HEADER ANTIBIOTIC 31-JAN-00 1EE7
TITLE NMR STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC
TITLE 2 MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PEPTAIBOL;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: APIOCREA CHRYSOSPERMA;
SOURCE 3 ORGANISM_COMMON: FUNGI
KEYWDS CHRYSOSPERMIN C, PEPTAIBOL, PEPTIDE ANTIBIOTIC
EXPDTA NMR, MINIMIZED DG STRUCTURE, CLOSEST TO AVERAGE STRUCTURE
AUTHOR R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,B.HEISE,
AUTHOR 2 L.R.BROWN
REVDAT 1 10-MAY-00 1EE7 0
JRNL AUTH R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,
JRNL AUTH 2 B.HEISE,L.R.BROWN
JRNL TITL THE NMR SOLUTION STRUCTURE OF THE ION CHANNEL
JRNL TITL 2 PEPTAIBOL CHRYSOSPERMIN C BOUND TO
JRNL TITL 3 DODECYLPHOSPHOCHOLINE MICELLES
JRNL REF EUR.J.BIOCHEM. V. 267 1784 2000
JRNL REFN ASTM EJBCAI IX ISSN 0014-2956
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : OPAL 2.6
REMARK 3 AUTHORS : LUGINBUEHL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A
REMARK 3 TOTAL OF 379 RESTRAINTS, 338 ARE NOE-DERIVED DISTANCE
REMARK 3 CONSTRAINTS, 40 DIHEDRAL ANGLE RESTRAINTS, 1 DISTANCE
REMARK 3 CONSTRAINT FOR A HYDROGEN BOND
REMARK 4
REMARK 4 1EE7 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-2000.
REMARK 100 THE RCSB ID CODE IS RCSB010486.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 318.00
REMARK 210 PH : 4.00
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 6.0 MM NA-CHRYSOSPERMIN
REMARK 210 C IN DPC-MICELLES 1:50,
REMARK 210 4.3 MM SEL. 13C/15N-LAB.
REMARK 210 CHRYSOSPERMIN C IN DPC-
REMARK 210 MISCELLES 1:50
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY,
REMARK 210 TOCSY, HET-TOCSY, HMBC,
REMARK 210 H(N)CO
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS, INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.5
REMARK 210 METHOD USED : HYBRID DISTANCE
REMARK 210 GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED DG STRUCTURE,
REMARK 210 CLOSEST TO AVERAGE
REMARK 210 STRUCTURE
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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 AIB A 3 O2
REMARK 470 AIB A 5 O2
REMARK 470 AIB A 10 O2
REMARK 470 AIB A 11 O2
REMARK 470 AIB A 14 O2
REMARK 470 AIB A 16 O2
REMARK 470 AIB A 17 O2
REMARK 470 AIB A 18 O2
SEQRES 1 A 20 ACE PHE AIB SER AIB DIV LEU GLN GLY AIB AIB ALA ALA
SEQRES 2 A 20 AIB PRO AIB AIB AIB GLN TPL
MODRES 1EE7 AIB A 3 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 5 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 DIV A 6 VAL D-ISOVALINE
MODRES 1EE7 AIB A 10 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 11 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 14 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 16 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 17 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 AIB A 18 ALA ALPHA-AMINOISOBUTYRIC ACID
MODRES 1EE7 TPL A 20 TRP TRYTOPHANOL
HET ACE A 1 6
HET AIB A 3 13
HET AIB A 5 13
HET DIV A 6 16
HET AIB A 10 13
HET AIB A 11 13
HET AIB A 14 13
HET AIB A 16 13
HET AIB A 17 13
HET AIB A 18 13
HET TPL A 20 27
HETNAM ACE ACETYL GROUP
HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID
HETNAM DIV D-ISOVALINE
HETNAM TPL TRYPTOPHANOL
HETSYN TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
FORMUL 1 ACE C2 H3 O1
FORMUL 1 AIB 8(C4 H9 N1 O2)
FORMUL 1 DIV C5 H11 N1 O2
FORMUL 1 TPL C11 H14 N2 O1
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
HETATM 1 C ACE A 1 -13.218 -2.653 0.197 1.00 0.00 C
HETATM 2 O ACE A 1 -12.296 -1.935 0.580 1.00 0.00 O
HETATM 3 CH3 ACE A 1 -14.634 -2.277 0.471 1.00 0.00 C
HETATM 4 1H ACE A 1 -15.093 -3.029 1.111 1.00 0.00 H
HETATM 5 2H ACE A 1 -14.662 -1.308 0.970 1.00 0.00 H
HETATM 6 3H ACE A 1 -15.182 -2.216 -0.470 1.00 0.00 H
ATOM 7 N PHE A 2 -13.059 -3.787 -0.469 1.00 0.00 N
ATOM 8 CA PHE A 2 -11.733 -4.278 -0.805 1.00 0.00 C
ATOM 9 C PHE A 2 -10.944 -3.230 -1.592 1.00 0.00 C
ATOM 10 O PHE A 2 -9.740 -3.078 -1.396 1.00 0.00 O
ATOM 11 CB PHE A 2 -11.924 -5.519 -1.679 1.00 0.00 C
ATOM 12 CG PHE A 2 -10.640 -6.314 -1.920 1.00 0.00 C
ATOM 13 CD1 PHE A 2 -10.206 -7.204 -0.987 1.00 0.00 C
ATOM 14 CD2 PHE A 2 -9.931 -6.131 -3.066 1.00 0.00 C
ATOM 15 CE1 PHE A 2 -9.014 -7.942 -1.210 1.00 0.00 C
ATOM 16 CE2 PHE A 2 -8.739 -6.870 -3.289 1.00 0.00 C
ATOM 17 CZ PHE A 2 -8.305 -7.760 -2.357 1.00 0.00 C
ATOM 18 H PHE A 2 -13.814 -4.366 -0.776 1.00 0.00 H
ATOM 19 HA PHE A 2 -11.219 -4.489 0.133 1.00 0.00 H
ATOM 20 1HB PHE A 2 -12.661 -6.171 -1.211 1.00 0.00 H
ATOM 21 2HB PHE A 2 -12.335 -5.213 -2.642 1.00 0.00 H
ATOM 22 HD1 PHE A 2 -10.774 -7.351 -0.068 1.00 0.00 H
ATOM 23 HD2 PHE A 2 -10.278 -5.418 -3.814 1.00 0.00 H
ATOM 24 HE1 PHE A 2 -8.667 -8.656 -0.463 1.00 0.00 H
ATOM 25 HE2 PHE A 2 -8.171 -6.723 -4.208 1.00 0.00 H
ATOM 26 HZ PHE A 2 -7.390 -8.326 -2.528 1.00 0.00 H
HETATM 27 N AIB A 3 -11.637 -2.505 -2.489 1.00 0.00 N
HETATM 28 CA AIB A 3 -11.025 -1.412 -3.245 1.00 0.00 C
HETATM 29 C AIB A 3 -10.429 -0.362 -2.305 1.00 0.00 C
HETATM 30 O1 AIB A 3 -9.281 0.048 -2.474 1.00 0.00 O
HETATM 31 CB1 AIB A 3 -12.151 -0.716 -4.012 1.00 0.00 C
HETATM 32 CB2 AIB A 3 -9.960 -1.943 -4.206 1.00 0.00 C
HETATM 33 1HN AIB A 3 -12.617 -2.682 -2.598 1.00 0.00 H
HETATM 34 1HB1 AIB A 3 -13.055 -0.678 -3.384 1.00 0.00 H
HETATM 35 2HB1 AIB A 3 -12.391 -1.266 -4.933 1.00 0.00 H
HETATM 36 3HB1 AIB A 3 -11.876 0.312 -4.289 1.00 0.00 H
HETATM 37 1HB2 AIB A 3 -10.380 -2.201 -5.189 1.00 0.00 H
HETATM 38 2HB2 AIB A 3 -9.499 -2.849 -3.781 1.00 0.00 H
HETATM 39 3HB2 AIB A 3 -9.173 -1.185 -4.346 1.00 0.00 H
ATOM 40 N SER A 4 -11.230 0.033 -1.326 1.00 0.00 N
ATOM 41 CA SER A 4 -10.790 1.014 -0.349 1.00 0.00 C
ATOM 42 C SER A 4 -9.967 0.331 0.744 1.00 0.00 C
ATOM 43 O SER A 4 -9.326 1.000 1.553 1.00 0.00 O
ATOM 44 CB SER A 4 -11.982 1.751 0.266 1.00 0.00 C
ATOM 45 OG SER A 4 -12.752 2.436 -0.718 1.00 0.00 O
ATOM 46 H SER A 4 -12.162 -0.306 -1.196 1.00 0.00 H
ATOM 47 HA SER A 4 -10.175 1.721 -0.906 1.00 0.00 H
ATOM 48 1HB SER A 4 -12.617 1.037 0.791 1.00 0.00 H
ATOM 49 2HB SER A 4 -11.623 2.464 1.007 1.00 0.00 H
ATOM 50 HG SER A 4 -12.478 3.396 -0.759 1.00 0.00 H
HETATM 51 N AIB A 5 -9.989 -1.014 0.762 1.00 0.00 N
HETATM 52 CA AIB A 5 -9.178 -1.793 1.697 1.00 0.00 C
HETATM 53 C AIB A 5 -7.716 -1.840 1.249 1.00 0.00 C
HETATM 54 O1 AIB A 5 -6.809 -1.637 2.055 1.00 0.00 O
HETATM 55 CB1 AIB A 5 -9.694 -3.233 1.641 1.00 0.00 C
HETATM 56 CB2 AIB A 5 -9.290 -1.231 3.116 1.00 0.00 C
HETATM 57 1HN AIB A 5 -10.533 -1.496 0.073 1.00 0.00 H
HETATM 58 1HB1 AIB A 5 -9.340 -3.785 2.526 1.00 0.00 H
HETATM 59 2HB1 AIB A 5 -9.322 -3.743 0.741 1.00 0.00 H
HETATM 60 3HB1 AIB A 5 -10.793 -3.268 1.624 1.00 0.00 H
HETATM 61 1HB2 AIB A 5 -8.318 -0.897 3.508 1.00 0.00 H
HETATM 62 2HB2 AIB A 5 -9.683 -2.010 3.790 1.00 0.00 H
HETATM 63 3HB2 AIB A 5 -9.987 -0.379 3.125 1.00 0.00 H
HETATM 64 N DIV A 6 -7.509 -2.098 -0.064 1.00 0.00 N
HETATM 65 CA DIV A 6 -6.176 -2.152 -0.696 1.00 0.00 C
HETATM 66 CB1 DIV A 6 -5.190 -3.044 0.124 1.00 0.00 C
HETATM 67 CG1 DIV A 6 -5.561 -4.547 0.208 1.00 0.00 C
HETATM 68 CB2 DIV A 6 -6.303 -2.543 -2.202 1.00 0.00 C
HETATM 69 C DIV A 6 -5.606 -0.735 -0.657 1.00 0.00 C
HETATM 70 O DIV A 6 -4.438 -0.618 -0.319 1.00 0.00 O
HETATM 71 1HN DIV A 6 -8.298 -2.254 -0.661 1.00 0.00 H
HETATM 72 1HB1 DIV A 6 -5.135 -2.691 1.154 1.00 0.00 H
HETATM 73 2HB1 DIV A 6 -4.209 -2.978 -0.346 1.00 0.00 H
HETATM 74 1HG1 DIV A 6 -4.781 -5.166 -0.237 1.00 0.00 H
HETATM 75 2HG1 DIV A 6 -5.658 -4.836 1.255 1.00 0.00 H
HETATM 76 3HG1 DIV A 6 -6.512 -4.748 -0.284 1.00 0.00 H
HETATM 77 1HB2 DIV A 6 -6.282 -3.621 -2.359 1.00 0.00 H
HETATM 78 2HB2 DIV A 6 -5.510 -2.137 -2.829 1.00 0.00 H
HETATM 79 3HB2 DIV A 6 -7.255 -2.167 -2.578 1.00 0.00 H
ATOM 80 N LEU A 7 -6.406 0.275 -0.987 1.00 0.00 N
ATOM 81 CA LEU A 7 -5.919 1.643 -0.967 1.00 0.00 C
ATOM 82 C LEU A 7 -5.144 1.885 0.330 1.00 0.00 C
ATOM 83 O LEU A 7 -4.102 2.539 0.322 1.00 0.00 O
ATOM 84 CB LEU A 7 -7.071 2.625 -1.188 1.00 0.00 C
ATOM 85 CG LEU A 7 -6.933 3.562 -2.389 1.00 0.00 C
ATOM 86 CD1 LEU A 7 -6.445 2.802 -3.624 1.00 0.00 C
ATOM 87 CD2 LEU A 7 -8.242 4.308 -2.656 1.00 0.00 C
ATOM 88 H LEU A 7 -7.361 0.170 -1.263 1.00 0.00 H
ATOM 89 HA LEU A 7 -5.232 1.758 -1.806 1.00 0.00 H
ATOM 90 1HB LEU A 7 -7.992 2.054 -1.301 1.00 0.00 H
ATOM 91 2HB LEU A 7 -7.181 3.233 -0.289 1.00 0.00 H
ATOM 92 HG LEU A 7 -6.178 4.312 -2.153 1.00 0.00 H
ATOM 93 1HD1 LEU A 7 -7.119 2.993 -4.459 1.00 0.00 H
ATOM 94 2HD1 LEU A 7 -5.441 3.137 -3.884 1.00 0.00 H
ATOM 95 3HD1 LEU A 7 -6.427 1.734 -3.409 1.00 0.00 H
ATOM 96 1HD2 LEU A 7 -8.835 4.340 -1.742 1.00 0.00 H
ATOM 97 2HD2 LEU A 7 -8.021 5.325 -2.982 1.00 0.00 H
ATOM 98 3HD2 LEU A 7 -8.803 3.791 -3.435 1.00 0.00 H
ATOM 99 N GLN A 8 -5.683 1.345 1.413 1.00 0.00 N
ATOM 100 CA GLN A 8 -5.055 1.494 2.715 1.00 0.00 C
ATOM 101 C GLN A 8 -3.707 0.771 2.740 1.00 0.00 C
ATOM 102 O GLN A 8 -2.764 1.231 3.382 1.00 0.00 O
ATOM 103 CB GLN A 8 -5.972 0.982 3.827 1.00 0.00 C
ATOM 104 CG GLN A 8 -6.790 2.125 4.433 1.00 0.00 C
ATOM 105 CD GLN A 8 -7.097 1.858 5.908 1.00 0.00 C
ATOM 106 OE1 GLN A 8 -6.305 1.286 6.639 1.00 0.00 O
ATOM 107 NE2 GLN A 8 -8.286 2.304 6.302 1.00 0.00 N
ATOM 108 H GLN A 8 -6.531 0.815 1.411 1.00 0.00 H
ATOM 109 HA GLN A 8 -4.903 2.566 2.842 1.00 0.00 H
ATOM 110 1HB GLN A 8 -6.643 0.221 3.429 1.00 0.00 H
ATOM 111 2HB GLN A 8 -5.376 0.506 4.605 1.00 0.00 H
ATOM 112 1HG GLN A 8 -6.241 3.061 4.335 1.00 0.00 H
ATOM 113 2HG GLN A 8 -7.722 2.242 3.879 1.00 0.00 H
ATOM 114 1HE2 GLN A 8 -8.888 2.766 5.651 1.00 0.00 H
ATOM 115 2HE2 GLN A 8 -8.578 2.177 7.250 1.00 0.00 H
ATOM 116 N GLY A 9 -3.658 -0.348 2.033 1.00 0.00 N
ATOM 117 CA GLY A 9 -2.441 -1.139 1.966 1.00 0.00 C
ATOM 118 C GLY A 9 -1.453 -0.540 0.964 1.00 0.00 C
ATOM 119 O GLY A 9 -0.253 -0.482 1.229 1.00 0.00 O
ATOM 120 H GLY A 9 -4.430 -0.716 1.514 1.00 0.00 H
ATOM 121 1HA GLY A 9 -1.980 -1.188 2.953 1.00 0.00 H
ATOM 122 2HA GLY A 9 -2.683 -2.162 1.677 1.00 0.00 H
HETATM 123 N AIB A 10 -1.969 -0.093 -0.195 1.00 0.00 N
HETATM 124 CA AIB A 10 -1.150 0.582 -1.202 1.00 0.00 C
HETATM 125 C AIB A 10 -0.410 1.777 -0.597 1.00 0.00 C
HETATM 126 O1 AIB A 10 0.805 1.902 -0.749 1.00 0.00 O
HETATM 127 CB1 AIB A 10 -2.110 1.153 -2.247 1.00 0.00 C
HETATM 128 CB2 AIB A 10 -0.163 -0.394 -1.846 1.00 0.00 C
HETATM 129 1HN AIB A 10 -2.956 -0.171 -0.345 1.00 0.00 H
HETATM 130 1HB1 AIB A 10 -3.148 0.921 -1.960 1.00 0.00 H
HETATM 131 2HB1 AIB A 10 -1.916 0.711 -3.235 1.00 0.00 H
HETATM 132 3HB1 AIB A 10 -2.009 2.244 -2.336 1.00 0.00 H
HETATM 133 1HB2 AIB A 10 0.726 0.116 -2.244 1.00 0.00 H
HETATM 134 2HB2 AIB A 10 -0.658 -0.922 -2.678 1.00 0.00 H
HETATM 135 3HB2 AIB A 10 0.160 -1.141 -1.104 1.00 0.00 H
HETATM 136 N AIB A 11 -1.152 2.650 0.106 1.00 0.00 N
HETATM 137 CA AIB A 11 -0.557 3.777 0.824 1.00 0.00 C
HETATM 138 C AIB A 11 0.399 3.290 1.915 1.00 0.00 C
HETATM 139 O1 AIB A 11 1.370 3.970 2.244 1.00 0.00 O
HETATM 140 CB1 AIB A 11 -1.698 4.501 1.541 1.00 0.00 C
HETATM 141 CB2 AIB A 11 0.163 4.720 -0.142 1.00 0.00 C
HETATM 142 1HN AIB A 11 -2.137 2.487 0.190 1.00 0.00 H
HETATM 143 1HB1 AIB A 11 -2.160 5.229 0.856 1.00 0.00 H
HETATM 144 2HB1 AIB A 11 -1.322 5.042 2.421 1.00 0.00 H
HETATM 145 3HB1 AIB A 11 -2.474 3.798 1.879 1.00 0.00 H
HETATM 146 1HB2 AIB A 11 -0.540 5.280 -0.776 1.00 0.00 H
HETATM 147 2HB2 AIB A 11 0.828 4.136 -0.799 1.00 0.00 H
HETATM 148 3HB2 AIB A 11 0.776 5.437 0.425 1.00 0.00 H
ATOM 149 N ALA A 12 0.099 2.109 2.436 1.00 0.00 N
ATOM 150 CA ALA A 12 0.928 1.514 3.470 1.00 0.00 C
ATOM 151 C ALA A 12 2.083 0.752 2.817 1.00 0.00 C
ATOM 152 O ALA A 12 3.037 0.368 3.490 1.00 0.00 O
ATOM 153 CB ALA A 12 0.067 0.617 4.362 1.00 0.00 C
ATOM 154 H ALA A 12 -0.693 1.562 2.162 1.00 0.00 H
ATOM 155 HA ALA A 12 1.335 2.324 4.076 1.00 0.00 H
ATOM 156 1HB ALA A 12 0.442 0.654 5.385 1.00 0.00 H
ATOM 157 2HB ALA A 12 -0.965 0.966 4.340 1.00 0.00 H
ATOM 158 3HB ALA A 12 0.112 -0.409 3.996 1.00 0.00 H
ATOM 159 N ALA A 13 1.957 0.556 1.513 1.00 0.00 N
ATOM 160 CA ALA A 13 2.978 -0.154 0.761 1.00 0.00 C
ATOM 161 C ALA A 13 3.839 0.856 -0.001 1.00 0.00 C
ATOM 162 O ALA A 13 4.915 0.515 -0.490 1.00 0.00 O
ATOM 163 CB ALA A 13 2.313 -1.171 -0.169 1.00 0.00 C
ATOM 164 H ALA A 13 1.177 0.871 0.972 1.00 0.00 H
ATOM 165 HA ALA A 13 3.605 -0.688 1.475 1.00 0.00 H
ATOM 166 1HB ALA A 13 2.086 -0.697 -1.124 1.00 0.00 H
ATOM 167 2HB ALA A 13 2.989 -2.011 -0.332 1.00 0.00 H
ATOM 168 3HB ALA A 13 1.391 -1.531 0.287 1.00 0.00 H
HETATM 169 N AIB A 14 3.354 2.107 -0.096 1.00 0.00 N
HETATM 170 CA AIB A 14 4.115 3.190 -0.720 1.00 0.00 C
HETATM 171 C AIB A 14 5.573 3.174 -0.256 1.00 0.00 C
HETATM 172 O1 AIB A 14 6.489 3.245 -1.075 1.00 0.00 O
HETATM 173 CB1 AIB A 14 3.515 4.504 -0.214 1.00 0.00 C
HETATM 174 CB2 AIB A 14 4.032 3.107 -2.245 1.00 0.00 C
HETATM 175 1HN AIB A 14 2.470 2.315 0.326 1.00 0.00 H
HETATM 176 1HB1 AIB A 14 4.235 5.004 0.453 1.00 0.00 H
HETATM 177 2HB1 AIB A 14 2.591 4.316 0.351 1.00 0.00 H
HETATM 178 3HB1 AIB A 14 3.276 5.185 -1.043 1.00 0.00 H
HETATM 179 1HB2 AIB A 14 4.302 4.058 -2.728 1.00 0.00 H
HETATM 180 2HB2 AIB A 14 3.003 2.849 -2.544 1.00 0.00 H
HETATM 181 3HB2 AIB A 14 4.708 2.320 -2.613 1.00 0.00 H
ATOM 182 N PRO A 15 5.748 3.062 1.087 1.00 0.00 N
ATOM 183 CA PRO A 15 7.079 3.018 1.668 1.00 0.00 C
ATOM 184 C PRO A 15 7.734 1.655 1.435 1.00 0.00 C
ATOM 185 O PRO A 15 8.809 1.572 0.844 1.00 0.00 O
ATOM 186 CB PRO A 15 6.876 3.336 3.141 1.00 0.00 C
ATOM 187 CG PRO A 15 5.403 3.089 3.422 1.00 0.00 C
ATOM 188 CD PRO A 15 4.686 2.976 2.086 1.00 0.00 C
ATOM 189 HA PRO A 15 7.674 3.687 1.223 1.00 0.00 H
ATOM 190 1HB PRO A 15 7.505 2.703 3.767 1.00 0.00 H
ATOM 191 2HB PRO A 15 7.148 4.369 3.358 1.00 0.00 H
ATOM 192 1HG PRO A 15 5.273 2.176 4.003 1.00 0.00 H
ATOM 193 2HG PRO A 15 4.985 3.904 4.012 1.00 0.00 H
ATOM 194 1HD PRO A 15 4.143 2.034 2.006 1.00 0.00 H
ATOM 195 2HD PRO A 15 3.957 3.776 1.959 1.00 0.00 H
HETATM 196 N AIB A 16 7.073 0.583 1.907 1.00 0.00 N
HETATM 197 CA AIB A 16 7.542 -0.784 1.676 1.00 0.00 C
HETATM 198 C AIB A 16 8.233 -0.904 0.316 1.00 0.00 C
HETATM 199 O1 AIB A 16 9.292 -1.521 0.206 1.00 0.00 O
HETATM 200 CB1 AIB A 16 6.300 -1.675 1.609 1.00 0.00 C
HETATM 201 CB2 AIB A 16 8.476 -1.237 2.799 1.00 0.00 C
HETATM 202 1HN AIB A 16 6.201 0.723 2.379 1.00 0.00 H
HETATM 203 1HB1 AIB A 16 6.604 -2.733 1.644 1.00 0.00 H
HETATM 204 2HB1 AIB A 16 5.748 -1.502 0.675 1.00 0.00 H
HETATM 205 3HB1 AIB A 16 5.617 -1.481 2.450 1.00 0.00 H
HETATM 206 1HB2 AIB A 16 8.513 -0.513 3.626 1.00 0.00 H
HETATM 207 2HB2 AIB A 16 9.498 -1.357 2.402 1.00 0.00 H
HETATM 208 3HB2 AIB A 16 8.140 -2.208 3.194 1.00 0.00 H
HETATM 209 N AIB A 17 7.631 -0.293 -0.720 1.00 0.00 N
HETATM 210 CA AIB A 17 8.237 -0.240 -2.051 1.00 0.00 C
HETATM 211 C AIB A 17 9.382 0.774 -2.093 1.00 0.00 C
HETATM 212 O1 AIB A 17 10.484 0.453 -2.535 1.00 0.00 O
HETATM 213 CB1 AIB A 17 7.163 0.280 -3.008 1.00 0.00 C
HETATM 214 CB2 AIB A 17 8.725 -1.624 -2.483 1.00 0.00 C
HETATM 215 1HN AIB A 17 6.770 0.192 -0.559 1.00 0.00 H
HETATM 216 1HB1 AIB A 17 6.952 1.338 -2.784 1.00 0.00 H
HETATM 217 2HB1 AIB A 17 6.231 -0.292 -2.894 1.00 0.00 H
HETATM 218 3HB1 AIB A 17 7.485 0.204 -4.057 1.00 0.00 H
HETATM 219 1HB2 AIB A 17 8.359 -1.900 -3.483 1.00 0.00 H
HETATM 220 2HB2 AIB A 17 8.368 -2.381 -1.765 1.00 0.00 H
HETATM 221 3HB2 AIB A 17 9.826 -1.645 -2.491 1.00 0.00 H
HETATM 222 N AIB A 18 9.115 2.001 -1.613 1.00 0.00 N
HETATM 223 CA AIB A 18 10.146 3.032 -1.497 1.00 0.00 C
HETATM 224 C AIB A 18 11.416 2.469 -0.857 1.00 0.00 C
HETATM 225 O1 AIB A 18 12.501 3.026 -1.026 1.00 0.00 O
HETATM 226 CB1 AIB A 18 9.609 4.093 -0.533 1.00 0.00 C
HETATM 227 CB2 AIB A 18 10.457 3.648 -2.863 1.00 0.00 C
HETATM 228 1HN AIB A 18 8.195 2.194 -1.268 1.00 0.00 H
HETATM 229 1HB1 AIB A 18 9.970 5.087 -0.841 1.00 0.00 H
HETATM 230 2HB1 AIB A 18 9.958 3.898 0.491 1.00 0.00 H
HETATM 231 3HB1 AIB A 18 8.510 4.109 -0.521 1.00 0.00 H
HETATM 232 1HB2 AIB A 18 10.681 4.722 -2.793 1.00 0.00 H
HETATM 233 2HB2 AIB A 18 9.589 3.521 -3.530 1.00 0.00 H
HETATM 234 3HB2 AIB A 18 11.321 3.135 -3.314 1.00 0.00 H
ATOM 235 N GLN A 19 11.243 1.365 -0.147 1.00 0.00 N
ATOM 236 CA GLN A 19 12.364 0.710 0.505 1.00 0.00 C
ATOM 237 C GLN A 19 13.212 -0.040 -0.524 1.00 0.00 C
ATOM 238 O GLN A 19 14.435 0.091 -0.540 1.00 0.00 O
ATOM 239 CB GLN A 19 11.882 -0.232 1.610 1.00 0.00 C
ATOM 240 CG GLN A 19 11.118 0.535 2.691 1.00 0.00 C
ATOM 241 CD GLN A 19 12.061 1.427 3.501 1.00 0.00 C
ATOM 242 OE1 GLN A 19 12.835 0.968 4.325 1.00 0.00 O
ATOM 243 NE2 GLN A 19 11.953 2.723 3.222 1.00 0.00 N
ATOM 244 H GLN A 19 10.358 0.919 -0.014 1.00 0.00 H
ATOM 245 HA GLN A 19 12.949 1.514 0.952 1.00 0.00 H
ATOM 246 1HB GLN A 19 11.240 -1.002 1.182 1.00 0.00 H
ATOM 247 2HB GLN A 19 12.736 -0.742 2.057 1.00 0.00 H
ATOM 248 1HG GLN A 19 10.342 1.146 2.228 1.00 0.00 H
ATOM 249 2HG GLN A 19 10.616 -0.168 3.355 1.00 0.00 H
ATOM 250 1HE2 GLN A 19 11.297 3.033 2.535 1.00 0.00 H
ATOM 251 2HE2 GLN A 19 12.528 3.386 3.701 1.00 0.00 H
HETATM 252 N TPL A 20 12.581 -0.848 -1.410 1.00 0.00 N
HETATM 253 CA TPL A 20 13.336 -1.651 -2.375 1.00 0.00 C
HETATM 254 CB1 TPL A 20 12.479 -2.881 -2.783 1.00 0.00 C
HETATM 255 CG TPL A 20 11.616 -3.300 -1.628 1.00 0.00 C
HETATM 256 CD1 TPL A 20 10.348 -3.743 -1.648 1.00 0.00 C
HETATM 257 CD2 TPL A 20 12.059 -3.276 -0.188 1.00 0.00 C
HETATM 258 CE3 TPL A 20 13.234 -2.927 0.474 1.00 0.00 C
HETATM 259 CE2 TPL A 20 10.933 -3.723 0.474 1.00 0.00 C
HETATM 260 NE1 TPL A 20 9.960 -3.986 -0.421 1.00 0.00 N
HETATM 261 CZ3 TPL A 20 13.222 -3.043 1.870 1.00 0.00 C
HETATM 262 CZ2 TPL A 20 10.910 -3.846 1.863 1.00 0.00 C
HETATM 263 CH2 TPL A 20 12.082 -3.498 2.552 1.00 0.00 C
HETATM 264 C TPL A 20 13.705 -0.830 -3.639 1.00 0.00 C
HETATM 265 OXT TPL A 20 14.912 -0.092 -3.380 1.00 0.00 O
HETATM 266 H TPL A 20 11.588 -0.964 -1.408 1.00 0.00 H
HETATM 267 HA TPL A 20 14.295 -1.970 -1.933 1.00 0.00 H
HETATM 268 1HB TPL A 20 13.106 -3.749 -3.033 1.00 0.00 H
HETATM 269 2HB TPL A 20 11.870 -2.633 -3.667 1.00 0.00 H
HETATM 270 HD1 TPL A 20 9.746 -3.872 -2.547 1.00 0.00 H
HETATM 271 HE3 TPL A 20 14.109 -2.585 -0.067 1.00 0.00 H
HETATM 272 HE1 TPL A 20 9.021 -4.329 -0.168 1.00 0.00 H
HETATM 273 HZ3 TPL A 20 14.112 -2.779 2.432 1.00 0.00 H
HETATM 274 HZ2 TPL A 20 10.026 -4.196 2.384 1.00 0.00 H
HETATM 275 HH2 TPL A 20 12.106 -3.581 3.633 1.00 0.00 H
HETATM 276 1HC TPL A 20 12.885 -0.130 -3.871 1.00 0.00 H
HETATM 277 2HC TPL A 20 13.847 -1.511 -4.496 1.00 0.00 H
HETATM 278 HXT TPL A 20 15.167 -0.100 -2.463 1.00 0.00 H
TER 279 TPL A 20
CONECT 1 2 3
CONECT 2 1
CONECT 3 1 4 5 6
CONECT 4 3
CONECT 5 3
CONECT 6 3
CONECT 27 28 33
CONECT 28 27 29 31 32
CONECT 29 28 30
CONECT 30 29
CONECT 31 28 34 35 36
CONECT 32 28 37 38 39
CONECT 33 27
CONECT 34 31
CONECT 35 31
CONECT 36 31
CONECT 37 32
CONECT 38 32
CONECT 39 32
CONECT 51 52 57
CONECT 52 51 53 55 56
CONECT 53 52 54
CONECT 54 53
CONECT 55 52 58 59 60
CONECT 56 52 61 62 63
CONECT 57 51
CONECT 58 55
CONECT 59 55
CONECT 60 55
CONECT 61 56
CONECT 62 56
CONECT 63 56
CONECT 64 65 71
CONECT 65 64 66 68 69
CONECT 66 65 67 72 73
CONECT 67 66 74 75 76
CONECT 68 65 77 78 79
CONECT 69 65 70
CONECT 70 69
CONECT 71 64
CONECT 72 66
CONECT 73 66
CONECT 74 67
CONECT 75 67
CONECT 76 67
CONECT 77 68
CONECT 78 68
CONECT 79 68
CONECT 123 124 129
CONECT 124 123 125 127 128
CONECT 125 124 126
CONECT 126 125
CONECT 127 124 130 131 132
CONECT 128 124 133 134 135
CONECT 129 123
CONECT 130 127
CONECT 131 127
CONECT 132 127
CONECT 133 128
CONECT 134 128
CONECT 135 128
CONECT 136 137 142
CONECT 137 136 138 140 141
CONECT 138 137 139
CONECT 139 138
CONECT 140 137 143 144 145
CONECT 141 137 146 147 148
CONECT 142 136
CONECT 143 140
CONECT 144 140
CONECT 145 140
CONECT 146 141
CONECT 147 141
CONECT 148 141
CONECT 169 170 175
CONECT 170 169 171 173 174
CONECT 171 170 172
CONECT 172 171
CONECT 173 170 176 177 178
CONECT 174 170 179 180 181
CONECT 175 169
CONECT 176 173
CONECT 177 173
CONECT 178 173
CONECT 179 174
CONECT 180 174
CONECT 181 174
CONECT 196 197 202
CONECT 197 196 198 200 201
CONECT 198 197 199
CONECT 199 198
CONECT 200 197 203 204 205
CONECT 201 197 206 207 208
CONECT 202 196
CONECT 203 200
CONECT 204 200
CONECT 205 200
CONECT 206 201
CONECT 207 201
CONECT 208 201
CONECT 209 210 215
CONECT 210 209 211 213 214
CONECT 211 210 212
CONECT 212 211
CONECT 213 210 216 217 218
CONECT 214 210 219 220 221
CONECT 215 209
CONECT 216 213
CONECT 217 213
CONECT 218 213
CONECT 219 214
CONECT 220 214
CONECT 221 214
CONECT 222 223 228
CONECT 223 222 224 226 227
CONECT 224 223 225
CONECT 225 224
CONECT 226 223 229 230 231
CONECT 227 223 232 233 234
CONECT 228 222
CONECT 229 226
CONECT 230 226
CONECT 231 226
CONECT 232 227
CONECT 233 227
CONECT 234 227
CONECT 252 253 266
CONECT 253 252 254 264 267
CONECT 254 253 255 268 269
CONECT 255 254 256 257
CONECT 256 255 260 270
CONECT 257 255 258 259
CONECT 258 257 261 271
CONECT 259 257 260 262
CONECT 260 256 259 272
CONECT 261 258 263 273
CONECT 262 259 263 274
CONECT 263 261 262 275
CONECT 264 253 265 276 277
CONECT 265 264 278
CONECT 266 252
CONECT 267 253
CONECT 268 254
CONECT 269 254
CONECT 270 256
CONECT 271 258
CONECT 272 260
CONECT 273 261
CONECT 274 262
CONECT 275 263
CONECT 276 264
CONECT 277 264
CONECT 278 265
MASTER 71 0 11 0 0 0 0 6 278 1 153 2
END