USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) HEADER SIGNALING PROTEIN 13-JAN-00 1DU1 TITLE PEPTIDE FRAGMENT THR671-LEU690 OF THE RABBIT SKELETAL TITLE 2 DIHYDROPYRIDINE RECEPTOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: SKELETAL DIHYDROPYRIDINE RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: II-III LOOP REGION, FRAGMENT THR671-LEU690 A1; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. SOURCE 4 THE SEQUENCE OF THIS PEPTIDE NATURALLY OCCURS IN RABBIT SOURCE 5 (ORYCTOLAGUS CUNICULUS) KEYWDS DIHYDROPYRIDINE RECEPTOR, RYANODINE RECEPTOR, NMR STRUCTURE, KEYWDS 2 SIGNALING PROTEIN EXPDTA SOLUTION NMR AUTHOR M.CASAROTTO,A.DULHUNTY REVDAT 3 24-FEB-09 1DU1 1 VERSN REVDAT 2 01-APR-03 1DU1 1 JRNL REVDAT 1 19-JUL-00 1DU1 0 JRNL AUTH M.G.CASAROTTO,F.GIBSON,S.M.PACE,S.M.CURTIS, JRNL AUTH 2 M.MULCAIR,A.F.DULHUNTY JRNL TITL A STRUCTURAL REQUIREMENT FOR ACTIVATION OF JRNL TITL 2 SKELETAL RYANODINE RECEPTORS BY PEPTIDES OF THE JRNL TITL 3 DIHYDROPYRIDINE RECEPTOR II-III LOOP. JRNL REF J.BIOL.CHEM. V. 275 11631 2000 JRNL REFN ISSN 0021-9258 JRNL PMID 10766780 JRNL DOI 10.1074/JBC.275.16.11631 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.F.DULHUNTY,D.R.LAVER,E.M.GALLANT,M.G.CASAROTTO, REMARK 1 AUTH 2 S.M.PACE,S.CURTIS,S.PACE,S.CURTIS,M.MULCAIR REMARK 1 TITL ACTIVATION AND INHIBITION OF SKELETAL RYR CHANNELS REMARK 1 TITL 2 BY A PART OF THE SKELETAL DHPR II-III LOOP: REMARK 1 TITL 3 EFFECTS OF DHPR SER687 AND FKBP12 REMARK 1 REF BIOPHYS.J. V. 77 189 1999 REMARK 1 REFN ISSN 0006-3495 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: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 223 RESTRAINTS, 212 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 7 REMARK 3 DIHEDRAL ANGLE RESTRAINTS AND 4 DISTANCE CONSTRAINTS DERIVED REMARK 3 FROM HYDROGEN BONDS REMARK 4 REMARK 4 1DU1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JAN-00. REMARK 100 THE RCSB ID CODE IS RCSB010366. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 4 MM PEPTIDE, NO BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : 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 DETERNINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ALA A 8 33.95 -91.80 REMARK 500 GLU A 9 -35.24 -163.72 REMARK 500 GLU A 10 37.14 -75.37 REMARK 500 ARG A 13 53.78 35.64 REMARK 500 ARG A 14 61.54 -62.77 REMARK 500 LYS A 15 92.41 51.38 REMARK 500 MET A 16 177.86 -48.18 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 13 0.18 SIDE_CHAIN REMARK 500 ARG A 14 0.17 SIDE_CHAIN REMARK 500 ARG A 18 0.21 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1DU1 A 1 20 UNP P07293 CAC1S_RABIT 671 690 SEQRES 1 A 20 THR SER ALA GLN LYS ALA LYS ALA GLU GLU ARG LYS ARG SEQRES 2 A 20 ARG LYS MET SER ARG GLY LEU HELIX 1 1 THR A 1 ALA A 8 1 8 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 1 THR OG1 : rot 170:sc= -2.48! USER MOD Set 1.2: A 4 GLN : amide:sc= -0.0356 X(o=-2.5,f=-2.5) USER MOD Single : A 1 THR N :NH3+ -143:sc= -0.163 (180deg=-2.49!) USER MOD Single : A 2 SER OG : rot 180:sc= 0.134 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -129:sc= -0.0577 (180deg=-0.523) USER MOD Single : A 16 MET CE :methyl -157:sc= -0.256 (180deg=-0.471) USER MOD Single : A 17 SER OG : rot -59:sc= 0.361 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.700 -9.286 -9.888 1.00 3.05 N ATOM 2 CA THR A 1 6.418 -9.657 -8.635 1.00 3.09 C ATOM 3 C THR A 1 5.549 -9.342 -7.415 1.00 2.89 C ATOM 4 O THR A 1 4.527 -8.693 -7.519 1.00 2.56 O ATOM 5 CB THR A 1 7.681 -8.796 -8.632 1.00 3.07 C ATOM 6 OG1 THR A 1 7.316 -7.423 -8.632 1.00 2.71 O ATOM 7 CG2 THR A 1 8.516 -9.104 -9.876 1.00 3.41 C ATOM 0 H1 THR A 1 5.912 -9.984 -10.629 1.00 3.05 H new ATOM 0 H2 THR A 1 4.676 -9.270 -9.709 1.00 3.05 H new ATOM 0 H3 THR A 1 6.011 -8.344 -10.201 1.00 3.05 H new ATOM 0 HA THR A 1 6.651 -10.721 -8.592 1.00 3.09 H new ATOM 0 HB THR A 1 8.268 -9.017 -7.741 1.00 3.07 H new ATOM 0 HG1 THR A 1 8.111 -6.873 -8.468 1.00 2.71 H new ATOM 0 HG21 THR A 1 9.416 -8.489 -9.872 1.00 3.41 H new ATOM 0 HG22 THR A 1 8.796 -10.157 -9.874 1.00 3.41 H new ATOM 0 HG23 THR A 1 7.932 -8.886 -10.770 1.00 3.41 H new ATOM 17 N SER A 2 5.948 -9.795 -6.258 1.00 3.33 N ATOM 18 CA SER A 2 5.144 -9.520 -5.032 1.00 3.40 C ATOM 19 C SER A 2 5.053 -8.012 -4.786 1.00 2.91 C ATOM 20 O SER A 2 3.984 -7.468 -4.591 1.00 2.65 O ATOM 21 CB SER A 2 5.906 -10.203 -3.898 1.00 4.23 C ATOM 22 OG SER A 2 6.706 -11.249 -4.433 1.00 4.55 O ATOM 0 H SER A 2 6.795 -10.343 -6.108 1.00 3.33 H new ATOM 0 HA SER A 2 4.122 -9.889 -5.117 1.00 3.40 H new ATOM 0 HB2 SER A 2 6.534 -9.479 -3.378 1.00 4.23 H new ATOM 0 HB3 SER A 2 5.207 -10.603 -3.164 1.00 4.23 H new ATOM 0 HG SER A 2 7.198 -11.688 -3.708 1.00 4.55 H new ATOM 28 N ALA A 3 6.167 -7.331 -4.792 1.00 3.00 N ATOM 29 CA ALA A 3 6.145 -5.865 -4.558 1.00 2.94 C ATOM 30 C ALA A 3 5.305 -5.176 -5.632 1.00 2.25 C ATOM 31 O ALA A 3 4.522 -4.290 -5.353 1.00 2.14 O ATOM 32 CB ALA A 3 7.606 -5.425 -4.653 1.00 3.52 C ATOM 0 H ALA A 3 7.092 -7.731 -4.950 1.00 3.00 H new ATOM 0 HA ALA A 3 5.706 -5.606 -3.595 1.00 2.94 H new ATOM 0 HB1 ALA A 3 7.673 -4.349 -4.491 1.00 3.52 H new ATOM 0 HB2 ALA A 3 8.192 -5.944 -3.895 1.00 3.52 H new ATOM 0 HB3 ALA A 3 7.996 -5.668 -5.642 1.00 3.52 H new ATOM 38 N GLN A 4 5.465 -5.580 -6.859 1.00 2.01 N ATOM 39 CA GLN A 4 4.687 -4.960 -7.957 1.00 1.86 C ATOM 40 C GLN A 4 3.191 -5.075 -7.668 1.00 1.57 C ATOM 41 O GLN A 4 2.418 -4.182 -7.957 1.00 1.73 O ATOM 42 CB GLN A 4 5.056 -5.760 -9.208 1.00 2.15 C ATOM 43 CG GLN A 4 6.227 -5.081 -9.920 1.00 2.90 C ATOM 44 CD GLN A 4 6.451 -5.744 -11.281 1.00 3.49 C ATOM 45 OE1 GLN A 4 7.517 -6.262 -11.549 1.00 3.83 O ATOM 46 NE2 GLN A 4 5.484 -5.750 -12.157 1.00 4.09 N ATOM 0 H GLN A 4 6.107 -6.319 -7.148 1.00 2.01 H new ATOM 0 HA GLN A 4 4.909 -3.899 -8.074 1.00 1.86 H new ATOM 0 HB2 GLN A 4 5.325 -6.780 -8.934 1.00 2.15 H new ATOM 0 HB3 GLN A 4 4.198 -5.825 -9.877 1.00 2.15 H new ATOM 0 HG2 GLN A 4 6.020 -4.019 -10.051 1.00 2.90 H new ATOM 0 HG3 GLN A 4 7.129 -5.158 -9.313 1.00 2.90 H new ATOM 0 HE21 GLN A 4 4.589 -5.315 -11.932 1.00 4.09 H new ATOM 0 HE22 GLN A 4 5.623 -6.190 -13.067 1.00 4.09 H new ATOM 55 N LYS A 5 2.781 -6.171 -7.096 1.00 1.60 N ATOM 56 CA LYS A 5 1.335 -6.356 -6.781 1.00 1.80 C ATOM 57 C LYS A 5 0.906 -5.384 -5.680 1.00 1.39 C ATOM 58 O LYS A 5 -0.248 -5.018 -5.577 1.00 1.46 O ATOM 59 CB LYS A 5 1.216 -7.801 -6.296 1.00 2.44 C ATOM 60 CG LYS A 5 -0.258 -8.147 -6.079 1.00 3.10 C ATOM 61 CD LYS A 5 -0.496 -8.464 -4.601 1.00 3.84 C ATOM 62 CE LYS A 5 -0.847 -9.946 -4.447 1.00 4.68 C ATOM 63 NZ LYS A 5 -0.604 -10.250 -3.010 1.00 5.20 N ATOM 0 H LYS A 5 3.385 -6.949 -6.832 1.00 1.60 H new ATOM 0 HA LYS A 5 0.697 -6.162 -7.643 1.00 1.80 H new ATOM 0 HB2 LYS A 5 1.656 -8.479 -7.028 1.00 2.44 H new ATOM 0 HB3 LYS A 5 1.772 -7.931 -5.367 1.00 2.44 H new ATOM 0 HG2 LYS A 5 -0.888 -7.313 -6.389 1.00 3.10 H new ATOM 0 HG3 LYS A 5 -0.536 -9.002 -6.695 1.00 3.10 H new ATOM 0 HD2 LYS A 5 0.395 -8.228 -4.019 1.00 3.84 H new ATOM 0 HD3 LYS A 5 -1.304 -7.845 -4.211 1.00 3.84 H new ATOM 0 HE2 LYS A 5 -1.885 -10.137 -4.721 1.00 4.68 H new ATOM 0 HE3 LYS A 5 -0.227 -10.568 -5.093 1.00 4.68 H new ATOM 0 HZ1 LYS A 5 -0.823 -11.250 -2.825 1.00 5.20 H new ATOM 0 HZ2 LYS A 5 0.393 -10.065 -2.780 1.00 5.20 H new ATOM 0 HZ3 LYS A 5 -1.213 -9.648 -2.420 1.00 5.20 H new ATOM 77 N ALA A 6 1.826 -4.965 -4.856 1.00 1.37 N ATOM 78 CA ALA A 6 1.472 -4.021 -3.766 1.00 1.48 C ATOM 79 C ALA A 6 0.829 -2.766 -4.354 1.00 1.25 C ATOM 80 O ALA A 6 -0.085 -2.201 -3.792 1.00 1.29 O ATOM 81 CB ALA A 6 2.799 -3.680 -3.088 1.00 2.18 C ATOM 0 H ALA A 6 2.808 -5.237 -4.893 1.00 1.37 H new ATOM 0 HA ALA A 6 0.757 -4.447 -3.062 1.00 1.48 H new ATOM 0 HB1 ALA A 6 2.621 -2.984 -2.268 1.00 2.18 H new ATOM 0 HB2 ALA A 6 3.253 -4.591 -2.698 1.00 2.18 H new ATOM 0 HB3 ALA A 6 3.471 -3.221 -3.813 1.00 2.18 H new ATOM 87 N LYS A 7 1.311 -2.325 -5.479 1.00 1.45 N ATOM 88 CA LYS A 7 0.748 -1.110 -6.108 1.00 1.94 C ATOM 89 C LYS A 7 -0.659 -1.383 -6.651 1.00 1.93 C ATOM 90 O LYS A 7 -1.499 -0.506 -6.696 1.00 2.28 O ATOM 91 CB LYS A 7 1.706 -0.777 -7.253 1.00 2.42 C ATOM 92 CG LYS A 7 3.052 -0.329 -6.680 1.00 2.86 C ATOM 93 CD LYS A 7 3.857 0.383 -7.769 1.00 3.59 C ATOM 94 CE LYS A 7 5.336 0.011 -7.637 1.00 4.30 C ATOM 95 NZ LYS A 7 5.995 0.634 -8.818 1.00 4.78 N ATOM 0 H LYS A 7 2.078 -2.761 -5.992 1.00 1.45 H new ATOM 0 HA LYS A 7 0.655 -0.289 -5.397 1.00 1.94 H new ATOM 0 HB2 LYS A 7 1.843 -1.650 -7.892 1.00 2.42 H new ATOM 0 HB3 LYS A 7 1.284 0.011 -7.877 1.00 2.42 H new ATOM 0 HG2 LYS A 7 2.895 0.339 -5.833 1.00 2.86 H new ATOM 0 HG3 LYS A 7 3.606 -1.191 -6.308 1.00 2.86 H new ATOM 0 HD2 LYS A 7 3.486 0.099 -8.754 1.00 3.59 H new ATOM 0 HD3 LYS A 7 3.733 1.462 -7.680 1.00 3.59 H new ATOM 0 HE2 LYS A 7 5.757 0.389 -6.705 1.00 4.30 H new ATOM 0 HE3 LYS A 7 5.473 -1.070 -7.633 1.00 4.30 H new ATOM 0 HZ1 LYS A 7 7.013 0.423 -8.799 1.00 4.78 H new ATOM 0 HZ2 LYS A 7 5.579 0.250 -9.690 1.00 4.78 H new ATOM 0 HZ3 LYS A 7 5.854 1.664 -8.791 1.00 4.78 H new ATOM 109 N ALA A 8 -0.919 -2.592 -7.068 1.00 1.93 N ATOM 110 CA ALA A 8 -2.256 -2.925 -7.610 1.00 2.45 C ATOM 111 C ALA A 8 -3.154 -3.440 -6.502 1.00 2.16 C ATOM 112 O ALA A 8 -4.000 -4.290 -6.699 1.00 2.70 O ATOM 113 CB ALA A 8 -2.017 -3.995 -8.675 1.00 3.13 C ATOM 0 H ALA A 8 -0.254 -3.365 -7.054 1.00 1.93 H new ATOM 0 HA ALA A 8 -2.755 -2.055 -8.037 1.00 2.45 H new ATOM 0 HB1 ALA A 8 -2.969 -4.287 -9.117 1.00 3.13 H new ATOM 0 HB2 ALA A 8 -1.363 -3.596 -9.451 1.00 3.13 H new ATOM 0 HB3 ALA A 8 -1.548 -4.866 -8.217 1.00 3.13 H new ATOM 119 N GLU A 9 -2.969 -2.916 -5.342 1.00 1.56 N ATOM 120 CA GLU A 9 -3.798 -3.340 -4.186 1.00 1.64 C ATOM 121 C GLU A 9 -3.689 -2.329 -3.041 1.00 1.43 C ATOM 122 O GLU A 9 -4.639 -2.090 -2.322 1.00 1.72 O ATOM 123 CB GLU A 9 -3.238 -4.702 -3.769 1.00 1.87 C ATOM 124 CG GLU A 9 -3.035 -4.734 -2.252 1.00 2.10 C ATOM 125 CD GLU A 9 -2.721 -6.163 -1.806 1.00 2.78 C ATOM 126 OE1 GLU A 9 -1.792 -6.741 -2.345 1.00 3.04 O ATOM 127 OE2 GLU A 9 -3.416 -6.655 -0.932 1.00 3.40 O ATOM 0 H GLU A 9 -2.271 -2.202 -5.134 1.00 1.56 H new ATOM 0 HA GLU A 9 -4.856 -3.399 -4.442 1.00 1.64 H new ATOM 0 HB2 GLU A 9 -3.922 -5.495 -4.071 1.00 1.87 H new ATOM 0 HB3 GLU A 9 -2.291 -4.887 -4.276 1.00 1.87 H new ATOM 0 HG2 GLU A 9 -2.220 -4.067 -1.970 1.00 2.10 H new ATOM 0 HG3 GLU A 9 -3.931 -4.374 -1.747 1.00 2.10 H new ATOM 134 N GLU A 10 -2.541 -1.742 -2.857 1.00 1.30 N ATOM 135 CA GLU A 10 -2.378 -0.763 -1.753 1.00 1.66 C ATOM 136 C GLU A 10 -3.047 0.563 -2.100 1.00 1.80 C ATOM 137 O GLU A 10 -2.571 1.625 -1.749 1.00 2.22 O ATOM 138 CB GLU A 10 -0.869 -0.585 -1.584 1.00 2.06 C ATOM 139 CG GLU A 10 -0.554 -0.257 -0.123 1.00 2.86 C ATOM 140 CD GLU A 10 0.873 -0.700 0.204 1.00 3.55 C ATOM 141 OE1 GLU A 10 1.557 -1.144 -0.703 1.00 4.05 O ATOM 142 OE2 GLU A 10 1.259 -0.587 1.356 1.00 3.95 O ATOM 0 H GLU A 10 -1.709 -1.899 -3.425 1.00 1.30 H new ATOM 0 HA GLU A 10 -2.847 -1.112 -0.833 1.00 1.66 H new ATOM 0 HB2 GLU A 10 -0.349 -1.495 -1.884 1.00 2.06 H new ATOM 0 HB3 GLU A 10 -0.512 0.215 -2.233 1.00 2.06 H new ATOM 0 HG2 GLU A 10 -0.663 0.813 0.052 1.00 2.86 H new ATOM 0 HG3 GLU A 10 -1.262 -0.761 0.535 1.00 2.86 H new ATOM 149 N ARG A 11 -4.163 0.506 -2.760 1.00 1.74 N ATOM 150 CA ARG A 11 -4.886 1.751 -3.102 1.00 2.18 C ATOM 151 C ARG A 11 -5.537 2.281 -1.831 1.00 2.25 C ATOM 152 O ARG A 11 -5.551 3.465 -1.560 1.00 2.60 O ATOM 153 CB ARG A 11 -5.941 1.341 -4.129 1.00 2.43 C ATOM 154 CG ARG A 11 -6.491 2.588 -4.823 1.00 3.11 C ATOM 155 CD ARG A 11 -7.432 2.171 -5.955 1.00 3.67 C ATOM 156 NE ARG A 11 -6.547 1.549 -6.979 1.00 4.09 N ATOM 157 CZ ARG A 11 -7.069 0.918 -7.996 1.00 4.95 C ATOM 158 NH1 ARG A 11 -8.347 0.652 -8.014 1.00 5.43 N ATOM 159 NH2 ARG A 11 -6.313 0.553 -8.995 1.00 5.62 N ATOM 0 H ARG A 11 -4.607 -0.355 -3.079 1.00 1.74 H new ATOM 0 HA ARG A 11 -4.241 2.532 -3.505 1.00 2.18 H new ATOM 0 HB2 ARG A 11 -5.504 0.666 -4.865 1.00 2.43 H new ATOM 0 HB3 ARG A 11 -6.749 0.799 -3.639 1.00 2.43 H new ATOM 0 HG2 ARG A 11 -7.023 3.212 -4.105 1.00 3.11 H new ATOM 0 HG3 ARG A 11 -5.672 3.187 -5.220 1.00 3.11 H new ATOM 0 HD2 ARG A 11 -8.185 1.466 -5.603 1.00 3.67 H new ATOM 0 HD3 ARG A 11 -7.965 3.030 -6.363 1.00 3.67 H new ATOM 0 HE ARG A 11 -5.533 1.616 -6.886 1.00 4.09 H new ATOM 0 HH11 ARG A 11 -8.938 0.937 -7.233 1.00 5.43 H new ATOM 0 HH12 ARG A 11 -8.754 0.159 -8.809 1.00 5.43 H new ATOM 0 HH21 ARG A 11 -5.314 0.761 -8.981 1.00 5.62 H new ATOM 0 HH22 ARG A 11 -6.721 0.060 -9.790 1.00 5.62 H new ATOM 173 N LYS A 12 -6.057 1.387 -1.040 1.00 2.10 N ATOM 174 CA LYS A 12 -6.693 1.779 0.234 1.00 2.40 C ATOM 175 C LYS A 12 -5.615 1.905 1.313 1.00 2.54 C ATOM 176 O LYS A 12 -4.487 1.499 1.115 1.00 2.84 O ATOM 177 CB LYS A 12 -7.652 0.633 0.558 1.00 2.58 C ATOM 178 CG LYS A 12 -6.848 -0.611 0.941 1.00 2.93 C ATOM 179 CD LYS A 12 -7.217 -1.766 0.007 1.00 3.33 C ATOM 180 CE LYS A 12 -8.726 -2.013 0.069 1.00 4.11 C ATOM 181 NZ LYS A 12 -9.069 -2.623 -1.246 1.00 4.45 N ATOM 0 H LYS A 12 -6.065 0.385 -1.231 1.00 2.10 H new ATOM 0 HA LYS A 12 -7.214 2.735 0.178 1.00 2.40 H new ATOM 0 HB2 LYS A 12 -8.313 0.918 1.376 1.00 2.58 H new ATOM 0 HB3 LYS A 12 -8.285 0.419 -0.303 1.00 2.58 H new ATOM 0 HG2 LYS A 12 -5.780 -0.402 0.874 1.00 2.93 H new ATOM 0 HG3 LYS A 12 -7.054 -0.886 1.975 1.00 2.93 H new ATOM 0 HD2 LYS A 12 -6.918 -1.531 -1.015 1.00 3.33 H new ATOM 0 HD3 LYS A 12 -6.678 -2.668 0.297 1.00 3.33 H new ATOM 0 HE2 LYS A 12 -8.984 -2.679 0.893 1.00 4.11 H new ATOM 0 HE3 LYS A 12 -9.272 -1.083 0.228 1.00 4.11 H new ATOM 0 HZ1 LYS A 12 -10.089 -2.822 -1.281 1.00 4.45 H new ATOM 0 HZ2 LYS A 12 -8.819 -1.964 -2.010 1.00 4.45 H new ATOM 0 HZ3 LYS A 12 -8.539 -3.510 -1.366 1.00 4.45 H new ATOM 195 N ARG A 13 -5.944 2.457 2.447 1.00 2.78 N ATOM 196 CA ARG A 13 -4.925 2.599 3.529 1.00 3.20 C ATOM 197 C ARG A 13 -3.548 2.893 2.928 1.00 2.68 C ATOM 198 O ARG A 13 -2.584 2.205 3.198 1.00 3.02 O ATOM 199 CB ARG A 13 -4.916 1.247 4.246 1.00 4.09 C ATOM 200 CG ARG A 13 -4.500 0.147 3.269 1.00 4.64 C ATOM 201 CD ARG A 13 -4.188 -1.134 4.046 1.00 5.05 C ATOM 202 NE ARG A 13 -2.909 -1.633 3.468 1.00 4.70 N ATOM 203 CZ ARG A 13 -2.812 -2.873 3.074 1.00 5.46 C ATOM 204 NH1 ARG A 13 -3.833 -3.460 2.511 1.00 6.15 N ATOM 205 NH2 ARG A 13 -1.695 -3.526 3.243 1.00 5.82 N ATOM 0 H ARG A 13 -6.872 2.816 2.673 1.00 2.78 H new ATOM 0 HA ARG A 13 -5.158 3.420 4.207 1.00 3.20 H new ATOM 0 HB2 ARG A 13 -4.227 1.277 5.090 1.00 4.09 H new ATOM 0 HB3 ARG A 13 -5.905 1.032 4.650 1.00 4.09 H new ATOM 0 HG2 ARG A 13 -5.298 -0.036 2.550 1.00 4.64 H new ATOM 0 HG3 ARG A 13 -3.625 0.462 2.701 1.00 4.64 H new ATOM 0 HD2 ARG A 13 -4.088 -0.934 5.113 1.00 5.05 H new ATOM 0 HD3 ARG A 13 -4.985 -1.868 3.933 1.00 5.05 H new ATOM 0 HE ARG A 13 -2.110 -1.006 3.380 1.00 4.70 H new ATOM 0 HH11 ARG A 13 -4.706 -2.949 2.379 1.00 6.15 H new ATOM 0 HH12 ARG A 13 -3.758 -4.429 2.203 1.00 6.15 H new ATOM 0 HH21 ARG A 13 -0.898 -3.067 3.683 1.00 5.82 H new ATOM 0 HH22 ARG A 13 -1.619 -4.495 2.935 1.00 5.82 H new ATOM 219 N ARG A 14 -3.453 3.904 2.109 1.00 2.43 N ATOM 220 CA ARG A 14 -2.146 4.240 1.483 1.00 2.59 C ATOM 221 C ARG A 14 -1.121 4.628 2.552 1.00 2.45 C ATOM 222 O ARG A 14 -0.619 5.734 2.571 1.00 2.99 O ATOM 223 CB ARG A 14 -2.441 5.427 0.566 1.00 3.08 C ATOM 224 CG ARG A 14 -1.794 5.191 -0.801 1.00 3.67 C ATOM 225 CD ARG A 14 -0.271 5.228 -0.659 1.00 4.42 C ATOM 226 NE ARG A 14 0.162 3.809 -0.790 1.00 4.71 N ATOM 227 CZ ARG A 14 1.431 3.507 -0.742 1.00 5.56 C ATOM 228 NH1 ARG A 14 2.319 4.345 -1.202 1.00 6.19 N ATOM 229 NH2 ARG A 14 1.811 2.367 -0.233 1.00 6.07 N ATOM 0 H ARG A 14 -4.228 4.513 1.846 1.00 2.43 H new ATOM 0 HA ARG A 14 -1.724 3.396 0.938 1.00 2.59 H new ATOM 0 HB2 ARG A 14 -3.518 5.554 0.453 1.00 3.08 H new ATOM 0 HB3 ARG A 14 -2.056 6.346 1.008 1.00 3.08 H new ATOM 0 HG2 ARG A 14 -2.109 4.228 -1.203 1.00 3.67 H new ATOM 0 HG3 ARG A 14 -2.123 5.954 -1.507 1.00 3.67 H new ATOM 0 HD2 ARG A 14 0.182 5.852 -1.429 1.00 4.42 H new ATOM 0 HD3 ARG A 14 0.026 5.644 0.304 1.00 4.42 H new ATOM 0 HE ARG A 14 -0.533 3.073 -0.917 1.00 4.71 H new ATOM 0 HH11 ARG A 14 2.022 5.236 -1.599 1.00 6.19 H new ATOM 0 HH12 ARG A 14 3.311 4.109 -1.164 1.00 6.19 H new ATOM 0 HH21 ARG A 14 1.117 1.712 0.127 1.00 6.07 H new ATOM 0 HH22 ARG A 14 2.802 2.131 -0.195 1.00 6.07 H new ATOM 243 N LYS A 15 -0.808 3.728 3.444 1.00 2.32 N ATOM 244 CA LYS A 15 0.181 4.046 4.511 1.00 2.48 C ATOM 245 C LYS A 15 -0.202 5.349 5.213 1.00 2.32 C ATOM 246 O LYS A 15 0.170 6.427 4.793 1.00 2.99 O ATOM 247 CB LYS A 15 1.518 4.200 3.787 1.00 3.44 C ATOM 248 CG LYS A 15 2.658 3.980 4.782 1.00 4.01 C ATOM 249 CD LYS A 15 3.346 2.646 4.484 1.00 4.95 C ATOM 250 CE LYS A 15 2.625 1.521 5.229 1.00 5.89 C ATOM 251 NZ LYS A 15 3.059 1.659 6.647 1.00 6.49 N ATOM 0 H LYS A 15 -1.195 2.785 3.479 1.00 2.32 H new ATOM 0 HA LYS A 15 0.223 3.271 5.277 1.00 2.48 H new ATOM 0 HB2 LYS A 15 1.588 3.481 2.971 1.00 3.44 H new ATOM 0 HB3 LYS A 15 1.593 5.193 3.344 1.00 3.44 H new ATOM 0 HG2 LYS A 15 3.378 4.796 4.713 1.00 4.01 H new ATOM 0 HG3 LYS A 15 2.271 3.982 5.801 1.00 4.01 H new ATOM 0 HD2 LYS A 15 3.336 2.451 3.412 1.00 4.95 H new ATOM 0 HD3 LYS A 15 4.391 2.688 4.790 1.00 4.95 H new ATOM 0 HE2 LYS A 15 1.543 1.616 5.136 1.00 5.89 H new ATOM 0 HE3 LYS A 15 2.895 0.545 4.827 1.00 5.89 H new ATOM 0 HZ1 LYS A 15 3.399 0.741 6.997 1.00 6.49 H new ATOM 0 HZ2 LYS A 15 3.826 2.359 6.709 1.00 6.49 H new ATOM 0 HZ3 LYS A 15 2.255 1.974 7.227 1.00 6.49 H new ATOM 265 N MET A 16 -0.944 5.255 6.279 1.00 2.36 N ATOM 266 CA MET A 16 -1.356 6.486 7.013 1.00 3.15 C ATOM 267 C MET A 16 -0.144 7.392 7.246 1.00 3.14 C ATOM 268 O MET A 16 0.969 7.060 6.890 1.00 3.87 O ATOM 269 CB MET A 16 -1.916 5.985 8.345 1.00 3.95 C ATOM 270 CG MET A 16 -3.432 6.185 8.369 1.00 5.08 C ATOM 271 SD MET A 16 -3.809 7.953 8.298 1.00 6.26 S ATOM 272 CE MET A 16 -4.714 7.930 6.731 1.00 7.06 C ATOM 0 H MET A 16 -1.284 4.379 6.676 1.00 2.36 H new ATOM 0 HA MET A 16 -2.089 7.072 6.459 1.00 3.15 H new ATOM 0 HB2 MET A 16 -1.676 4.930 8.479 1.00 3.95 H new ATOM 0 HB3 MET A 16 -1.454 6.525 9.172 1.00 3.95 H new ATOM 0 HG2 MET A 16 -3.891 5.670 7.525 1.00 5.08 H new ATOM 0 HG3 MET A 16 -3.853 5.749 9.275 1.00 5.08 H new ATOM 0 HE1 MET A 16 -4.692 8.924 6.283 1.00 7.06 H new ATOM 0 HE2 MET A 16 -4.248 7.216 6.052 1.00 7.06 H new ATOM 0 HE3 MET A 16 -5.748 7.637 6.912 1.00 7.06 H new ATOM 282 N SER A 17 -0.352 8.534 7.842 1.00 2.88 N ATOM 283 CA SER A 17 0.788 9.459 8.098 1.00 3.44 C ATOM 284 C SER A 17 1.554 9.018 9.346 1.00 3.17 C ATOM 285 O SER A 17 1.747 9.781 10.271 1.00 3.91 O ATOM 286 CB SER A 17 0.145 10.828 8.317 1.00 4.51 C ATOM 287 OG SER A 17 1.166 11.802 8.499 1.00 5.28 O ATOM 0 H SER A 17 -1.261 8.866 8.163 1.00 2.88 H new ATOM 0 HA SER A 17 1.503 9.473 7.276 1.00 3.44 H new ATOM 0 HB2 SER A 17 -0.477 11.092 7.462 1.00 4.51 H new ATOM 0 HB3 SER A 17 -0.508 10.801 9.190 1.00 4.51 H new ATOM 0 HG SER A 17 1.712 11.562 9.276 1.00 5.28 H new ATOM 293 N ARG A 18 1.996 7.791 9.377 1.00 2.72 N ATOM 294 CA ARG A 18 2.749 7.297 10.551 1.00 3.33 C ATOM 295 C ARG A 18 3.819 6.299 10.104 1.00 3.35 C ATOM 296 O ARG A 18 3.564 5.119 9.974 1.00 3.76 O ATOM 297 CB ARG A 18 1.708 6.609 11.437 1.00 4.24 C ATOM 298 CG ARG A 18 0.820 7.662 12.102 1.00 4.89 C ATOM 299 CD ARG A 18 1.544 8.249 13.316 1.00 5.88 C ATOM 300 NE ARG A 18 0.984 9.620 13.471 1.00 6.66 N ATOM 301 CZ ARG A 18 1.775 10.657 13.423 1.00 7.45 C ATOM 302 NH1 ARG A 18 2.723 10.713 12.527 1.00 7.99 N ATOM 303 NH2 ARG A 18 1.618 11.637 14.270 1.00 7.96 N ATOM 0 H ARG A 18 1.864 7.108 8.631 1.00 2.72 H new ATOM 0 HA ARG A 18 3.261 8.100 11.081 1.00 3.33 H new ATOM 0 HB2 ARG A 18 1.099 5.931 10.839 1.00 4.24 H new ATOM 0 HB3 ARG A 18 2.205 6.006 12.197 1.00 4.24 H new ATOM 0 HG2 ARG A 18 0.581 8.453 11.391 1.00 4.89 H new ATOM 0 HG3 ARG A 18 -0.125 7.214 12.410 1.00 4.89 H new ATOM 0 HD2 ARG A 18 1.370 7.648 14.208 1.00 5.88 H new ATOM 0 HD3 ARG A 18 2.622 8.278 13.157 1.00 5.88 H new ATOM 0 HE ARG A 18 -0.018 9.749 13.615 1.00 6.66 H new ATOM 0 HH11 ARG A 18 2.845 9.947 11.865 1.00 7.99 H new ATOM 0 HH12 ARG A 18 3.342 11.523 12.489 1.00 7.99 H new ATOM 0 HH21 ARG A 18 0.877 11.593 14.970 1.00 7.96 H new ATOM 0 HH22 ARG A 18 2.236 12.447 14.233 1.00 7.96 H new ATOM 317 N GLY A 19 5.014 6.764 9.863 1.00 3.58 N ATOM 318 CA GLY A 19 6.097 5.841 9.421 1.00 4.24 C ATOM 319 C GLY A 19 6.447 4.881 10.559 1.00 4.29 C ATOM 320 O GLY A 19 7.578 4.811 10.999 1.00 5.08 O ATOM 0 H GLY A 19 5.287 7.743 9.953 1.00 3.58 H new ATOM 0 HA2 GLY A 19 5.775 5.280 8.544 1.00 4.24 H new ATOM 0 HA3 GLY A 19 6.978 6.412 9.129 1.00 4.24 H new ATOM 324 N LEU A 20 5.486 4.141 11.041 1.00 3.92 N ATOM 325 CA LEU A 20 5.768 3.187 12.153 1.00 4.66 C ATOM 326 C LEU A 20 6.303 1.865 11.593 1.00 4.85 C ATOM 327 O LEU A 20 6.745 1.046 12.382 1.00 5.26 O ATOM 328 CB LEU A 20 4.420 2.984 12.854 1.00 5.05 C ATOM 329 CG LEU A 20 3.729 1.729 12.313 1.00 6.12 C ATOM 330 CD1 LEU A 20 2.409 1.513 13.056 1.00 6.67 C ATOM 331 CD2 LEU A 20 3.449 1.904 10.819 1.00 6.81 C ATOM 332 OXT LEU A 20 6.260 1.695 10.386 1.00 5.03 O ATOM 0 H LEU A 20 4.520 4.155 10.714 1.00 3.92 H new ATOM 0 HA LEU A 20 6.526 3.562 12.841 1.00 4.66 H new ATOM 0 HB2 LEU A 20 4.571 2.890 13.929 1.00 5.05 H new ATOM 0 HB3 LEU A 20 3.784 3.855 12.696 1.00 5.05 H new ATOM 0 HG LEU A 20 4.377 0.865 12.463 1.00 6.12 H new ATOM 0 HD11 LEU A 20 1.917 0.620 12.671 1.00 6.67 H new ATOM 0 HD12 LEU A 20 2.607 1.388 14.121 1.00 6.67 H new ATOM 0 HD13 LEU A 20 1.762 2.377 12.906 1.00 6.67 H new ATOM 0 HD21 LEU A 20 2.957 1.011 10.434 1.00 6.81 H new ATOM 0 HD22 LEU A 20 2.802 2.768 10.669 1.00 6.81 H new ATOM 0 HD23 LEU A 20 4.389 2.058 10.288 1.00 6.81 H new TER 344 LEU A 20 END