USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 23-AUG-95 1DEP TITLE MEMBRANE PROTEIN, NMR, 1 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: T345-359; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: THE PEPTIDE T345-359 REPRESENTS THE FOURTH COMPND 6 INTRACELLULAR LOOP OF THE BETA-ADRENOCEPTOR FROM TURKEY SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MELEAGRIS GALLOPAVO; SOURCE 3 ORGANISM_COMMON: TURKEY; SOURCE 4 ORGANISM_TAXID: 9103 KEYWDS BETA-ADRENOCEPTOR, MICELLE-BOUND PEPTIDE, MEMBRANE PROTEIN EXPDTA SOLUTION NMR AUTHOR H.JUNG,K.D.SCHNACKERZ REVDAT 2 24-FEB-09 1DEP 1 VERSN REVDAT 1 14-OCT-96 1DEP 0 JRNL AUTH H.JUNG,R.WINDHABER,D.PALM,K.D.SCHNACKERZ JRNL TITL NMR AND CIRCULAR DICHROISM STUDIES OF SYNTHETIC JRNL TITL 2 PEPTIDES DERIVED FROM THE THIRD INTRACELLULAR LOOP JRNL TITL 3 OF THE BETA-ADRENOCEPTOR. JRNL REF FEBS LETT. V. 358 133 1995 JRNL REFN ISSN 0014-5793 JRNL PMID 7828722 JRNL DOI 10.1016/0014-5793(94)01409-T REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH G.MUNCH,C.DEES,M.HEKMAN,D.PALM REMARK 1 TITL MULTISITE CONTACTS INVOLVED IN COUPLING OF THE REMARK 1 TITL 2 BETA-ADRENERGIC RECEPTOR WITH THE STIMULATORY REMARK 1 TITL 3 GUANINE-NUCLEOTIDE-BINDING REGULATORY PROTEIN. REMARK 1 TITL 4 STRUCTURAL AND FUNCTIONAL STUDIES BY REMARK 1 TITL 5 BETA-RECEPTOR-SITE-SPECIFIC SYNTHETIC PEPTIDES REMARK 1 REF EUR.J.BIOCHEM. V. 198 357 1991 REMARK 1 REFN ISSN 0014-2956 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : EREF REMARK 3 AUTHORS : JACK,LEVITT REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1DEP 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: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 1 NE - CZ - NH2 ANGL. DEV. = -6.5 DEGREES REMARK 500 ARG A 6 NE - CZ - NH2 ANGL. DEV. = -6.2 DEGREES REMARK 500 ARG A 11 NE - CZ - NH2 ANGL. DEV. = -5.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 1 0.16 SIDE_CHAIN REMARK 500 ARG A 6 0.12 SIDE_CHAIN REMARK 500 ARG A 11 0.12 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 PHE A 9 -10.53 REMARK 500 REMARK 500 REMARK: NULL DBREF 1DEP A 1 15 UNP P07700 ADRB1_MELGA 345 359 SEQRES 1 A 15 ARG SER PRO ASP PHE ARG LYS ALA PHE LYS ARG LEU LEU SEQRES 2 A 15 CYS PHE HELIX 1 1 PRO A 3 LEU A 13 1 11 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 ARG N :NH3+ 135:sc= 0.028 (180deg=0) USER MOD Single : A 2 SER OG : rot 51:sc= 0.569 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 19.328 -6.337 12.747 1.00 0.00 N ATOM 2 CA ARG A 1 18.147 -5.524 13.067 1.00 0.00 C ATOM 3 C ARG A 1 16.929 -5.883 12.229 1.00 0.00 C ATOM 4 O ARG A 1 17.033 -6.751 11.317 1.00 0.00 O ATOM 5 CB ARG A 1 18.479 -4.019 12.908 1.00 0.00 C ATOM 6 CG ARG A 1 18.600 -3.138 14.202 1.00 0.00 C ATOM 7 CD ARG A 1 19.650 -3.542 15.279 1.00 0.00 C ATOM 8 NE ARG A 1 19.168 -4.813 15.829 1.00 0.00 N ATOM 9 CZ ARG A 1 18.242 -4.879 16.787 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.720 -3.761 17.308 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.447 -5.934 16.691 1.00 0.00 N ATOM 0 H1 ARG A 1 20.163 -5.722 12.674 1.00 0.00 H new ATOM 0 H2 ARG A 1 19.480 -7.040 13.499 1.00 0.00 H new ATOM 0 H3 ARG A 1 19.178 -6.826 11.841 1.00 0.00 H new ATOM 0 HA ARG A 1 17.888 -5.740 14.103 1.00 0.00 H new ATOM 0 HB2 ARG A 1 19.422 -3.943 12.366 1.00 0.00 H new ATOM 0 HB3 ARG A 1 17.710 -3.575 12.275 1.00 0.00 H new ATOM 0 HG2 ARG A 1 18.821 -2.118 13.889 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.622 -3.119 14.683 1.00 0.00 H new ATOM 0 HD2 ARG A 1 20.641 -3.654 14.840 1.00 0.00 H new ATOM 0 HD3 ARG A 1 19.729 -2.782 16.056 1.00 0.00 H new ATOM 0 HE ARG A 1 19.557 -5.683 15.464 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.030 -2.849 16.973 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.012 -3.822 18.040 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.577 -6.603 15.932 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.705 -6.077 17.376 1.00 0.00 H new ATOM 27 N SER A 2 15.823 -5.210 12.499 1.00 0.00 N ATOM 28 CA SER A 2 14.601 -5.412 11.696 1.00 0.00 C ATOM 29 C SER A 2 13.966 -4.159 11.078 1.00 0.00 C ATOM 30 O SER A 2 12.918 -3.661 11.565 1.00 0.00 O ATOM 31 CB SER A 2 13.561 -6.239 12.460 1.00 0.00 C ATOM 32 OG SER A 2 13.040 -5.502 13.586 1.00 0.00 O ATOM 0 H SER A 2 15.733 -4.528 13.252 1.00 0.00 H new ATOM 0 HA SER A 2 14.958 -5.971 10.831 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.745 -6.512 11.791 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.013 -7.168 12.807 1.00 0.00 H new ATOM 0 HG SER A 2 12.748 -4.615 13.289 1.00 0.00 H new ATOM 38 N PRO A 3 14.643 -3.594 10.092 1.00 0.00 N ATOM 39 CA PRO A 3 14.205 -2.321 9.503 1.00 0.00 C ATOM 40 C PRO A 3 12.970 -2.524 8.638 1.00 0.00 C ATOM 41 O PRO A 3 12.077 -1.631 8.621 1.00 0.00 O ATOM 42 CB PRO A 3 15.331 -1.815 8.592 1.00 0.00 C ATOM 43 CG PRO A 3 16.390 -2.922 8.545 1.00 0.00 C ATOM 44 CD PRO A 3 15.895 -4.057 9.455 1.00 0.00 C ATOM 0 HA PRO A 3 13.974 -1.617 10.303 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.953 -1.599 7.593 1.00 0.00 H new ATOM 0 HB3 PRO A 3 15.756 -0.889 8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.530 -3.279 7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 3 17.355 -2.547 8.886 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.720 -4.964 8.877 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.644 -4.299 10.209 1.00 0.00 H new ATOM 52 N ASP A 4 12.969 -3.634 7.907 1.00 0.00 N ATOM 53 CA ASP A 4 11.883 -3.997 6.994 1.00 0.00 C ATOM 54 C ASP A 4 10.555 -4.091 7.719 1.00 0.00 C ATOM 55 O ASP A 4 9.548 -3.528 7.218 1.00 0.00 O ATOM 56 CB ASP A 4 12.146 -5.328 6.270 1.00 0.00 C ATOM 57 CG ASP A 4 13.098 -5.073 5.103 1.00 0.00 C ATOM 58 OD1 ASP A 4 14.209 -4.508 5.296 1.00 0.00 O ATOM 59 OD2 ASP A 4 12.746 -5.366 3.922 1.00 0.00 O ATOM 0 H ASP A 4 13.728 -4.315 7.930 1.00 0.00 H new ATOM 0 HA ASP A 4 11.840 -3.199 6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.579 -6.053 6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 4 11.210 -5.752 5.908 1.00 0.00 H new ATOM 64 N PHE A 5 10.590 -4.709 8.878 1.00 0.00 N ATOM 65 CA PHE A 5 9.378 -4.870 9.695 1.00 0.00 C ATOM 66 C PHE A 5 8.828 -3.530 10.136 1.00 0.00 C ATOM 67 O PHE A 5 7.598 -3.300 9.977 1.00 0.00 O ATOM 68 CB PHE A 5 9.628 -5.748 10.928 1.00 0.00 C ATOM 69 CG PHE A 5 9.911 -7.192 10.504 1.00 0.00 C ATOM 70 CD1 PHE A 5 9.158 -7.789 9.513 1.00 0.00 C ATOM 71 CD2 PHE A 5 10.930 -7.895 11.105 1.00 0.00 C ATOM 72 CE1 PHE A 5 9.429 -9.092 9.122 1.00 0.00 C ATOM 73 CE2 PHE A 5 11.209 -9.193 10.717 1.00 0.00 C ATOM 74 CZ PHE A 5 10.459 -9.795 9.725 1.00 0.00 C ATOM 0 H PHE A 5 11.433 -5.111 9.287 1.00 0.00 H new ATOM 0 HA PHE A 5 8.644 -5.367 9.060 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.472 -5.357 11.496 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.759 -5.719 11.586 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.356 -7.240 9.041 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.516 -7.430 11.884 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.837 -9.558 8.348 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.014 -9.736 11.190 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.675 -10.809 9.421 1.00 0.00 H new ATOM 84 N ARG A 6 9.732 -2.661 10.537 1.00 0.00 N ATOM 85 CA ARG A 6 9.327 -1.313 10.937 1.00 0.00 C ATOM 86 C ARG A 6 8.735 -0.563 9.769 1.00 0.00 C ATOM 87 O ARG A 6 7.690 0.112 9.959 1.00 0.00 O ATOM 88 CB ARG A 6 10.478 -0.459 11.451 1.00 0.00 C ATOM 89 CG ARG A 6 10.849 -0.795 12.896 1.00 0.00 C ATOM 90 CD ARG A 6 11.957 0.167 13.331 1.00 0.00 C ATOM 91 NE ARG A 6 11.373 1.403 13.890 1.00 0.00 N ATOM 92 CZ ARG A 6 12.096 2.494 14.159 1.00 0.00 C ATOM 93 NH1 ARG A 6 13.429 2.402 14.126 1.00 0.00 N ATOM 94 NH2 ARG A 6 11.547 3.297 15.054 1.00 0.00 N ATOM 0 H ARG A 6 10.733 -2.849 10.597 1.00 0.00 H new ATOM 0 HA ARG A 6 8.604 -1.467 11.738 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.349 -0.604 10.812 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.205 0.594 11.384 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.980 -0.696 13.546 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.188 -1.828 12.973 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.592 -0.312 14.076 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.592 0.410 12.479 1.00 0.00 H new ATOM 0 HE ARG A 6 10.371 1.425 14.080 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.873 1.512 13.899 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.002 3.221 14.328 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.648 3.056 15.472 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.022 4.157 15.327 1.00 0.00 H new ATOM 108 N LYS A 7 9.364 -0.756 8.627 1.00 0.00 N ATOM 109 CA LYS A 7 8.891 -0.112 7.414 1.00 0.00 C ATOM 110 C LYS A 7 7.515 -0.615 7.051 1.00 0.00 C ATOM 111 O LYS A 7 6.701 0.210 6.599 1.00 0.00 O ATOM 112 CB LYS A 7 9.777 -0.333 6.189 1.00 0.00 C ATOM 113 CG LYS A 7 10.089 1.014 5.511 1.00 0.00 C ATOM 114 CD LYS A 7 11.152 1.823 6.288 1.00 0.00 C ATOM 115 CE LYS A 7 12.474 1.935 5.502 1.00 0.00 C ATOM 116 NZ LYS A 7 13.506 1.057 6.057 1.00 0.00 N ATOM 0 H LYS A 7 10.190 -1.343 8.511 1.00 0.00 H new ATOM 0 HA LYS A 7 8.898 0.951 7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.704 -0.823 6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.277 -0.997 5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.441 0.835 4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.174 1.600 5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.768 2.821 6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.340 1.346 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.300 1.678 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.824 2.967 5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.381 1.158 5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.689 1.319 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.181 0.070 6.015 1.00 0.00 H new ATOM 130 N ALA A 8 7.337 -1.909 7.172 1.00 0.00 N ATOM 131 CA ALA A 8 6.039 -2.491 6.873 1.00 0.00 C ATOM 132 C ALA A 8 5.031 -1.986 7.881 1.00 0.00 C ATOM 133 O ALA A 8 3.996 -1.497 7.425 1.00 0.00 O ATOM 134 CB ALA A 8 5.989 -4.025 6.903 1.00 0.00 C ATOM 0 H ALA A 8 8.054 -2.571 7.468 1.00 0.00 H new ATOM 0 HA ALA A 8 5.817 -2.187 5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.979 -4.361 6.667 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.686 -4.426 6.167 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.266 -4.379 7.896 1.00 0.00 H new ATOM 140 N PHE A 9 5.407 -1.847 9.119 1.00 0.00 N ATOM 141 CA PHE A 9 4.475 -1.214 10.057 1.00 0.00 C ATOM 142 C PHE A 9 4.149 0.224 9.667 1.00 0.00 C ATOM 143 O PHE A 9 2.954 0.543 9.451 1.00 0.00 O ATOM 144 CB PHE A 9 4.969 -1.262 11.509 1.00 0.00 C ATOM 145 CG PHE A 9 3.891 -0.689 12.444 1.00 0.00 C ATOM 146 CD1 PHE A 9 2.583 -1.134 12.368 1.00 0.00 C ATOM 147 CD2 PHE A 9 4.231 0.274 13.370 1.00 0.00 C ATOM 148 CE1 PHE A 9 1.621 -0.618 13.220 1.00 0.00 C ATOM 149 CE2 PHE A 9 3.276 0.788 14.226 1.00 0.00 C ATOM 150 CZ PHE A 9 1.971 0.342 14.152 1.00 0.00 C ATOM 0 H PHE A 9 6.303 -2.141 9.507 1.00 0.00 H new ATOM 0 HA PHE A 9 3.560 -1.804 9.995 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.199 -2.289 11.791 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.891 -0.690 11.608 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.312 -1.886 11.642 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.250 0.629 13.427 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.600 -0.964 13.157 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.550 1.538 14.953 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.224 0.743 14.822 1.00 0.00 H new ATOM 160 N LYS A 10 5.163 0.910 9.207 1.00 0.00 N ATOM 161 CA LYS A 10 4.995 2.246 8.622 1.00 0.00 C ATOM 162 C LYS A 10 4.077 2.252 7.403 1.00 0.00 C ATOM 163 O LYS A 10 3.088 3.033 7.365 1.00 0.00 O ATOM 164 CB LYS A 10 6.366 2.838 8.268 1.00 0.00 C ATOM 165 CG LYS A 10 6.236 4.280 7.730 1.00 0.00 C ATOM 166 CD LYS A 10 5.896 5.309 8.829 1.00 0.00 C ATOM 167 CE LYS A 10 5.835 6.734 8.254 1.00 0.00 C ATOM 168 NZ LYS A 10 6.245 7.699 9.274 1.00 0.00 N ATOM 0 H LYS A 10 6.127 0.576 9.220 1.00 0.00 H new ATOM 0 HA LYS A 10 4.510 2.867 9.375 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.005 2.834 9.151 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.852 2.212 7.520 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.171 4.567 7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.461 4.307 6.964 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.939 5.056 9.285 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.646 5.264 9.618 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.486 6.813 7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.823 6.956 7.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.202 8.660 8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.607 7.631 10.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.218 7.492 9.576 1.00 0.00 H new ATOM 182 N ARG A 11 4.291 1.276 6.570 1.00 0.00 N ATOM 183 CA ARG A 11 3.563 1.001 5.334 1.00 0.00 C ATOM 184 C ARG A 11 2.109 0.672 5.617 1.00 0.00 C ATOM 185 O ARG A 11 1.205 1.341 5.061 1.00 0.00 O ATOM 186 CB ARG A 11 4.264 -0.132 4.551 1.00 0.00 C ATOM 187 CG ARG A 11 3.474 -0.546 3.289 1.00 0.00 C ATOM 188 CD ARG A 11 4.282 -1.323 2.236 1.00 0.00 C ATOM 189 NE ARG A 11 4.187 -0.424 1.093 1.00 0.00 N ATOM 190 CZ ARG A 11 3.516 -0.660 -0.015 1.00 0.00 C ATOM 191 NH1 ARG A 11 2.779 -1.761 -0.102 1.00 0.00 N ATOM 192 NH2 ARG A 11 3.134 0.422 -0.675 1.00 0.00 N ATOM 0 H ARG A 11 5.030 0.593 6.735 1.00 0.00 H new ATOM 0 HA ARG A 11 3.570 1.898 4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.263 0.193 4.261 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.387 -0.998 5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.625 -1.157 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.069 0.352 2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.314 -1.487 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.852 -2.303 2.027 1.00 0.00 H new ATOM 0 HE ARG A 11 4.683 0.465 1.157 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.738 -2.411 0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.254 -1.957 -0.954 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.365 1.348 -0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.609 0.330 -1.545 1.00 0.00 H new ATOM 206 N LEU A 12 1.943 -0.146 6.608 1.00 0.00 N ATOM 207 CA LEU A 12 0.665 -0.667 7.079 1.00 0.00 C ATOM 208 C LEU A 12 -0.158 0.470 7.652 1.00 0.00 C ATOM 209 O LEU A 12 -1.357 0.607 7.290 1.00 0.00 O ATOM 210 CB LEU A 12 0.894 -1.763 8.136 1.00 0.00 C ATOM 211 CG LEU A 12 0.867 -3.189 7.536 1.00 0.00 C ATOM 212 CD1 LEU A 12 -0.470 -3.458 6.837 1.00 0.00 C ATOM 213 CD2 LEU A 12 2.052 -3.565 6.620 1.00 0.00 C ATOM 0 H LEU A 12 2.731 -0.498 7.152 1.00 0.00 H new ATOM 0 HA LEU A 12 0.122 -1.112 6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.855 -1.597 8.623 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.128 -1.684 8.907 1.00 0.00 H new ATOM 0 HG LEU A 12 0.981 -3.845 8.399 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.467 -4.466 6.422 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.283 -3.364 7.557 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.612 -2.735 6.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.924 -4.586 6.260 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.087 -2.882 5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.983 -3.493 7.182 1.00 0.00 H new ATOM 225 N LEU A 13 0.546 1.341 8.351 1.00 0.00 N ATOM 226 CA LEU A 13 -0.046 2.544 8.938 1.00 0.00 C ATOM 227 C LEU A 13 -0.606 3.448 7.861 1.00 0.00 C ATOM 228 O LEU A 13 -1.771 3.905 8.005 1.00 0.00 O ATOM 229 CB LEU A 13 0.965 3.342 9.769 1.00 0.00 C ATOM 230 CG LEU A 13 1.394 2.576 11.021 1.00 0.00 C ATOM 231 CD1 LEU A 13 2.657 3.187 11.652 1.00 0.00 C ATOM 232 CD2 LEU A 13 0.219 2.362 11.992 1.00 0.00 C ATOM 0 H LEU A 13 1.545 1.241 8.532 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.846 2.203 9.595 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.841 3.566 9.160 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.526 4.297 10.058 1.00 0.00 H new ATOM 0 HG LEU A 13 1.690 1.569 10.726 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.933 2.617 12.539 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.475 3.156 10.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.460 4.222 11.932 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.566 1.814 12.868 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.177 3.329 12.302 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.565 1.791 11.494 1.00 0.00 H new ATOM 244 N CYS A 14 0.123 3.551 6.768 1.00 0.00 N ATOM 245 CA CYS A 14 -0.315 4.400 5.650 1.00 0.00 C ATOM 246 C CYS A 14 -1.570 3.881 4.972 1.00 0.00 C ATOM 247 O CYS A 14 -2.523 4.673 4.737 1.00 0.00 O ATOM 248 CB CYS A 14 0.792 4.613 4.611 1.00 0.00 C ATOM 249 SG CYS A 14 0.945 6.298 3.985 1.00 0.00 S ATOM 0 H CYS A 14 1.010 3.070 6.619 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.554 5.364 6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.744 4.319 5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.611 3.945 3.769 1.00 0.00 H new ATOM 0 HG CYS A 14 1.912 6.353 3.118 1.00 0.00 H new ATOM 255 N PHE A 15 -1.618 2.569 4.827 1.00 0.00 N ATOM 256 CA PHE A 15 -2.802 1.876 4.276 1.00 0.00 C ATOM 257 C PHE A 15 -4.034 2.015 5.158 1.00 0.00 C ATOM 258 O PHE A 15 -5.111 2.428 4.651 1.00 0.00 O ATOM 259 CB PHE A 15 -2.535 0.373 4.046 1.00 0.00 C ATOM 260 CG PHE A 15 -1.702 0.126 2.779 1.00 0.00 C ATOM 261 CD1 PHE A 15 -2.321 -0.030 1.559 1.00 0.00 C ATOM 262 CD2 PHE A 15 -0.334 0.084 2.862 1.00 0.00 C ATOM 263 CE1 PHE A 15 -1.556 -0.221 0.416 1.00 0.00 C ATOM 264 CE2 PHE A 15 0.429 -0.100 1.726 1.00 0.00 C ATOM 265 CZ PHE A 15 -0.181 -0.251 0.502 1.00 0.00 C ATOM 266 OXT PHE A 15 -3.939 1.928 6.409 1.00 0.00 O ATOM 0 H PHE A 15 -0.852 1.945 5.081 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.997 2.367 3.322 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.013 -0.039 4.910 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.485 -0.156 3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.399 -0.004 1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.149 0.195 3.821 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.039 -0.346 -0.542 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.506 -0.125 1.798 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.415 -0.392 -0.387 1.00 0.00 H new TER 276 PHE A 15 END