USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (5 hets) HEADER IMMUNE SYSTEM 23-AUG-99 1CV9 TITLE NMR STUDY OF ITAM PEPTIDE SUBSTRATE COMPND MOL_ID: 1; COMPND 2 MOLECULE: IG-ALPHA ITAM PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 178-189; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SEQUENCE FROM HUMAN IG-ALPHA ITAM KEYWDS LYN TYROSINE KINASE, ITAM, IMMUNORECEPTOR TYROSINE KEYWDS 2 ACTIVATION MOTIF, PEPTIDE SUBSTATE, IMMUNE SYSTEM EXPDTA SOLUTION NMR AUTHOR B.S.GAUL,M.L.HARRISON,R.L.GEAHLEN,C.B.POST REVDAT 5 24-FEB-09 1CV9 1 VERSN REVDAT 4 01-APR-03 1CV9 1 JRNL REVDAT 3 31-MAY-00 1CV9 3 JRNL ATOM SEQRES REVDAT 2 05-NOV-99 1CV9 3 ATOM SEQRES REVDAT 1 31-AUG-99 1CV9 0 JRNL AUTH B.S.GAUL,M.L.HARRISON,R.L.GEAHLEN,R.A.BURTON, JRNL AUTH 2 C.B.POST JRNL TITL SUBSTRATE RECOGNITION BY THE LYN PROTEIN-TYROSINE JRNL TITL 2 KINASE. NMR STRUCTURE OF THE IMMUNORECEPTOR JRNL TITL 3 TYROSINE-BASED ACTIVATION MOTIF SIGNALING REGION JRNL TITL 4 OF THE B CELL ANTIGEN RECEPTOR. JRNL REF J.BIOL.CHEM. V. 275 16174 2000 JRNL REFN ISSN 0021-9258 JRNL PMID 10748115 JRNL DOI 10.1074/JBC.M909044199 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CHARMM 23.2 REMARK 3 AUTHORS : BROOKS, B.R. ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1CV9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY NDB ON 26-AUG-99. REMARK 100 THE RCSB ID CODE IS RCSB009563. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM ITP WITH 0.2 MM KLYN, PH REMARK 210 7.0 PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, 2D ROESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : THE SIMULATED ANNEALING REMARK 210 PROTOCOL IN THE X-PLOR 3.1 REMARK 210 MANUAL WAS USED FOR STRUCTURE REMARK 210 CALCULATION. RESTRAINED POWELL REMARK 210 MINIMIZATION INCOPORATED THE REMARK 210 CHARMM FORCE FIELD USING THE REMARK 210 TOP_ALL22 AND PAR_ALL22 FILES REMARK 210 IN THE X-PLOR 3.1 LIBRARY. 107 REMARK 210 NOE DERIVED DISTANCE REMARK 210 RESTRAINTS WERE USED THROUGH REMARK 210 OUT THE STRUCTURE CALCULATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON REMARK 210 -BOND ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED 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 ASN A 3 -77.53 -90.35 REMARK 500 LEU A 4 -13.58 47.22 REMARK 500 GLU A 6 -158.76 -133.81 REMARK 500 LEU A 8 33.42 -87.67 REMARK 500 ASN A 9 94.01 73.47 REMARK 500 LEU A 10 -129.17 -104.48 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLU A 6 GLY A 7 -144.37 REMARK 500 GLY A 7 LEU A 8 -110.38 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 13 DBREF 1CV9 A 0 13 PDB 1CV9 1CV9 0 13 SEQRES 1 A 14 ACE ASP GLU ASN LEU TYR GLU GLY LEU ASN LEU ASP ASP SEQRES 2 A 14 NH2 HET ACE A 0 6 HET NH2 A 13 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N LINK C ACE A 0 N ASP A 1 1555 1555 1.34 LINK C ASP A 12 N NH2 A 13 1555 1555 1.35 SITE *** AC2 1 ASP A 12 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 3 ASN : amide:sc= 2.84 K(o=2.8,f=-11!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.267 -2.790 -0.501 1.00 0.00 C HETATM 2 O ACE A 0 -1.362 -2.623 0.028 1.00 0.00 O HETATM 3 CH3 ACE A 0 -0.119 -3.694 -1.659 1.00 0.00 C HETATM 0 H1 ACE A 0 0.257 -3.132 -2.514 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.583 -4.491 -1.411 1.00 0.00 H new HETATM 0 H3 ACE A 0 -1.087 -4.128 -1.908 1.00 0.00 H new ATOM 7 N ASP A 1 0.850 -2.179 -0.076 1.00 0.00 N ATOM 8 CA ASP A 1 1.291 -2.222 1.303 1.00 0.00 C ATOM 9 C ASP A 1 1.578 -0.797 1.748 1.00 0.00 C ATOM 10 O ASP A 1 0.845 0.143 1.456 1.00 0.00 O ATOM 11 CB ASP A 1 2.575 -3.113 1.505 1.00 0.00 C ATOM 12 CG ASP A 1 2.673 -4.230 0.498 1.00 0.00 C ATOM 13 OD1 ASP A 1 2.027 -5.287 0.697 1.00 0.00 O ATOM 14 OD2 ASP A 1 3.423 -4.025 -0.495 1.00 0.00 O ATOM 0 H ASP A 1 1.465 -1.644 -0.689 1.00 0.00 H new ATOM 0 HA ASP A 1 0.502 -2.675 1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.463 -2.485 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.565 -3.535 2.510 1.00 0.00 H new ATOM 19 N GLU A 2 2.699 -0.617 2.478 1.00 0.00 N ATOM 20 CA GLU A 2 3.220 0.620 3.023 1.00 0.00 C ATOM 21 C GLU A 2 3.917 1.454 1.957 1.00 0.00 C ATOM 22 O GLU A 2 4.551 2.477 2.217 1.00 0.00 O ATOM 23 CB GLU A 2 4.241 0.244 4.117 1.00 0.00 C ATOM 24 CG GLU A 2 4.384 1.277 5.251 1.00 0.00 C ATOM 25 CD GLU A 2 4.859 0.557 6.496 1.00 0.00 C ATOM 26 OE1 GLU A 2 6.086 0.301 6.608 1.00 0.00 O ATOM 27 OE2 GLU A 2 3.983 0.232 7.336 1.00 0.00 O ATOM 0 H GLU A 2 3.300 -1.408 2.711 1.00 0.00 H new ATOM 0 HA GLU A 2 2.398 1.215 3.421 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.951 -0.713 4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.216 0.100 3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.094 2.055 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.430 1.769 5.438 1.00 0.00 H new ATOM 34 N ASN A 3 3.791 1.001 0.695 1.00 0.00 N ATOM 35 CA ASN A 3 4.346 1.608 -0.482 1.00 0.00 C ATOM 36 C ASN A 3 3.317 2.565 -1.004 1.00 0.00 C ATOM 37 O ASN A 3 3.416 3.777 -0.826 1.00 0.00 O ATOM 38 CB ASN A 3 4.761 0.586 -1.605 1.00 0.00 C ATOM 39 CG ASN A 3 3.996 -0.739 -1.507 1.00 0.00 C ATOM 40 OD1 ASN A 3 2.770 -0.719 -1.497 1.00 0.00 O ATOM 41 ND2 ASN A 3 4.673 -1.896 -1.436 1.00 0.00 N ATOM 0 H ASN A 3 3.266 0.153 0.481 1.00 0.00 H new ATOM 0 HA ASN A 3 5.275 2.106 -0.204 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.582 1.033 -2.583 1.00 0.00 H new ATOM 0 HB3 ASN A 3 5.831 0.390 -1.535 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.167 -2.780 -1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.693 -1.892 -1.446 1.00 0.00 H new ATOM 48 N LEU A 4 2.310 1.973 -1.667 1.00 0.00 N ATOM 49 CA LEU A 4 1.121 2.485 -2.330 1.00 0.00 C ATOM 50 C LEU A 4 1.270 3.672 -3.274 1.00 0.00 C ATOM 51 O LEU A 4 0.360 3.983 -4.037 1.00 0.00 O ATOM 52 CB LEU A 4 -0.054 2.678 -1.338 1.00 0.00 C ATOM 53 CG LEU A 4 -1.343 1.863 -1.635 1.00 0.00 C ATOM 54 CD1 LEU A 4 -2.528 2.448 -0.849 1.00 0.00 C ATOM 55 CD2 LEU A 4 -1.723 1.741 -3.129 1.00 0.00 C ATOM 0 H LEU A 4 2.328 0.957 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 4 0.891 1.679 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.294 2.416 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.315 3.736 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.114 0.848 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.427 1.871 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.314 2.403 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.684 3.485 -1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.636 1.154 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.885 2.735 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.916 1.248 -3.671 1.00 0.00 H new ATOM 67 N TYR A 5 2.429 4.366 -3.240 1.00 0.00 N ATOM 68 CA TYR A 5 2.825 5.522 -4.022 1.00 0.00 C ATOM 69 C TYR A 5 1.830 6.662 -3.908 1.00 0.00 C ATOM 70 O TYR A 5 1.472 7.330 -4.876 1.00 0.00 O ATOM 71 CB TYR A 5 3.335 5.222 -5.474 1.00 0.00 C ATOM 72 CG TYR A 5 2.837 3.902 -5.998 1.00 0.00 C ATOM 73 CD1 TYR A 5 3.523 2.703 -5.714 1.00 0.00 C ATOM 74 CD2 TYR A 5 1.659 3.846 -6.762 1.00 0.00 C ATOM 75 CE1 TYR A 5 3.040 1.473 -6.182 1.00 0.00 C ATOM 76 CE2 TYR A 5 1.173 2.618 -7.232 1.00 0.00 C ATOM 77 CZ TYR A 5 1.863 1.435 -6.943 1.00 0.00 C ATOM 78 OH TYR A 5 1.361 0.211 -7.423 1.00 0.00 O ATOM 0 H TYR A 5 3.171 4.091 -2.597 1.00 0.00 H new ATOM 0 HA TYR A 5 3.739 5.881 -3.549 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.011 6.020 -6.142 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.425 5.224 -5.481 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.431 2.733 -5.129 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.124 4.756 -6.989 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.571 0.560 -5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.266 2.585 -7.817 1.00 0.00 H new ATOM 0 HH TYR A 5 0.538 0.371 -7.930 1.00 0.00 H new ATOM 88 N GLU A 6 1.369 6.887 -2.660 1.00 0.00 N ATOM 89 CA GLU A 6 0.416 7.916 -2.311 1.00 0.00 C ATOM 90 C GLU A 6 0.905 8.651 -1.068 1.00 0.00 C ATOM 91 O GLU A 6 2.094 8.625 -0.755 1.00 0.00 O ATOM 92 CB GLU A 6 -1.009 7.309 -2.178 1.00 0.00 C ATOM 93 CG GLU A 6 -1.249 6.376 -0.958 1.00 0.00 C ATOM 94 CD GLU A 6 -2.208 6.966 0.064 1.00 0.00 C ATOM 95 OE1 GLU A 6 -2.331 8.221 0.099 1.00 0.00 O ATOM 96 OE2 GLU A 6 -2.802 6.166 0.830 1.00 0.00 O ATOM 0 H GLU A 6 1.669 6.333 -1.858 1.00 0.00 H new ATOM 0 HA GLU A 6 0.340 8.661 -3.103 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.727 8.128 -2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.228 6.748 -3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.643 5.422 -1.309 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.295 6.168 -0.474 1.00 0.00 H new ATOM 103 N GLY A 7 0.019 9.335 -0.313 1.00 0.00 N ATOM 104 CA GLY A 7 0.346 10.584 0.355 1.00 0.00 C ATOM 105 C GLY A 7 -0.326 11.754 -0.289 1.00 0.00 C ATOM 106 O GLY A 7 -1.288 12.310 0.234 1.00 0.00 O ATOM 0 H GLY A 7 -0.940 9.025 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.047 10.525 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.426 10.732 0.340 1.00 0.00 H new ATOM 110 N LEU A 8 0.158 12.185 -1.470 1.00 0.00 N ATOM 111 CA LEU A 8 0.863 13.435 -1.703 1.00 0.00 C ATOM 112 C LEU A 8 -0.100 14.582 -2.008 1.00 0.00 C ATOM 113 O LEU A 8 0.205 15.492 -2.780 1.00 0.00 O ATOM 114 CB LEU A 8 1.909 13.262 -2.854 1.00 0.00 C ATOM 115 CG LEU A 8 1.514 12.426 -4.114 1.00 0.00 C ATOM 116 CD1 LEU A 8 1.828 10.922 -3.982 1.00 0.00 C ATOM 117 CD2 LEU A 8 0.095 12.659 -4.678 1.00 0.00 C ATOM 0 H LEU A 8 0.056 11.634 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 8 1.392 13.695 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.192 14.258 -3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.801 12.807 -2.423 1.00 0.00 H new ATOM 0 HG LEU A 8 2.179 12.842 -4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.527 10.406 -4.894 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.898 10.786 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.281 10.509 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.059 12.023 -5.549 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.644 12.415 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.014 13.704 -4.968 1.00 0.00 H new ATOM 129 N ASN A 9 -1.287 14.516 -1.371 1.00 0.00 N ATOM 130 CA ASN A 9 -2.411 15.405 -1.423 1.00 0.00 C ATOM 131 C ASN A 9 -3.143 15.253 -2.742 1.00 0.00 C ATOM 132 O ASN A 9 -2.819 15.879 -3.750 1.00 0.00 O ATOM 133 CB ASN A 9 -2.072 16.852 -0.984 1.00 0.00 C ATOM 134 CG ASN A 9 -3.076 17.941 -1.401 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.651 19.023 -1.782 1.00 0.00 O ATOM 136 ND2 ASN A 9 -4.405 17.692 -1.333 1.00 0.00 N ATOM 0 H ASN A 9 -1.478 13.738 -0.740 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.131 15.109 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.981 16.868 0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.095 17.113 -1.390 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.074 18.414 -1.602 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.738 16.783 -1.012 1.00 0.00 H new ATOM 143 N LEU A 10 -4.180 14.395 -2.731 1.00 0.00 N ATOM 144 CA LEU A 10 -4.998 14.136 -3.891 1.00 0.00 C ATOM 145 C LEU A 10 -6.280 14.899 -3.600 1.00 0.00 C ATOM 146 O LEU A 10 -6.230 16.085 -3.263 1.00 0.00 O ATOM 147 CB LEU A 10 -5.219 12.618 -4.124 1.00 0.00 C ATOM 148 CG LEU A 10 -3.911 11.849 -4.419 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.669 10.722 -3.401 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.885 11.316 -5.859 1.00 0.00 C ATOM 0 H LEU A 10 -4.461 13.868 -1.904 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.536 14.463 -4.823 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.695 12.188 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.908 12.482 -4.957 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.091 12.560 -4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.740 10.206 -3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.598 11.146 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.497 10.014 -3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.951 10.781 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.725 10.639 -6.011 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.960 12.150 -6.557 1.00 0.00 H new ATOM 162 N ASP A 11 -7.460 14.261 -3.715 1.00 0.00 N ATOM 163 CA ASP A 11 -8.772 14.831 -3.478 1.00 0.00 C ATOM 164 C ASP A 11 -9.064 15.096 -1.993 1.00 0.00 C ATOM 165 O ASP A 11 -10.028 14.589 -1.422 1.00 0.00 O ATOM 166 CB ASP A 11 -9.888 13.906 -4.079 1.00 0.00 C ATOM 167 CG ASP A 11 -9.397 13.028 -5.221 1.00 0.00 C ATOM 168 OD1 ASP A 11 -8.519 12.160 -4.952 1.00 0.00 O ATOM 169 OD2 ASP A 11 -9.886 13.213 -6.363 1.00 0.00 O ATOM 0 H ASP A 11 -7.511 13.281 -3.992 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.776 15.799 -3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.287 13.271 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.710 14.526 -4.435 1.00 0.00 H new ATOM 174 N ASP A 12 -8.221 15.914 -1.328 1.00 0.00 N ATOM 175 CA ASP A 12 -8.367 16.258 0.071 1.00 0.00 C ATOM 176 C ASP A 12 -8.009 17.765 0.283 1.00 0.00 C ATOM 177 O ASP A 12 -7.186 18.411 -0.362 1.00 0.00 O ATOM 178 CB ASP A 12 -7.475 15.345 0.969 1.00 0.00 C ATOM 179 CG ASP A 12 -7.695 15.572 2.461 1.00 0.00 C ATOM 180 OD1 ASP A 12 -8.745 16.168 2.831 1.00 0.00 O ATOM 181 OD2 ASP A 12 -6.791 15.181 3.242 1.00 0.00 O ATOM 0 H ASP A 12 -7.413 16.352 -1.770 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.404 16.095 0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.681 14.301 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.427 15.525 0.731 1.00 0.00 H new HETATM 186 N NH2 A 13 -8.642 18.363 1.313 1.00 0.00 N TER 189 NH2 A 13 CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 176 186 CONECT 186 176 187 188 CONECT 187 186 CONECT 188 186 END