1.00 5.28 O ATOM 0 H SER A 6 42.210 -8.183 1.522 1.00 4.33 H new ATOM 0 HA SER A 6 43.375 -9.452 -0.720 1.00 3.96 H new ATOM 0 HB2 SER A 6 40.459 -9.940 -0.250 1.00 4.65 H new ATOM 0 HB3 SER A 6 40.891 -9.416 -1.866 1.00 4.65 H new ATOM 0 HG SER A 6 42.335 -11.501 -0.523 1.00 5.28 H new ATOM 96 N TYR A 7 41.093 -7.064 -0.752 1.00 2.76 N ATOM 97 CA TYR A 7 40.836 -5.693 -1.182 1.00 2.62 C ATOM 98 C TYR A 7 41.428 -4.699 -0.189 1.00 2.31 C ATOM 99 O TYR A 7 41.829 -3.594 -0.555 1.00 2.79 O ATOM 100 CB TYR A 7 39.336 -5.441 -1.320 1.00 3.47 C ATOM 101 CG TYR A 7 38.641 -5.781 -0.028 1.00 4.30 C ATOM 102 CD1 TYR A 7 38.637 -4.863 1.023 1.00 4.75 C ATOM 103 CD2 TYR A 7 37.997 -7.013 0.112 1.00 5.09 C ATOM 104 CE1 TYR A 7 37.985 -5.175 2.222 1.00 5.81 C ATOM 105 CE2 TYR A 7 37.346 -7.329 1.310 1.00 6.13 C ATOM 106 CZ TYR A 7 37.339 -6.409 2.366 1.00 6.42 C ATOM 107 OH TYR A 7 36.696 -6.719 3.547 1.00 7.59 O ATOM 0 H TYR A 7 40.285 -7.546 -0.359 1.00 2.76 H new ATOM 0 HA TYR A 7 41.310 -5.554 -2.153 1.00 2.62 H new ATOM 0 HB2 TYR A 7 39.155 -4.397 -1.577 1.00 3.47 H new ATOM 0 HB3 TYR A 7 38.930 -6.044 -2.132 1.00 3.47 H new ATOM 0 HD1 TYR A 7 39.137 -3.912 0.911 1.00 4.75 H new ATOM 0 HD2 TYR A 7 38.002 -7.721 -0.704 1.00 5.09 H new ATOM 0 HE1 TYR A 7 37.980 -4.464 3.035 1.00 5.81 H new ATOM 0 HE2 TYR A 7 36.849 -8.282 1.420 1.00 6.13 H new ATOM 0 HH TYR A 7 36.299 -7.613 3.479 1.00 7.59 H new ATOM 117 N ARG A 8 41.482 -5.111 1.073 1.00 2.42 N ATOM 118 CA ARG A 8 42.033 -4.260 2.127 1.00 2.94 C ATOM 119 C ARG A 8 43.486 -3.897 1.818 1.00 2.77 C ATOM 120 O ARG A 8 43.999 -4.195 0.740 1.00 2.70 O ATOM 121 CB ARG A 8 41.978 -4.981 3.476 1.00 3.73 C ATOM 122 CG ARG A 8 40.537 -5.392 3.781 1.00 4.27 C ATOM 123 CD ARG A 8 40.462 -5.970 5.195 1.00 5.08 C ATOM 124 NE ARG A 8 40.959 -5.004 6.172 1.00 5.67 N ATOM 125 CZ ARG A 8 41.666 -5.399 7.228 1.00 6.40 C ATOM 126 NH1 ARG A 8 42.910 -5.764 7.082 1.00 6.76 N ATOM 127 NH2 ARG A 8 41.115 -5.421 8.411 1.00 7.05 N ATOM 0 H ARG A 8 41.154 -6.023 1.392 1.00 2.42 H new ATOM 0 HA ARG A 8 41.434 -3.351 2.173 1.00 2.94 H new ATOM 0 HB2 ARG A 8 42.621 -5.861 3.456 1.00 3.73 H new ATOM 0 HB3 ARG A 8 42.355 -4.329 4.264 1.00 3.73 H new ATOM 0 HG2 ARG A 8 39.875 -4.530 3.693 1.00 4.27 H new ATOM 0 HG3 ARG A 8 40.197 -6.131 3.056 1.00 4.27 H new ATOM 0 HD2 ARG A 8 39.432 -6.237 5.431 1.00 5.08 H new ATOM 0 HD3 ARG A 8 41.049 -6.887 5.251 1.00 5.08 H new ATOM 0 HE ARG A 8 40.761 -4.012 6.043 1.00 5.67 H new ATOM 0 HH11 ARG A 8 43.341 -5.747 6.158 1.00 6.76 H new ATOM 0 HH12 ARG A 8 43.451 -6.067 7.892 1.00 6.76 H new ATOM 0 HH21 ARG A 8 40.143 -5.135 8.526 1.00 7.05 H new ATOM 0 HH22 ARG A 8 41.657 -5.724 9.220 1.00 7.05 H new ATOM 141 N CYS A 9 44.142 -3.250 2.781 1.00 2.75 N ATOM 142 CA CYS A 9 45.539 -2.845 2.613 1.00 2.62 C ATOM 143 C CYS A 9 46.420 -4.062 2.281 1.00 2.56 C ATOM 144 O CYS A 9 46.293 -5.108 2.918 1.00 2.66 O ATOM 145 CB CYS A 9 46.059 -2.212 3.908 1.00 2.62 C ATOM 146 SG CYS A 9 45.663 -0.441 3.967 1.00 2.78 S ATOM 0 H CYS A 9 43.733 -2.996 3.680 1.00 2.75 H new ATOM 0 HA CYS A 9 45.585 -2.126 1.795 1.00 2.62 H new ATOM 0 HB2 CYS A 9 45.617 -2.716 4.767 1.00 2.62 H new ATOM 0 HB3 CYS A 9 47.138 -2.350 3.977 1.00 2.62 H new ATOM 151 N PRO A 10 47.328 -3.952 1.294 1.00 2.43 N ATOM 152 CA PRO A 10 48.219 -5.066 0.919 1.00 2.40 C ATOM 153 C PRO A 10 49.438 -5.151 1.832 1.00 2.36 C ATOM 154 O PRO A 10 49.971 -6.232 2.087 1.00 2.49 O ATOM 155 CB PRO A 10 48.629 -4.710 -0.503 1.00 2.28 C ATOM 156 CG PRO A 10 48.470 -3.204 -0.647 1.00 2.22 C ATOM 157 CD PRO A 10 47.547 -2.731 0.479 1.00 2.34 C ATOM 0 HA PRO A 10 47.735 -6.039 1.004 1.00 2.40 H new ATOM 0 HB2 PRO A 10 49.660 -5.009 -0.694 1.00 2.28 H new ATOM 0 HB3 PRO A 10 48.006 -5.235 -1.227 1.00 2.28 H new ATOM 0 HG2 PRO A 10 49.439 -2.708 -0.583 1.00 2.22 H new ATOM 0 HG3 PRO A 10 48.047 -2.954 -1.620 1.00 2.22 H new ATOM 0 HD2 PRO A 10 48.007 -1.936 1.066 1.00 2.34 H new ATOM 0 HD3 PRO A 10 46.609 -2.337 0.088 1.00 2.34 H new ATOM 165 N CYS A 11 49.864 -3.993 2.330 1.00 2.21 N ATOM 166 CA CYS A 11 51.012 -3.935 3.227 1.00 2.19 C ATOM 167 C CYS A 11 50.580 -4.279 4.646 1.00 2.39 C ATOM 168 O CYS A 11 49.471 -3.958 5.071 1.00 2.49 O ATOM 169 CB CYS A 11 51.636 -2.538 3.222 1.00 2.02 C ATOM 170 SG CYS A 11 52.694 -2.345 1.764 1.00 1.83 S ATOM 0 H CYS A 11 49.435 -3.090 2.129 1.00 2.21 H new ATOM 0 HA CYS A 11 51.751 -4.656 2.878 1.00 2.19 H new ATOM 0 HB2 CYS A 11 50.853 -1.780 3.218 1.00 2.02 H new ATOM 0 HB3 CYS A 11 52.221 -2.387 4.130 1.00 2.02 H new ATOM 175 N ARG A 12 51.474 -4.935 5.369 1.00 2.48 N ATOM 176 CA ARG A 12 51.192 -5.329 6.747 1.00 2.70 C ATOM 177 C ARG A 12 52.332 -4.897 7.658 1.00 2.68 C ATOM 178 O ARG A 12 52.115 -4.328 8.728 1.00 2.79 O ATOM 179 CB ARG A 12 51.020 -6.846 6.851 1.00 2.88 C ATOM 180 CG ARG A 12 49.989 -7.319 5.824 1.00 3.22 C ATOM 181 CD ARG A 12 49.959 -8.848 5.800 1.00 3.53 C ATOM 182 NE ARG A 12 49.475 -9.334 4.511 1.00 3.83 N ATOM 183 CZ ARG A 12 48.682 -10.400 4.436 1.00 4.32 C ATOM 184 NH1 ARG A 12 49.131 -11.574 4.786 1.00 4.86 N ATOM 185 NH2 ARG A 12 47.454 -10.271 4.013 1.00 4.63 N ATOM 0 H ARG A 12 52.397 -5.206 5.030 1.00 2.48 H new ATOM 0 HA ARG A 12 50.267 -4.841 7.055 1.00 2.70 H new ATOM 0 HB2 ARG A 12 51.975 -7.343 6.678 1.00 2.88 H new ATOM 0 HB3 ARG A 12 50.697 -7.117 7.856 1.00 2.88 H new ATOM 0 HG2 ARG A 12 49.003 -6.929 6.076 1.00 3.22 H new ATOM 0 HG3 ARG A 12 50.241 -6.934 4.836 1.00 3.22 H new ATOM 0 HD2 ARG A 12 50.958 -9.239 5.990 1.00 3.53 H new ATOM 0 HD3 ARG A 12 49.315 -9.217 6.598 1.00 3.53 H new ATOM 0 HE ARG A 12 49.749 -8.850 3.656 1.00 3.83 H new ATOM 0 HH11 ARG A 12 50.090 -11.675 5.117 1.00 4.86 H new ATOM 0 HH12 ARG A 12 48.523 -12.391 4.728 1.00 4.86 H new ATOM 0 HH21 ARG A 12 47.102 -9.353 3.740 1.00 4.63 H new ATOM 0 HH22 ARG A 12 46.846 -11.088 3.955 1.00 4.63 H new ATOM 199 N PHE A 13 53.552 -5.172 7.214 1.00 2.56 N ATOM 200 CA PHE A 13 54.736 -4.807 7.986 1.00 2.55 C ATOM 201 C PHE A 13 55.590 -3.828 7.191 1.00 2.28 C ATOM 202 O PHE A 13 55.836 -4.022 6.001 1.00 2.13 O ATOM 203 CB PHE A 13 55.573 -6.044 8.318 1.00 2.67 C ATOM 204 CG PHE A 13 54.697 -7.094 8.959 1.00 3.02 C ATOM 205 CD1 PHE A 13 54.447 -7.051 10.336 1.00 3.56 C ATOM 206 CD2 PHE A 13 54.135 -8.110 8.177 1.00 3.26 C ATOM 207 CE1 PHE A 13 53.634 -8.024 10.930 1.00 3.90 C ATOM 208 CE2 PHE A 13 53.323 -9.083 8.771 1.00 3.59 C ATOM 209 CZ PHE A 13 53.072 -9.040 10.148 1.00 3.73 C ATOM 0 H PHE A 13 53.748 -5.643 6.331 1.00 2.56 H new ATOM 0 HA PHE A 13 54.405 -4.344 8.915 1.00 2.55 H new ATOM 0 HB2 PHE A 13 56.029 -6.441 7.411 1.00 2.67 H new ATOM 0 HB3 PHE A 13 56.386 -5.775 8.992 1.00 2.67 H new ATOM 0 HD1 PHE A 13 54.881 -6.268 10.940 1.00 3.56 H new ATOM 0 HD2 PHE A 13 54.328 -8.143 7.115 1.00 3.26 H new ATOM 0 HE1 PHE A 13 53.440 -7.991 11.992 1.00 3.90 H new ATOM 0 HE2 PHE A 13 52.890 -9.867 8.167 1.00 3.59 H new ATOM 0 HZ PHE A 13 52.445 -9.790 10.607 1.00 3.73 H new ATOM 219 N PHE A 14 56.035 -2.772 7.860 1.00 2.26 N ATOM 220 CA PHE A 14 56.857 -1.764 7.199 1.00 2.02 C ATOM 221 C PHE A 14 58.293 -1.827 7.695 1.00 2.01 C ATOM 222 O PHE A 14 58.550 -1.904 8.897 1.00 2.18 O ATOM 223 CB PHE A 14 56.309 -0.363 7.464 1.00 1.99 C ATOM 224 CG PHE A 14 55.159 -0.091 6.531 1.00 1.92 C ATOM 225 CD1 PHE A 14 54.009 -0.886 6.577 1.00 2.22 C ATOM 226 CD2 PHE A 14 55.248 0.960 5.619 1.00 1.76 C ATOM 227 CE1 PHE A 14 52.946 -0.625 5.704 1.00 2.19 C ATOM 228 CE2 PHE A 14 54.189 1.223 4.746 1.00 1.72 C ATOM 229 CZ PHE A 14 53.036 0.430 4.788 1.00 1.85 C ATOM 0 H PHE A 14 55.845 -2.591 8.846 1.00 2.26 H new ATOM 0 HA PHE A 14 56.832 -1.972 6.129 1.00 2.02 H new ATOM 0 HB2 PHE A 14 55.979 -0.279 8.500 1.00 1.99 H new ATOM 0 HB3 PHE A 14 57.093 0.380 7.318 1.00 1.99 H new ATOM 0 HD1 PHE A 14 53.941 -1.699 7.284 1.00 2.22 H new ATOM 0 HD2 PHE A 14 56.137 1.572 5.587 1.00 1.76 H new ATOM 0 HE1 PHE A 14 52.057 -1.237 5.737 1.00 2.19 H new ATOM 0 HE2 PHE A 14 54.260 2.037 4.040 1.00 1.72 H new ATOM 0 HZ PHE A 14 52.216 0.632 4.114 1.00 1.85 H new ATOM 239 N GLU A 15 59.228 -1.785 6.753 1.00 1.81 N ATOM 240 CA GLU A 15 60.642 -1.828 7.101 1.00 1.81 C ATOM 241 C GLU A 15 61.215 -0.412 7.132 1.00 1.66 C ATOM 242 O GLU A 15 61.960 -0.003 6.240 1.00 1.48 O ATOM 243 CB GLU A 15 61.419 -2.672 6.087 1.00 1.73 C ATOM 244 CG GLU A 15 60.792 -4.065 5.992 1.00 2.27 C ATOM 245 CD GLU A 15 61.385 -4.964 7.071 1.00 2.77 C ATOM 246 OE1 GLU A 15 62.444 -5.523 6.833 1.00 3.38 O ATOM 247 OE2 GLU A 15 60.773 -5.081 8.120 1.00 3.13 O ATOM 0 H GLU A 15 59.035 -1.722 5.753 1.00 1.81 H new ATOM 0 HA GLU A 15 60.741 -2.282 8.087 1.00 1.81 H new ATOM 0 HB2 GLU A 15 61.406 -2.189 5.110 1.00 1.73 H new ATOM 0 HB3 GLU A 15 62.463 -2.752 6.389 1.00 1.73 H new ATOM 0 HG2 GLU A 15 59.711 -3.998 6.113 1.00 2.27 H new ATOM 0 HG3 GLU A 15 60.976 -4.492 5.006 1.00 2.27 H new ATOM 254 N SER A 16 60.850 0.338 8.171 1.00 1.78 N ATOM 255 CA SER A 16 61.328 1.713 8.311 1.00 1.72 C ATOM 256 C SER A 16 62.851 1.747 8.402 1.00 1.69 C ATOM 257 O SER A 16 63.488 2.711 7.984 1.00 1.72 O ATOM 258 CB SER A 16 60.737 2.366 9.561 1.00 1.93 C ATOM 259 OG SER A 16 60.859 1.473 10.660 1.00 2.30 O ATOM 0 H SER A 16 60.233 0.022 8.919 1.00 1.78 H new ATOM 0 HA SER A 16 61.007 2.267 7.429 1.00 1.72 H new ATOM 0 HB2 SER A 16 61.256 3.300 9.777 1.00 1.93 H new ATOM 0 HB3 SER A 16 59.689 2.615 9.394 1.00 1.93 H new ATOM 0 HG SER A 16 60.483 1.889 11.463 1.00 2.30 H new ATOM 265 N HIS A 17 63.431 0.676 8.943 1.00 1.77 N ATOM 266 CA HIS A 17 64.886 0.592 9.070 1.00 1.77 C ATOM 267 C HIS A 17 65.564 0.724 7.702 1.00 1.55 C ATOM 268 O HIS A 17 66.742 1.067 7.611 1.00 1.55 O ATOM 269 CB HIS A 17 65.291 -0.743 9.697 1.00 1.93 C ATOM 270 CG HIS A 17 65.315 -0.608 11.195 1.00 2.38 C ATOM 271 ND1 HIS A 17 64.828 -1.598 12.034 1.00 3.02 N ATOM 272 CD2 HIS A 17 65.763 0.395 12.019 1.00 3.00 C ATOM 273 CE1 HIS A 17 64.993 -1.173 13.301 1.00 3.63 C ATOM 274 NE2 HIS A 17 65.559 0.036 13.348 1.00 3.65 N ATOM 0 H HIS A 17 62.924 -0.136 9.296 1.00 1.77 H new ATOM 0 HA HIS A 17 65.209 1.412 9.711 1.00 1.77 H new ATOM 0 HB2 HIS A 17 64.589 -1.523 9.403 1.00 1.93 H new ATOM 0 HB3 HIS A 17 66.273 -1.045 9.333 1.00 1.93 H new ATOM 0 HD2 HIS A 17 66.206 1.322 11.686 1.00 3.00 H new ATOM 0 HE1 HIS A 17 64.703 -1.740 14.173 1.00 3.63 H new ATOM 0 HE2 HIS A 17 65.792 0.579 14.179 1.00 3.65 H new ATOM 282 N VAL A 18 64.804 0.448 6.637 1.00 1.40 N ATOM 283 CA VAL A 18 65.331 0.537 5.279 1.00 1.21 C ATOM 284 C VAL A 18 65.901 1.929 5.007 1.00 1.14 C ATOM 285 O VAL A 18 65.549 2.910 5.663 1.00 1.20 O ATOM 286 CB VAL A 18 64.213 0.230 4.266 1.00 1.08 C ATOM 287 CG1 VAL A 18 64.733 0.351 2.828 1.00 0.93 C ATOM 288 CG2 VAL A 18 63.711 -1.196 4.491 1.00 1.23 C ATOM 0 H VAL A 18 63.826 0.163 6.693 1.00 1.40 H new ATOM 0 HA VAL A 18 66.133 -0.193 5.173 1.00 1.21 H new ATOM 0 HB VAL A 18 63.405 0.948 4.411 1.00 1.08 H new ATOM 0 HG11 VAL A 18 63.926 0.130 2.129 1.00 0.93 H new ATOM 0 HG12 VAL A 18 65.094 1.365 2.656 1.00 0.93 H new ATOM 0 HG13 VAL A 18 65.549 -0.356 2.675 1.00 0.93 H new ATOM 0 HG21 VAL A 18 62.919 -1.420 3.777 1.00 1.23 H new ATOM 0 HG22 VAL A 18 64.534 -1.897 4.352 1.00 1.23 H new ATOM 0 HG23 VAL A 18 63.322 -1.289 5.505 1.00 1.23 H new ATOM 298 N ALA A 19 66.778 1.984 4.018 1.00 1.08 N ATOM 299 CA ALA A 19 67.409 3.233 3.618 1.00 1.08 C ATOM 300 C ALA A 19 67.644 3.213 2.113 1.00 1.01 C ATOM 301 O ALA A 19 68.012 2.186 1.545 1.00 1.02 O ATOM 302 CB ALA A 19 68.747 3.417 4.335 1.00 1.26 C ATOM 0 H ALA A 19 67.071 1.173 3.474 1.00 1.08 H new ATOM 0 HA ALA A 19 66.753 4.061 3.887 1.00 1.08 H new ATOM 0 HB1 ALA A 19 69.202 4.357 4.021 1.00 1.26 H new ATOM 0 HB2 ALA A 19 68.583 3.435 5.412 1.00 1.26 H new ATOM 0 HB3 ALA A 19 69.412 2.591 4.083 1.00 1.26 H new ATOM 308 N ARG A 20 67.417 4.359 1.472 1.00 1.01 N ATOM 309 CA ARG A 20 67.589 4.485 0.014 1.00 1.05 C ATOM 310 C ARG A 20 68.866 3.794 -0.481 1.00 1.18 C ATOM 311 O ARG A 20 68.929 3.323 -1.617 1.00 1.23 O ATOM 312 CB ARG A 20 67.637 5.957 -0.384 1.00 1.17 C ATOM 313 CG ARG A 20 67.191 6.108 -1.840 1.00 1.23 C ATOM 314 CD ARG A 20 67.373 7.561 -2.284 1.00 1.57 C ATOM 315 NE ARG A 20 67.723 7.626 -3.700 1.00 2.18 N ATOM 316 CZ ARG A 20 67.748 8.787 -4.348 1.00 2.88 C ATOM 317 NH1 ARG A 20 68.205 9.856 -3.754 1.00 3.53 N ATOM 318 NH2 ARG A 20 67.315 8.858 -5.577 1.00 3.42 N ATOM 0 H ARG A 20 67.114 5.216 1.934 1.00 1.01 H new ATOM 0 HA ARG A 20 66.734 3.994 -0.451 1.00 1.05 H new ATOM 0 HB2 ARG A 20 66.989 6.542 0.268 1.00 1.17 H new ATOM 0 HB3 ARG A 20 68.648 6.345 -0.260 1.00 1.17 H new ATOM 0 HG2 ARG A 20 67.774 5.446 -2.480 1.00 1.23 H new ATOM 0 HG3 ARG A 20 66.147 5.813 -1.944 1.00 1.23 H new ATOM 0 HD2 ARG A 20 66.454 8.119 -2.105 1.00 1.57 H new ATOM 0 HD3 ARG A 20 68.154 8.034 -1.689 1.00 1.57 H new ATOM 0 HE ARG A 20 67.952 6.767 -4.200 1.00 2.18 H new ATOM 0 HH11 ARG A 20 68.543 9.801 -2.793 1.00 3.53 H new ATOM 0 HH12 ARG A 20 68.224 10.747 -4.251 1.00 3.53 H new ATOM 0 HH21 ARG A 20 66.957 8.023 -6.041 1.00 3.42 H new ATOM 0 HH22 ARG A 20 67.334 9.749 -6.074 1.00 3.42 H new ATOM 332 N ALA A 21 69.875 3.737 0.383 1.00 1.27 N ATOM 333 CA ALA A 21 71.139 3.099 0.022 1.00 1.41 C ATOM 334 C ALA A 21 70.927 1.626 -0.325 1.00 1.36 C ATOM 335 O ALA A 21 71.216 1.189 -1.439 1.00 1.45 O ATOM 336 CB ALA A 21 72.136 3.198 1.178 1.00 1.52 C ATOM 0 H ALA A 21 69.845 4.120 1.328 1.00 1.27 H new ATOM 0 HA ALA A 21 71.535 3.619 -0.850 1.00 1.41 H new ATOM 0 HB1 ALA A 21 73.072 2.718 0.893 1.00 1.52 H new ATOM 0 HB2 ALA A 21 72.322 4.247 1.410 1.00 1.52 H new ATOM 0 HB3 ALA A 21 71.725 2.700 2.056 1.00 1.52 H new ATOM 342 N ASN A 22 70.429 0.866 0.646 1.00 1.29 N ATOM 343 CA ASN A 22 70.192 -0.561 0.442 1.00 1.29 C ATOM 344 C ASN A 22 68.907 -0.823 -0.352 1.00 1.19 C ATOM 345 O ASN A 22 68.605 -1.969 -0.683 1.00 1.27 O ATOM 346 CB ASN A 22 70.105 -1.279 1.789 1.00 1.31 C ATOM 347 CG ASN A 22 69.008 -0.655 2.642 1.00 1.21 C ATOM 348 OD1 ASN A 22 69.096 0.512 3.024 1.00 1.38 O ATOM 349 ND2 ASN A 22 67.969 -1.373 2.972 1.00 1.30 N ATOM 0 H ASN A 22 70.183 1.210 1.574 1.00 1.29 H new ATOM 0 HA ASN A 22 71.033 -0.947 -0.135 1.00 1.29 H new ATOM 0 HB2 ASN A 22 69.898 -2.338 1.633 1.00 1.31 H new ATOM 0 HB3 ASN A 22 71.062 -1.214 2.308 1.00 1.31 H new ATOM 0 HD21 ASN A 22 67.230 -0.967 3.546 1.00 1.30 H new ATOM 0 HD22 ASN A 22 67.896 -2.340 2.656 1.00 1.30 H new ATOM 356 N VAL A 23 68.157 0.234 -0.674 1.00 1.07 N ATOM 357 CA VAL A 23 66.931 0.058 -1.448 1.00 1.00 C ATOM 358 C VAL A 23 67.288 -0.090 -2.924 1.00 1.15 C ATOM 359 O VAL A 23 68.112 0.656 -3.454 1.00 1.28 O ATOM 360 CB VAL A 23 65.989 1.253 -1.263 1.00 0.87 C ATOM 361 CG1 VAL A 23 64.663 0.983 -1.982 1.00 0.82 C ATOM 362 CG2 VAL A 23 65.721 1.473 0.234 1.00 0.80 C ATOM 0 H VAL A 23 68.372 1.198 -0.417 1.00 1.07 H new ATOM 0 HA VAL A 23 66.419 -0.837 -1.095 1.00 1.00 H new ATOM 0 HB VAL A 23 66.455 2.144 -1.684 1.00 0.87 H new ATOM 0 HG11 VAL A 23 63.996 1.835 -1.848 1.00 0.82 H new ATOM 0 HG12 VAL A 23 64.850 0.832 -3.045 1.00 0.82 H new ATOM 0 HG13 VAL A 23 64.198 0.090 -1.565 1.00 0.82 H new ATOM 0 HG21 VAL A 23 65.051 2.323 0.363 1.00 0.80 H new ATOM 0 HG22 VAL A 23 65.260 0.580 0.656 1.00 0.80 H new ATOM 0 HG23 VAL A 23 66.662 1.672 0.747 1.00 0.80 H new ATOM 372 N LYS A 24 66.678 -1.072 -3.574 1.00 1.20 N ATOM 373 CA LYS A 24 66.958 -1.323 -4.986 1.00 1.40 C ATOM 374 C LYS A 24 66.025 -0.520 -5.882 1.00 1.41 C ATOM 375 O LYS A 24 66.470 0.199 -6.776 1.00 1.55 O ATOM 376 CB LYS A 24 66.796 -2.809 -5.308 1.00 1.52 C ATOM 377 CG LYS A 24 67.680 -3.170 -6.504 1.00 1.86 C ATOM 378 CD LYS A 24 67.277 -4.543 -7.045 1.00 2.34 C ATOM 379 CE LYS A 24 67.968 -4.785 -8.388 1.00 2.58 C ATOM 380 NZ LYS A 24 67.817 -6.216 -8.774 1.00 3.28 N ATOM 0 H LYS A 24 65.994 -1.702 -3.155 1.00 1.20 H new ATOM 0 HA LYS A 24 67.986 -1.015 -5.175 1.00 1.40 H new ATOM 0 HB2 LYS A 24 67.072 -3.412 -4.443 1.00 1.52 H new ATOM 0 HB3 LYS A 24 65.753 -3.032 -5.532 1.00 1.52 H new ATOM 0 HG2 LYS A 24 67.578 -2.416 -7.285 1.00 1.86 H new ATOM 0 HG3 LYS A 24 68.728 -3.179 -6.205 1.00 1.86 H new ATOM 0 HD2 LYS A 24 67.556 -5.322 -6.335 1.00 2.34 H new ATOM 0 HD3 LYS A 24 66.195 -4.595 -7.166 1.00 2.34 H new ATOM 0 HE2 LYS A 24 67.533 -4.143 -9.154 1.00 2.58 H new ATOM 0 HE3 LYS A 24 69.024 -4.526 -8.317 1.00 2.58 H new ATOM 0 HZ1 LYS A 24 68.287 -6.381 -9.687 1.00 3.28 H new ATOM 0 HZ2 LYS A 24 68.252 -6.819 -8.047 1.00 3.28 H new ATOM 0 HZ3 LYS A 24 66.807 -6.448 -8.858 1.00 3.28 H new ATOM 394 N HIS A 25 64.726 -0.655 -5.644 1.00 1.30 N ATOM 395 CA HIS A 25 63.745 0.063 -6.453 1.00 1.34 C ATOM 396 C HIS A 25 62.517 0.415 -5.624 1.00 1.16 C ATOM 397 O HIS A 25 62.333 -0.086 -4.515 1.00 1.05 O ATOM 398 CB HIS A 25 63.310 -0.790 -7.646 1.00 1.57 C ATOM 399 CG HIS A 25 62.925 0.106 -8.791 1.00 2.09 C ATOM 400 ND1 HIS A 25 63.796 1.045 -9.320 1.00 2.56 N ATOM 401 CD2 HIS A 25 61.766 0.217 -9.519 1.00 2.96 C ATOM 402 CE1 HIS A 25 63.154 1.674 -10.322 1.00 3.33 C ATOM 403 NE2 HIS A 25 61.913 1.208 -10.485 1.00 3.60 N ATOM 0 H HIS A 25 64.331 -1.244 -4.911 1.00 1.30 H new ATOM 0 HA HIS A 25 64.214 0.980 -6.810 1.00 1.34 H new ATOM 0 HB2 HIS A 25 64.121 -1.454 -7.947 1.00 1.57 H new ATOM 0 HB3 HIS A 25 62.467 -1.422 -7.366 1.00 1.57 H new ATOM 0 HD2 HIS A 25 60.876 -0.375 -9.365 1.00 2.96 H new ATOM 0 HE1 HIS A 25 63.589 2.460 -10.921 1.00 3.33 H new ATOM 0 HE2 HIS A 25 61.222 1.513 -11.170 1.00 3.60 H new ATOM 411 N LEU A 26 61.674 1.282 -6.179 1.00 1.19 N ATOM 412 CA LEU A 26 60.460 1.694 -5.484 1.00 1.04 C ATOM 413 C LEU A 26 59.229 1.397 -6.325 1.00 1.18 C ATOM 414 O LEU A 26 59.244 1.514 -7.551 1.00 1.37 O ATOM 415 CB LEU A 26 60.476 3.192 -5.184 1.00 0.96 C ATOM 416 CG LEU A 26 61.247 3.477 -3.889 1.00 0.77 C ATOM 417 CD1 LEU A 26 61.265 4.988 -3.639 1.00 0.78 C ATOM 418 CD2 LEU A 26 60.566 2.776 -2.703 1.00 0.61 C ATOM 0 H LEU A 26 61.807 1.708 -7.096 1.00 1.19 H new ATOM 0 HA LEU A 26 60.423 1.131 -4.551 1.00 1.04 H new ATOM 0 HB2 LEU A 26 60.937 3.729 -6.013 1.00 0.96 H new ATOM 0 HB3 LEU A 26 59.454 3.561 -5.094 1.00 0.96 H new ATOM 0 HG LEU A 26 62.265 3.101 -3.988 1.00 0.77 H new ATOM 0 HD11 LEU A 26 61.812 5.198 -2.720 1.00 0.78 H new ATOM 0 HD12 LEU A 26 61.754 5.489 -4.474 1.00 0.78 H new ATOM 0 HD13 LEU A 26 60.242 5.353 -3.545 1.00 0.78 H new ATOM 0 HD21 LEU A 26 61.122 2.985 -1.789 1.00 0.61 H new ATOM 0 HD22 LEU A 26 59.545 3.145 -2.600 1.00 0.61 H new ATOM 0 HD23 LEU A 26 60.547 1.700 -2.878 1.00 0.61 H new ATOM 430 N LYS A 27 58.158 1.030 -5.640 1.00 1.13 N ATOM 431 CA LYS A 27 56.894 0.732 -6.308 1.00 1.28 C ATOM 432 C LYS A 27 55.728 1.123 -5.406 1.00 1.22 C ATOM 433 O LYS A 27 55.878 1.217 -4.189 1.00 1.08 O ATOM 434 CB LYS A 27 56.797 -0.757 -6.647 1.00 1.46 C ATOM 435 CG LYS A 27 57.342 -0.997 -8.056 1.00 1.67 C ATOM 436 CD LYS A 27 57.399 -2.500 -8.334 1.00 2.13 C ATOM 437 CE LYS A 27 57.267 -2.747 -9.838 1.00 2.43 C ATOM 438 NZ LYS A 27 57.443 -4.200 -10.121 1.00 3.03 N ATOM 0 H LYS A 27 58.135 0.930 -4.625 1.00 1.13 H new ATOM 0 HA LYS A 27 56.852 1.306 -7.234 1.00 1.28 H new ATOM 0 HB2 LYS A 27 57.362 -1.343 -5.922 1.00 1.46 H new ATOM 0 HB3 LYS A 27 55.760 -1.088 -6.586 1.00 1.46 H new ATOM 0 HG2 LYS A 27 56.706 -0.505 -8.792 1.00 1.67 H new ATOM 0 HG3 LYS A 27 58.336 -0.561 -8.151 1.00 1.67 H new ATOM 0 HD2 LYS A 27 58.339 -2.913 -7.968 1.00 2.13 H new ATOM 0 HD3 LYS A 27 56.598 -3.010 -7.799 1.00 2.13 H new ATOM 0 HE2 LYS A 27 56.290 -2.413 -10.188 1.00 2.43 H new ATOM 0 HE3 LYS A 27 58.014 -2.167 -10.379 1.00 2.43 H new ATOM 0 HZ1 LYS A 27 57.353 -4.368 -11.143 1.00 3.03 H new ATOM 0 HZ2 LYS A 27 58.385 -4.504 -9.801 1.00 3.03 H new ATOM 0 HZ3 LYS A 27 56.714 -4.743 -9.616 1.00 3.03 H new ATOM 452 N ILE A 28 54.567 1.361 -6.010 1.00 1.36 N ATOM 453 CA ILE A 28 53.390 1.749 -5.243 1.00 1.36 C ATOM 454 C ILE A 28 52.173 0.938 -5.680 1.00 1.60 C ATOM 455 O ILE A 28 52.092 0.473 -6.818 1.00 1.76 O ATOM 456 CB ILE A 28 53.098 3.238 -5.439 1.00 1.30 C ATOM 457 CG1 ILE A 28 54.352 4.053 -5.112 1.00 1.13 C ATOM 458 CG2 ILE A 28 51.961 3.662 -4.510 1.00 1.33 C ATOM 459 CD1 ILE A 28 54.111 5.524 -5.457 1.00 1.42 C ATOM 0 H ILE A 28 54.418 1.293 -7.017 1.00 1.36 H new ATOM 0 HA ILE A 28 53.592 1.552 -4.190 1.00 1.36 H new ATOM 0 HB ILE A 28 52.808 3.416 -6.474 1.00 1.30 H new ATOM 0 HG12 ILE A 28 54.598 3.952 -4.055 1.00 1.13 H new ATOM 0 HG13 ILE A 28 55.203 3.671 -5.675 1.00 1.13 H new ATOM 0 HG21 ILE A 28 51.753 4.723 -4.650 1.00 1.33 H new ATOM 0 HG22 ILE A 28 51.067 3.083 -4.742 1.00 1.33 H new ATOM 0 HG23 ILE A 28 52.251 3.483 -3.475 1.00 1.33 H new ATOM 0 HD11 ILE A 28 55.004 6.103 -5.224 1.00 1.42 H new ATOM 0 HD12 ILE A 28 53.886 5.616 -6.519 1.00 1.42 H new ATOM 0 HD13 ILE A 28 53.271 5.902 -4.874 1.00 1.42 H new ATOM 471 N LEU A 29 51.224 0.782 -4.761 1.00 1.65 N ATOM 472 CA LEU A 29 50.005 0.034 -5.054 1.00 1.89 C ATOM 473 C LEU A 29 48.782 0.917 -4.835 1.00 1.96 C ATOM 474 O LEU A 29 48.473 1.306 -3.708 1.00 1.93 O ATOM 475 CB LEU A 29 49.899 -1.198 -4.153 1.00 2.01 C ATOM 476 CG LEU A 29 51.066 -2.144 -4.441 1.00 2.10 C ATOM 477 CD1 LEU A 29 51.050 -3.296 -3.436 1.00 2.71 C ATOM 478 CD2 LEU A 29 50.929 -2.703 -5.859 1.00 2.37 C ATOM 0 H LEU A 29 51.274 1.160 -3.815 1.00 1.65 H new ATOM 0 HA LEU A 29 50.046 -0.286 -6.095 1.00 1.89 H new ATOM 0 HB2 LEU A 29 49.911 -0.897 -3.105 1.00 2.01 H new ATOM 0 HB3 LEU A 29 48.952 -1.709 -4.327 1.00 2.01 H new ATOM 0 HG LEU A 29 52.006 -1.599 -4.353 1.00 2.10 H new ATOM 0 HD11 LEU A 29 51.882 -3.970 -3.642 1.00 2.71 H new ATOM 0 HD12 LEU A 29 51.146 -2.899 -2.426 1.00 2.71 H new ATOM 0 HD13 LEU A 29 50.111 -3.842 -3.523 1.00 2.71 H new ATOM 0 HD21 LEU A 29 51.760 -3.377 -6.066 1.00 2.37 H new ATOM 0 HD22 LEU A 29 49.989 -3.248 -5.946 1.00 2.37 H new ATOM 0 HD23 LEU A 29 50.940 -1.882 -6.576 1.00 2.37 H new ATOM 490 N ASN A 30 48.092 1.233 -5.926 1.00 2.09 N ATOM 491 CA ASN A 30 46.903 2.077 -5.847 1.00 2.19 C ATOM 492 C ASN A 30 45.685 1.254 -5.440 1.00 2.41 C ATOM 493 O ASN A 30 45.141 0.487 -6.235 1.00 2.65 O ATOM 494 CB ASN A 30 46.626 2.741 -7.198 1.00 2.29 C ATOM 495 CG ASN A 30 45.601 3.855 -7.016 1.00 2.33 C ATOM 496 OD1 ASN A 30 44.737 3.776 -6.143 1.00 2.43 O ATOM 497 ND2 ASN A 30 45.645 4.899 -7.798 1.00 2.62 N ATOM 0 H ASN A 30 48.332 0.921 -6.867 1.00 2.09 H new ATOM 0 HA ASN A 30 47.088 2.844 -5.095 1.00 2.19 H new ATOM 0 HB2 ASN A 30 47.549 3.146 -7.612 1.00 2.29 H new ATOM 0 HB3 ASN A 30 46.254 2.003 -7.909 1.00 2.29 H new ATOM 0 HD21 ASN A 30 44.963 5.649 -7.686 1.00 2.62 H new ATOM 0 HD22 ASN A 30 46.361 4.964 -8.521 1.00 2.62 H new ATOM 504 N THR A 31 45.262 1.424 -4.190 1.00 2.42 N ATOM 505 CA THR A 31 44.105 0.697 -3.678 1.00 2.65 C ATOM 506 C THR A 31 43.005 1.683 -3.266 1.00 2.76 C ATOM 507 O THR A 31 43.303 2.766 -2.761 1.00 2.63 O ATOM 508 CB THR A 31 44.506 -0.143 -2.464 1.00 2.66 C ATOM 509 OG1 THR A 31 45.866 -0.532 -2.589 1.00 2.48 O ATOM 510 CG2 THR A 31 43.622 -1.388 -2.383 1.00 2.92 C ATOM 0 H THR A 31 45.700 2.054 -3.518 1.00 2.42 H new ATOM 0 HA THR A 31 43.731 0.042 -4.465 1.00 2.65 H new ATOM 0 HB THR A 31 44.377 0.447 -1.557 1.00 2.66 H new ATOM 0 HG1 THR A 31 46.430 0.081 -2.073 1.00 2.48 H new ATOM 0 HG21 THR A 31 43.911 -1.984 -1.517 1.00 2.92 H new ATOM 0 HG22 THR A 31 42.579 -1.088 -2.285 1.00 2.92 H new ATOM 0 HG23 THR A 31 43.745 -1.981 -3.289 1.00 2.92 H new ATOM 518 N PRO A 32 41.723 1.334 -3.470 1.00 3.01 N ATOM 519 CA PRO A 32 40.600 2.221 -3.106 1.00 3.14 C ATOM 520 C PRO A 32 40.225 2.112 -1.632 1.00 3.22 C ATOM 521 O PRO A 32 40.112 3.116 -0.928 1.00 3.20 O ATOM 522 CB PRO A 32 39.471 1.713 -3.992 1.00 3.38 C ATOM 523 CG PRO A 32 39.792 0.267 -4.341 1.00 3.43 C ATOM 524 CD PRO A 32 41.284 0.050 -4.071 1.00 3.20 C ATOM 0 HA PRO A 32 40.838 3.275 -3.251 1.00 3.14 H new ATOM 0 HB2 PRO A 32 38.514 1.781 -3.474 1.00 3.38 H new ATOM 0 HB3 PRO A 32 39.388 2.318 -4.895 1.00 3.38 H new ATOM 0 HG2 PRO A 32 39.190 -0.415 -3.741 1.00 3.43 H new ATOM 0 HG3 PRO A 32 39.558 0.063 -5.386 1.00 3.43 H new ATOM 0 HD2 PRO A 32 41.451 -0.787 -3.393 1.00 3.20 H new ATOM 0 HD3 PRO A 32 41.829 -0.170 -4.989 1.00 3.20 H new ATOM 532 N ASN A 33 40.039 0.880 -1.175 1.00 3.33 N ATOM 533 CA ASN A 33 39.683 0.637 0.218 1.00 3.45 C ATOM 534 C ASN A 33 40.760 1.184 1.157 1.00 3.27 C ATOM 535 O ASN A 33 40.487 1.509 2.313 1.00 3.37 O ATOM 536 CB ASN A 33 39.516 -0.861 0.473 1.00 3.60 C ATOM 537 CG ASN A 33 38.168 -1.323 -0.069 1.00 3.62 C ATOM 538 OD1 ASN A 33 37.962 -1.370 -1.282 1.00 3.76 O ATOM 539 ND2 ASN A 33 37.227 -1.669 0.766 1.00 3.92 N ATOM 0 H ASN A 33 40.128 0.038 -1.744 1.00 3.33 H new ATOM 0 HA ASN A 33 38.741 1.149 0.414 1.00 3.45 H new ATOM 0 HB2 ASN A 33 40.322 -1.415 -0.008 1.00 3.60 H new ATOM 0 HB3 ASN A 33 39.581 -1.068 1.541 1.00 3.60 H new ATOM 0 HD21 ASN A 33 36.321 -1.978 0.414 1.00 3.92 H new ATOM 0 HD22 ASN A 33 37.397 -1.630 1.771 1.00 3.92 H new ATOM 546 N CYS A 34 41.988 1.280 0.648 1.00 3.03 N ATOM 547 CA CYS A 34 43.101 1.786 1.447 1.00 2.87 C ATOM 548 C CYS A 34 43.748 2.986 0.762 1.00 2.66 C ATOM 549 O CYS A 34 43.302 3.435 -0.294 1.00 2.66 O ATOM 550 CB CYS A 34 44.165 0.701 1.628 1.00 2.82 C ATOM 551 SG CYS A 34 43.833 -0.255 3.126 1.00 3.23 S ATOM 0 H CYS A 34 42.235 1.016 -0.306 1.00 3.03 H new ATOM 0 HA CYS A 34 42.706 2.084 2.418 1.00 2.87 H new ATOM 0 HB2 CYS A 34 44.173 0.041 0.761 1.00 2.82 H new ATOM 0 HB3 CYS A 34 45.153 1.157 1.690 1.00 2.82 H new ATOM 556 N ALA A 35 44.816 3.489 1.375 1.00 2.52 N ATOM 557 CA ALA A 35 45.539 4.627 0.820 1.00 2.35 C ATOM 558 C ALA A 35 46.670 4.131 -0.080 1.00 2.17 C ATOM 559 O ALA A 35 46.716 2.957 -0.446 1.00 2.50 O ATOM 560 CB ALA A 35 46.122 5.489 1.943 1.00 2.36 C ATOM 0 H ALA A 35 45.197 3.129 2.250 1.00 2.52 H new ATOM 0 HA ALA A 35 44.844 5.230 0.236 1.00 2.35 H new ATOM 0 HB1 ALA A 35 46.659 6.334 1.512 1.00 2.36 H new ATOM 0 HB2 ALA A 35 45.314 5.857 2.576 1.00 2.36 H new ATOM 0 HB3 ALA A 35 46.809 4.891 2.542 1.00 2.36 H new ATOM 566 N LEU A 36 47.582 5.033 -0.434 1.00 1.87 N ATOM 567 CA LEU A 36 48.705 4.663 -1.293 1.00 1.68 C ATOM 568 C LEU A 36 49.806 3.991 -0.477 1.00 1.59 C ATOM 569 O LEU A 36 50.612 4.656 0.174 1.00 1.54 O ATOM 570 CB LEU A 36 49.280 5.901 -1.984 1.00 1.55 C ATOM 571 CG LEU A 36 48.556 6.124 -3.312 1.00 1.68 C ATOM 572 CD1 LEU A 36 48.557 7.616 -3.651 1.00 2.21 C ATOM 573 CD2 LEU A 36 49.275 5.351 -4.420 1.00 2.24 C ATOM 0 H LEU A 36 47.568 6.011 -0.145 1.00 1.87 H new ATOM 0 HA LEU A 36 48.336 3.965 -2.045 1.00 1.68 H new ATOM 0 HB2 LEU A 36 49.165 6.775 -1.343 1.00 1.55 H new ATOM 0 HB3 LEU A 36 50.348 5.771 -2.157 1.00 1.55 H new ATOM 0 HG LEU A 36 47.528 5.771 -3.228 1.00 1.68 H new ATOM 0 HD11 LEU A 36 48.041 7.774 -4.598 1.00 2.21 H new ATOM 0 HD12 LEU A 36 48.046 8.169 -2.862 1.00 2.21 H new ATOM 0 HD13 LEU A 36 49.585 7.969 -3.735 1.00 2.21 H new ATOM 0 HD21 LEU A 36 48.760 5.509 -5.367 1.00 2.24 H new ATOM 0 HD22 LEU A 36 50.303 5.705 -4.502 1.00 2.24 H new ATOM 0 HD23 LEU A 36 49.275 4.288 -4.180 1.00 2.24 H new ATOM 585 N GLN A 37 49.835 2.662 -0.530 1.00 1.65 N ATOM 586 CA GLN A 37 50.847 1.899 0.197 1.00 1.61 C ATOM 587 C GLN A 37 52.112 1.789 -0.645 1.00 1.40 C ATOM 588 O GLN A 37 52.164 1.023 -1.608 1.00 1.44 O ATOM 589 CB GLN A 37 50.345 0.484 0.512 1.00 1.84 C ATOM 590 CG GLN A 37 48.991 0.556 1.219 1.00 2.05 C ATOM 591 CD GLN A 37 47.870 0.468 0.188 1.00 2.42 C ATOM 592 OE1 GLN A 37 48.044 0.857 -0.967 1.00 2.86 O ATOM 593 NE2 GLN A 37 46.720 -0.032 0.539 1.00 2.82 N ATOM 0 H GLN A 37 49.176 2.095 -1.063 1.00 1.65 H new ATOM 0 HA GLN A 37 51.056 2.421 1.131 1.00 1.61 H new ATOM 0 HB2 GLN A 37 50.254 -0.092 -0.409 1.00 1.84 H new ATOM 0 HB3 GLN A 37 51.067 -0.035 1.142 1.00 1.84 H new ATOM 0 HG2 GLN A 37 48.901 -0.258 1.939 1.00 2.05 H new ATOM 0 HG3 GLN A 37 48.911 1.487 1.779 1.00 2.05 H new ATOM 0 HE21 GLN A 37 46.575 -0.355 1.496 1.00 2.82 H new ATOM 0 HE22 GLN A 37 45.964 -0.101 -0.143 1.00 2.82 H new ATOM 602 N ILE A 38 53.132 2.561 -0.281 1.00 1.21 N ATOM 603 CA ILE A 38 54.382 2.528 -1.030 1.00 1.02 C ATOM 604 C ILE A 38 55.152 1.251 -0.726 1.00 1.05 C ATOM 605 O ILE A 38 55.553 0.993 0.413 1.00 1.08 O ATOM 606 CB ILE A 38 55.269 3.729 -0.701 1.00 0.84 C ATOM 607 CG1 ILE A 38 54.459 5.019 -0.848 1.00 0.87 C ATOM 608 CG2 ILE A 38 56.455 3.757 -1.673 1.00 0.70 C ATOM 609 CD1 ILE A 38 55.204 6.170 -0.168 1.00 0.83 C ATOM 0 H ILE A 38 53.119 3.204 0.511 1.00 1.21 H new ATOM 0 HA ILE A 38 54.122 2.563 -2.088 1.00 1.02 H new ATOM 0 HB ILE A 38 55.633 3.647 0.323 1.00 0.84 H new ATOM 0 HG12 ILE A 38 54.304 5.245 -1.903 1.00 0.87 H new ATOM 0 HG13 ILE A 38 53.473 4.895 -0.400 1.00 0.87 H new ATOM 0 HG21 ILE A 38 57.092 4.611 -1.445 1.00 0.70 H new ATOM 0 HG22 ILE A 38 57.031 2.837 -1.571 1.00 0.70 H new ATOM 0 HG23 ILE A 38 56.086 3.843 -2.695 1.00 0.70 H new ATOM 0 HD11 ILE A 38 54.627 7.089 -0.273 1.00 0.83 H new ATOM 0 HD12 ILE A 38 55.336 5.943 0.890 1.00 0.83 H new ATOM 0 HD13 ILE A 38 56.180 6.299 -0.636 1.00 0.83 H new ATOM 621 N VAL A 39 55.376 0.471 -1.771 1.00 1.09 N ATOM 622 CA VAL A 39 56.121 -0.771 -1.635 1.00 1.16 C ATOM 623 C VAL A 39 57.550 -0.539 -2.096 1.00 1.01 C ATOM 624 O VAL A 39 57.881 0.535 -2.601 1.00 0.89 O ATOM 625 CB VAL A 39 55.484 -1.893 -2.464 1.00 1.35 C ATOM 626 CG1 VAL A 39 54.079 -2.183 -1.935 1.00 1.52 C ATOM 627 CG2 VAL A 39 55.395 -1.466 -3.930 1.00 1.35 C ATOM 0 H VAL A 39 55.055 0.674 -2.718 1.00 1.09 H new ATOM 0 HA VAL A 39 56.106 -1.078 -0.589 1.00 1.16 H new ATOM 0 HB VAL A 39 56.098 -2.790 -2.385 1.00 1.35 H new ATOM 0 HG11 VAL A 39 53.626 -2.980 -2.524 1.00 1.52 H new ATOM 0 HG12 VAL A 39 54.140 -2.492 -0.892 1.00 1.52 H new ATOM 0 HG13 VAL A 39 53.468 -1.283 -2.012 1.00 1.52 H new ATOM 0 HG21 VAL A 39 54.942 -2.266 -4.515 1.00 1.35 H new ATOM 0 HG22 VAL A 39 54.784 -0.567 -4.011 1.00 1.35 H new ATOM 0 HG23 VAL A 39 56.396 -1.260 -4.310 1.00 1.35 H new ATOM 637 N ALA A 40 58.400 -1.536 -1.907 1.00 1.07 N ATOM 638 CA ALA A 40 59.793 -1.391 -2.300 1.00 0.99 C ATOM 639 C ALA A 40 60.477 -2.736 -2.435 1.00 1.14 C ATOM 640 O ALA A 40 59.878 -3.784 -2.213 1.00 1.30 O ATOM 641 CB ALA A 40 60.544 -0.581 -1.253 1.00 0.83 C ATOM 0 H ALA A 40 58.158 -2.436 -1.493 1.00 1.07 H new ATOM 0 HA ALA A 40 59.807 -0.885 -3.265 1.00 0.99 H new ATOM 0 HB1 ALA A 40 61.587 -0.476 -1.553 1.00 0.83 H new ATOM 0 HB2 ALA A 40 60.091 0.406 -1.163 1.00 0.83 H new ATOM 0 HB3 ALA A 40 60.493 -1.092 -0.292 1.00 0.83 H new ATOM 647 N ARG A 41 61.754 -2.676 -2.789 1.00 1.12 N ATOM 648 CA ARG A 41 62.562 -3.880 -2.943 1.00 1.27 C ATOM 649 C ARG A 41 63.986 -3.609 -2.458 1.00 1.22 C ATOM 650 O ARG A 41 64.717 -2.816 -3.054 1.00 1.19 O ATOM 651 CB ARG A 41 62.590 -4.318 -4.408 1.00 1.42 C ATOM 652 CG ARG A 41 63.343 -5.649 -4.545 1.00 1.58 C ATOM 653 CD ARG A 41 62.344 -6.789 -4.761 1.00 1.93 C ATOM 654 NE ARG A 41 62.989 -7.921 -5.420 1.00 2.15 N ATOM 655 CZ ARG A 41 62.582 -8.340 -6.615 1.00 2.50 C ATOM 656 NH1 ARG A 41 61.307 -8.399 -6.887 1.00 3.16 N ATOM 657 NH2 ARG A 41 63.458 -8.693 -7.516 1.00 2.79 N ATOM 0 H ARG A 41 62.253 -1.806 -2.975 1.00 1.12 H new ATOM 0 HA ARG A 41 62.121 -4.679 -2.347 1.00 1.27 H new ATOM 0 HB2 ARG A 41 61.572 -4.426 -4.783 1.00 1.42 H new ATOM 0 HB3 ARG A 41 63.074 -3.553 -5.015 1.00 1.42 H new ATOM 0 HG2 ARG A 41 64.039 -5.599 -5.382 1.00 1.58 H new ATOM 0 HG3 ARG A 41 63.935 -5.837 -3.649 1.00 1.58 H new ATOM 0 HD2 ARG A 41 61.933 -7.106 -3.802 1.00 1.93 H new ATOM 0 HD3 ARG A 41 61.508 -6.437 -5.366 1.00 1.93 H new ATOM 0 HE ARG A 41 63.763 -8.398 -4.957 1.00 2.15 H new ATOM 0 HH11 ARG A 41 60.622 -8.124 -6.183 1.00 3.16 H new ATOM 0 HH12 ARG A 41 60.995 -8.720 -7.804 1.00 3.16 H new ATOM 0 HH21 ARG A 41 64.455 -8.648 -7.304 1.00 2.79 H new ATOM 0 HH22 ARG A 41 63.146 -9.014 -8.432 1.00 2.79 H new ATOM 671 N LEU A 42 64.361 -4.263 -1.356 1.00 1.26 N ATOM 672 CA LEU A 42 65.688 -4.074 -0.777 1.00 1.25 C ATOM 673 C LEU A 42 66.737 -4.887 -1.528 1.00 1.40 C ATOM 674 O LEU A 42 66.427 -5.888 -2.180 1.00 1.53 O ATOM 675 CB LEU A 42 65.705 -4.491 0.695 1.00 1.31 C ATOM 676 CG LEU A 42 64.512 -3.874 1.428 1.00 1.25 C ATOM 677 CD1 LEU A 42 64.476 -4.391 2.864 1.00 1.40 C ATOM 678 CD2 LEU A 42 64.650 -2.351 1.442 1.00 1.08 C ATOM 0 H LEU A 42 63.768 -4.922 -0.852 1.00 1.26 H new ATOM 0 HA LEU A 42 65.926 -3.014 -0.860 1.00 1.25 H new ATOM 0 HB2 LEU A 42 65.668 -5.578 0.774 1.00 1.31 H new ATOM 0 HB3 LEU A 42 66.636 -4.169 1.162 1.00 1.31 H new ATOM 0 HG LEU A 42 63.591 -4.151 0.916 1.00 1.25 H new ATOM 0 HD11 LEU A 42 63.627 -3.952 3.387 1.00 1.40 H new ATOM 0 HD12 LEU A 42 64.377 -5.476 2.858 1.00 1.40 H new ATOM 0 HD13 LEU A 42 65.399 -4.114 3.374 1.00 1.40 H new ATOM 0 HD21 LEU A 42 63.799 -1.913 1.964 1.00 1.08 H new ATOM 0 HD22 LEU A 42 65.572 -2.074 1.954 1.00 1.08 H new ATOM 0 HD23 LEU A 42 64.677 -1.979 0.418 1.00 1.08 H new ATOM 690 N LYS A 43 67.985 -4.434 -1.418 1.00 1.40 N ATOM 691 CA LYS A 43 69.108 -5.096 -2.080 1.00 1.56 C ATOM 692 C LYS A 43 69.781 -6.088 -1.136 1.00 1.67 C ATOM 693 O LYS A 43 69.860 -7.284 -1.418 1.00 1.82 O ATOM 694 CB LYS A 43 70.143 -4.053 -2.534 1.00 1.58 C ATOM 695 CG LYS A 43 70.048 -3.848 -4.047 1.00 1.88 C ATOM 696 CD LYS A 43 70.853 -4.936 -4.761 1.00 2.38 C ATOM 697 CE LYS A 43 71.446 -4.369 -6.052 1.00 2.78 C ATOM 698 NZ LYS A 43 72.775 -4.995 -6.303 1.00 3.15 N ATOM 0 H LYS A 43 68.244 -3.610 -0.876 1.00 1.40 H new ATOM 0 HA LYS A 43 68.722 -5.633 -2.947 1.00 1.56 H new ATOM 0 HB2 LYS A 43 69.970 -3.108 -2.019 1.00 1.58 H new ATOM 0 HB3 LYS A 43 71.146 -4.383 -2.265 1.00 1.58 H new ATOM 0 HG2 LYS A 43 69.006 -3.884 -4.365 1.00 1.88 H new ATOM 0 HG3 LYS A 43 70.429 -2.863 -4.316 1.00 1.88 H new ATOM 0 HD2 LYS A 43 71.649 -5.299 -4.111 1.00 2.38 H new ATOM 0 HD3 LYS A 43 70.212 -5.788 -4.987 1.00 2.38 H new ATOM 0 HE2 LYS A 43 70.776 -4.564 -6.889 1.00 2.78 H new ATOM 0 HE3 LYS A 43 71.551 -3.287 -5.973 1.00 2.78 H new ATOM 0 HZ1 LYS A 43 73.180 -4.611 -7.181 1.00 3.15 H new ATOM 0 HZ2 LYS A 43 73.412 -4.787 -5.508 1.00 3.15 H new ATOM 0 HZ3 LYS A 43 72.662 -6.025 -6.396 1.00 3.15 H new ATOM 712 N ASN A 44 70.274 -5.571 -0.012 1.00 1.64 N ATOM 713 CA ASN A 44 70.957 -6.401 0.986 1.00 1.77 C ATOM 714 C ASN A 44 70.146 -7.652 1.326 1.00 1.88 C ATOM 715 O ASN A 44 70.699 -8.683 1.707 1.00 2.06 O ATOM 716 CB ASN A 44 71.191 -5.602 2.270 1.00 1.78 C ATOM 717 CG ASN A 44 72.409 -6.157 3.002 1.00 2.27 C ATOM 718 OD1 ASN A 44 72.779 -7.317 2.816 1.00 2.91 O ATOM 719 ND2 ASN A 44 73.061 -5.390 3.832 1.00 2.74 N ATOM 0 H ASN A 44 70.215 -4.583 0.233 1.00 1.64 H new ATOM 0 HA ASN A 44 71.911 -6.706 0.555 1.00 1.77 H new ATOM 0 HB2 ASN A 44 71.345 -4.549 2.033 1.00 1.78 H new ATOM 0 HB3 ASN A 44 70.311 -5.659 2.911 1.00 1.78 H new ATOM 0 HD21 ASN A 44 73.877 -5.751 4.327 1.00 2.74 H new ATOM 0 HD22 ASN A 44 72.755 -4.429 3.986 1.00 2.74 H new ATOM 726 N ASN A 45 68.828 -7.547 1.182 1.00 1.84 N ATOM 727 CA ASN A 45 67.947 -8.676 1.476 1.00 2.03 C ATOM 728 C ASN A 45 67.456 -9.319 0.184 1.00 2.05 C ATOM 729 O ASN A 45 67.165 -10.514 0.142 1.00 2.26 O ATOM 730 CB ASN A 45 66.725 -8.224 2.284 1.00 2.10 C ATOM 731 CG ASN A 45 67.152 -7.291 3.415 1.00 2.16 C ATOM 732 OD1 ASN A 45 68.327 -7.238 3.779 1.00 2.75 O ATOM 733 ND2 ASN A 45 66.254 -6.547 3.996 1.00 2.36 N ATOM 0 H ASN A 45 68.350 -6.703 0.867 1.00 1.84 H new ATOM 0 HA ASN A 45 68.523 -9.396 2.058 1.00 2.03 H new ATOM 0 HB2 ASN A 45 66.017 -7.714 1.631 1.00 2.10 H new ATOM 0 HB3 ASN A 45 66.211 -9.093 2.695 1.00 2.10 H new ATOM 0 HD21 ASN A 45 66.524 -5.920 4.753 1.00 2.36 H new ATOM 0 HD22 ASN A 45 65.281 -6.592 3.693 1.00 2.36 H new ATOM 740 N ASN A 46 67.349 -8.507 -0.868 1.00 1.88 N ATOM 741 CA ASN A 46 66.872 -9.002 -2.157 1.00 1.96 C ATOM 742 C ASN A 46 65.429 -9.478 -2.016 1.00 2.02 C ATOM 743 O ASN A 46 65.097 -10.629 -2.307 1.00 2.23 O ATOM 744 CB ASN A 46 67.752 -10.155 -2.661 1.00 2.17 C ATOM 745 CG ASN A 46 68.810 -9.612 -3.616 1.00 2.45 C ATOM 746 OD1 ASN A 46 69.208 -8.452 -3.517 1.00 2.93 O ATOM 747 ND2 ASN A 46 69.294 -10.391 -4.545 1.00 2.92 N ATOM 0 H ASN A 46 67.584 -7.514 -0.853 1.00 1.88 H new ATOM 0 HA ASN A 46 66.924 -8.190 -2.882 1.00 1.96 H new ATOM 0 HB2 ASN A 46 68.230 -10.656 -1.819 1.00 2.17 H new ATOM 0 HB3 ASN A 46 67.138 -10.900 -3.168 1.00 2.17 H new ATOM 0 HD21 ASN A 46 70.002 -10.038 -5.189 1.00 2.92 H new ATOM 0 HD22 ASN A 46 68.964 -11.353 -4.627 1.00 2.92 H new ATOM 754 N ARG A 47 64.573 -8.571 -1.553 1.00 1.86 N ATOM 755 CA ARG A 47 63.161 -8.896 -1.360 1.00 1.94 C ATOM 756 C ARG A 47 62.314 -7.630 -1.391 1.00 1.77 C ATOM 757 O ARG A 47 62.837 -6.518 -1.359 1.00 1.59 O ATOM 758 CB ARG A 47 62.953 -9.604 -0.020 1.00 2.06 C ATOM 759 CG ARG A 47 63.251 -11.096 -0.178 1.00 2.36 C ATOM 760 CD ARG A 47 62.774 -11.847 1.066 1.00 2.72 C ATOM 761 NE ARG A 47 61.368 -12.221 0.935 1.00 2.93 N ATOM 762 CZ ARG A 47 60.718 -12.807 1.936 1.00 3.45 C ATOM 763 NH1 ARG A 47 60.929 -14.067 2.202 1.00 3.95 N ATOM 764 NH2 ARG A 47 59.869 -12.123 2.653 1.00 3.89 N ATOM 0 H ARG A 47 64.828 -7.615 -1.306 1.00 1.86 H new ATOM 0 HA ARG A 47 62.854 -9.557 -2.170 1.00 1.94 H new ATOM 0 HB2 ARG A 47 63.606 -9.170 0.737 1.00 2.06 H new ATOM 0 HB3 ARG A 47 61.928 -9.462 0.323 1.00 2.06 H new ATOM 0 HG2 ARG A 47 62.751 -11.485 -1.065 1.00 2.36 H new ATOM 0 HG3 ARG A 47 64.320 -11.251 -0.321 1.00 2.36 H new ATOM 0 HD2 ARG A 47 63.381 -12.740 1.213 1.00 2.72 H new ATOM 0 HD3 ARG A 47 62.909 -11.222 1.949 1.00 2.72 H new ATOM 0 HE ARG A 47 60.877 -12.030 0.062 1.00 2.93 H new ATOM 0 HH11 ARG A 47 61.593 -14.602 1.642 1.00 3.95 H new ATOM 0 HH12 ARG A 47 60.430 -14.517 2.970 1.00 3.95 H new ATOM 0 HH21 ARG A 47 59.704 -11.138 2.446 1.00 3.89 H new ATOM 0 HH22 ARG A 47 59.371 -12.573 3.421 1.00 3.89 H new ATOM 778 N GLN A 48 60.997 -7.814 -1.459 1.00 1.85 N ATOM 779 CA GLN A 48 60.077 -6.678 -1.504 1.00 1.72 C ATOM 780 C GLN A 48 59.575 -6.325 -0.105 1.00 1.72 C ATOM 781 O GLN A 48 59.243 -7.206 0.688 1.00 1.90 O ATOM 782 CB GLN A 48 58.876 -7.007 -2.396 1.00 1.85 C ATOM 783 CG GLN A 48 58.020 -5.754 -2.595 1.00 1.72 C ATOM 784 CD GLN A 48 56.621 -6.159 -3.045 1.00 1.88 C ATOM 785 OE1 GLN A 48 56.465 -7.023 -3.908 1.00 2.07 O ATOM 786 NE2 GLN A 48 55.583 -5.580 -2.506 1.00 2.09 N ATOM 0 H GLN A 48 60.546 -8.728 -1.484 1.00 1.85 H new ATOM 0 HA GLN A 48 60.619 -5.825 -1.912 1.00 1.72 H new ATOM 0 HB2 GLN A 48 59.219 -7.381 -3.361 1.00 1.85 H new ATOM 0 HB3 GLN A 48 58.279 -7.798 -1.941 1.00 1.85 H new ATOM 0 HG2 GLN A 48 57.965 -5.187 -1.666 1.00 1.72 H new ATOM 0 HG3 GLN A 48 58.478 -5.102 -3.339 1.00 1.72 H new ATOM 0 HE21 GLN A 48 55.712 -4.864 -1.791 1.00 2.09 H new ATOM 0 HE22 GLN A 48 54.642 -5.843 -2.800 1.00 2.09 H new ATOM 795 N VAL A 49 59.519 -5.023 0.193 1.00 1.53 N ATOM 796 CA VAL A 49 59.047 -4.579 1.511 1.00 1.56 C ATOM 797 C VAL A 49 58.315 -3.246 1.415 1.00 1.44 C ATOM 798 O VAL A 49 58.528 -2.467 0.489 1.00 1.35 O ATOM 799 CB VAL A 49 60.217 -4.408 2.484 1.00 1.52 C ATOM 800 CG1 VAL A 49 60.768 -5.777 2.874 1.00 1.70 C ATOM 801 CG2 VAL A 49 61.320 -3.579 1.821 1.00 1.30 C ATOM 0 H VAL A 49 59.788 -4.272 -0.443 1.00 1.53 H new ATOM 0 HA VAL A 49 58.367 -5.348 1.876 1.00 1.56 H new ATOM 0 HB VAL A 49 59.867 -3.894 3.379 1.00 1.52 H new ATOM 0 HG11 VAL A 49 61.600 -5.650 3.566 1.00 1.70 H new ATOM 0 HG12 VAL A 49 59.983 -6.362 3.353 1.00 1.70 H new ATOM 0 HG13 VAL A 49 61.115 -6.297 1.981 1.00 1.70 H new ATOM 0 HG21 VAL A 49 62.152 -3.458 2.515 1.00 1.30 H new ATOM 0 HG22 VAL A 49 61.668 -4.089 0.923 1.00 1.30 H new ATOM 0 HG23 VAL A 49 60.927 -2.599 1.552 1.00 1.30 H new ATOM 811 N CYS A 50 57.467 -2.981 2.408 1.00 1.50 N ATOM 812 CA CYS A 50 56.726 -1.726 2.453 1.00 1.42 C ATOM 813 C CYS A 50 57.537 -0.707 3.240 1.00 1.33 C ATOM 814 O CYS A 50 57.841 -0.921 4.414 1.00 1.47 O ATOM 815 CB CYS A 50 55.368 -1.920 3.135 1.00 1.62 C ATOM 816 SG CYS A 50 54.439 -3.223 2.285 1.00 1.78 S ATOM 0 H CYS A 50 57.278 -3.614 3.185 1.00 1.50 H new ATOM 0 HA CYS A 50 56.557 -1.378 1.434 1.00 1.42 H new ATOM 0 HB2 CYS A 50 55.511 -2.186 4.182 1.00 1.62 H new ATOM 0 HB3 CYS A 50 54.804 -0.987 3.117 1.00 1.62 H new ATOM 821 N ILE A 51 57.903 0.395 2.592 1.00 1.11 N ATOM 822 CA ILE A 51 58.699 1.411 3.274 1.00 1.05 C ATOM 823 C ILE A 51 57.806 2.384 4.022 1.00 1.15 C ATOM 824 O ILE A 51 56.648 2.596 3.664 1.00 1.18 O ATOM 825 CB ILE A 51 59.581 2.188 2.299 1.00 0.81 C ATOM 826 CG1 ILE A 51 60.353 1.208 1.412 1.00 0.74 C ATOM 827 CG2 ILE A 51 60.577 3.031 3.099 1.00 0.83 C ATOM 828 CD1 ILE A 51 61.169 1.987 0.385 1.00 0.58 C ATOM 0 H ILE A 51 57.669 0.605 1.622 1.00 1.11 H new ATOM 0 HA ILE A 51 59.341 0.887 3.982 1.00 1.05 H new ATOM 0 HB ILE A 51 58.961 2.831 1.674 1.00 0.81 H new ATOM 0 HG12 ILE A 51 61.011 0.590 2.022 1.00 0.74 H new ATOM 0 HG13 ILE A 51 59.660 0.535 0.907 1.00 0.74 H new ATOM 0 HG21 ILE A 51 61.213 3.591 2.413 1.00 0.83 H new ATOM 0 HG22 ILE A 51 60.034 3.726 3.739 1.00 0.83 H new ATOM 0 HG23 ILE A 51 61.195 2.377 3.715 1.00 0.83 H new ATOM 0 HD11 ILE A 51 61.719 1.290 -0.247 1.00 0.58 H new ATOM 0 HD12 ILE A 51 60.500 2.586 -0.232 1.00 0.58 H new ATOM 0 HD13 ILE A 51 61.872 2.642 0.900 1.00 0.58 H new ATOM 840 N ASP A 52 58.362 2.959 5.082 1.00 1.25 N ATOM 841 CA ASP A 52 57.616 3.898 5.905 1.00 1.40 C ATOM 842 C ASP A 52 57.567 5.277 5.234 1.00 1.27 C ATOM 843 O ASP A 52 58.555 5.718 4.647 1.00 1.12 O ATOM 844 CB ASP A 52 58.280 4.027 7.284 1.00 1.60 C ATOM 845 CG ASP A 52 57.219 3.954 8.380 1.00 1.89 C ATOM 846 OD1 ASP A 52 56.441 3.014 8.363 1.00 2.05 O ATOM 847 OD2 ASP A 52 57.202 4.838 9.221 1.00 2.47 O ATOM 0 H ASP A 52 59.320 2.792 5.389 1.00 1.25 H new ATOM 0 HA ASP A 52 56.599 3.523 6.022 1.00 1.40 H new ATOM 0 HB2 ASP A 52 59.012 3.231 7.421 1.00 1.60 H new ATOM 0 HB3 ASP A 52 58.820 4.972 7.351 1.00 1.60 H new ATOM 852 N PRO A 53 56.424 5.981 5.313 1.00 1.36 N ATOM 853 CA PRO A 53 56.283 7.319 4.701 1.00 1.29 C ATOM 854 C PRO A 53 56.985 8.412 5.506 1.00 1.42 C ATOM 855 O PRO A 53 57.266 9.494 4.991 1.00 1.41 O ATOM 856 CB PRO A 53 54.776 7.536 4.694 1.00 1.41 C ATOM 857 CG PRO A 53 54.198 6.650 5.783 1.00 1.61 C ATOM 858 CD PRO A 53 55.197 5.516 6.014 1.00 1.57 C ATOM 0 HA PRO A 53 56.742 7.369 3.714 1.00 1.29 H new ATOM 0 HB2 PRO A 53 54.536 8.583 4.880 1.00 1.41 H new ATOM 0 HB3 PRO A 53 54.353 7.279 3.723 1.00 1.41 H new ATOM 0 HG2 PRO A 53 54.041 7.218 6.700 1.00 1.61 H new ATOM 0 HG3 PRO A 53 53.228 6.254 5.483 1.00 1.61 H new ATOM 0 HD2 PRO A 53 55.380 5.353 7.076 1.00 1.57 H new ATOM 0 HD3 PRO A 53 54.835 4.573 5.605 1.00 1.57 H new ATOM 866 N LYS A 54 57.266 8.120 6.775 1.00 1.60 N ATOM 867 CA LYS A 54 57.935 9.090 7.633 1.00 1.76 C ATOM 868 C LYS A 54 59.454 8.888 7.629 1.00 1.70 C ATOM 869 O LYS A 54 60.159 9.444 8.471 1.00 1.85 O ATOM 870 CB LYS A 54 57.425 8.968 9.070 1.00 2.02 C ATOM 871 CG LYS A 54 55.953 9.381 9.127 1.00 2.39 C ATOM 872 CD LYS A 54 55.378 9.034 10.502 1.00 2.94 C ATOM 873 CE LYS A 54 55.608 10.202 11.462 1.00 3.35 C ATOM 874 NZ LYS A 54 55.257 9.783 12.848 1.00 3.86 N ATOM 0 H LYS A 54 57.044 7.232 7.225 1.00 1.60 H new ATOM 0 HA LYS A 54 57.710 10.081 7.239 1.00 1.76 H new ATOM 0 HB2 LYS A 54 57.540 7.943 9.422 1.00 2.02 H new ATOM 0 HB3 LYS A 54 58.017 9.600 9.732 1.00 2.02 H new ATOM 0 HG2 LYS A 54 55.857 10.451 8.940 1.00 2.39 H new ATOM 0 HG3 LYS A 54 55.390 8.869 8.346 1.00 2.39 H new ATOM 0 HD2 LYS A 54 54.312 8.822 10.419 1.00 2.94 H new ATOM 0 HD3 LYS A 54 55.853 8.132 10.889 1.00 2.94 H new ATOM 0 HE2 LYS A 54 56.649 10.521 11.420 1.00 3.35 H new ATOM 0 HE3 LYS A 54 55.000 11.056 11.164 1.00 3.35 H new ATOM 0 HZ1 LYS A 54 55.413 10.577 13.501 1.00 3.86 H new ATOM 0 HZ2 LYS A 54 54.257 9.499 12.882 1.00 3.86 H new ATOM 0 HZ3 LYS A 54 55.855 8.980 13.130 1.00 3.86 H new ATOM 888 N LEU A 55 59.962 8.097 6.677 1.00 1.49 N ATOM 889 CA LEU A 55 61.402 7.863 6.604 1.00 1.45 C ATOM 890 C LEU A 55 62.122 9.163 6.265 1.00 1.49 C ATOM 891 O LEU A 55 61.520 10.110 5.759 1.00 1.53 O ATOM 892 CB LEU A 55 61.725 6.792 5.559 1.00 1.22 C ATOM 893 CG LEU A 55 61.988 5.450 6.257 1.00 1.29 C ATOM 894 CD1 LEU A 55 62.229 4.358 5.209 1.00 1.11 C ATOM 895 CD2 LEU A 55 63.216 5.569 7.169 1.00 1.44 C ATOM 0 H LEU A 55 59.410 7.620 5.964 1.00 1.49 H new ATOM 0 HA LEU A 55 61.746 7.507 7.575 1.00 1.45 H new ATOM 0 HB2 LEU A 55 60.896 6.692 4.858 1.00 1.22 H new ATOM 0 HB3 LEU A 55 62.599 7.088 4.979 1.00 1.22 H new ATOM 0 HG LEU A 55 61.118 5.186 6.859 1.00 1.29 H new ATOM 0 HD11 LEU A 55 62.415 3.408 5.710 1.00 1.11 H new ATOM 0 HD12 LEU A 55 61.350 4.266 4.571 1.00 1.11 H new ATOM 0 HD13 LEU A 55 63.093 4.623 4.600 1.00 1.11 H new ATOM 0 HD21 LEU A 55 63.397 4.614 7.661 1.00 1.44 H new ATOM 0 HD22 LEU A 55 64.087 5.841 6.573 1.00 1.44 H new ATOM 0 HD23 LEU A 55 63.037 6.337 7.922 1.00 1.44 H new ATOM 907 N LYS A 56 63.410 9.207 6.581 1.00 1.55 N ATOM 908 CA LYS A 56 64.200 10.406 6.342 1.00 1.65 C ATOM 909 C LYS A 56 64.501 10.603 4.865 1.00 1.54 C ATOM 910 O LYS A 56 64.489 11.729 4.367 1.00 1.63 O ATOM 911 CB LYS A 56 65.516 10.349 7.118 1.00 1.80 C ATOM 912 CG LYS A 56 65.295 10.867 8.541 1.00 2.42 C ATOM 913 CD LYS A 56 66.647 11.081 9.223 1.00 2.64 C ATOM 914 CE LYS A 56 66.436 11.274 10.726 1.00 3.08 C ATOM 915 NZ LYS A 56 67.746 11.555 11.380 1.00 3.45 N ATOM 0 H LYS A 56 63.926 8.433 7.000 1.00 1.55 H new ATOM 0 HA LYS A 56 63.604 11.251 6.688 1.00 1.65 H new ATOM 0 HB2 LYS A 56 65.889 9.325 7.147 1.00 1.80 H new ATOM 0 HB3 LYS A 56 66.273 10.950 6.615 1.00 1.80 H new ATOM 0 HG2 LYS A 56 64.737 11.803 8.516 1.00 2.42 H new ATOM 0 HG3 LYS A 56 64.698 10.154 9.110 1.00 2.42 H new ATOM 0 HD2 LYS A 56 67.296 10.224 9.043 1.00 2.64 H new ATOM 0 HD3 LYS A 56 67.146 11.953 8.800 1.00 2.64 H new ATOM 0 HE2 LYS A 56 65.745 12.098 10.904 1.00 3.08 H new ATOM 0 HE3 LYS A 56 65.986 10.381 11.159 1.00 3.08 H new ATOM 0 HZ1 LYS A 56 67.603 11.686 12.402 1.00 3.45 H new ATOM 0 HZ2 LYS A 56 68.392 10.756 11.221 1.00 3.45 H new ATOM 0 HZ3 LYS A 56 68.158 12.419 10.974 1.00 3.45 H new ATOM 929 N TRP A 57 64.782 9.515 4.164 1.00 1.39 N ATOM 930 CA TRP A 57 65.082 9.629 2.744 1.00 1.32 C ATOM 931 C TRP A 57 63.804 9.605 1.921 1.00 1.20 C ATOM 932 O TRP A 57 63.748 10.175 0.829 1.00 1.24 O ATOM 933 CB TRP A 57 66.042 8.531 2.277 1.00 1.25 C ATOM 934 CG TRP A 57 65.439 7.169 2.432 1.00 1.06 C ATOM 935 CD1 TRP A 57 65.420 6.438 3.574 1.00 1.08 C ATOM 936 CD2 TRP A 57 64.785 6.358 1.419 1.00 0.89 C ATOM 937 NE1 TRP A 57 64.818 5.220 3.309 1.00 0.94 N ATOM 938 CE2 TRP A 57 64.406 5.128 1.998 1.00 0.79 C ATOM 939 CE3 TRP A 57 64.492 6.570 0.063 1.00 0.87 C ATOM 940 CZ2 TRP A 57 63.764 4.140 1.258 1.00 0.65 C ATOM 941 CZ3 TRP A 57 63.836 5.579 -0.688 1.00 0.73 C ATOM 942 CH2 TRP A 57 63.475 4.365 -0.090 1.00 0.61 C ATOM 0 H TRP A 57 64.809 8.568 4.541 1.00 1.39 H new ATOM 0 HA TRP A 57 65.578 10.587 2.591 1.00 1.32 H new ATOM 0 HB2 TRP A 57 66.304 8.697 1.232 1.00 1.25 H new ATOM 0 HB3 TRP A 57 66.967 8.587 2.851 1.00 1.25 H new ATOM 0 HD1 TRP A 57 65.810 6.753 4.531 1.00 1.08 H new ATOM 0 HE1 TRP A 57 64.695 4.481 4.001 1.00 0.94 H new ATOM 0 HE3 TRP A 57 64.772 7.501 -0.407 1.00 0.87 H new ATOM 0 HZ2 TRP A 57 63.491 3.204 1.723 1.00 0.65 H new ATOM 0 HZ3 TRP A 57 63.610 5.754 -1.729 1.00 0.73 H new ATOM 0 HH2 TRP A 57 62.974 3.604 -0.670 1.00 0.61 H new ATOM 953 N ILE A 58 62.769 8.955 2.449 1.00 1.09 N ATOM 954 CA ILE A 58 61.512 8.897 1.733 1.00 0.98 C ATOM 955 C ILE A 58 60.716 10.186 1.945 1.00 1.15 C ATOM 956 O ILE A 58 59.826 10.489 1.157 1.00 1.13 O ATOM 957 CB ILE A 58 60.695 7.651 2.128 1.00 0.86 C ATOM 958 CG1 ILE A 58 61.419 6.416 1.521 1.00 0.69 C ATOM 959 CG2 ILE A 58 59.236 7.765 1.613 1.00 0.86 C ATOM 960 CD1 ILE A 58 60.442 5.306 1.102 1.00 0.64 C ATOM 0 H ILE A 58 62.780 8.474 3.348 1.00 1.09 H new ATOM 0 HA ILE A 58 61.730 8.808 0.669 1.00 0.98 H new ATOM 0 HB ILE A 58 60.634 7.554 3.212 1.00 0.86 H new ATOM 0 HG12 ILE A 58 62.000 6.730 0.654 1.00 0.69 H new ATOM 0 HG13 ILE A 58 62.124 6.018 2.250 1.00 0.69 H new ATOM 0 HG21 ILE A 58 58.677 6.875 1.903 1.00 0.86 H new ATOM 0 HG22 ILE A 58 58.765 8.647 2.047 1.00 0.86 H new ATOM 0 HG23 ILE A 58 59.239 7.853 0.527 1.00 0.86 H new ATOM 0 HD11 ILE A 58 61.001 4.468 0.685 1.00 0.64 H new ATOM 0 HD12 ILE A 58 59.879 4.969 1.972 1.00 0.64 H new ATOM 0 HD13 ILE A 58 59.753 5.692 0.351 1.00 0.64 H new ATOM 972 N GLN A 59 61.035 10.954 2.991 1.00 1.35 N ATOM 973 CA GLN A 59 60.309 12.195 3.203 1.00 1.53 C ATOM 974 C GLN A 59 60.661 13.182 2.091 1.00 1.61 C ATOM 975 O GLN A 59 59.834 13.999 1.686 1.00 1.71 O ATOM 976 CB GLN A 59 60.608 12.815 4.573 1.00 1.77 C ATOM 977 CG GLN A 59 62.116 12.986 4.758 1.00 1.74 C ATOM 978 CD GLN A 59 62.396 14.268 5.537 1.00 2.08 C ATOM 979 OE1 GLN A 59 61.629 15.229 5.461 1.00 2.47 O ATOM 980 NE2 GLN A 59 63.460 14.341 6.288 1.00 2.47 N ATOM 0 H GLN A 59 61.762 10.745 3.675 1.00 1.35 H new ATOM 0 HA GLN A 59 59.243 11.969 3.180 1.00 1.53 H new ATOM 0 HB2 GLN A 59 60.112 13.782 4.659 1.00 1.77 H new ATOM 0 HB3 GLN A 59 60.207 12.180 5.363 1.00 1.77 H new ATOM 0 HG2 GLN A 59 62.526 12.128 5.291 1.00 1.74 H new ATOM 0 HG3 GLN A 59 62.609 13.024 3.787 1.00 1.74 H new ATOM 0 HE21 GLN A 59 64.095 13.545 6.351 1.00 2.47 H new ATOM 0 HE22 GLN A 59 63.657 15.194 6.812 1.00 2.47 H new ATOM 989 N GLU A 60 61.889 13.075 1.576 1.00 1.61 N ATOM 990 CA GLU A 60 62.319 13.944 0.486 1.00 1.76 C ATOM 991 C GLU A 60 61.769 13.410 -0.833 1.00 1.65 C ATOM 992 O GLU A 60 61.404 14.171 -1.730 1.00 1.78 O ATOM 993 CB GLU A 60 63.846 13.999 0.408 1.00 1.87 C ATOM 994 CG GLU A 60 64.362 15.146 1.279 1.00 2.45 C ATOM 995 CD GLU A 60 65.886 15.166 1.242 1.00 2.58 C ATOM 996 OE1 GLU A 60 66.431 15.305 0.159 1.00 2.97 O ATOM 997 OE2 GLU A 60 66.487 15.044 2.297 1.00 2.89 O ATOM 0 H GLU A 60 62.590 12.405 1.892 1.00 1.61 H new ATOM 0 HA GLU A 60 61.940 14.949 0.672 1.00 1.76 H new ATOM 0 HB2 GLU A 60 64.272 13.054 0.744 1.00 1.87 H new ATOM 0 HB3 GLU A 60 64.163 14.142 -0.625 1.00 1.87 H new ATOM 0 HG2 GLU A 60 63.966 16.096 0.920 1.00 2.45 H new ATOM 0 HG3 GLU A 60 64.014 15.023 2.305 1.00 2.45 H new ATOM 1004 N TYR A 61 61.707 12.083 -0.929 1.00 1.43 N ATOM 1005 CA TYR A 61 61.192 11.426 -2.128 1.00 1.34 C ATOM 1006 C TYR A 61 59.687 11.678 -2.246 1.00 1.31 C ATOM 1007 O TYR A 61 59.192 12.086 -3.294 1.00 1.43 O ATOM 1008 CB TYR A 61 61.498 9.906 -2.052 1.00 1.11 C ATOM 1009 CG TYR A 61 60.547 9.083 -2.902 1.00 1.02 C ATOM 1010 CD1 TYR A 61 60.348 9.395 -4.251 1.00 1.54 C ATOM 1011 CD2 TYR A 61 59.862 8.012 -2.322 1.00 1.50 C ATOM 1012 CE1 TYR A 61 59.461 8.630 -5.020 1.00 1.52 C ATOM 1013 CE2 TYR A 61 58.977 7.249 -3.086 1.00 1.48 C ATOM 1014 CZ TYR A 61 58.775 7.556 -4.437 1.00 0.97 C ATOM 1015 OH TYR A 61 57.900 6.804 -5.194 1.00 1.02 O ATOM 0 H TYR A 61 62.006 11.444 -0.193 1.00 1.43 H new ATOM 0 HA TYR A 61 61.677 11.834 -3.015 1.00 1.34 H new ATOM 0 HB2 TYR A 61 62.522 9.727 -2.380 1.00 1.11 H new ATOM 0 HB3 TYR A 61 61.433 9.576 -1.015 1.00 1.11 H new ATOM 0 HD1 TYR A 61 60.877 10.223 -4.699 1.00 1.54 H new ATOM 0 HD2 TYR A 61 60.018 7.774 -1.280 1.00 1.50 H new ATOM 0 HE1 TYR A 61 59.306 8.868 -6.062 1.00 1.52 H new ATOM 0 HE2 TYR A 61 58.448 6.422 -2.635 1.00 1.48 H new ATOM 0 HH TYR A 61 57.509 6.098 -4.638 1.00 1.02 H new ATOM 1025 N LEU A 62 58.973 11.425 -1.162 1.00 1.21 N ATOM 1026 CA LEU A 62 57.532 11.625 -1.156 1.00 1.23 C ATOM 1027 C LEU A 62 57.202 13.099 -1.381 1.00 1.44 C ATOM 1028 O LEU A 62 56.145 13.442 -1.909 1.00 1.49 O ATOM 1029 CB LEU A 62 56.947 11.168 0.181 1.00 1.19 C ATOM 1030 CG LEU A 62 55.622 10.439 -0.054 1.00 1.15 C ATOM 1031 CD1 LEU A 62 55.461 9.325 0.981 1.00 1.73 C ATOM 1032 CD2 LEU A 62 54.464 11.431 0.081 1.00 1.76 C ATOM 0 H LEU A 62 59.362 11.084 -0.283 1.00 1.21 H new ATOM 0 HA LEU A 62 57.095 11.035 -1.962 1.00 1.23 H new ATOM 0 HB2 LEU A 62 57.650 10.508 0.689 1.00 1.19 H new ATOM 0 HB3 LEU A 62 56.789 12.028 0.832 1.00 1.19 H new ATOM 0 HG LEU A 62 55.618 10.008 -1.055 1.00 1.15 H new ATOM 0 HD11 LEU A 62 54.517 8.806 0.813 1.00 1.73 H new ATOM 0 HD12 LEU A 62 56.285 8.618 0.886 1.00 1.73 H new ATOM 0 HD13 LEU A 62 55.465 9.755 1.982 1.00 1.73 H new ATOM 0 HD21 LEU A 62 53.520 10.913 -0.086 1.00 1.76 H new ATOM 0 HD22 LEU A 62 54.469 11.862 1.082 1.00 1.76 H new ATOM 0 HD23 LEU A 62 54.578 12.225 -0.657 1.00 1.76 H new ATOM 1044 N GLU A 63 58.125 13.966 -0.969 1.00 1.58 N ATOM 1045 CA GLU A 63 57.932 15.405 -1.125 1.00 1.80 C ATOM 1046 C GLU A 63 57.933 15.799 -2.602 1.00 1.91 C ATOM 1047 O GLU A 63 57.062 16.539 -3.058 1.00 2.06 O ATOM 1048 CB GLU A 63 59.041 16.175 -0.404 1.00 1.96 C ATOM 1049 CG GLU A 63 58.711 17.670 -0.401 1.00 2.27 C ATOM 1050 CD GLU A 63 59.570 18.378 0.641 1.00 2.58 C ATOM 1051 OE1 GLU A 63 59.462 18.029 1.805 1.00 3.23 O ATOM 1052 OE2 GLU A 63 60.322 19.260 0.260 1.00 2.72 O ATOM 0 H GLU A 63 59.006 13.700 -0.529 1.00 1.58 H new ATOM 0 HA GLU A 63 56.966 15.658 -0.688 1.00 1.80 H new ATOM 0 HB2 GLU A 63 59.143 15.813 0.619 1.00 1.96 H new ATOM 0 HB3 GLU A 63 59.997 16.004 -0.899 1.00 1.96 H new ATOM 0 HG2 GLU A 63 58.893 18.095 -1.388 1.00 2.27 H new ATOM 0 HG3 GLU A 63 57.654 17.820 -0.179 1.00 2.27 H new ATOM 1059 N LYS A 64 58.925 15.308 -3.344 1.00 1.88 N ATOM 1060 CA LYS A 64 59.022 15.636 -4.767 1.00 2.05 C ATOM 1061 C LYS A 64 58.163 14.692 -5.608 1.00 1.97 C ATOM 1062 O LYS A 64 57.657 15.068 -6.665 1.00 2.15 O ATOM 1063 CB LYS A 64 60.479 15.564 -5.245 1.00 2.12 C ATOM 1064 CG LYS A 64 61.033 14.146 -5.053 1.00 2.36 C ATOM 1065 CD LYS A 64 61.000 13.395 -6.387 1.00 2.45 C ATOM 1066 CE LYS A 64 62.168 13.853 -7.263 1.00 2.92 C ATOM 1067 NZ LYS A 64 62.689 12.694 -8.041 1.00 3.20 N ATOM 0 H LYS A 64 59.660 14.694 -2.993 1.00 1.88 H new ATOM 0 HA LYS A 64 58.654 16.654 -4.894 1.00 2.05 H new ATOM 0 HB2 LYS A 64 60.538 15.846 -6.296 1.00 2.12 H new ATOM 0 HB3 LYS A 64 61.087 16.278 -4.689 1.00 2.12 H new ATOM 0 HG2 LYS A 64 62.055 14.192 -4.676 1.00 2.36 H new ATOM 0 HG3 LYS A 64 60.442 13.612 -4.309 1.00 2.36 H new ATOM 0 HD2 LYS A 64 61.062 12.321 -6.213 1.00 2.45 H new ATOM 0 HD3 LYS A 64 60.055 13.581 -6.897 1.00 2.45 H new ATOM 0 HE2 LYS A 64 61.841 14.642 -7.940 1.00 2.92 H new ATOM 0 HE3 LYS A 64 62.959 14.273 -6.642 1.00 2.92 H new ATOM 0 HZ1 LYS A 64 63.483 13.004 -8.637 1.00 3.20 H new ATOM 0 HZ2 LYS A 64 63.016 11.955 -7.386 1.00 3.20 H new ATOM 0 HZ3 LYS A 64 61.932 12.312 -8.644 1.00 3.20 H new ATOM 1081 N ALA A 65 58.008 13.462 -5.129 1.00 1.74 N ATOM 1082 CA ALA A 65 57.212 12.471 -5.848 1.00 1.71 C ATOM 1083 C ALA A 65 55.732 12.835 -5.803 1.00 1.75 C ATOM 1084 O ALA A 65 55.003 12.651 -6.778 1.00 1.92 O ATOM 1085 CB ALA A 65 57.401 11.084 -5.232 1.00 1.56 C ATOM 0 H ALA A 65 58.417 13.129 -4.256 1.00 1.74 H new ATOM 0 HA ALA A 65 57.550 12.459 -6.884 1.00 1.71 H new ATOM 0 HB1 ALA A 65 56.801 10.358 -5.780 1.00 1.56 H new ATOM 0 HB2 ALA A 65 58.452 10.801 -5.287 1.00 1.56 H new ATOM 0 HB3 ALA A 65 57.085 11.103 -4.189 1.00 1.56 H new ATOM 1091 N LEU A 66 55.297 13.353 -4.660 1.00 1.77 N ATOM 1092 CA LEU A 66 53.898 13.741 -4.495 1.00 1.86 C ATOM 1093 C LEU A 66 53.616 15.044 -5.234 1.00 2.33 C ATOM 1094 O LEU A 66 52.838 15.078 -6.188 1.00 2.93 O ATOM 1095 CB LEU A 66 53.563 13.924 -3.013 1.00 2.21 C ATOM 1096 CG LEU A 66 52.043 13.931 -2.830 1.00 2.63 C ATOM 1097 CD1 LEU A 66 51.686 13.270 -1.498 1.00 3.51 C ATOM 1098 CD2 LEU A 66 51.535 15.376 -2.834 1.00 3.06 C ATOM 0 H LEU A 66 55.884 13.513 -3.841 1.00 1.77 H new ATOM 0 HA LEU A 66 53.278 12.947 -4.910 1.00 1.86 H new ATOM 0 HB2 LEU A 66 54.007 13.119 -2.427 1.00 2.21 H new ATOM 0 HB3 LEU A 66 53.988 14.858 -2.646 1.00 2.21 H new ATOM 0 HG LEU A 66 51.577 13.379 -3.646 1.00 2.63 H new ATOM 0 HD11 LEU A 66 50.604 13.275 -1.368 1.00 3.51 H new ATOM 0 HD12 LEU A 66 52.047 12.242 -1.494 1.00 3.51 H new ATOM 0 HD13 LEU A 66 52.152 13.822 -0.682 1.00 3.51 H new ATOM 0 HD21 LEU A 66 50.453 15.382 -2.704 1.00 3.06 H new ATOM 0 HD22 LEU A 66 52.002 15.928 -2.018 1.00 3.06 H new ATOM 0 HD23 LEU A 66 51.789 15.848 -3.783 1.00 3.06 H new ATOM 1110 N ASN A 67 54.257 16.118 -4.783 1.00 2.90 N ATOM 1111 CA ASN A 67 54.069 17.424 -5.408 1.00 3.95 C ATOM 1112 C ASN A 67 55.137 17.663 -6.471 1.00 4.55 C ATOM 1113 O ASN A 67 56.307 17.621 -6.128 1.00 4.90 O ATOM 1114 CB ASN A 67 54.150 18.536 -4.361 1.00 4.55 C ATOM 1115 CG ASN A 67 53.021 18.365 -3.350 1.00 5.27 C ATOM 1116 OD1 ASN A 67 53.269 18.185 -2.158 1.00 5.61 O ATOM 1117 ND2 ASN A 67 51.783 18.410 -3.759 1.00 5.91 N ATOM 1118 OXT ASN A 67 54.768 17.885 -7.613 1.00 5.08 O ATOM 0 H ASN A 67 54.905 16.112 -3.995 1.00 2.90 H new ATOM 0 HA ASN A 67 53.083 17.436 -5.873 1.00 3.95 H new ATOM 0 HB2 ASN A 67 55.114 18.504 -3.854 1.00 4.55 H new ATOM 0 HB3 ASN A 67 54.076 19.511 -4.843 1.00 4.55 H new ATOM 0 HD21 ASN A 67 51.021 18.296 -3.091 1.00 5.91 H new ATOM 0 HD22 ASN A 67 51.577 18.559 -4.747 1.00 5.91 H new TER 1125 ASN A 67 CONECT 146 551 CONECT 170 816 CONECT 551 146 CONECT 816 170 END