USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 166 hydrogens (7 hets) HEADER DE NOVO PROTEIN 11-SEP-01 1JY9 TITLE MINIMIZED AVERAGE STRUCTURE OF DP-TT2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: DP-TT2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED BY SOLID PHASE SOURCE 4 PEPTIDE SYNTHESIS. KEYWDS BETA-HAIRPIN, DE NOVO PROTEIN EXPDTA SOLUTION NMR AUTHOR H.E.STANGER,F.A.SYUD,J.F.ESPINOSA,I.GIRIAT,T.MUIR, AUTHOR 2 S.H.GELLMAN REVDAT 3 24-FEB-09 1JY9 1 VERSN REVDAT 2 17-OCT-01 1JY9 1 JRNL REVDAT 1 19-SEP-01 1JY9 0 JRNL AUTH H.E.STANGER,F.A.SYUD,J.F.ESPINOSA,I.GIRIAT,T.MUIR, JRNL AUTH 2 S.H.GELLMAN JRNL TITL LENGTH-DEPENDENT STABILITY AND STRAND LENGTH JRNL TITL 2 LIMITS IN ANTIPARALLEL BETA -SHEET SECONDARY JRNL TITL 3 STRUCTURE. JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 12015 2001 JRNL REFN ISSN 0027-8424 JRNL PMID 11593011 JRNL DOI 10.1073/PNAS.211536998 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA 1.5 REMARK 3 AUTHORS : GUNTERT, MUMENTHALER, WUTHRICH REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1JY9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-01. REMARK 100 THE RCSB ID CODE IS RCSB014325. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 277 REMARK 210 PH : 3.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM PEPTIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY 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 : DIANA 1.5 REMARK 210 METHOD USED : NOE INTENSITIES WERE REMARK 210 QUALITATIVELY ASSIGNED TO BE REMARK 210 STRONG, MEDIUM, WEAK OR VERY REMARK 210 WEAK, AND ASSIGNED CONSTRAINTS REMARK 210 OF 3, 4, 5, AND 6 REMARK 210 RESPECTIVELY; A TOTAL OF 32 REMARK 210 RESTRAINTS WERE USED FOR DP- REMARK 210 TT2. RESTRAINTS WERE CHECKED REMARK 210 USING "DISTANCE CHECK" REMARK 210 FUNCTION WITHIN DYANA WHICH REMARK 210 SHOWED THERE WERE NO "LONELY" REMARK 210 OR POSSIBLY MISASSIGNED NOES REMARK 210 WHICH COULD UNDULY INFLUENCE REMARK 210 THE FINAL CONFORMATION. DYANA REMARK 210 WAS USED TO GENERATE 500 REMARK 210 RANDOM STRUCTURES, WHICH WERE REMARK 210 SUBSEQUENTLY ANNEALED. THE REMARK 210 BEST 10 STRUCTURES (FEWEST REMARK 210 RESTRAINT VIOLATIONS) WERE REMARK 210 SELECTED. THIS ENTRY CONTAINS REMARK 210 THE MINIMIZED AVERAGE REMARK 210 STRUCTURE. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: ROESY TO CHECK FOR SPIN DIFFUSION. 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 THR A 2 -43.06 -174.13 REMARK 500 LYS A 12 -91.40 -160.13 REMARK 500 LYS A 13 -177.41 179.80 REMARK 500 ILE A 14 147.94 -176.36 REMARK 500 THR A 17 37.29 -153.93 REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 RESIDUE 12 IN THE PEPTIDE IS ORNITHINE. REMARK 999 FOR MODELLING, LYSINE WAS USED IN PLACE REMARK 999 OF ORNITHINE FOR EASE OF CALCULATION. DBREF 1JY9 A 1 20 PDB 1JY9 1JY9 1 20 SEQRES 1 A 20 THR THR THR THR ARG TYR VAL GLU VAL DPR GLY LYS LYS SEQRES 2 A 20 ILE LEU GLN THR THR THR THR HET DPR A 10 14 HETNAM DPR D-PROLINE FORMUL 1 DPR C5 H9 N O2 SHEET 1 A 2 TYR A 6 VAL A 7 0 SHEET 2 A 2 ILE A 14 LEU A 15 -1 O ILE A 14 N VAL A 7 LINK C VAL A 9 N DPR A 10 1555 1555 1.36 LINK C DPR A 10 N GLY A 11 1555 1555 1.32 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 NoAdj-H: A 10 DPR H : A 10 DPR N : A 9 VAL C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= 0.0212 X(o=0.049,f=0.16) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.0276 USER MOD Single : A 1 THR N :NH3+ 169:sc= -0.0173 (180deg=-0.173) USER MOD Single : A 1 THR OG1 : rot 180:sc=-0.00154 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -52:sc= 0.681 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA THR A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C THR A 1 2.263 -1.431 -1.753 1.00 0.00 C ATOM 4 O THR A 1 3.374 -1.959 -1.731 1.00 0.00 O ATOM 5 CB THR A 1 3.391 0.740 -1.005 1.00 0.00 C ATOM 6 OG1 THR A 1 4.058 0.678 -2.263 1.00 0.00 O ATOM 7 CG2 THR A 1 4.321 -0.015 -0.053 1.00 0.00 C ATOM 0 H1 THR A 1 1.363 0.947 0.428 1.00 0.00 H new ATOM 0 H2 THR A 1 0.335 -0.255 -0.190 1.00 0.00 H new ATOM 0 H3 THR A 1 1.741 -0.693 0.655 1.00 0.00 H new ATOM 0 HA THR A 1 1.530 0.522 -2.033 1.00 0.00 H new ATOM 0 HB THR A 1 3.183 1.730 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.922 1.136 -2.198 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.241 0.553 0.083 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.828 -0.144 0.911 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.557 -0.992 -0.474 1.00 0.00 H new ATOM 15 N THR A 2 1.162 -2.017 -2.200 1.00 0.00 N ATOM 16 CA THR A 2 1.194 -3.376 -2.713 1.00 0.00 C ATOM 17 C THR A 2 -0.169 -3.758 -3.295 1.00 0.00 C ATOM 18 O THR A 2 -0.244 -4.366 -4.362 1.00 0.00 O ATOM 19 CB THR A 2 1.651 -4.298 -1.581 1.00 0.00 C ATOM 20 OG1 THR A 2 1.475 -5.610 -2.109 1.00 0.00 O ATOM 21 CG2 THR A 2 0.712 -4.254 -0.374 1.00 0.00 C ATOM 0 H THR A 2 0.243 -1.576 -2.218 1.00 0.00 H new ATOM 0 HA THR A 2 1.903 -3.472 -3.536 1.00 0.00 H new ATOM 0 HB THR A 2 2.657 -4.017 -1.269 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.749 -6.271 -1.440 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.083 -4.926 0.400 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.670 -3.238 0.018 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.287 -4.567 -0.678 1.00 0.00 H new ATOM 29 N THR A 3 -1.212 -3.386 -2.568 1.00 0.00 N ATOM 30 CA THR A 3 -2.568 -3.683 -2.999 1.00 0.00 C ATOM 31 C THR A 3 -3.110 -2.549 -3.872 1.00 0.00 C ATOM 32 O THR A 3 -2.361 -1.665 -4.283 1.00 0.00 O ATOM 33 CB THR A 3 -3.413 -3.947 -1.751 1.00 0.00 C ATOM 34 OG1 THR A 3 -3.229 -2.780 -0.954 1.00 0.00 O ATOM 35 CG2 THR A 3 -2.849 -5.079 -0.890 1.00 0.00 C ATOM 0 H THR A 3 -1.146 -2.882 -1.684 1.00 0.00 H new ATOM 0 HA THR A 3 -2.599 -4.575 -3.624 1.00 0.00 H new ATOM 0 HB THR A 3 -4.433 -4.191 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.744 -2.866 -0.125 1.00 0.00 H new ATOM 0 HG21 THR A 3 -3.486 -5.225 -0.018 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.817 -5.999 -1.474 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.841 -4.821 -0.564 1.00 0.00 H new ATOM 43 N THR A 4 -4.408 -2.612 -4.128 1.00 0.00 N ATOM 44 CA THR A 4 -5.060 -1.602 -4.944 1.00 0.00 C ATOM 45 C THR A 4 -5.398 -0.371 -4.100 1.00 0.00 C ATOM 46 O THR A 4 -6.325 -0.403 -3.292 1.00 0.00 O ATOM 47 CB THR A 4 -6.284 -2.242 -5.601 1.00 0.00 C ATOM 48 OG1 THR A 4 -5.735 -3.084 -6.611 1.00 0.00 O ATOM 49 CG2 THR A 4 -7.128 -1.230 -6.378 1.00 0.00 C ATOM 0 H THR A 4 -5.026 -3.347 -3.785 1.00 0.00 H new ATOM 0 HA THR A 4 -4.399 -1.245 -5.734 1.00 0.00 H new ATOM 0 HB THR A 4 -6.899 -2.717 -4.837 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.460 -3.540 -7.087 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.984 -1.736 -6.824 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.480 -0.452 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.523 -0.779 -7.164 1.00 0.00 H new ATOM 57 N ARG A 5 -4.627 0.684 -4.315 1.00 0.00 N ATOM 58 CA ARG A 5 -4.831 1.923 -3.583 1.00 0.00 C ATOM 59 C ARG A 5 -5.097 3.075 -4.553 1.00 0.00 C ATOM 60 O ARG A 5 -5.004 2.903 -5.768 1.00 0.00 O ATOM 61 CB ARG A 5 -3.612 2.261 -2.722 1.00 0.00 C ATOM 62 CG ARG A 5 -2.371 2.479 -3.590 1.00 0.00 C ATOM 63 CD ARG A 5 -1.292 3.244 -2.821 1.00 0.00 C ATOM 64 NE ARG A 5 -0.595 4.183 -3.728 1.00 0.00 N ATOM 65 CZ ARG A 5 0.646 4.668 -3.506 1.00 0.00 C ATOM 66 NH1 ARG A 5 1.337 4.306 -2.405 1.00 0.00 N ATOM 67 NH2 ARG A 5 1.172 5.503 -4.383 1.00 0.00 N ATOM 0 H ARG A 5 -3.859 0.707 -4.986 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.694 1.785 -2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.813 3.158 -2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.427 1.453 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.977 1.516 -3.916 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.644 3.032 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.743 3.792 -1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.577 2.544 -2.388 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.082 4.482 -4.573 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.923 3.661 -1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.274 4.677 -2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.642 5.772 -5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.108 5.879 -4.231 1.00 0.00 H new ATOM 80 N TYR A 6 -5.424 4.225 -3.981 1.00 0.00 N ATOM 81 CA TYR A 6 -5.706 5.405 -4.780 1.00 0.00 C ATOM 82 C TYR A 6 -4.929 6.617 -4.262 1.00 0.00 C ATOM 83 O TYR A 6 -5.411 7.343 -3.394 1.00 0.00 O ATOM 84 CB TYR A 6 -7.205 5.671 -4.626 1.00 0.00 C ATOM 85 CG TYR A 6 -8.056 5.117 -5.770 1.00 0.00 C ATOM 86 CD1 TYR A 6 -7.931 5.643 -7.040 1.00 0.00 C ATOM 87 CD2 TYR A 6 -8.949 4.092 -5.532 1.00 0.00 C ATOM 88 CE1 TYR A 6 -8.733 5.122 -8.117 1.00 0.00 C ATOM 89 CE2 TYR A 6 -9.751 3.571 -6.609 1.00 0.00 C ATOM 90 CZ TYR A 6 -9.603 4.112 -7.848 1.00 0.00 C ATOM 91 OH TYR A 6 -10.360 3.620 -8.865 1.00 0.00 O ATOM 0 H TYR A 6 -5.500 4.364 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 6 -5.415 5.244 -5.818 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.547 5.234 -3.688 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.367 6.746 -4.554 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -7.232 6.445 -7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -9.046 3.681 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.645 5.524 -9.115 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -10.454 2.769 -6.437 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.935 2.902 -8.527 1.00 0.00 H new ATOM 101 N VAL A 7 -3.739 6.798 -4.816 1.00 0.00 N ATOM 102 CA VAL A 7 -2.890 7.908 -4.419 1.00 0.00 C ATOM 103 C VAL A 7 -3.362 9.182 -5.124 1.00 0.00 C ATOM 104 O VAL A 7 -3.945 9.118 -6.205 1.00 0.00 O ATOM 105 CB VAL A 7 -1.425 7.575 -4.705 1.00 0.00 C ATOM 106 CG1 VAL A 7 -1.064 7.889 -6.158 1.00 0.00 C ATOM 107 CG2 VAL A 7 -0.496 8.312 -3.738 1.00 0.00 C ATOM 0 H VAL A 7 -3.343 6.194 -5.537 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.966 8.082 -3.346 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.289 6.505 -4.550 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.017 7.643 -6.334 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.693 7.299 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.225 8.949 -6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.540 8.057 -3.963 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.637 9.387 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.728 8.017 -2.715 1.00 0.00 H new ATOM 117 N GLU A 8 -3.091 10.310 -4.483 1.00 0.00 N ATOM 118 CA GLU A 8 -3.481 11.596 -5.034 1.00 0.00 C ATOM 119 C GLU A 8 -2.484 12.037 -6.108 1.00 0.00 C ATOM 120 O GLU A 8 -1.312 12.269 -5.815 1.00 0.00 O ATOM 121 CB GLU A 8 -3.602 12.651 -3.932 1.00 0.00 C ATOM 122 CG GLU A 8 -2.239 12.946 -3.303 1.00 0.00 C ATOM 123 CD GLU A 8 -2.392 13.386 -1.845 1.00 0.00 C ATOM 124 OE1 GLU A 8 -2.023 12.637 -0.929 1.00 0.00 O ATOM 125 OE2 GLU A 8 -2.916 14.553 -1.681 1.00 0.00 O ATOM 0 H GLU A 8 -2.606 10.359 -3.587 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.462 11.489 -5.498 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.021 13.568 -4.346 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.293 12.303 -3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.611 12.057 -3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.733 13.727 -3.871 1.00 0.00 H new ATOM 133 N VAL A 9 -2.987 12.141 -7.330 1.00 0.00 N ATOM 134 CA VAL A 9 -2.155 12.550 -8.449 1.00 0.00 C ATOM 135 C VAL A 9 -2.963 13.465 -9.371 1.00 0.00 C ATOM 136 O VAL A 9 -4.187 13.530 -9.270 1.00 0.00 O ATOM 137 CB VAL A 9 -1.600 11.318 -9.166 1.00 0.00 C ATOM 138 CG1 VAL A 9 -1.395 10.159 -8.187 1.00 0.00 C ATOM 139 CG2 VAL A 9 -2.509 10.902 -10.325 1.00 0.00 C ATOM 0 H VAL A 9 -3.960 11.949 -7.569 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.295 13.120 -8.098 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.627 11.582 -9.581 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.000 9.296 -8.723 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.690 10.458 -7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.349 9.896 -7.729 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.092 10.024 -10.818 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.502 10.666 -9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.582 11.720 -11.042 1.00 0.00 H new HETATM 149 N DPR A 10 -2.226 14.168 -10.272 1.00 0.00 N HETATM 150 CA DPR A 10 -2.861 15.077 -11.211 1.00 0.00 C HETATM 151 CB DPR A 10 -1.738 15.970 -11.715 1.00 0.00 C HETATM 152 CG DPR A 10 -0.446 15.234 -11.396 1.00 0.00 C HETATM 153 CD DPR A 10 -0.774 14.117 -10.420 1.00 0.00 C HETATM 154 C DPR A 10 -3.956 15.885 -10.512 1.00 0.00 C HETATM 155 O DPR A 10 -4.978 16.204 -11.118 1.00 0.00 O HETATM 0 HG3 DPR A 10 -0.003 14.828 -12.306 1.00 0.00 H new HETATM 0 HG2 DPR A 10 0.285 15.917 -10.963 1.00 0.00 H new HETATM 0 HD3 DPR A 10 -0.273 14.267 -9.464 1.00 0.00 H new HETATM 0 HD2 DPR A 10 -0.449 13.149 -10.802 1.00 0.00 H new HETATM 0 HB3 DPR A 10 -1.832 16.149 -12.786 1.00 0.00 H new HETATM 0 HB2 DPR A 10 -1.764 16.944 -11.226 1.00 0.00 H new HETATM 0 HA DPR A 10 -3.351 14.555 -12.033 1.00 0.00 H new ATOM 163 N GLY A 11 -3.707 16.191 -9.248 1.00 0.00 N ATOM 164 CA GLY A 11 -4.660 16.955 -8.461 1.00 0.00 C ATOM 165 C GLY A 11 -6.014 16.245 -8.398 1.00 0.00 C ATOM 166 O GLY A 11 -7.059 16.882 -8.516 1.00 0.00 O ATOM 0 H GLY A 11 -2.859 15.924 -8.749 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.273 17.097 -7.452 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.785 17.946 -8.897 1.00 0.00 H new ATOM 170 N LYS A 12 -5.950 14.934 -8.213 1.00 0.00 N ATOM 171 CA LYS A 12 -7.158 14.130 -8.134 1.00 0.00 C ATOM 172 C LYS A 12 -6.837 12.803 -7.444 1.00 0.00 C ATOM 173 O LYS A 12 -6.909 12.703 -6.220 1.00 0.00 O ATOM 174 CB LYS A 12 -7.784 13.966 -9.521 1.00 0.00 C ATOM 175 CG LYS A 12 -8.804 15.072 -9.796 1.00 0.00 C ATOM 176 CD LYS A 12 -9.938 14.563 -10.688 1.00 0.00 C ATOM 177 CE LYS A 12 -9.979 15.327 -12.012 1.00 0.00 C ATOM 178 NZ LYS A 12 -10.717 14.552 -13.035 1.00 0.00 N ATOM 0 H LYS A 12 -5.081 14.409 -8.116 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.911 14.632 -7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.003 13.989 -10.281 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.270 12.993 -9.592 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.213 15.436 -8.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.310 15.916 -10.277 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.803 13.499 -10.882 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.891 14.674 -10.170 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.458 16.295 -11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.964 15.522 -12.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.735 15.085 -13.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.244 13.638 -13.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.691 14.387 -12.710 1.00 0.00 H new ATOM 191 N LYS A 13 -6.490 11.817 -8.258 1.00 0.00 N ATOM 192 CA LYS A 13 -6.159 10.501 -7.740 1.00 0.00 C ATOM 193 C LYS A 13 -5.805 9.574 -8.905 1.00 0.00 C ATOM 194 O LYS A 13 -5.784 10.001 -10.059 1.00 0.00 O ATOM 195 CB LYS A 13 -7.289 9.972 -6.856 1.00 0.00 C ATOM 196 CG LYS A 13 -8.630 10.019 -7.592 1.00 0.00 C ATOM 197 CD LYS A 13 -9.539 8.872 -7.149 1.00 0.00 C ATOM 198 CE LYS A 13 -10.979 9.354 -6.963 1.00 0.00 C ATOM 199 NZ LYS A 13 -11.909 8.535 -7.772 1.00 0.00 N ATOM 0 H LYS A 13 -6.431 11.903 -9.273 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.281 10.556 -7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.071 8.947 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.350 10.565 -5.944 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.122 10.973 -7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.461 9.959 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.512 8.074 -7.891 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.169 8.450 -6.214 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.255 9.295 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.059 10.401 -7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.882 8.876 -7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.655 8.612 -8.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.845 7.541 -7.474 1.00 0.00 H new ATOM 212 N ILE A 14 -5.535 8.323 -8.563 1.00 0.00 N ATOM 213 CA ILE A 14 -5.183 7.332 -9.566 1.00 0.00 C ATOM 214 C ILE A 14 -5.016 5.968 -8.893 1.00 0.00 C ATOM 215 O ILE A 14 -4.599 5.888 -7.739 1.00 0.00 O ATOM 216 CB ILE A 14 -3.952 7.783 -10.355 1.00 0.00 C ATOM 217 CG1 ILE A 14 -4.052 7.353 -11.820 1.00 0.00 C ATOM 218 CG2 ILE A 14 -2.665 7.281 -9.697 1.00 0.00 C ATOM 219 CD1 ILE A 14 -3.763 8.528 -12.757 1.00 0.00 C ATOM 0 H ILE A 14 -5.553 7.973 -7.605 1.00 0.00 H new ATOM 0 HA ILE A 14 -5.984 7.230 -10.299 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.917 8.872 -10.341 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.346 6.546 -12.015 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.049 6.960 -12.020 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.805 7.615 -10.278 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.595 7.678 -8.684 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.676 6.192 -9.660 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.841 8.196 -13.792 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.486 9.324 -12.576 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.757 8.903 -12.571 1.00 0.00 H new ATOM 231 N LEU A 15 -5.351 4.929 -9.644 1.00 0.00 N ATOM 232 CA LEU A 15 -5.242 3.572 -9.134 1.00 0.00 C ATOM 233 C LEU A 15 -3.858 3.015 -9.471 1.00 0.00 C ATOM 234 O LEU A 15 -3.294 3.334 -10.517 1.00 0.00 O ATOM 235 CB LEU A 15 -6.395 2.711 -9.655 1.00 0.00 C ATOM 236 CG LEU A 15 -6.634 1.393 -8.915 1.00 0.00 C ATOM 237 CD1 LEU A 15 -7.158 1.645 -7.500 1.00 0.00 C ATOM 238 CD2 LEU A 15 -7.562 0.476 -9.715 1.00 0.00 C ATOM 0 H LEU A 15 -5.698 4.999 -10.601 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.333 3.564 -8.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.311 3.300 -9.612 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.209 2.487 -10.705 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.678 0.878 -8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.319 0.692 -6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.429 2.232 -6.941 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.100 2.191 -7.553 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.716 -0.454 -9.167 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.521 0.971 -9.866 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.111 0.257 -10.683 1.00 0.00 H new ATOM 250 N GLN A 16 -3.350 2.193 -8.565 1.00 0.00 N ATOM 251 CA GLN A 16 -2.042 1.588 -8.753 1.00 0.00 C ATOM 252 C GLN A 16 -2.126 0.072 -8.561 1.00 0.00 C ATOM 253 O GLN A 16 -3.019 -0.422 -7.874 1.00 0.00 O ATOM 254 CB GLN A 16 -1.011 2.204 -7.805 1.00 0.00 C ATOM 255 CG GLN A 16 -0.070 3.147 -8.557 1.00 0.00 C ATOM 256 CD GLN A 16 1.132 2.386 -9.123 1.00 0.00 C ATOM 257 OE1 GLN A 16 2.142 2.193 -8.466 1.00 0.00 O ATOM 258 NE2 GLN A 16 0.967 1.967 -10.374 1.00 0.00 N ATOM 0 H GLN A 16 -3.820 1.932 -7.699 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.714 1.788 -9.773 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.522 2.750 -7.012 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.433 1.413 -7.327 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.610 3.635 -9.368 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.276 3.933 -7.886 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.096 2.163 -10.867 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.712 1.450 -10.841 1.00 0.00 H new ATOM 267 N THR A 17 -1.184 -0.624 -9.181 1.00 0.00 N ATOM 268 CA THR A 17 -1.140 -2.073 -9.087 1.00 0.00 C ATOM 269 C THR A 17 0.288 -2.578 -9.296 1.00 0.00 C ATOM 270 O THR A 17 0.498 -3.623 -9.912 1.00 0.00 O ATOM 271 CB THR A 17 -2.140 -2.643 -10.095 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.169 -4.038 -9.805 1.00 0.00 O ATOM 273 CG2 THR A 17 -1.626 -2.572 -11.534 1.00 0.00 C ATOM 0 H THR A 17 -0.445 -0.211 -9.750 1.00 0.00 H new ATOM 0 HA THR A 17 -1.429 -2.414 -8.093 1.00 0.00 H new ATOM 0 HB THR A 17 -3.082 -2.099 -10.019 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.255 -4.391 -9.806 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.374 -2.989 -12.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.436 -1.533 -11.802 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.702 -3.144 -11.619 1.00 0.00 H new ATOM 281 N THR A 18 1.235 -1.814 -8.772 1.00 0.00 N ATOM 282 CA THR A 18 2.638 -2.170 -8.895 1.00 0.00 C ATOM 283 C THR A 18 3.083 -3.005 -7.692 1.00 0.00 C ATOM 284 O THR A 18 2.478 -2.933 -6.624 1.00 0.00 O ATOM 285 CB THR A 18 3.441 -0.879 -9.069 1.00 0.00 C ATOM 286 OG1 THR A 18 3.024 -0.380 -10.337 1.00 0.00 O ATOM 287 CG2 THR A 18 4.938 -1.140 -9.245 1.00 0.00 C ATOM 0 H THR A 18 1.058 -0.949 -8.261 1.00 0.00 H new ATOM 0 HA THR A 18 2.812 -2.797 -9.769 1.00 0.00 H new ATOM 0 HB THR A 18 3.285 -0.234 -8.204 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.494 0.458 -10.530 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.461 -0.191 -9.364 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.323 -1.659 -8.367 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.098 -1.757 -10.129 1.00 0.00 H new ATOM 295 N THR A 19 4.138 -3.778 -7.906 1.00 0.00 N ATOM 296 CA THR A 19 4.671 -4.625 -6.853 1.00 0.00 C ATOM 297 C THR A 19 6.200 -4.640 -6.903 1.00 0.00 C ATOM 298 O THR A 19 6.797 -4.180 -7.875 1.00 0.00 O ATOM 299 CB THR A 19 4.044 -6.013 -7.001 1.00 0.00 C ATOM 300 OG1 THR A 19 4.374 -6.403 -8.332 1.00 0.00 O ATOM 301 CG2 THR A 19 2.515 -5.969 -6.994 1.00 0.00 C ATOM 0 H THR A 19 4.638 -3.835 -8.793 1.00 0.00 H new ATOM 0 HA THR A 19 4.414 -4.239 -5.866 1.00 0.00 H new ATOM 0 HB THR A 19 4.392 -6.656 -6.193 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.007 -7.294 -8.512 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.121 -6.980 -7.102 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.168 -5.543 -6.053 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.165 -5.353 -7.822 1.00 0.00 H new ATOM 309 N THR A 20 6.789 -5.175 -5.844 1.00 0.00 N ATOM 310 CA THR A 20 8.237 -5.255 -5.754 1.00 0.00 C ATOM 311 C THR A 20 8.671 -6.675 -5.384 1.00 0.00 C ATOM 312 O THR A 20 7.832 -7.558 -5.208 1.00 0.00 O ATOM 313 CB THR A 20 8.709 -4.196 -4.756 1.00 0.00 C ATOM 314 OG1 THR A 20 7.930 -4.448 -3.589 1.00 0.00 O ATOM 315 CG2 THR A 20 8.309 -2.779 -5.172 1.00 0.00 C ATOM 0 H THR A 20 6.290 -5.557 -5.041 1.00 0.00 H new ATOM 0 HA THR A 20 8.705 -5.046 -6.716 1.00 0.00 H new ATOM 0 HB THR A 20 9.793 -4.251 -4.653 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.173 -3.807 -2.889 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.668 -2.067 -4.429 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.750 -2.546 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.223 -2.713 -5.242 1.00 0.00 H new TER 323 THR A 20 CONECT 135 149 CONECT 149 135 150 153 CONECT 150 149 151 154 156 CONECT 151 150 152 157 158 CONECT 152 151 153 159 160 CONECT 153 149 152 161 162 CONECT 154 150 155 163 CONECT 155 154 CONECT 156 150 CONECT 157 151 CONECT 158 151 CONECT 159 152 CONECT 160 152 CONECT 161 153 CONECT 162 153 CONECT 163 154 END