==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-AUG-07 2Z71 . COMPND 2 MOLECULE: PENICILLIN ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SPHAERICUS; . AUTHOR M.C.PATHAK,J.BRANNIGAN,G.G.DODSON,C.G.SURESH . 661 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26257.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 404 61.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 163 24.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 57 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 1 3 2 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 3 7 5 5 6 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A G 0 0 6 0, 0.0 2,-0.3 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0-176.9 17.4 53.5 27.9 2 2 A S E -A 18 0A 0 16,-0.8 16,-3.5 172,-0.1 2,-0.3 -0.994 360.0-177.2-149.0 143.2 17.0 53.4 24.1 3 3 A S E +AB 17 173A 1 170,-3.0 170,-1.9 -2,-0.3 2,-0.3 -0.934 5.6 171.5-139.1 164.6 18.6 51.7 21.3 4 4 A L E -AB 16 172A 2 12,-2.5 12,-3.3 -2,-0.3 2,-0.4 -0.976 20.3-140.1-168.2 153.6 18.7 51.3 17.5 5 5 A S E -A 15 0A 9 166,-1.5 2,-0.3 10,-0.3 10,-0.3 -0.890 19.6-168.7-109.9 145.8 20.6 49.8 14.7 6 6 A I E -A 14 0A 24 8,-3.1 8,-2.8 -2,-0.4 2,-0.6 -0.940 18.5-127.9-127.5 166.9 21.2 51.5 11.3 7 7 A R E -A 13 0A 107 -2,-0.3 235,-0.3 6,-0.2 6,-0.2 -0.949 19.8-143.3-117.7 111.6 22.5 50.4 7.9 8 8 A T > - 0 0 3 4,-3.4 3,-0.7 -2,-0.6 4,-0.4 -0.467 20.8-122.1 -63.4 156.3 25.4 52.3 6.3 9 9 A T T 3 S+ 0 0 79 233,-2.3 234,-0.1 1,-0.2 235,-0.1 0.518 106.9 65.5 -82.9 -5.7 25.3 52.7 2.5 10 10 A D T 3 S- 0 0 58 232,-0.2 -1,-0.2 2,-0.1 235,-0.1 -0.192 127.4 -88.5-103.7 41.6 28.8 51.0 2.1 11 11 A D S < S+ 0 0 122 -3,-0.7 2,-0.4 1,-0.2 -2,-0.1 0.788 87.8 132.2 63.7 39.3 27.5 47.6 3.4 12 12 A K - 0 0 42 -4,-0.4 -4,-3.4 272,-0.1 2,-0.6 -0.949 43.6-149.8-129.2 124.4 28.2 48.3 7.2 13 13 A S E -A 7 0A 2 -2,-0.4 271,-2.4 136,-0.3 2,-0.4 -0.812 15.2-174.5-101.0 130.6 25.8 47.7 10.2 14 14 A L E -AC 6 283A 0 -8,-2.8 -8,-3.1 -2,-0.6 2,-0.4 -0.882 8.9-167.1-126.1 147.5 25.9 49.8 13.3 15 15 A F E -AC 5 282A 1 267,-2.3 267,-2.6 -2,-0.4 2,-0.3 -0.999 7.0-174.3-133.0 132.6 24.0 49.6 16.6 16 16 A A E -AC 4 281A 0 -12,-3.3 -12,-2.5 -2,-0.4 2,-0.4 -0.924 2.3-166.5-126.3 149.9 23.8 52.4 19.4 17 17 A R E -AC 3 280A 8 263,-2.6 263,-2.0 -2,-0.3 2,-0.5 -0.967 15.7-147.1-140.9 132.3 22.3 52.5 23.0 18 18 A T E -AC 2 279A 0 -16,-3.5 -16,-0.8 -2,-0.4 2,-0.7 -0.766 19.0-149.2 -82.7 126.9 21.5 55.1 25.5 19 19 A M E - C 0 278A 18 259,-2.5 258,-1.8 -2,-0.5 259,-1.0 -0.921 14.1-170.4 -97.2 118.9 22.0 53.8 29.2 20 20 A D E + C 0 276A 16 -2,-0.7 2,-0.3 256,-0.2 256,-0.2 -0.910 18.5 151.8-112.1 114.5 19.6 55.5 31.6 21 21 A F E - C 0 275A 44 254,-2.0 254,-2.3 -2,-0.6 2,-0.9 -0.924 53.6-113.5-139.5 174.3 20.1 54.9 35.2 22 22 A T S S- 0 0 32 1,-0.3 252,-0.1 -2,-0.3 251,-0.1 -0.297 98.7 -23.1-101.1 45.6 19.6 56.4 38.7 23 23 A M - 0 0 85 -2,-0.9 -1,-0.3 252,-0.2 -3,-0.0 0.331 66.2-141.7 110.5 116.2 23.3 56.8 39.4 24 24 A E - 0 0 26 -3,-0.2 2,-0.4 3,-0.0 -1,-0.1 -0.911 16.2-179.1-115.6 102.4 26.1 55.0 37.8 25 25 A P - 0 0 85 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.792 59.8 -14.5 -82.4 146.3 29.1 53.9 39.8 26 26 A D + 0 0 100 -2,-0.4 33,-0.1 1,-0.1 35,-0.0 0.211 61.3 146.6 62.6-175.5 31.8 52.1 37.8 27 27 A S - 0 0 13 2,-0.0 2,-0.2 30,-0.0 32,-0.2 0.504 18.8-175.8 106.0 103.9 31.6 50.5 34.4 28 28 A K E -G 58 0B 13 30,-1.6 30,-2.5 290,-0.1 2,-0.6 -0.642 38.3 -91.1-111.8 177.7 34.5 50.4 32.0 29 29 A V E -GH 57 317B 0 288,-5.3 288,-0.8 28,-0.2 2,-0.5 -0.886 47.4-165.1 -91.3 122.0 34.9 49.2 28.5 30 30 A I E -GH 56 316B 0 26,-1.7 26,-1.0 -2,-0.6 2,-0.7 -0.929 18.1-161.7-113.5 116.6 36.0 45.5 28.6 31 31 A I E -GH 55 315B 2 284,-1.7 284,-1.8 -2,-0.5 24,-0.2 -0.875 17.4-161.9 -84.1 113.8 37.4 43.5 25.7 32 32 A V E -G 54 0B 0 22,-2.0 22,-2.0 -2,-0.7 282,-0.1 -0.932 10.9-146.7-101.2 121.3 36.9 40.0 26.9 33 33 A P > - 0 0 1 0, 0.0 3,-0.9 0, 0.0 277,-0.2 -0.163 28.2 -73.5 -82.8 177.5 39.2 37.6 24.9 34 34 A R T 3 S+ 0 0 70 275,-2.1 17,-0.2 1,-0.2 3,-0.1 -0.348 110.8 21.9 -68.6 152.5 38.6 34.0 23.8 35 35 A N T 3 S+ 0 0 99 15,-2.3 2,-0.3 1,-0.3 -1,-0.2 0.574 82.9 129.5 66.3 8.4 38.8 31.1 26.3 36 36 A Y < - 0 0 66 -3,-0.9 14,-1.2 14,-0.2 2,-0.4 -0.652 64.5-114.1 -68.6 151.5 38.0 33.3 29.4 37 37 A G E -N 49 0C 23 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.755 25.1-161.9 -91.4 138.0 35.2 31.7 31.2 38 38 A I E -N 48 0C 0 10,-2.1 10,-1.1 -2,-0.4 26,-0.1 -0.960 19.2-135.5-114.7 119.1 31.9 33.3 31.6 39 39 A R E -N 47 0C 58 -2,-0.5 8,-0.2 8,-0.3 3,-0.1 0.081 4.5-151.1 -58.7 170.5 29.7 31.9 34.3 40 40 A L S S+ 0 0 4 6,-1.4 61,-1.8 1,-0.5 2,-0.2 0.696 79.6 16.4-113.3 -47.7 26.1 31.1 33.8 41 41 A L - 0 0 5 5,-0.6 -1,-0.5 3,-0.4 59,-0.0 -0.675 66.6-137.1-116.7 175.6 24.8 31.6 37.3 42 42 A E S S+ 0 0 37 -2,-0.2 -1,-0.1 -3,-0.1 -3,-0.0 0.705 100.4 43.8-104.3 -34.1 26.3 33.4 40.3 43 43 A K S S+ 0 0 185 0, 0.0 2,-0.2 0, 0.0 -1,-0.0 0.669 114.8 53.4 -91.9 -2.2 25.6 31.1 43.1 44 44 A E S S- 0 0 109 2,-0.1 -3,-0.4 1,-0.0 -4,-0.3 -0.767 80.7-120.3-137.7 165.4 26.5 27.9 41.1 45 45 A N + 0 0 114 -2,-0.2 -1,-0.0 -6,-0.1 -3,-0.0 0.602 59.2 117.2 -95.3 -15.3 29.5 26.9 39.2 46 46 A V - 0 0 32 -7,-0.1 -6,-1.4 1,-0.1 -5,-0.6 -0.227 36.6-176.4 -56.2 136.0 29.1 26.1 35.5 47 47 A V E -N 39 0C 70 -8,-0.2 -8,-0.3 -7,-0.1 -1,-0.1 -0.794 17.2-139.4-143.2 103.1 31.0 28.5 33.3 48 48 A I E -N 38 0C 52 -10,-1.1 -10,-2.1 -2,-0.3 2,-0.6 -0.273 18.2-123.3 -63.8 137.6 30.8 28.3 29.5 49 49 A N E -N 37 0C 91 -12,-0.2 2,-0.5 -14,-0.0 -12,-0.2 -0.729 26.1-131.4 -84.1 119.4 33.9 28.7 27.4 50 50 A N - 0 0 0 -14,-1.2 -15,-2.3 -2,-0.6 -14,-0.2 -0.568 15.7-165.8 -78.7 118.1 33.6 31.5 24.9 51 51 A S S S+ 0 0 76 -2,-0.5 2,-0.3 60,-0.3 61,-0.2 0.850 73.4 53.6 -55.5 -40.5 34.5 30.7 21.3 52 52 A Y S S- 0 0 57 59,-3.8 2,-0.3 -19,-0.1 -17,-0.1 -0.731 72.4-132.7-110.6 152.4 34.6 34.5 20.4 53 53 A A + 0 0 0 -2,-0.3 20,-2.4 -19,-0.1 2,-0.3 -0.774 33.4 170.3 -93.6 143.4 36.1 37.8 21.7 54 54 A F E -GI 32 72B 0 -22,-2.0 -22,-2.0 -2,-0.3 2,-0.3 -0.846 18.4-146.7-142.8 178.2 33.9 40.8 22.1 55 55 A V E +GI 31 71B 0 16,-1.6 16,-2.0 -2,-0.3 2,-0.3 -0.995 32.0 108.5-156.4 141.6 33.9 44.3 23.5 56 56 A G E -GI 30 70B 0 -26,-1.0 -26,-1.7 -2,-0.3 2,-0.5 -0.923 62.5 -46.4-178.4-158.5 31.6 46.7 25.2 57 57 A M E +GI 29 69B 0 12,-0.7 11,-3.3 -2,-0.3 12,-1.0 -0.906 68.0 128.8-103.6 131.7 30.5 48.5 28.3 58 58 A G E -GI 28 67B 0 -30,-2.5 -30,-1.6 -2,-0.5 9,-0.3 -0.939 48.1 -90.3-162.6-175.6 30.2 46.5 31.5 59 59 A S E - I 0 66B 4 7,-1.5 7,-1.1 -2,-0.3 -33,-0.1 -0.518 11.6-169.3-103.7-178.9 31.0 45.8 35.1 60 60 A T + 0 0 74 -2,-0.2 -34,-0.0 5,-0.2 -1,-0.0 -0.085 61.4 97.2-163.3 34.7 33.7 43.9 36.8 61 61 A D S S+ 0 0 69 3,-0.2 73,-0.0 5,-0.0 -35,-0.0 0.522 80.0 45.5-113.8 -19.5 32.5 43.8 40.4 62 62 A I S S- 0 0 26 2,-0.3 -2,-0.0 71,-0.0 -20,-0.0 0.810 108.4 -86.6 -91.9 -86.7 30.9 40.3 40.6 63 63 A T S S+ 0 0 76 1,-0.7 -21,-0.0 -24,-0.0 -3,-0.0 0.395 102.9 48.4-162.9 -27.2 33.0 37.4 39.0 64 64 A S S S- 0 0 8 -26,-0.1 -1,-0.7 -24,-0.0 -2,-0.3 -0.965 100.0 -90.7-109.4 145.1 32.3 37.0 35.3 65 65 A P - 0 0 3 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.253 39.0-148.3 -51.8 127.6 32.4 40.1 33.1 66 66 A V E -I 59 0B 2 -7,-1.1 -7,-1.5 41,-0.1 2,-0.4 -0.909 15.3-168.2-101.5 126.7 28.9 41.8 32.8 67 67 A L E -I 58 0B 0 -2,-0.6 39,-0.3 36,-0.6 40,-0.3 -0.966 24.1-174.7-123.0 134.1 28.2 43.5 29.5 68 68 A Y E S- 0 0 35 -11,-3.3 12,-1.7 -2,-0.4 2,-0.3 0.827 79.4 -7.2 -87.9 -39.5 25.4 45.8 28.7 69 69 A D E S+IJ 57 79B 0 -12,-1.0 -12,-0.7 10,-0.2 -1,-0.3 -0.915 73.6 134.8-142.5 175.3 26.3 46.0 25.0 70 70 A G E -IJ 56 78B 0 8,-1.1 8,-1.8 -2,-0.3 2,-0.4 -0.942 40.3-111.1 164.1 169.7 29.1 45.0 22.7 71 71 A V E -IJ 55 77B 0 -16,-2.0 -16,-1.6 -2,-0.3 6,-0.2 -0.997 24.6-150.1-121.8 137.0 30.3 43.5 19.4 72 72 A N E > -I 54 0B 0 4,-2.0 3,-2.2 -2,-0.4 -18,-0.3 -0.552 39.2 -93.7 -96.5 172.1 32.1 40.1 19.1 73 73 A E T 3 S+ 0 0 11 -20,-2.4 -19,-0.1 1,-0.3 41,-0.1 0.615 120.9 60.8 -67.5 -7.2 34.7 39.4 16.4 74 74 A K T 3 S- 0 0 108 39,-0.2 75,-0.4 -21,-0.2 -1,-0.3 0.393 119.5 -98.8-104.3 6.4 32.1 37.9 14.1 75 75 A G S < S+ 0 0 1 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.665 74.3 137.4 94.5 16.4 29.9 41.0 13.7 76 76 A L - 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