USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 159 hydrogens (0 hets) HEADER SIGNALING PROTEIN 07-JAN-99 1B5N TITLE NMR STRUCTURE OF PSP1, PLASMATOCYTE-SPREADING PEPTIDE FROM TITLE 2 PSEUDOPLUSIA INCLUDENS COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (PLASMATOCYTE-SPREADING PEPTIDE); COMPND 3 CHAIN: A; COMPND 4 SYNONYM: PSP1; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED BY SOURCE 4 SOLID-STATE PEPTIDE SYNTHESIS WITH T-BOC METHOD. THE SOURCE 5 SEQUENCE OF THIS PEPTIDE IS NATURALLY FOUND IN THE SOURCE 6 HEMOLYMPH TISSUE OF PSEUDOPLUSIA INCLUDENS (SOYBEAN LOOPER SOURCE 7 MOTH). KEYWDS INSECT CYTOKINE, PLASMATOCYTE-SPREADING, EGF-LIKE, KEYWDS 2 SIGNALING PROTEIN EXPDTA SOLUTION NMR AUTHOR B.F.VOLKMAN,K.D.CLARK,M.E.ANDERSON,L.L.PECH,J.L.MARKLEY, AUTHOR 2 M.R.STRAND REVDAT 4 24-FEB-09 1B5N 1 VERSN REVDAT 3 09-JUN-00 1B5N 1 DBREF REVDAT 2 22-DEC-99 1B5N 4 HEADER COMPND REMARK JRNL REVDAT 2 2 4 ATOM SOURCE SEQRES REVDAT 1 13-JAN-99 1B5N 0 JRNL AUTH B.F.VOLKMAN,M.E.ANDERSON,K.D.CLARK,Y.HAYAKAWA, JRNL AUTH 2 M.R.STRAND,J.L.MARKLEY JRNL TITL STRUCTURE OF THE INSECT CYTOKINE PEPTIDE JRNL TITL 2 PLASMATOCYTE-SPREADING PEPTIDE 1 FROM PSEUDOPLUSIA JRNL TITL 3 INCLUDENS. JRNL REF J.BIOL.CHEM. V. 274 4493 1999 JRNL REFN ISSN 0021-9258 JRNL PMID 9988679 JRNL DOI 10.1074/JBC.274.8.4493 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : R. GUNTERT, C. MUMENTHALER, K. WUTHRICH REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE FILES IN THE DATABASE SHOULD BE REMARK 3 SUFFICIENT TO RECONSTRUCT THE STRUCTURE. ALSO REFER TO THE REMARK 3 REF. ABOVE AND THE PSP1 PAPER. REMARK 4 REMARK 4 1B5N COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUN-99. REMARK 100 THE RCSB ID CODE IS RCSB008012. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 50 MM PO4 BUFFER REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : DMX500, DMX750 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA, GARANT, XEASY REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MEAN STRUCTURE. BOTH: QUADRATURE IN INDIRECT DIM. WAS REMARK 210 OBTAINED WITH STATES- TPPI. WATER SUPPRESION WAS ACHIEVED WITH REMARK 210 A WATERGATE SEQ. WITH A 3-9-19 SELECTIVE INVERSION 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 ASN A 4 49.17 -102.09 REMARK 500 ALA A 9 95.15 161.51 REMARK 500 THR A 14 -164.30 -60.04 REMARK 500 CYS A 19 95.07 -59.23 REMARK 500 REMARK 500 REMARK: NULL DBREF 1B5N A 1 23 UNP O61704 PSP1_PSEIC 119 141 SEQRES 1 A 23 GLU ASN PHE ASN GLY GLY CYS LEU ALA GLY TYR MET ARG SEQRES 2 A 23 THR ALA ASP GLY ARG CYS LYS PRO THR PHE SHEET 1 A 2 MET A 12 ARG A 13 0 SHEET 2 A 2 CYS A 19 LYS A 20 -1 O LYS A 20 N MET A 12 SSBOND *** CYS A 7 CYS A 19 1555 1555 2.10 HYDBND H MET A 12 O LYS A 20 1555 1555 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 GLU N :NH3+ -162:sc= 0 (180deg=-0.338) USER MOD Single : A 2 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.23) USER MOD Single : A 4 ASN : amide:sc= -0.589 X(o=-0.59,f=-0.18) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -160:sc= -2.42! (180deg=-2.89) USER MOD Single : A 14 THR OG1 : rot -99:sc= 0.206 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 162:sc= -0.603 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.783 -12.900 -1.022 1.00 0.00 N ATOM 2 CA GLU A 1 -6.493 -11.810 -1.936 1.00 0.00 C ATOM 3 C GLU A 1 -5.008 -11.444 -1.872 1.00 0.00 C ATOM 4 O GLU A 1 -4.563 -10.808 -0.917 1.00 0.00 O ATOM 5 CB GLU A 1 -7.371 -10.593 -1.636 1.00 0.00 C ATOM 6 CG GLU A 1 -8.850 -10.982 -1.593 1.00 0.00 C ATOM 7 CD GLU A 1 -9.745 -9.751 -1.756 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.676 -8.878 -0.865 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.478 -9.713 -2.768 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.689 -13.339 -1.282 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.025 -13.610 -1.077 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.843 -12.532 -0.051 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.723 -12.141 -2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.078 -10.155 -0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.214 -9.830 -2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.064 -11.700 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.073 -11.476 -0.647 1.00 0.00 H new ATOM 16 N ASN A 2 -4.284 -11.861 -2.899 1.00 0.00 N ATOM 17 CA ASN A 2 -2.859 -11.584 -2.972 1.00 0.00 C ATOM 18 C ASN A 2 -2.633 -10.073 -2.885 1.00 0.00 C ATOM 19 O ASN A 2 -3.574 -9.293 -3.016 1.00 0.00 O ATOM 20 CB ASN A 2 -2.269 -12.074 -4.296 1.00 0.00 C ATOM 21 CG ASN A 2 -2.811 -13.459 -4.659 1.00 0.00 C ATOM 22 OD1 ASN A 2 -3.505 -13.643 -5.645 1.00 0.00 O ATOM 23 ND2 ASN A 2 -2.457 -14.418 -3.808 1.00 0.00 N ATOM 0 H ASN A 2 -4.657 -12.389 -3.688 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.372 -12.103 -2.146 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.509 -11.366 -5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.182 -12.113 -4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.769 -15.377 -3.962 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.874 -14.195 -3.002 1.00 0.00 H new ATOM 30 N PHE A 3 -1.379 -9.707 -2.664 1.00 0.00 N ATOM 31 CA PHE A 3 -1.017 -8.304 -2.556 1.00 0.00 C ATOM 32 C PHE A 3 -0.304 -7.823 -3.822 1.00 0.00 C ATOM 33 O PHE A 3 0.309 -8.618 -4.533 1.00 0.00 O ATOM 34 CB PHE A 3 -0.061 -8.178 -1.368 1.00 0.00 C ATOM 35 CG PHE A 3 0.984 -9.292 -1.290 1.00 0.00 C ATOM 36 CD1 PHE A 3 0.686 -10.463 -0.665 1.00 0.00 C ATOM 37 CD2 PHE A 3 2.213 -9.113 -1.847 1.00 0.00 C ATOM 38 CE1 PHE A 3 1.656 -11.497 -0.592 1.00 0.00 C ATOM 39 CE2 PHE A 3 3.183 -10.148 -1.775 1.00 0.00 C ATOM 40 CZ PHE A 3 2.884 -11.318 -1.148 1.00 0.00 C ATOM 0 H PHE A 3 -0.601 -10.358 -2.557 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.913 -7.698 -2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.451 -7.217 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.642 -8.174 -0.446 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.289 -10.606 -0.224 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.451 -8.184 -2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.419 -12.426 -0.095 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.158 -10.006 -2.218 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.622 -12.105 -1.092 1.00 0.00 H new ATOM 50 N ASN A 4 -0.409 -6.525 -4.065 1.00 0.00 N ATOM 51 CA ASN A 4 0.217 -5.929 -5.233 1.00 0.00 C ATOM 52 C ASN A 4 1.503 -5.215 -4.808 1.00 0.00 C ATOM 53 O ASN A 4 1.725 -4.061 -5.170 1.00 0.00 O ATOM 54 CB ASN A 4 -0.704 -4.896 -5.884 1.00 0.00 C ATOM 55 CG ASN A 4 -1.253 -3.917 -4.843 1.00 0.00 C ATOM 56 OD1 ASN A 4 -0.686 -2.871 -4.577 1.00 0.00 O ATOM 57 ND2 ASN A 4 -2.388 -4.315 -4.274 1.00 0.00 N ATOM 0 H ASN A 4 -0.918 -5.869 -3.473 1.00 0.00 H new ATOM 0 HA ASN A 4 0.427 -6.725 -5.947 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.157 -4.348 -6.651 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.530 -5.403 -6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.837 -3.731 -3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.810 -5.204 -4.544 1.00 0.00 H new ATOM 64 N GLY A 5 2.316 -5.932 -4.046 1.00 0.00 N ATOM 65 CA GLY A 5 3.573 -5.383 -3.569 1.00 0.00 C ATOM 66 C GLY A 5 3.772 -5.681 -2.081 1.00 0.00 C ATOM 67 O GLY A 5 4.903 -5.828 -1.620 1.00 0.00 O ATOM 0 H GLY A 5 2.128 -6.889 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.399 -5.805 -4.142 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.589 -4.306 -3.733 1.00 0.00 H new ATOM 71 N GLY A 6 2.655 -5.763 -1.372 1.00 0.00 N ATOM 72 CA GLY A 6 2.693 -6.042 0.053 1.00 0.00 C ATOM 73 C GLY A 6 1.801 -5.068 0.826 1.00 0.00 C ATOM 74 O GLY A 6 2.196 -4.556 1.873 1.00 0.00 O ATOM 0 H GLY A 6 1.719 -5.641 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.364 -7.065 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.718 -5.967 0.415 1.00 0.00 H new ATOM 78 N CYS A 7 0.615 -4.842 0.280 1.00 0.00 N ATOM 79 CA CYS A 7 -0.337 -3.939 0.906 1.00 0.00 C ATOM 80 C CYS A 7 -1.552 -4.755 1.351 1.00 0.00 C ATOM 81 O CYS A 7 -1.571 -5.977 1.207 1.00 0.00 O ATOM 82 CB CYS A 7 -0.729 -2.795 -0.031 1.00 0.00 C ATOM 83 SG CYS A 7 0.520 -1.465 -0.184 1.00 0.00 S ATOM 0 H CYS A 7 0.291 -5.268 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 7 0.121 -3.468 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.924 -3.206 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.663 -2.358 0.323 1.00 0.00 H new ATOM 88 N LEU A 8 -2.537 -4.046 1.883 1.00 0.00 N ATOM 89 CA LEU A 8 -3.753 -4.690 2.349 1.00 0.00 C ATOM 90 C LEU A 8 -4.745 -4.799 1.190 1.00 0.00 C ATOM 91 O LEU A 8 -5.212 -5.891 0.868 1.00 0.00 O ATOM 92 CB LEU A 8 -4.313 -3.956 3.569 1.00 0.00 C ATOM 93 CG LEU A 8 -5.680 -4.428 4.068 1.00 0.00 C ATOM 94 CD1 LEU A 8 -5.720 -5.953 4.196 1.00 0.00 C ATOM 95 CD2 LEU A 8 -6.056 -3.734 5.379 1.00 0.00 C ATOM 0 H LEU A 8 -2.518 -3.033 2.001 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.541 -5.705 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.598 -4.052 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.383 -2.895 3.329 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.429 -4.146 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.702 -6.263 4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.528 -6.405 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.958 -6.279 4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.032 -4.088 5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.309 -3.963 6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.095 -2.656 5.222 1.00 0.00 H new ATOM 107 N ALA A 9 -5.038 -3.653 0.593 1.00 0.00 N ATOM 108 CA ALA A 9 -5.965 -3.606 -0.524 1.00 0.00 C ATOM 109 C ALA A 9 -6.463 -2.171 -0.708 1.00 0.00 C ATOM 110 O ALA A 9 -7.416 -1.752 -0.052 1.00 0.00 O ATOM 111 CB ALA A 9 -7.108 -4.594 -0.280 1.00 0.00 C ATOM 0 H ALA A 9 -4.649 -2.749 0.862 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.469 -3.903 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.804 -4.559 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.704 -5.602 -0.186 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.631 -4.326 0.638 1.00 0.00 H new ATOM 117 N GLY A 10 -5.797 -1.457 -1.604 1.00 0.00 N ATOM 118 CA GLY A 10 -6.160 -0.078 -1.882 1.00 0.00 C ATOM 119 C GLY A 10 -4.969 0.856 -1.668 1.00 0.00 C ATOM 120 O GLY A 10 -4.770 1.800 -2.432 1.00 0.00 O ATOM 0 H GLY A 10 -5.008 -1.808 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.514 0.008 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.983 0.223 -1.234 1.00 0.00 H new ATOM 124 N TYR A 11 -4.205 0.561 -0.626 1.00 0.00 N ATOM 125 CA TYR A 11 -3.038 1.364 -0.302 1.00 0.00 C ATOM 126 C TYR A 11 -2.069 1.425 -1.485 1.00 0.00 C ATOM 127 O TYR A 11 -2.062 0.533 -2.333 1.00 0.00 O ATOM 128 CB TYR A 11 -2.351 0.656 0.868 1.00 0.00 C ATOM 129 CG TYR A 11 -3.153 0.688 2.170 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.119 1.809 2.975 1.00 0.00 C ATOM 131 CD2 TYR A 11 -3.910 -0.406 2.542 1.00 0.00 C ATOM 132 CE1 TYR A 11 -3.875 1.838 4.201 1.00 0.00 C ATOM 133 CE2 TYR A 11 -4.665 -0.376 3.767 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.610 0.744 4.537 1.00 0.00 C ATOM 135 OH TYR A 11 -5.323 0.772 5.694 1.00 0.00 O ATOM 0 H TYR A 11 -4.372 -0.223 0.005 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.330 2.386 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.165 -0.382 0.593 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.379 1.119 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.526 2.664 2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.935 -1.284 1.914 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.858 2.709 4.839 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.262 -1.224 4.068 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.800 -0.077 5.805 1.00 0.00 H new ATOM 145 N MET A 12 -1.274 2.484 -1.504 1.00 0.00 N ATOM 146 CA MET A 12 -0.304 2.673 -2.568 1.00 0.00 C ATOM 147 C MET A 12 1.123 2.501 -2.046 1.00 0.00 C ATOM 148 O MET A 12 1.364 2.597 -0.843 1.00 0.00 O ATOM 149 CB MET A 12 -0.464 4.074 -3.164 1.00 0.00 C ATOM 150 CG MET A 12 -0.686 5.115 -2.064 1.00 0.00 C ATOM 151 SD MET A 12 -0.293 6.744 -2.677 1.00 0.00 S ATOM 152 CE MET A 12 0.002 7.593 -1.135 1.00 0.00 C ATOM 0 H MET A 12 -1.282 3.221 -0.799 1.00 0.00 H new ATOM 0 HA MET A 12 -0.484 1.920 -3.335 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.425 4.332 -3.740 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.306 4.085 -3.856 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.722 5.085 -1.727 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.063 4.882 -1.201 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.090 8.668 -1.288 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.729 7.268 -0.395 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.006 7.362 -0.779 1.00 0.00 H new ATOM 162 N ARG A 13 2.034 2.250 -2.975 1.00 0.00 N ATOM 163 CA ARG A 13 3.431 2.062 -2.623 1.00 0.00 C ATOM 164 C ARG A 13 4.206 3.368 -2.816 1.00 0.00 C ATOM 165 O ARG A 13 4.527 3.742 -3.943 1.00 0.00 O ATOM 166 CB ARG A 13 4.072 0.967 -3.477 1.00 0.00 C ATOM 167 CG ARG A 13 4.064 -0.376 -2.742 1.00 0.00 C ATOM 168 CD ARG A 13 5.490 -0.868 -2.485 1.00 0.00 C ATOM 169 NE ARG A 13 5.665 -2.226 -3.045 1.00 0.00 N ATOM 170 CZ ARG A 13 6.844 -2.737 -3.423 1.00 0.00 C ATOM 171 NH1 ARG A 13 7.960 -2.006 -3.304 1.00 0.00 N ATOM 172 NH2 ARG A 13 6.908 -3.980 -3.922 1.00 0.00 N ATOM 0 H ARG A 13 1.831 2.172 -3.972 1.00 0.00 H new ATOM 0 HA ARG A 13 3.472 1.761 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.533 0.873 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.097 1.245 -3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.535 -0.273 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.521 -1.115 -3.332 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.207 -0.184 -2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.693 -0.878 -1.414 1.00 0.00 H new ATOM 0 HE ARG A 13 4.835 -2.810 -3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.912 -1.060 -2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.858 -2.395 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.058 -4.537 -4.014 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.806 -4.368 -4.210 1.00 0.00 H new ATOM 186 N THR A 14 4.484 4.025 -1.700 1.00 0.00 N ATOM 187 CA THR A 14 5.215 5.280 -1.731 1.00 0.00 C ATOM 188 C THR A 14 6.596 5.077 -2.357 1.00 0.00 C ATOM 189 O THR A 14 6.845 4.061 -3.005 1.00 0.00 O ATOM 190 CB THR A 14 5.269 5.832 -0.305 1.00 0.00 C ATOM 191 OG1 THR A 14 5.823 4.764 0.459 1.00 0.00 O ATOM 192 CG2 THR A 14 3.877 6.038 0.297 1.00 0.00 C ATOM 0 H THR A 14 4.216 3.711 -0.767 1.00 0.00 H new ATOM 0 HA THR A 14 4.712 6.015 -2.360 1.00 0.00 H new ATOM 0 HB THR A 14 5.809 6.779 -0.302 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.103 4.280 0.914 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.973 6.431 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.317 6.745 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.349 5.085 0.326 1.00 0.00 H new ATOM 200 N ALA A 15 7.457 6.060 -2.143 1.00 0.00 N ATOM 201 CA ALA A 15 8.806 6.002 -2.678 1.00 0.00 C ATOM 202 C ALA A 15 9.705 5.235 -1.705 1.00 0.00 C ATOM 203 O ALA A 15 10.891 5.046 -1.968 1.00 0.00 O ATOM 204 CB ALA A 15 9.313 7.422 -2.942 1.00 0.00 C ATOM 0 H ALA A 15 7.247 6.901 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 15 8.818 5.469 -3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.325 7.378 -3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.658 7.914 -3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.317 7.986 -2.009 1.00 0.00 H new ATOM 210 N ASP A 16 9.103 4.814 -0.602 1.00 0.00 N ATOM 211 CA ASP A 16 9.833 4.071 0.411 1.00 0.00 C ATOM 212 C ASP A 16 9.241 2.667 0.534 1.00 0.00 C ATOM 213 O ASP A 16 9.829 1.795 1.172 1.00 0.00 O ATOM 214 CB ASP A 16 9.726 4.751 1.777 1.00 0.00 C ATOM 215 CG ASP A 16 11.055 5.213 2.377 1.00 0.00 C ATOM 216 OD1 ASP A 16 12.099 4.756 1.864 1.00 0.00 O ATOM 217 OD2 ASP A 16 10.998 6.013 3.337 1.00 0.00 O ATOM 0 H ASP A 16 8.119 4.973 -0.388 1.00 0.00 H new ATOM 0 HA ASP A 16 10.880 4.030 0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.067 5.614 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.251 4.060 2.474 1.00 0.00 H new ATOM 222 N GLY A 17 8.083 2.491 -0.087 1.00 0.00 N ATOM 223 CA GLY A 17 7.404 1.207 -0.055 1.00 0.00 C ATOM 224 C GLY A 17 6.312 1.190 1.017 1.00 0.00 C ATOM 225 O GLY A 17 5.608 0.194 1.176 1.00 0.00 O ATOM 0 H GLY A 17 7.598 3.217 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.964 1.000 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.126 0.415 0.144 1.00 0.00 H new ATOM 229 N ARG A 18 6.206 2.305 1.726 1.00 0.00 N ATOM 230 CA ARG A 18 5.212 2.431 2.777 1.00 0.00 C ATOM 231 C ARG A 18 3.803 2.425 2.180 1.00 0.00 C ATOM 232 O ARG A 18 3.396 3.387 1.532 1.00 0.00 O ATOM 233 CB ARG A 18 5.414 3.722 3.574 1.00 0.00 C ATOM 234 CG ARG A 18 6.898 3.962 3.861 1.00 0.00 C ATOM 235 CD ARG A 18 7.087 4.732 5.170 1.00 0.00 C ATOM 236 NE ARG A 18 8.158 4.104 5.976 1.00 0.00 N ATOM 237 CZ ARG A 18 8.897 4.758 6.881 1.00 0.00 C ATOM 238 NH1 ARG A 18 8.686 6.063 7.102 1.00 0.00 N ATOM 239 NH2 ARG A 18 9.847 4.108 7.566 1.00 0.00 N ATOM 0 H ARG A 18 6.793 3.129 1.593 1.00 0.00 H new ATOM 0 HA ARG A 18 5.330 1.580 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.007 4.565 3.017 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.863 3.664 4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.420 3.007 3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.345 4.521 3.039 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.342 5.770 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.154 4.742 5.734 1.00 0.00 H new ATOM 0 HE ARG A 18 8.345 3.111 5.833 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.962 6.558 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.249 6.561 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.008 3.115 7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.410 4.606 8.255 1.00 0.00 H new ATOM 253 N CYS A 19 3.098 1.329 2.420 1.00 0.00 N ATOM 254 CA CYS A 19 1.744 1.183 1.914 1.00 0.00 C ATOM 255 C CYS A 19 0.896 2.324 2.480 1.00 0.00 C ATOM 256 O CYS A 19 0.377 2.225 3.591 1.00 0.00 O ATOM 257 CB CYS A 19 1.157 -0.187 2.254 1.00 0.00 C ATOM 258 SG CYS A 19 1.927 -1.593 1.370 1.00 0.00 S ATOM 0 H CYS A 19 3.440 0.533 2.959 1.00 0.00 H new ATOM 0 HA CYS A 19 1.751 1.241 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.256 -0.353 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.090 -0.175 2.030 1.00 0.00 H new ATOM 263 N LYS A 20 0.781 3.382 1.690 1.00 0.00 N ATOM 264 CA LYS A 20 0.004 4.540 2.099 1.00 0.00 C ATOM 265 C LYS A 20 -1.405 4.437 1.510 1.00 0.00 C ATOM 266 O LYS A 20 -1.687 3.541 0.717 1.00 0.00 O ATOM 267 CB LYS A 20 0.733 5.832 1.725 1.00 0.00 C ATOM 268 CG LYS A 20 1.212 6.572 2.977 1.00 0.00 C ATOM 269 CD LYS A 20 1.849 7.914 2.609 1.00 0.00 C ATOM 270 CE LYS A 20 2.280 8.678 3.863 1.00 0.00 C ATOM 271 NZ LYS A 20 2.240 10.137 3.621 1.00 0.00 N ATOM 0 H LYS A 20 1.213 3.461 0.769 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.104 4.563 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.585 5.601 1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.068 6.476 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.371 6.737 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.935 5.957 3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.713 7.746 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.139 8.514 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.623 8.423 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.288 8.379 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.535 10.640 4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.885 10.377 2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.272 10.421 3.369 1.00 0.00 H new ATOM 285 N PRO A 21 -2.276 5.392 1.934 1.00 0.00 N ATOM 286 CA PRO A 21 -3.648 5.418 1.458 1.00 0.00 C ATOM 287 C PRO A 21 -3.720 5.938 0.020 1.00 0.00 C ATOM 288 O PRO A 21 -2.967 6.834 -0.358 1.00 0.00 O ATOM 289 CB PRO A 21 -4.391 6.299 2.447 1.00 0.00 C ATOM 290 CG PRO A 21 -3.325 7.107 3.168 1.00 0.00 C ATOM 291 CD PRO A 21 -1.978 6.470 2.872 1.00 0.00 C ATOM 0 HA PRO A 21 -4.097 4.426 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.096 6.953 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.967 5.697 3.150 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.339 8.144 2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.515 7.117 4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.285 7.192 2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.513 6.087 3.780 1.00 0.00 H new ATOM 299 N THR A 22 -4.636 5.356 -0.741 1.00 0.00 N ATOM 300 CA THR A 22 -4.816 5.750 -2.128 1.00 0.00 C ATOM 301 C THR A 22 -6.153 6.470 -2.308 1.00 0.00 C ATOM 302 O THR A 22 -6.560 6.762 -3.431 1.00 0.00 O ATOM 303 CB THR A 22 -4.680 4.498 -2.996 1.00 0.00 C ATOM 304 OG1 THR A 22 -3.501 3.863 -2.507 1.00 0.00 O ATOM 305 CG2 THR A 22 -4.346 4.829 -4.452 1.00 0.00 C ATOM 0 H THR A 22 -5.261 4.615 -0.423 1.00 0.00 H new ATOM 0 HA THR A 22 -4.053 6.464 -2.439 1.00 0.00 H new ATOM 0 HB THR A 22 -5.607 3.926 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.493 2.925 -2.790 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.260 3.906 -5.025 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.138 5.447 -4.876 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.401 5.371 -4.494 1.00 0.00 H new ATOM 313 N PHE A 23 -6.802 6.737 -1.183 1.00 0.00 N ATOM 314 CA PHE A 23 -8.085 7.418 -1.201 1.00 0.00 C ATOM 315 C PHE A 23 -7.967 8.826 -0.616 1.00 0.00 C ATOM 316 O PHE A 23 -7.790 9.796 -1.353 1.00 0.00 O ATOM 317 CB PHE A 23 -9.040 6.596 -0.333 1.00 0.00 C ATOM 318 CG PHE A 23 -8.440 6.150 1.002 1.00 0.00 C ATOM 319 CD1 PHE A 23 -8.522 6.964 2.089 1.00 0.00 C ATOM 320 CD2 PHE A 23 -7.826 4.942 1.101 1.00 0.00 C ATOM 321 CE1 PHE A 23 -7.964 6.551 3.329 1.00 0.00 C ATOM 322 CE2 PHE A 23 -7.268 4.529 2.341 1.00 0.00 C ATOM 323 CZ PHE A 23 -7.350 5.342 3.428 1.00 0.00 C ATOM 0 H PHE A 23 -6.462 6.493 -0.253 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.443 7.509 -2.226 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.936 7.185 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.354 5.714 -0.891 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.011 7.924 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.762 4.296 0.238 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.028 7.197 4.192 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.779 3.569 2.420 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.927 5.027 4.371 1.00 0.00 H new TER 333 PHE A 23 CONECT 83 258 CONECT 258 83 END