==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-JUL-06 2IWM . COMPND 2 MOLECULE: PENICILLIN ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SPHAERICUS; . AUTHOR P.M.CHANDRA,G.DODSON,C.G.SURESH . 1334 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45215.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 810 60.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 332 24.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 17 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.0 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 . 4 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 . 89 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 127 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 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 0 4 8 0 0 1 0 3 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 4 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 . 8 11 11 6 20 6 0 4 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 . 12 0 0 0 0 2 4 2 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 M 0 0 21 0, 0.0 23,-0.2 0, 0.0 24,-0.2 0.000 360.0 360.0 360.0 151.9 53.7 56.0 67.3 2 2 A L - 0 0 31 21,-1.3 2,-0.3 1,-0.6 22,-0.2 0.350 360.0 -6.0-163.0 -6.6 52.7 55.9 63.5 3 3 A G B +A 23 0A 0 20,-1.3 20,-2.1 275,-0.1 -1,-0.6 -0.957 59.3 164.5-176.5 169.0 52.9 52.2 62.5 4 4 A S - 0 0 0 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.816 21.9-137.9 166.4 161.3 53.9 48.8 63.7 5 5 A S + 0 0 0 16,-0.5 16,-2.1 -2,-0.3 2,-0.3 -0.942 22.7 179.0-132.4 145.5 53.7 45.1 63.2 6 6 A S E +BC 20 176A 1 170,-1.3 170,-2.3 -2,-0.3 2,-0.3 -0.999 8.7 166.4-150.3 158.2 53.2 42.3 65.7 7 7 A L E -BC 19 175A 1 12,-2.1 12,-2.6 -2,-0.3 2,-0.3 -0.971 19.8-139.9-159.8 164.1 52.8 38.6 66.2 8 8 A S E -B 18 0A 8 166,-2.0 2,-0.3 -2,-0.3 10,-0.2 -0.875 17.8-173.7-125.2 157.4 52.8 35.9 68.8 9 9 A I E -B 17 0A 28 8,-2.4 8,-3.0 -2,-0.3 2,-0.4 -0.966 17.2-137.6-147.3 167.1 54.3 32.4 68.6 10 10 A R E -B 16 0A 75 -2,-0.3 235,-0.4 6,-0.2 6,-0.2 -0.976 19.2-139.2-128.9 131.0 54.4 29.3 70.7 11 11 A T > - 0 0 3 4,-2.9 3,-1.4 -2,-0.4 235,-0.2 -0.478 26.5-116.6 -84.4 166.9 57.5 27.2 71.2 12 12 A T T 3 S+ 0 0 78 233,-2.3 234,-0.1 1,-0.3 -1,-0.1 0.442 116.4 74.9 -75.0 2.4 57.6 23.4 71.2 13 13 A D T 3 S- 0 0 69 232,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.264 118.4-109.9 -92.5 0.3 58.7 24.3 74.7 14 14 A D S < S+ 0 0 114 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.777 77.8 130.8 62.9 30.4 55.1 25.3 75.8 15 15 A K - 0 0 50 -4,-0.1 -4,-2.9 272,-0.1 2,-0.4 -0.882 48.1-147.1-107.8 144.8 56.1 28.9 76.0 16 16 A S E -B 10 0A 2 -2,-0.4 271,-2.3 -6,-0.2 272,-0.5 -0.909 17.0-175.2-105.1 137.6 54.2 31.8 74.4 17 17 A L E -BD 9 286A 0 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.4 -0.994 8.8-164.0-130.0 146.3 56.0 34.9 73.1 18 18 A F E +BD 8 285A 3 267,-2.1 267,-2.1 -2,-0.4 2,-0.3 -0.933 12.2 178.7-121.3 145.8 54.8 38.1 71.6 19 19 A A E +BD 7 284A 0 -12,-2.6 -12,-2.1 -2,-0.4 2,-0.3 -0.991 4.3 179.9-146.9 151.9 56.9 40.6 69.6 20 20 A R E -BD 6 283A 0 263,-1.8 263,-2.7 -2,-0.3 2,-0.3 -0.994 22.1-137.8-148.3 143.4 56.3 44.0 67.9 21 21 A T E - D 0 282A 0 -16,-2.1 -16,-0.5 -2,-0.3 2,-0.4 -0.688 22.4-144.0 -84.6 158.9 58.2 46.5 65.9 22 22 A M E - D 0 281A 7 259,-2.4 258,-2.0 -2,-0.3 259,-0.9 -0.987 13.5-166.9-125.0 122.7 57.5 50.1 66.7 23 23 A D E +AD 3 279A 0 -20,-2.1 -20,-1.3 -2,-0.4 -21,-1.3 -0.922 20.4 150.8-112.2 127.8 57.5 52.6 63.8 24 24 A F E - D 0 278A 30 254,-2.3 254,-2.2 -2,-0.5 3,-0.1 -0.932 51.2-118.2-153.0 170.0 57.5 56.3 64.5 25 25 A T S S- 0 0 27 1,-0.3 251,-0.3 -2,-0.3 2,-0.3 0.785 96.3 -1.9 -86.0 -32.3 58.6 59.7 63.1 26 26 A M S S- 0 0 103 249,-0.1 -1,-0.3 252,-0.1 254,-0.1 -0.971 80.0-102.2-151.6 160.0 61.0 60.6 65.9 27 27 A E - 0 0 37 -2,-0.3 3,-0.1 -3,-0.1 -3,-0.0 -0.753 34.6-165.7 -93.2 105.4 62.0 59.0 69.2 28 28 A P - 0 0 32 0, 0.0 2,-1.0 0, 0.0 110,-0.0 0.084 53.9 -60.7 -66.0-166.8 60.2 60.7 72.2 29 29 A D S S+ 0 0 77 2,-0.0 34,-0.4 0, 0.0 2,-0.3 -0.737 77.8 161.5 -84.1 102.8 61.6 59.9 75.7 30 30 A S + 0 0 9 -2,-1.0 292,-0.5 32,-0.1 2,-0.3 -0.955 7.7 149.9-126.0 148.7 61.1 56.0 75.9 31 31 A K E -HI 61 321B 15 30,-2.1 30,-2.7 -2,-0.3 2,-0.5 -0.914 52.1 -79.1-155.4 177.6 62.6 53.4 78.1 32 32 A V E -HI 60 320B 0 288,-2.2 288,-2.1 -2,-0.3 2,-0.5 -0.820 49.4-159.2 -92.8 132.7 61.7 50.0 79.6 33 33 A I E -HI 59 319B 0 26,-3.1 26,-1.4 -2,-0.5 2,-0.7 -0.917 17.4-160.3-116.8 129.8 59.5 50.4 82.6 34 34 A I E -HI 58 318B 1 284,-3.1 284,-2.0 -2,-0.5 24,-0.2 -0.946 12.9-163.1-102.9 114.2 58.8 48.1 85.5 35 35 A V E -H 57 0B 0 22,-2.2 22,-1.9 -2,-0.7 282,-0.1 -0.865 15.6-143.8 -90.8 119.0 55.5 49.1 87.2 36 36 A P > - 0 0 1 0, 0.0 3,-1.3 0, 0.0 4,-0.2 -0.350 30.3 -78.3 -74.4 160.7 55.3 47.5 90.6 37 37 A R T 3 S+ 0 0 77 275,-2.3 17,-0.2 1,-0.2 18,-0.1 -0.208 115.0 15.1 -46.7 144.8 52.2 46.2 92.3 38 38 A N T 3 S+ 0 0 89 15,-3.1 -1,-0.2 76,-0.2 16,-0.1 0.624 84.6 129.1 66.0 14.8 50.0 48.9 93.9 39 39 A Y < - 0 0 85 -3,-1.3 -2,-0.1 14,-0.2 -1,-0.1 0.911 64.2-123.5 -68.0 -44.7 51.7 51.7 92.0 40 40 A G - 0 0 5 -4,-0.2 2,-0.4 11,-0.1 12,-0.2 0.415 19.1-147.9 102.0 122.8 48.5 53.3 90.7 41 41 A I E -O 51 0C 0 10,-2.7 10,-2.8 26,-0.1 -1,-0.1 -0.986 14.7-133.5-122.7 126.4 47.5 54.0 87.1 42 42 A R E -O 50 0C 38 -2,-0.4 8,-0.2 8,-0.3 3,-0.1 -0.342 4.9-155.2 -65.9 156.4 45.3 57.0 86.1 43 43 A L S S+ 0 0 5 6,-1.1 61,-3.1 1,-0.3 2,-0.3 0.786 79.4 18.6 -94.6 -40.0 42.4 56.3 83.8 44 44 A L - 0 0 10 5,-0.4 -1,-0.3 3,-0.3 59,-0.0 -0.917 63.6-138.9-134.4 148.6 42.2 59.9 82.4 45 45 A E S S+ 0 0 44 -2,-0.3 -1,-0.1 90,-0.2 91,-0.1 0.842 105.6 48.3 -78.6 -33.9 44.5 62.8 82.4 46 46 A K S S+ 0 0 186 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.674 109.0 59.1 -84.5 -17.4 41.8 65.4 83.1 47 47 A E S S- 0 0 114 2,-0.1 -3,-0.3 1,-0.1 -4,-0.1 -0.806 74.7-141.5-108.0 155.7 40.4 63.4 86.0 48 48 A N + 0 0 132 -2,-0.3 2,-0.1 -6,-0.1 -1,-0.1 0.458 53.6 128.8-101.9 2.0 42.3 62.4 89.1 49 49 A V - 0 0 51 1,-0.0 -6,-1.1 -7,-0.0 2,-0.5 -0.346 40.0-164.1 -52.6 122.5 41.0 58.9 89.8 50 50 A V E -O 42 0C 78 -8,-0.2 2,-0.5 -2,-0.1 -8,-0.3 -0.971 8.0-146.9-114.7 120.0 43.9 56.5 90.2 51 51 A I E -O 41 0C 33 -10,-2.8 -10,-2.7 -2,-0.5 2,-0.2 -0.745 18.2-127.2 -86.9 125.3 43.2 52.8 89.9 52 52 A N - 0 0 88 -2,-0.5 2,-0.5 -12,-0.2 -15,-0.1 -0.535 23.8-134.4 -70.7 132.7 45.4 50.7 92.1 53 53 A N - 0 0 0 -2,-0.2 -15,-3.1 -17,-0.2 -14,-0.2 -0.790 12.2-160.4 -95.7 131.5 47.0 47.9 90.1 54 54 A S S S+ 0 0 60 60,-0.5 2,-0.3 -2,-0.5 61,-0.2 0.863 72.6 53.0 -70.2 -36.5 47.1 44.3 91.4 55 55 A Y S S- 0 0 57 59,-3.5 2,-0.2 -18,-0.1 -17,-0.0 -0.737 71.6-131.9-114.5 149.3 50.0 43.2 89.2 56 56 A A + 0 0 0 -2,-0.3 20,-3.0 -19,-0.1 2,-0.3 -0.628 31.8 175.7 -85.0 151.9 53.5 44.2 88.3 57 57 A F E -HJ 35 75B 0 -22,-1.9 -22,-2.2 18,-0.3 2,-0.3 -0.972 19.4-149.2-151.4 164.4 54.5 44.4 84.7 58 58 A V E +HJ 34 74B 0 16,-2.2 16,-2.5 -2,-0.3 2,-0.3 -0.980 35.5 115.2-136.8 145.6 57.4 45.4 82.5 59 59 A G E -HJ 33 73B 0 -26,-1.4 -26,-3.1 -2,-0.3 2,-0.4 -0.966 61.5 -56.3 179.4-168.5 57.5 46.7 79.0 60 60 A M E +HJ 32 72B 0 12,-0.6 11,-3.2 -2,-0.3 12,-0.9 -0.767 68.1 118.9 -95.7 137.9 58.4 49.7 76.8 61 61 A G E -HJ 31 70B 0 -30,-2.7 -30,-2.1 -2,-0.4 2,-0.3 -0.973 51.8 -87.0-172.7-171.9 56.9 53.1 77.5 62 62 A S E - J 0 69B 0 7,-1.9 7,-2.4 -2,-0.3 3,-0.2 -0.885 8.3-164.7-117.5 148.2 57.0 56.7 78.4 63 63 A T + 0 0 51 -34,-0.4 -33,-0.1 -2,-0.3 -1,-0.0 -0.012 63.1 107.0-112.7 28.6 57.0 58.5 81.9 64 64 A D S S+ 0 0 73 -35,-0.2 2,-0.1 5,-0.1 -1,-0.1 0.734 73.2 51.6 -83.4 -25.1 56.2 61.9 80.5 65 65 A I S S- 0 0 17 2,-0.3 4,-0.1 -3,-0.2 71,-0.0 -0.435 105.5 -80.1-107.0-172.7 52.6 62.0 81.7 66 66 A T S S+ 0 0 79 -2,-0.1 -21,-0.0 2,-0.1 3,-0.0 0.874 113.4 26.1 -55.0 -51.2 51.0 61.5 85.1 67 67 A S S S- 0 0 7 1,-0.1 -2,-0.3 -25,-0.0 -26,-0.1 -0.852 102.5 -86.2-110.1 151.2 51.0 57.6 85.1 68 68 A P - 0 0 3 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.295 40.8-148.8 -56.5 133.3 53.4 55.4 83.1 69 69 A V E -J 62 0B 1 -7,-2.4 -7,-1.9 -4,-0.1 2,-0.4 -0.927 11.3-156.1-109.9 116.8 52.2 54.8 79.6 70 70 A L E -J 61 0B 0 -2,-0.6 39,-0.3 36,-0.3 -9,-0.3 -0.821 19.3-167.3-106.9 140.5 53.1 51.4 78.1 71 71 A Y E S- 0 0 22 -11,-3.2 12,-2.6 -2,-0.4 2,-0.3 0.773 79.0 -26.3 -83.7 -31.6 53.3 50.6 74.4 72 72 A D E S+JK 60 82B 0 -12,-0.9 -12,-0.6 10,-0.3 -1,-0.3 -0.922 74.8 144.9-167.5 171.9 53.4 46.9 75.0 73 73 A G E -JK 59 81B 0 8,-1.7 8,-2.1 -2,-0.3 2,-0.3 -0.964 38.8-107.7 170.4 178.1 54.6 44.6 77.8 74 74 A V E -JK 58 80B 0 -16,-2.5 -16,-2.2 -2,-0.3 6,-0.2 -0.987 29.8-146.1-130.4 143.7 54.1 41.4 79.8 75 75 A N E > -J 57 0B 0 4,-2.4 3,-2.2 -2,-0.3 -18,-0.3 -0.540 34.6 -92.2-105.7 175.7 52.8 41.2 83.4 76 76 A E T 3 S+ 0 0 12 -20,-3.0 -19,-0.1 1,-0.3 41,-0.1 0.590 123.9 52.3 -63.7 -10.9 53.6 38.9 86.4 77 77 A K T 3 S- 0 0 102 -21,-0.2 75,-0.3 39,-0.2 -1,-0.3 0.300 123.2 -98.9-105.1 6.8 50.8 36.5 85.5 78 78 A G S < S+ 0 0 1 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.573 70.7 147.6 88.1 8.1 51.9 36.1 81.8 79 79 A L - 0 0 0 37,-0.3 -4,-2.4 72,-0.2 2,-0.3 -0.695 25.7-170.4 -76.3 129.7 49.5 38.5 80.1 80 80 A M E +KL 74 150B 0 70,-1.9 70,-3.0 -2,-0.4 2,-0.3 -0.920 14.6 149.3-119.1 140.8 51.1 40.1 77.1 81 81 A G E -KL 73 149B 0 -8,-2.1 -8,-1.7 -2,-0.3 2,-0.3 -0.997 21.9-162.1-163.1 172.5 49.8 43.0 75.0 82 82 A A E -KL 72 148B 0 66,-2.4 66,-2.4 -2,-0.3 2,-0.5 -0.992 17.7-134.8-158.1 154.5 50.3 46.1 72.9 83 83 A M E + L 0 147B 1 -12,-2.6 2,-0.3 -2,-0.3 64,-0.2 -0.947 31.0 176.5-107.3 134.4 48.7 49.2 71.5 84 84 A L E - L 0 146B 0 62,-2.6 62,-2.7 -2,-0.5 -80,-0.1 -0.924 36.3 -80.8-133.9 159.8 49.3 49.9 67.8 85 85 A Y E + L 0 145B 23 -2,-0.3 60,-0.3 60,-0.2 -81,-0.1 -0.271 33.8 178.2 -65.6 151.7 48.0 52.6 65.4 86 86 A Y >> - 0 0 2 58,-2.0 4,-2.1 92,-0.2 3,-1.5 -0.389 18.5-169.0-149.6 49.3 44.6 52.3 63.9 87 87 A A T 34 + 0 0 21 1,-0.2 92,-0.0 57,-0.2 -85,-0.0 -0.169 67.7 5.1 -61.7 140.0 44.3 55.5 61.8 88 88 A T T 34 S+ 0 0 87 2,-0.1 -1,-0.2 1,-0.1 1130,-0.1 0.108 125.8 64.8 74.0 -16.7 40.9 56.5 60.3 89 89 A F T <4 S+ 0 0 50 -3,-1.5 -2,-0.2 73,-0.1 74,-0.2 0.783 72.2 96.2-102.1 -37.8 39.2 53.6 62.1 90 90 A A < - 0 0 19 -4,-2.1 2,-0.4 72,-0.1 72,-0.2 -0.285 52.2-173.8 -57.3 137.9 39.5 54.3 65.8 91 91 A T - 0 0 63 70,-1.8 2,-0.3 54,-0.2 40,-0.1 -0.990 3.1-168.8-143.7 128.0 36.5 56.1 67.3 92 92 A Y - 0 0 35 -2,-0.4 40,-0.2 50,-0.1 41,-0.1 -0.877 19.6-122.4-123.2 147.9 36.0 57.5 70.7 93 93 A A B -p 132 0D 23 38,-2.1 40,-2.2 -2,-0.3 37,-0.0 -0.350 12.2-139.6 -77.5 163.5 33.1 58.8 72.8 94 94 A D S S+ 0 0 146 1,-0.3 -1,-0.1 38,-0.2 38,-0.1 0.628 93.0 18.2 -86.8 -6.6 33.2 62.4 74.2 95 95 A E S S- 0 0 145 36,-0.2 -1,-0.3 37,-0.0 2,-0.1 -0.971 95.2 -89.9-173.1 133.8 31.7 60.9 77.3 96 96 A P - 0 0 55 0, 0.0 3,-0.2 0, 0.0 6,-0.1 -0.405 41.8-108.6 -69.7 139.5 31.3 57.4 78.9 97 97 A K > - 0 0 145 1,-0.2 3,-1.4 4,-0.1 -4,-0.0 -0.277 62.9 -69.1 -59.5 151.6 28.3 55.1 78.2 98 98 A K T 3 S+ 0 0 215 1,-0.3 -1,-0.2 3,-0.0 3,-0.1 -0.123 121.3 9.8 -53.5 134.0 26.1 54.9 81.3 99 99 A G T 3 S+ 0 0 81 1,-0.2 2,-0.3 -3,-0.2 -1,-0.3 0.788 104.7 101.7 68.7 27.8 27.8 53.0 84.0 100 100 A T < - 0 0 30 -3,-1.4 2,-0.3 -4,-0.0 -1,-0.2 -0.942 68.4-120.1-125.3 160.9 31.3 52.7 82.6 101 101 A R E -q 129 0E 142 27,-2.2 29,-2.4 -2,-0.3 2,-0.2 -0.720 28.9-111.8 -93.3 150.2 34.3 54.8 83.5 102 102 A G E -q 130 0E 7 -2,-0.3 2,-0.4 27,-0.2 29,-0.2 -0.508 35.3-172.1 -75.2 146.0 36.1 56.9 80.9 103 103 A I E -q 131 0E 0 27,-2.1 29,-2.1 -2,-0.2 -59,-0.2 -0.989 24.6-123.4-142.8 135.8 39.6 55.8 79.9 104 104 A N > - 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