USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 hydrogens (0 hets) HEADER DE NOVO PROTEIN 16-DEC-99 1DNG TITLE NMR STRUCTURE OF A MODEL HYDROPHILIC AMPHIPATHIC HELICAL TITLE 2 ACIDIC PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: GLN-ALA-PRO-ALA-TYR-GLU-GLU-ALA-ALA-GLU-GLU-LEU- COMPND 3 ALA-LYS-SER; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: HUMAN PLATELET FACTOR 4, SEGMENT 59-73; COMPND 6 MUTATION: YES; COMPND 7 OTHER_DETAILS: CHEMICALLY SYNTHESIZED SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 OTHER_DETAILS: HUMAN PLATELET FACTOR 4 WITH MUTATIONS SOURCE 6 (L62A, K64E, K65E, I66A, I67A, K68E, K69E, L71A, E72K) SOURCE 7 CHEMICALLY SYNTHESIZED KEYWDS HYDROPHILIC AMPHIPATHIC ACIDIC HELIX PEPTIDE MODEL, DE NOVO KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR R.MONTSERRET,M.J.MCLEISH,A.BOCKMANN,C.GEOURJON,F.PENIN REVDAT 3 24-FEB-09 1DNG 1 VERSN REVDAT 2 16-AUG-00 1DNG 1 JRNL REVDAT 1 12-JAN-00 1DNG 0 JRNL AUTH R.MONTSERRET,M.J.MCLEISH,A.BOCKMANN,C.GEOURJON, JRNL AUTH 2 F.PENIN JRNL TITL INVOLVEMENT OF ELECTROSTATIC INTERACTIONS IN THE JRNL TITL 2 MECHANISM OF PEPTIDE FOLDING INDUCED BY SODIUM JRNL TITL 3 DODECYL SULFATE BINDING. JRNL REF BIOCHEMISTRY V. 39 8362 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10913242 JRNL DOI 10.1021/BI000208X 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 A.T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 228 REMARK 3 RESTRAINTS, 220 OF WICH ARE NOE DIRIVED DISTANCE CONSTRAINTS REMARK 3 AND 8 ARE DIHEDRAL ANGLE CONSTRAINTS REMARK 4 REMARK 4 1DNG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-DEC-99. REMARK 100 THE RCSB ID CODE IS RCSB010225. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 10MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 10 MM SODIUM PHOSPHATE BUFFER REMARK 210 PH 6.0 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, DQF COSY, TOCSY, 1H- REMARK 210 13C HSQC, 1H-13C HSQC TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1, X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMICS, REMARK 210 ENENRGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE REMARK 210 WITH EXPERIMENTAL NOESY REMARK 210 SPECTRUM,STRUCTURES WITH THE REMARK 210 LEAST RESTRAINT VIOLATIONS, REMARK 210 STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR AND 1H-13C HETERONUCLEAR METHODS REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LYS A 14 55.45 -99.17 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1RHP RELATED DB: PDB REMARK 900 HUMAN PLATELET FACTOR 4, SEGMENT 56-70 REMARK 900 RELATED ID: 1DJF RELATED DB: PDB REMARK 900 MODEL HYDROPHILIC AMPHIPATHIC HELICAL BASIC PEPTIDE REMARK 900 RELATED ID: 1DN3 RELATED DB: PDB REMARK 900 MODEL HYDROPHILIC AMPHIPATHIC HELICAL BASIC PEPTIDE DBREF 1DNG A 1 15 GB 209286 SYNRPF4A 59 73 SEQADV 1DNG ALA A 4 GB 209286 LEU 62 MUTATION SEQADV 1DNG GLU A 6 GB 209286 LYS 64 MUTATION SEQADV 1DNG GLU A 7 GB 209286 LYS 65 MUTATION SEQADV 1DNG ALA A 8 GB 209286 ILE 66 MUTATION SEQADV 1DNG ALA A 9 GB 209286 ILE 67 MUTATION SEQADV 1DNG GLU A 10 GB 209286 LYS 68 MUTATION SEQADV 1DNG GLU A 11 GB 209286 LYS 69 MUTATION SEQADV 1DNG ALA A 13 GB 209286 LEU 71 MUTATION SEQADV 1DNG LYS A 14 GB 209286 GLU 72 MUTATION SEQRES 1 A 15 GLN ALA PRO ALA TYR GLU GLU ALA ALA GLU GLU LEU ALA SEQRES 2 A 15 LYS SER HELIX 1 1 TYR A 5 LYS A 14 1 10 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 136:sc= 0.0522 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 87:sc= 0.685 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -11.941 -0.843 -3.601 1.00 3.05 N ATOM 2 CA GLN A 1 -11.467 0.517 -3.195 1.00 2.47 C ATOM 3 C GLN A 1 -10.086 0.425 -2.532 1.00 1.89 C ATOM 4 O GLN A 1 -9.611 -0.651 -2.219 1.00 2.39 O ATOM 5 CB GLN A 1 -12.509 1.027 -2.195 1.00 3.22 C ATOM 6 CG GLN A 1 -13.569 1.851 -2.933 1.00 3.81 C ATOM 7 CD GLN A 1 -14.788 2.047 -2.028 1.00 4.75 C ATOM 8 OE1 GLN A 1 -14.842 2.986 -1.260 1.00 5.18 O ATOM 9 NE2 GLN A 1 -15.774 1.194 -2.084 1.00 5.44 N ATOM 0 H1 GLN A 1 -12.942 -0.954 -3.341 1.00 3.05 H new ATOM 0 H2 GLN A 1 -11.836 -0.955 -4.630 1.00 3.05 H new ATOM 0 H3 GLN A 1 -11.375 -1.567 -3.115 1.00 3.05 H new ATOM 0 HA GLN A 1 -11.365 1.185 -4.050 1.00 2.47 H new ATOM 0 HB2 GLN A 1 -12.978 0.187 -1.683 1.00 3.22 H new ATOM 0 HB3 GLN A 1 -12.027 1.637 -1.431 1.00 3.22 H new ATOM 0 HG2 GLN A 1 -13.157 2.818 -3.220 1.00 3.81 H new ATOM 0 HG3 GLN A 1 -13.863 1.344 -3.852 1.00 3.81 H new ATOM 0 HE21 GLN A 1 -15.730 0.405 -2.729 1.00 5.44 H new ATOM 0 HE22 GLN A 1 -16.589 1.316 -1.483 1.00 5.44 H new ATOM 20 N ALA A 2 -9.442 1.546 -2.317 1.00 1.59 N ATOM 21 CA ALA A 2 -8.091 1.532 -1.674 1.00 1.49 C ATOM 22 C ALA A 2 -8.035 2.564 -0.535 1.00 0.86 C ATOM 23 O ALA A 2 -7.651 3.699 -0.745 1.00 1.64 O ATOM 24 CB ALA A 2 -7.119 1.900 -2.798 1.00 2.53 C ATOM 0 H ALA A 2 -9.794 2.472 -2.560 1.00 1.59 H new ATOM 0 HA ALA A 2 -7.848 0.567 -1.230 1.00 1.49 H new ATOM 0 HB1 ALA A 2 -6.101 1.912 -2.409 1.00 2.53 H new ATOM 0 HB2 ALA A 2 -7.193 1.164 -3.598 1.00 2.53 H new ATOM 0 HB3 ALA A 2 -7.370 2.886 -3.188 1.00 2.53 H new ATOM 30 N PRO A 3 -8.440 2.133 0.638 1.00 0.84 N ATOM 31 CA PRO A 3 -8.453 3.027 1.821 1.00 1.61 C ATOM 32 C PRO A 3 -7.077 3.074 2.503 1.00 1.48 C ATOM 33 O PRO A 3 -6.855 2.430 3.513 1.00 2.39 O ATOM 34 CB PRO A 3 -9.489 2.380 2.731 1.00 2.52 C ATOM 35 CG PRO A 3 -9.521 0.929 2.350 1.00 2.50 C ATOM 36 CD PRO A 3 -8.927 0.789 0.969 1.00 1.74 C ATOM 0 HA PRO A 3 -8.686 4.061 1.568 1.00 1.61 H new ATOM 0 HB2 PRO A 3 -9.219 2.503 3.780 1.00 2.52 H new ATOM 0 HB3 PRO A 3 -10.468 2.841 2.598 1.00 2.52 H new ATOM 0 HG2 PRO A 3 -8.956 0.335 3.068 1.00 2.50 H new ATOM 0 HG3 PRO A 3 -10.545 0.555 2.363 1.00 2.50 H new ATOM 0 HD2 PRO A 3 -8.117 0.060 0.958 1.00 1.74 H new ATOM 0 HD3 PRO A 3 -9.672 0.449 0.250 1.00 1.74 H new ATOM 44 N ALA A 4 -6.158 3.837 1.956 1.00 0.81 N ATOM 45 CA ALA A 4 -4.787 3.948 2.556 1.00 1.02 C ATOM 46 C ALA A 4 -4.137 2.563 2.732 1.00 1.13 C ATOM 47 O ALA A 4 -3.219 2.398 3.516 1.00 1.38 O ATOM 48 CB ALA A 4 -4.996 4.623 3.916 1.00 1.52 C ATOM 0 H ALA A 4 -6.300 4.392 1.112 1.00 0.81 H new ATOM 0 HA ALA A 4 -4.116 4.517 1.913 1.00 1.02 H new ATOM 0 HB1 ALA A 4 -4.035 4.739 4.416 1.00 1.52 H new ATOM 0 HB2 ALA A 4 -5.449 5.603 3.770 1.00 1.52 H new ATOM 0 HB3 ALA A 4 -5.653 4.008 4.531 1.00 1.52 H new ATOM 54 N TYR A 5 -4.595 1.573 2.004 1.00 1.09 N ATOM 55 CA TYR A 5 -3.997 0.209 2.123 1.00 1.37 C ATOM 56 C TYR A 5 -3.163 -0.101 0.872 1.00 1.13 C ATOM 57 O TYR A 5 -2.182 -0.818 0.934 1.00 1.17 O ATOM 58 CB TYR A 5 -5.199 -0.747 2.286 1.00 1.81 C ATOM 59 CG TYR A 5 -5.450 -1.544 1.021 1.00 2.03 C ATOM 60 CD1 TYR A 5 -6.127 -0.958 -0.057 1.00 2.40 C ATOM 61 CD2 TYR A 5 -5.009 -2.870 0.932 1.00 2.54 C ATOM 62 CE1 TYR A 5 -6.361 -1.698 -1.222 1.00 2.75 C ATOM 63 CE2 TYR A 5 -5.246 -3.610 -0.233 1.00 2.91 C ATOM 64 CZ TYR A 5 -5.921 -3.023 -1.310 1.00 2.82 C ATOM 65 OH TYR A 5 -6.156 -3.753 -2.458 1.00 3.30 O ATOM 0 H TYR A 5 -5.358 1.653 1.332 1.00 1.09 H new ATOM 0 HA TYR A 5 -3.316 0.110 2.969 1.00 1.37 H new ATOM 0 HB2 TYR A 5 -5.013 -1.429 3.116 1.00 1.81 H new ATOM 0 HB3 TYR A 5 -6.090 -0.173 2.539 1.00 1.81 H new ATOM 0 HD1 TYR A 5 -6.468 0.064 0.011 1.00 2.40 H new ATOM 0 HD2 TYR A 5 -4.486 -3.322 1.762 1.00 2.54 H new ATOM 0 HE1 TYR A 5 -6.881 -1.246 -2.053 1.00 2.75 H new ATOM 0 HE2 TYR A 5 -4.908 -4.634 -0.301 1.00 2.91 H new ATOM 0 HH TYR A 5 -5.785 -4.654 -2.354 1.00 3.30 H new ATOM 75 N GLU A 6 -3.539 0.448 -0.255 1.00 1.06 N ATOM 76 CA GLU A 6 -2.757 0.197 -1.508 1.00 1.19 C ATOM 77 C GLU A 6 -1.356 0.812 -1.388 1.00 0.91 C ATOM 78 O GLU A 6 -0.393 0.288 -1.914 1.00 1.01 O ATOM 79 CB GLU A 6 -3.550 0.849 -2.651 1.00 1.51 C ATOM 80 CG GLU A 6 -3.916 2.297 -2.301 1.00 1.81 C ATOM 81 CD GLU A 6 -3.842 3.161 -3.560 1.00 2.57 C ATOM 82 OE1 GLU A 6 -4.761 3.091 -4.360 1.00 3.13 O ATOM 83 OE2 GLU A 6 -2.867 3.878 -3.701 1.00 3.07 O ATOM 0 H GLU A 6 -4.350 1.057 -0.364 1.00 1.06 H new ATOM 0 HA GLU A 6 -2.622 -0.869 -1.691 1.00 1.19 H new ATOM 0 HB2 GLU A 6 -2.960 0.829 -3.567 1.00 1.51 H new ATOM 0 HB3 GLU A 6 -4.457 0.276 -2.844 1.00 1.51 H new ATOM 0 HG2 GLU A 6 -4.920 2.337 -1.878 1.00 1.81 H new ATOM 0 HG3 GLU A 6 -3.235 2.682 -1.542 1.00 1.81 H new ATOM 90 N GLU A 7 -1.236 1.906 -0.679 1.00 0.74 N ATOM 91 CA GLU A 7 0.104 2.545 -0.501 1.00 0.87 C ATOM 92 C GLU A 7 0.976 1.667 0.402 1.00 0.69 C ATOM 93 O GLU A 7 2.169 1.536 0.196 1.00 0.84 O ATOM 94 CB GLU A 7 -0.167 3.909 0.152 1.00 1.14 C ATOM 95 CG GLU A 7 -0.846 3.722 1.520 1.00 1.41 C ATOM 96 CD GLU A 7 -1.459 5.044 1.995 1.00 1.96 C ATOM 97 OE1 GLU A 7 -1.981 5.775 1.167 1.00 2.55 O ATOM 98 OE2 GLU A 7 -1.402 5.300 3.185 1.00 2.41 O ATOM 0 H GLU A 7 -2.008 2.385 -0.215 1.00 0.74 H new ATOM 0 HA GLU A 7 0.635 2.664 -1.445 1.00 0.87 H new ATOM 0 HB2 GLU A 7 0.769 4.453 0.275 1.00 1.14 H new ATOM 0 HB3 GLU A 7 -0.803 4.511 -0.498 1.00 1.14 H new ATOM 0 HG2 GLU A 7 -1.621 2.959 1.448 1.00 1.41 H new ATOM 0 HG3 GLU A 7 -0.118 3.368 2.250 1.00 1.41 H new ATOM 105 N ALA A 8 0.375 1.051 1.389 1.00 0.61 N ATOM 106 CA ALA A 8 1.146 0.159 2.305 1.00 0.82 C ATOM 107 C ALA A 8 1.568 -1.109 1.555 1.00 0.65 C ATOM 108 O ALA A 8 2.571 -1.714 1.875 1.00 0.73 O ATOM 109 CB ALA A 8 0.187 -0.181 3.446 1.00 1.24 C ATOM 0 H ALA A 8 -0.620 1.129 1.600 1.00 0.61 H new ATOM 0 HA ALA A 8 2.054 0.632 2.678 1.00 0.82 H new ATOM 0 HB1 ALA A 8 0.688 -0.836 4.159 1.00 1.24 H new ATOM 0 HB2 ALA A 8 -0.120 0.736 3.949 1.00 1.24 H new ATOM 0 HB3 ALA A 8 -0.691 -0.686 3.045 1.00 1.24 H new ATOM 115 N ALA A 9 0.820 -1.504 0.548 1.00 0.73 N ATOM 116 CA ALA A 9 1.196 -2.721 -0.235 1.00 1.01 C ATOM 117 C ALA A 9 2.581 -2.514 -0.858 1.00 0.82 C ATOM 118 O ALA A 9 3.409 -3.407 -0.866 1.00 0.90 O ATOM 119 CB ALA A 9 0.127 -2.851 -1.323 1.00 1.42 C ATOM 0 H ALA A 9 -0.031 -1.036 0.238 1.00 0.73 H new ATOM 0 HA ALA A 9 1.244 -3.619 0.382 1.00 1.01 H new ATOM 0 HB1 ALA A 9 0.339 -3.725 -1.938 1.00 1.42 H new ATOM 0 HB2 ALA A 9 -0.853 -2.963 -0.859 1.00 1.42 H new ATOM 0 HB3 ALA A 9 0.133 -1.958 -1.948 1.00 1.42 H new ATOM 125 N GLU A 10 2.842 -1.327 -1.355 1.00 0.79 N ATOM 126 CA GLU A 10 4.178 -1.031 -1.956 1.00 1.03 C ATOM 127 C GLU A 10 5.229 -0.927 -0.846 1.00 0.79 C ATOM 128 O GLU A 10 6.358 -1.344 -1.011 1.00 0.93 O ATOM 129 CB GLU A 10 4.020 0.320 -2.661 1.00 1.41 C ATOM 130 CG GLU A 10 3.367 0.115 -4.029 1.00 1.89 C ATOM 131 CD GLU A 10 2.613 1.385 -4.434 1.00 2.17 C ATOM 132 OE1 GLU A 10 1.490 1.552 -3.988 1.00 2.70 O ATOM 133 OE2 GLU A 10 3.173 2.168 -5.184 1.00 2.47 O ATOM 0 H GLU A 10 2.183 -0.549 -1.369 1.00 0.79 H new ATOM 0 HA GLU A 10 4.500 -1.810 -2.647 1.00 1.03 H new ATOM 0 HB2 GLU A 10 3.411 0.989 -2.053 1.00 1.41 H new ATOM 0 HB3 GLU A 10 4.994 0.795 -2.780 1.00 1.41 H new ATOM 0 HG2 GLU A 10 4.127 -0.122 -4.774 1.00 1.89 H new ATOM 0 HG3 GLU A 10 2.681 -0.731 -3.993 1.00 1.89 H new ATOM 140 N GLU A 11 4.854 -0.384 0.289 1.00 0.65 N ATOM 141 CA GLU A 11 5.817 -0.259 1.426 1.00 0.89 C ATOM 142 C GLU A 11 6.115 -1.647 2.002 1.00 0.63 C ATOM 143 O GLU A 11 7.214 -1.923 2.444 1.00 0.77 O ATOM 144 CB GLU A 11 5.099 0.618 2.459 1.00 1.28 C ATOM 145 CG GLU A 11 6.124 1.257 3.402 1.00 1.74 C ATOM 146 CD GLU A 11 6.619 2.580 2.809 1.00 2.29 C ATOM 147 OE1 GLU A 11 6.011 3.599 3.094 1.00 2.95 O ATOM 148 OE2 GLU A 11 7.596 2.552 2.078 1.00 2.70 O ATOM 0 H GLU A 11 3.919 -0.021 0.475 1.00 0.65 H new ATOM 0 HA GLU A 11 6.771 0.175 1.126 1.00 0.89 H new ATOM 0 HB2 GLU A 11 4.524 1.394 1.954 1.00 1.28 H new ATOM 0 HB3 GLU A 11 4.391 0.017 3.030 1.00 1.28 H new ATOM 0 HG2 GLU A 11 5.674 1.432 4.379 1.00 1.74 H new ATOM 0 HG3 GLU A 11 6.964 0.579 3.555 1.00 1.74 H new ATOM 155 N LEU A 12 5.138 -2.522 1.984 1.00 0.56 N ATOM 156 CA LEU A 12 5.339 -3.905 2.512 1.00 0.88 C ATOM 157 C LEU A 12 6.368 -4.647 1.654 1.00 0.73 C ATOM 158 O LEU A 12 7.303 -5.234 2.160 1.00 0.91 O ATOM 159 CB LEU A 12 3.967 -4.576 2.396 1.00 1.23 C ATOM 160 CG LEU A 12 3.097 -4.192 3.595 1.00 1.62 C ATOM 161 CD1 LEU A 12 1.723 -4.853 3.461 1.00 2.19 C ATOM 162 CD2 LEU A 12 3.764 -4.666 4.891 1.00 2.30 C ATOM 0 H LEU A 12 4.203 -2.334 1.623 1.00 0.56 H new ATOM 0 HA LEU A 12 5.710 -3.908 3.537 1.00 0.88 H new ATOM 0 HB2 LEU A 12 3.480 -4.271 1.470 1.00 1.23 H new ATOM 0 HB3 LEU A 12 4.084 -5.659 2.353 1.00 1.23 H new ATOM 0 HG LEU A 12 2.981 -3.109 3.623 1.00 1.62 H new ATOM 0 HD11 LEU A 12 1.103 -4.580 4.315 1.00 2.19 H new ATOM 0 HD12 LEU A 12 1.245 -4.515 2.542 1.00 2.19 H new ATOM 0 HD13 LEU A 12 1.842 -5.936 3.431 1.00 2.19 H new ATOM 0 HD21 LEU A 12 3.142 -4.391 5.742 1.00 2.30 H new ATOM 0 HD22 LEU A 12 3.883 -5.749 4.864 1.00 2.30 H new ATOM 0 HD23 LEU A 12 4.742 -4.196 4.990 1.00 2.30 H new ATOM 174 N ALA A 13 6.200 -4.611 0.355 1.00 0.67 N ATOM 175 CA ALA A 13 7.170 -5.301 -0.554 1.00 0.98 C ATOM 176 C ALA A 13 8.493 -4.525 -0.597 1.00 0.84 C ATOM 177 O ALA A 13 9.553 -5.097 -0.768 1.00 1.05 O ATOM 178 CB ALA A 13 6.502 -5.292 -1.929 1.00 1.36 C ATOM 0 H ALA A 13 5.432 -4.133 -0.117 1.00 0.67 H new ATOM 0 HA ALA A 13 7.401 -6.313 -0.220 1.00 0.98 H new ATOM 0 HB1 ALA A 13 7.153 -5.782 -2.653 1.00 1.36 H new ATOM 0 HB2 ALA A 13 5.553 -5.825 -1.876 1.00 1.36 H new ATOM 0 HB3 ALA A 13 6.323 -4.263 -2.240 1.00 1.36 H new ATOM 184 N LYS A 14 8.429 -3.225 -0.439 1.00 0.74 N ATOM 185 CA LYS A 14 9.664 -2.388 -0.461 1.00 1.06 C ATOM 186 C LYS A 14 10.101 -2.074 0.982 1.00 1.05 C ATOM 187 O LYS A 14 10.254 -0.930 1.365 1.00 1.53 O ATOM 188 CB LYS A 14 9.241 -1.118 -1.212 1.00 1.45 C ATOM 189 CG LYS A 14 10.407 -0.128 -1.295 1.00 2.00 C ATOM 190 CD LYS A 14 10.002 1.186 -0.618 1.00 2.62 C ATOM 191 CE LYS A 14 8.824 1.819 -1.373 1.00 2.78 C ATOM 192 NZ LYS A 14 9.435 2.804 -2.313 1.00 3.58 N ATOM 0 H LYS A 14 7.563 -2.705 -0.294 1.00 0.74 H new ATOM 0 HA LYS A 14 10.513 -2.875 -0.940 1.00 1.06 H new ATOM 0 HB2 LYS A 14 8.905 -1.377 -2.216 1.00 1.45 H new ATOM 0 HB3 LYS A 14 8.397 -0.652 -0.704 1.00 1.45 H new ATOM 0 HG2 LYS A 14 11.289 -0.545 -0.809 1.00 2.00 H new ATOM 0 HG3 LYS A 14 10.673 0.053 -2.337 1.00 2.00 H new ATOM 0 HD2 LYS A 14 9.723 1.000 0.419 1.00 2.62 H new ATOM 0 HD3 LYS A 14 10.848 1.874 -0.603 1.00 2.62 H new ATOM 0 HE2 LYS A 14 8.253 1.064 -1.913 1.00 2.78 H new ATOM 0 HE3 LYS A 14 8.135 2.309 -0.685 1.00 2.78 H new ATOM 0 HZ1 LYS A 14 8.685 3.273 -2.860 1.00 3.58 H new ATOM 0 HZ2 LYS A 14 9.966 3.516 -1.773 1.00 3.58 H new ATOM 0 HZ3 LYS A 14 10.080 2.310 -2.962 1.00 3.58 H new ATOM 206 N SER A 15 10.296 -3.090 1.785 1.00 0.86 N ATOM 207 CA SER A 15 10.720 -2.863 3.203 1.00 1.22 C ATOM 208 C SER A 15 12.029 -3.609 3.498 1.00 1.64 C ATOM 209 O SER A 15 12.918 -3.000 4.074 1.00 2.15 O ATOM 210 CB SER A 15 9.576 -3.422 4.055 1.00 1.58 C ATOM 211 OG SER A 15 8.902 -2.348 4.703 1.00 2.27 O ATOM 212 OXT SER A 15 12.121 -4.776 3.146 1.00 2.22 O ATOM 0 H SER A 15 10.180 -4.068 1.521 1.00 0.86 H new ATOM 0 HA SER A 15 10.906 -1.810 3.412 1.00 1.22 H new ATOM 0 HB2 SER A 15 8.879 -3.978 3.428 1.00 1.58 H new ATOM 0 HB3 SER A 15 9.966 -4.121 4.795 1.00 1.58 H new ATOM 0 HG SER A 15 8.205 -1.995 4.112 1.00 2.27 H new TER 218 SER A 15 END