USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (2 hets) HEADER CELL INVASION 28-JUL-14 2MSA TITLE STRUCTURAL AND IMMUNOLOGICAL ANALYSIS OF CIRCUMSPOROZOITE PROTEIN TITLE 2 PEPTIDES: A FURTHER STEP IN THE IDENTIFICATION OF POTENTIAL TITLE 3 COMPONENTS OF A MINIMAL SUBUNIT-BASED, CHEMICALLY SYNTHESISED TITLE 4 ANTIMALARIAL VACCINE. COMPND MOL_ID: 1; COMPND 2 MOLECULE: CIRCUMSPOROZOITE PROTEIN PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; SOURCE 4 ORGANISM_TAXID: 5833 KEYWDS CLASIC TURN TYPE II, CELL INVASION EXPDTA SOLUTION NMR AUTHOR B.ADRIANA,V.MAGNOLIA,P.E.MANUEL REVDAT 1 03-SEP-14 2MSA 0 JRNL AUTH A.BERMUDEZ,M.VANEGAS,M.E.PATARROYO JRNL TITL STRUCTURAL AND IMMUNOLOGICAL ANALYSIS OF CIRCUMSPOROZOITE JRNL TITL 2 PROTEIN PEPTIDES: A FURTHER STEP IN THE IDENTIFICATION OF JRNL TITL 3 POTENTIAL COMPONENTS OF A MINIMAL SUBUNIT-BASED, CHEMICALLY JRNL TITL 4 SYNTHESISED ANTIMALARIAL VACCINE. JRNL REF VACCINE V. 26 6908 2008 JRNL REFN ISSN 0264-410X JRNL PMID 18930095 JRNL DOI 10.1016/J.VACCINE.2008.09.071 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : INSIGHTII REMARK 3 AUTHORS : ACCELRYS SOFTWARE INC. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2MSA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-AUG-14. REMARK 100 THE RCSB ID CODE IS RCSB103991. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 295 REMARK 210 PH : 3.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 8 MM PROTEIN, TRIFLUOROETHANOL/ REMARK 210 WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D REMARK 210 1H-1H NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : INSIGHTII REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 8 CD GLU A 8 OE2 0.120 REMARK 500 REMARK 500 REMARK: NULL 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 PRO A 10 CA - N - CD ANGL. DEV. = -9.9 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25112 RELATED DB: BMRB DBREF 2MSA A 1 15 PDB 2MSA 2MSA 1 15 SEQRES 1 A 15 LYS ASN SER PHE SER LEU GLY GLU ASN PRO ASN ALA ASN SEQRES 2 A 15 PRO NH2 HET NH2 A 15 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N LINK C PRO A 14 N NH2 A 15 1555 1555 1.33 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.190 0.069 -0.601 1.00 0.00 N ATOM 2 CA LYS A 1 -19.962 0.017 -1.424 1.00 0.00 C ATOM 3 C LYS A 1 -18.739 -0.086 -0.474 1.00 0.00 C ATOM 4 O LYS A 1 -18.410 0.869 0.240 1.00 0.00 O ATOM 5 CB LYS A 1 -19.918 1.244 -2.372 1.00 0.00 C ATOM 6 CG LYS A 1 -18.788 1.197 -3.429 1.00 0.00 C ATOM 7 CD LYS A 1 -18.779 2.379 -4.425 1.00 0.00 C ATOM 8 CE LYS A 1 -18.432 3.772 -3.855 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.037 3.882 -3.385 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.021 0.138 -1.222 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.259 -0.794 -0.025 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.154 0.900 0.024 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.946 -0.862 -2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.876 1.325 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.800 2.147 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.828 1.169 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.875 0.267 -3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.066 2.150 -5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.763 2.438 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.609 4.525 -4.623 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.105 3.996 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.870 4.840 -3.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.869 3.186 -2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.388 3.698 -4.177 1.00 0.00 H new ATOM 23 N ASN A 2 -18.063 -1.251 -0.490 1.00 0.00 N ATOM 24 CA ASN A 2 -16.919 -1.544 0.407 1.00 0.00 C ATOM 25 C ASN A 2 -15.606 -0.938 -0.165 1.00 0.00 C ATOM 26 O ASN A 2 -15.169 -1.300 -1.263 1.00 0.00 O ATOM 27 CB ASN A 2 -16.767 -3.076 0.637 1.00 0.00 C ATOM 28 CG ASN A 2 -17.801 -3.717 1.586 1.00 0.00 C ATOM 29 OD1 ASN A 2 -17.537 -3.936 2.768 1.00 0.00 O ATOM 30 ND2 ASN A 2 -18.988 -4.031 1.091 1.00 0.00 N ATOM 0 H ASN A 2 -18.291 -2.017 -1.123 1.00 0.00 H new ATOM 0 HA ASN A 2 -17.119 -1.079 1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -16.828 -3.577 -0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -15.770 -3.268 1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -19.694 -4.459 1.691 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -19.197 -3.845 0.110 1.00 0.00 H new ATOM 37 N SER A 3 -14.978 -0.034 0.610 1.00 0.00 N ATOM 38 CA SER A 3 -13.720 0.640 0.217 1.00 0.00 C ATOM 39 C SER A 3 -12.478 -0.272 0.430 1.00 0.00 C ATOM 40 O SER A 3 -12.193 -0.696 1.555 1.00 0.00 O ATOM 41 CB SER A 3 -13.601 1.976 0.961 1.00 0.00 C ATOM 42 OG SER A 3 -12.477 2.723 0.508 1.00 0.00 O ATOM 0 H SER A 3 -15.325 0.251 1.526 1.00 0.00 H new ATOM 0 HA SER A 3 -13.752 0.846 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.510 2.559 0.814 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.510 1.792 2.031 1.00 0.00 H new ATOM 0 HG SER A 3 -12.428 3.570 0.999 1.00 0.00 H new ATOM 48 N PHE A 4 -11.740 -0.542 -0.664 1.00 0.00 N ATOM 49 CA PHE A 4 -10.527 -1.394 -0.637 1.00 0.00 C ATOM 50 C PHE A 4 -9.293 -0.631 -0.069 1.00 0.00 C ATOM 51 O PHE A 4 -8.944 0.455 -0.545 1.00 0.00 O ATOM 52 CB PHE A 4 -10.272 -1.981 -2.045 1.00 0.00 C ATOM 53 CG PHE A 4 -9.116 -2.999 -2.147 1.00 0.00 C ATOM 54 CD1 PHE A 4 -9.319 -4.337 -1.792 1.00 0.00 C ATOM 55 CD2 PHE A 4 -7.839 -2.580 -2.540 1.00 0.00 C ATOM 56 CE1 PHE A 4 -8.259 -5.241 -1.825 1.00 0.00 C ATOM 57 CE2 PHE A 4 -6.781 -3.484 -2.568 1.00 0.00 C ATOM 58 CZ PHE A 4 -6.991 -4.813 -2.211 1.00 0.00 C ATOM 0 H PHE A 4 -11.964 -0.179 -1.590 1.00 0.00 H new ATOM 0 HA PHE A 4 -10.695 -2.225 0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -11.187 -2.463 -2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.068 -1.158 -2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -10.301 -4.671 -1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.674 -1.551 -2.823 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.421 -6.273 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.797 -3.154 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.169 -5.513 -2.233 1.00 0.00 H new ATOM 68 N SER A 5 -8.618 -1.254 0.916 1.00 0.00 N ATOM 69 CA SER A 5 -7.399 -0.701 1.540 1.00 0.00 C ATOM 70 C SER A 5 -6.146 -1.010 0.671 1.00 0.00 C ATOM 71 O SER A 5 -5.758 -2.173 0.510 1.00 0.00 O ATOM 72 CB SER A 5 -7.271 -1.218 2.979 1.00 0.00 C ATOM 73 OG SER A 5 -6.172 -0.610 3.649 1.00 0.00 O ATOM 0 H SER A 5 -8.902 -2.155 1.302 1.00 0.00 H new ATOM 0 HA SER A 5 -7.475 0.385 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.192 -1.013 3.525 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.141 -2.300 2.969 1.00 0.00 H new ATOM 0 HG SER A 5 -6.115 -0.956 4.564 1.00 0.00 H new ATOM 79 N LEU A 6 -5.520 0.051 0.129 1.00 0.00 N ATOM 80 CA LEU A 6 -4.317 -0.056 -0.724 1.00 0.00 C ATOM 81 C LEU A 6 -3.031 -0.230 0.132 1.00 0.00 C ATOM 82 O LEU A 6 -2.716 0.619 0.975 1.00 0.00 O ATOM 83 CB LEU A 6 -4.192 1.183 -1.651 1.00 0.00 C ATOM 84 CG LEU A 6 -5.239 1.317 -2.802 1.00 0.00 C ATOM 85 CD1 LEU A 6 -5.061 2.679 -3.483 1.00 0.00 C ATOM 86 CD2 LEU A 6 -5.135 0.187 -3.842 1.00 0.00 C ATOM 0 H LEU A 6 -5.834 1.011 0.270 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.427 -0.945 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.254 2.077 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.198 1.173 -2.097 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.231 1.237 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.788 2.781 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.214 3.474 -2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.054 2.752 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.888 0.335 -4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.143 0.198 -4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.301 -0.773 -3.354 1.00 0.00 H new ATOM 98 N GLY A 7 -2.293 -1.328 -0.114 1.00 0.00 N ATOM 99 CA GLY A 7 -1.019 -1.610 0.588 1.00 0.00 C ATOM 100 C GLY A 7 0.194 -1.049 -0.178 1.00 0.00 C ATOM 101 O GLY A 7 0.849 -1.780 -0.926 1.00 0.00 O ATOM 0 H GLY A 7 -2.555 -2.040 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.051 -1.175 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.904 -2.687 0.713 1.00 0.00 H new ATOM 105 N GLU A 8 0.496 0.241 0.055 1.00 0.00 N ATOM 106 CA GLU A 8 1.622 0.952 -0.597 1.00 0.00 C ATOM 107 C GLU A 8 2.989 0.588 0.049 1.00 0.00 C ATOM 108 O GLU A 8 3.175 0.738 1.262 1.00 0.00 O ATOM 109 CB GLU A 8 1.384 2.503 -0.509 1.00 0.00 C ATOM 110 CG GLU A 8 0.082 3.054 -1.144 1.00 0.00 C ATOM 111 CD GLU A 8 -0.026 2.848 -2.659 1.00 0.00 C ATOM 112 OE1 GLU A 8 0.422 3.644 -3.484 1.00 0.00 O ATOM 113 OE2 GLU A 8 -0.673 1.682 -2.982 1.00 0.00 O ATOM 0 H GLU A 8 -0.033 0.826 0.702 1.00 0.00 H new ATOM 0 HA GLU A 8 1.658 0.639 -1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.394 2.788 0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.229 3.002 -0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.772 2.576 -0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.012 4.120 -0.930 1.00 0.00 H new ATOM 121 N ASN A 9 3.942 0.132 -0.786 1.00 0.00 N ATOM 122 CA ASN A 9 5.299 -0.262 -0.338 1.00 0.00 C ATOM 123 C ASN A 9 6.211 0.994 -0.097 1.00 0.00 C ATOM 124 O ASN A 9 6.380 1.773 -1.042 1.00 0.00 O ATOM 125 CB ASN A 9 5.909 -1.239 -1.383 1.00 0.00 C ATOM 126 CG ASN A 9 7.271 -1.856 -0.996 1.00 0.00 C ATOM 127 OD1 ASN A 9 8.326 -1.358 -1.388 1.00 0.00 O ATOM 128 ND2 ASN A 9 7.282 -2.935 -0.227 1.00 0.00 N ATOM 0 H ASN A 9 3.797 0.025 -1.790 1.00 0.00 H new ATOM 0 HA ASN A 9 5.232 -0.773 0.622 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.199 -2.048 -1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.025 -0.708 -2.328 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.169 -3.359 0.044 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.403 -3.342 0.094 1.00 0.00 H new ATOM 135 N PRO A 10 6.889 1.162 1.079 1.00 0.00 N ATOM 136 CA PRO A 10 7.759 2.292 1.406 1.00 0.00 C ATOM 137 C PRO A 10 8.816 2.794 0.386 1.00 0.00 C ATOM 138 O PRO A 10 9.374 2.002 -0.383 1.00 0.00 O ATOM 139 CB PRO A 10 8.340 1.962 2.786 1.00 0.00 C ATOM 140 CG PRO A 10 7.610 0.725 3.247 1.00 0.00 C ATOM 141 CD PRO A 10 6.377 0.788 2.396 1.00 0.00 C ATOM 0 HA PRO A 10 7.134 3.184 1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.414 1.785 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.191 2.788 3.482 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.186 -0.183 3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.378 0.755 4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.860 -0.171 2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.666 1.523 2.774 1.00 0.00 H new ATOM 149 N ASN A 11 9.108 4.111 0.432 1.00 0.00 N ATOM 150 CA ASN A 11 10.127 4.757 -0.440 1.00 0.00 C ATOM 151 C ASN A 11 11.547 4.157 -0.180 1.00 0.00 C ATOM 152 O ASN A 11 12.056 4.199 0.945 1.00 0.00 O ATOM 153 CB ASN A 11 9.992 6.305 -0.391 1.00 0.00 C ATOM 154 CG ASN A 11 10.599 7.057 0.805 1.00 0.00 C ATOM 155 OD1 ASN A 11 9.931 7.402 1.780 1.00 0.00 O ATOM 156 ND2 ASN A 11 11.891 7.306 0.714 1.00 0.00 N ATOM 0 H ASN A 11 8.649 4.760 1.071 1.00 0.00 H new ATOM 0 HA ASN A 11 9.944 4.519 -1.488 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.444 6.706 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.930 6.547 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 11 12.369 7.800 1.467 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.412 7.005 -0.110 1.00 0.00 H new ATOM 163 N ALA A 12 12.146 3.571 -1.237 1.00 0.00 N ATOM 164 CA ALA A 12 13.494 2.927 -1.193 1.00 0.00 C ATOM 165 C ALA A 12 13.598 1.717 -0.194 1.00 0.00 C ATOM 166 O ALA A 12 14.585 1.582 0.538 1.00 0.00 O ATOM 167 CB ALA A 12 14.611 4.004 -0.986 1.00 0.00 C ATOM 0 H ALA A 12 11.711 3.526 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 12 13.655 2.466 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.585 3.517 -0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.587 4.717 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.440 4.530 -0.047 1.00 0.00 H new ATOM 173 N ASN A 13 12.588 0.814 -0.203 1.00 0.00 N ATOM 174 CA ASN A 13 12.541 -0.377 0.679 1.00 0.00 C ATOM 175 C ASN A 13 13.420 -1.545 0.108 1.00 0.00 C ATOM 176 O ASN A 13 13.226 -1.892 -1.063 1.00 0.00 O ATOM 177 CB ASN A 13 11.050 -0.785 0.858 1.00 0.00 C ATOM 178 CG ASN A 13 10.784 -1.933 1.853 1.00 0.00 C ATOM 179 OD1 ASN A 13 10.662 -3.095 1.466 1.00 0.00 O ATOM 180 ND2 ASN A 13 10.693 -1.639 3.142 1.00 0.00 N ATOM 0 H ASN A 13 11.782 0.891 -0.823 1.00 0.00 H new ATOM 0 HA ASN A 13 12.965 -0.142 1.655 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.490 0.091 1.185 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.652 -1.073 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.520 -2.379 3.823 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.796 -0.673 3.453 1.00 0.00 H new ATOM 187 N PRO A 14 14.317 -2.225 0.885 1.00 0.00 N ATOM 188 CA PRO A 14 15.175 -3.329 0.403 1.00 0.00 C ATOM 189 C PRO A 14 14.450 -4.571 -0.181 1.00 0.00 C ATOM 190 O PRO A 14 13.577 -5.170 0.449 1.00 0.00 O ATOM 191 CB PRO A 14 16.117 -3.663 1.559 1.00 0.00 C ATOM 192 CG PRO A 14 15.528 -2.945 2.730 1.00 0.00 C ATOM 193 CD PRO A 14 14.874 -1.727 2.143 1.00 0.00 C ATOM 0 HA PRO A 14 15.714 -2.988 -0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 14 16.167 -4.738 1.735 1.00 0.00 H new ATOM 0 HB3 PRO A 14 17.133 -3.326 1.355 1.00 0.00 H new ATOM 0 HG2 PRO A 14 14.804 -3.569 3.254 1.00 0.00 H new ATOM 0 HG3 PRO A 14 16.296 -2.672 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 14 14.099 -1.330 2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 14 15.592 -0.924 1.976 1.00 0.00 H new HETATM 201 N NH2 A 15 14.800 -4.975 -1.393 1.00 0.00 N TER 204 NH2 A 15 CONECT 189 201 CONECT 201 189 202 203 CONECT 202 201 CONECT 203 201 END