==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-APR-10 3MJI . COMPND 2 MOLECULE: PENICILLIN ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SPHAERICUS; . AUTHOR M.C.PATHAK,C.G.SURESH,G.G DODSON,G.N.MURSHUDOV . 1334 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44983.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 807 60.5 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 . 330 24.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 16 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 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 . 3 0.2 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 . 85 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 9.7 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 3 9 0 0 2 0 2 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 . 7 11 10 8 18 7 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 3 3 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 26 0, 0.0 23,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 162.7 53.8 55.8 66.9 2 2 A L - 0 0 26 21,-2.6 2,-0.3 1,-0.5 22,-0.2 0.481 360.0 -9.8-125.4 -29.0 53.0 55.8 63.3 3 3 A G B +A 23 0A 0 20,-1.4 20,-2.4 275,-0.1 -1,-0.5 -0.956 58.0 178.9-159.2 163.2 53.0 52.1 62.5 4 4 A S - 0 0 0 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.905 16.6-144.8-171.0 160.7 53.8 48.7 63.9 5 5 A S - 0 0 0 16,-0.4 16,-2.2 -2,-0.3 2,-0.3 -0.949 22.2-179.7-129.5 141.3 53.8 45.1 63.3 6 6 A S E +BC 20 176A 1 170,-1.6 170,-1.7 -2,-0.4 2,-0.3 -0.986 8.6 163.0-143.7 155.0 53.1 42.3 65.8 7 7 A L E -BC 19 175A 0 12,-2.2 12,-2.6 -2,-0.3 2,-0.3 -0.988 19.2-144.9-160.2 163.3 52.9 38.6 66.3 8 8 A S E -B 18 0A 10 166,-1.6 2,-0.3 -2,-0.3 10,-0.2 -0.874 16.3-176.8-130.7 157.5 52.9 35.8 68.8 9 9 A I E -B 17 0A 27 8,-2.3 8,-2.9 -2,-0.3 2,-0.4 -0.965 19.4-134.8-150.2 165.5 54.3 32.3 68.6 10 10 A R E -B 16 0A 77 -2,-0.3 235,-0.4 6,-0.2 6,-0.2 -0.979 19.7-138.5-127.2 132.2 54.4 29.3 70.7 11 11 A T > - 0 0 2 4,-2.9 3,-1.1 -2,-0.4 235,-0.2 -0.444 25.8-113.4 -81.6 169.0 57.6 27.3 71.2 12 12 A T T 3 S+ 0 0 75 233,-2.3 234,-0.1 1,-0.3 -1,-0.1 0.458 116.5 66.8 -78.4 -3.0 57.6 23.4 71.2 13 13 A D T 3 S- 0 0 63 232,-0.3 -1,-0.3 2,-0.1 235,-0.1 0.074 123.6-101.0-102.6 23.3 58.6 23.8 74.9 14 14 A D S < S+ 0 0 110 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.750 77.2 134.9 67.2 29.6 55.2 25.3 75.8 15 15 A K - 0 0 50 -4,-0.1 -4,-2.9 272,-0.1 2,-0.5 -0.833 43.6-147.4-102.9 147.8 56.1 29.0 75.9 16 16 A S E -B 10 0A 2 -2,-0.3 271,-2.4 -6,-0.2 272,-0.4 -0.962 18.2-176.1-108.1 131.6 54.2 31.8 74.4 17 17 A L E -BD 9 286A 0 -8,-2.9 -8,-2.3 -2,-0.5 2,-0.3 -0.991 8.8-163.9-125.3 146.9 56.1 34.8 73.1 18 18 A F E -BD 8 285A 3 267,-2.3 267,-2.2 -2,-0.4 2,-0.3 -0.924 10.6-178.8-121.2 145.0 54.8 38.1 71.7 19 19 A A E -BD 7 284A 0 -12,-2.6 -12,-2.2 -2,-0.3 2,-0.3 -0.976 3.0-179.1-143.6 152.1 56.9 40.6 69.6 20 20 A R E -BD 6 283A 0 263,-2.1 263,-2.8 -2,-0.3 2,-0.3 -0.991 20.9-137.4-147.6 144.2 56.4 44.0 67.9 21 21 A T E - D 0 282A 0 -16,-2.2 2,-0.5 -2,-0.3 -16,-0.4 -0.725 19.4-145.2 -86.7 152.6 58.1 46.6 65.9 22 22 A M E - D 0 281A 8 259,-2.6 258,-2.1 -2,-0.3 259,-0.8 -0.971 14.7-169.4-120.9 120.5 57.6 50.2 66.8 23 23 A D E +AD 3 279A 0 -20,-2.4 -21,-2.6 -2,-0.5 -20,-1.4 -0.880 19.1 152.1-115.3 131.8 57.6 52.6 63.9 24 24 A F E - D 0 278A 23 254,-2.9 254,-2.0 -2,-0.4 3,-0.1 -0.988 51.2-114.6-158.4 163.6 57.6 56.2 64.4 25 25 A T S S- 0 0 24 -2,-0.3 2,-0.3 1,-0.3 251,-0.3 0.876 95.1 -18.1 -67.8 -45.5 58.6 59.6 63.3 26 26 A M S S- 0 0 103 249,-0.1 -1,-0.3 252,-0.0 254,-0.1 -0.941 79.6 -98.5-158.1 160.9 61.1 60.6 65.8 27 27 A E - 0 0 55 -2,-0.3 3,-0.1 -3,-0.1 -3,-0.0 -0.779 30.6-167.1-102.1 117.7 61.8 59.1 69.2 28 28 A P - 0 0 37 0, 0.0 2,-0.8 0, 0.0 110,-0.0 0.192 55.3 -58.6 -78.5-164.6 60.4 60.7 72.4 29 29 A D S S+ 0 0 77 2,-0.0 2,-0.3 0, 0.0 34,-0.3 -0.816 71.8 159.6 -93.4 113.0 61.7 59.5 75.6 30 30 A S + 0 0 10 -2,-0.8 292,-0.5 32,-0.1 2,-0.3 -0.944 4.1 156.0-133.3 147.7 61.1 55.8 75.9 31 31 A K E -HI 61 321B 16 30,-1.9 30,-2.4 -2,-0.3 2,-0.5 -0.936 51.2 -78.8-156.8 169.3 62.7 53.3 78.2 32 32 A V E -HI 60 320B 0 288,-2.3 288,-2.4 -2,-0.3 2,-0.5 -0.746 50.2-160.6 -85.7 132.2 61.9 50.0 79.6 33 33 A I E -HI 59 319B 0 26,-3.0 26,-1.3 -2,-0.5 2,-0.7 -0.942 16.8-161.3-118.0 123.9 59.6 50.4 82.7 34 34 A I E -HI 58 318B 1 284,-3.6 284,-2.2 -2,-0.5 24,-0.2 -0.952 12.6-162.6 -99.3 114.4 58.8 48.1 85.5 35 35 A V E -H 57 0B 0 22,-2.1 22,-1.8 -2,-0.7 282,-0.1 -0.870 15.8-142.3 -86.7 118.2 55.6 49.1 87.2 36 36 A P > - 0 0 0 0, 0.0 3,-1.4 0, 0.0 4,-0.2 -0.336 30.8 -79.4 -72.9 161.9 55.4 47.5 90.7 37 37 A R T 3 S+ 0 0 76 275,-2.2 17,-0.2 1,-0.2 18,-0.1 -0.240 115.1 14.4 -46.6 141.9 52.3 46.2 92.3 38 38 A N T 3 S+ 0 0 89 15,-3.4 -1,-0.2 76,-0.2 16,-0.1 0.623 84.2 127.2 66.3 13.2 50.0 48.9 93.9 39 39 A Y < - 0 0 85 -3,-1.4 -1,-0.1 14,-0.2 -2,-0.1 0.875 65.2-126.8 -66.0 -40.1 51.8 51.7 92.1 40 40 A G - 0 0 5 -4,-0.2 2,-0.4 11,-0.1 12,-0.2 0.452 17.3-144.7 93.1 130.2 48.5 53.2 90.7 41 41 A I E -O 51 0C 0 10,-2.6 10,-2.6 26,-0.1 -1,-0.1 -0.988 15.5-130.3-127.7 126.5 47.5 54.1 87.1 42 42 A R E -O 50 0C 43 -2,-0.4 8,-0.2 8,-0.3 69,-0.1 -0.398 6.1-154.7 -70.5 150.3 45.3 57.0 86.1 43 43 A L S S+ 0 0 5 6,-1.2 61,-3.0 1,-0.3 2,-0.3 0.821 80.2 17.4 -88.2 -36.7 42.4 56.3 83.8 44 44 A L - 0 0 9 5,-0.4 -1,-0.3 3,-0.3 59,-0.0 -0.931 64.0-137.7-138.5 143.5 42.2 59.8 82.4 45 45 A E S S+ 0 0 40 -2,-0.3 -1,-0.1 90,-0.2 91,-0.1 0.843 106.1 48.6 -70.6 -36.4 44.6 62.8 82.3 46 46 A K S S+ 0 0 192 2,-0.0 2,-0.3 0, 0.0 -1,-0.1 0.657 109.2 59.1 -84.8 -14.9 41.9 65.4 83.1 47 47 A E S S- 0 0 112 2,-0.1 -3,-0.3 1,-0.1 -4,-0.1 -0.806 74.4-141.9-109.2 155.0 40.5 63.4 86.1 48 48 A N + 0 0 133 -2,-0.3 -1,-0.1 -6,-0.1 -3,-0.0 0.526 53.5 127.9-102.4 -1.5 42.4 62.4 89.1 49 49 A V - 0 0 54 -7,-0.1 -6,-1.2 1,-0.0 2,-0.5 -0.268 40.6-163.8 -46.8 122.3 41.1 58.8 89.9 50 50 A V E -O 42 0C 79 -8,-0.2 2,-0.5 -7,-0.1 -8,-0.3 -0.987 8.3-146.7-115.7 118.9 44.1 56.5 90.2 51 51 A I E -O 41 0C 32 -10,-2.6 -10,-2.6 -2,-0.5 2,-0.3 -0.761 19.0-126.3 -86.1 126.3 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 -0.577 23.9-134.4 -73.3 133.8 45.5 50.6 92.1 53 53 A N - 0 0 0 -2,-0.3 -15,-3.4 -17,-0.2 -14,-0.2 -0.793 12.3-160.0 -95.8 135.1 47.1 47.9 90.1 54 54 A S S S+ 0 0 58 60,-0.6 2,-0.3 -2,-0.5 61,-0.2 0.854 71.9 54.5 -71.5 -36.8 47.2 44.4 91.4 55 55 A Y S S- 0 0 55 59,-2.9 2,-0.2 -18,-0.1 -17,-0.1 -0.722 71.3-131.3-113.4 147.7 50.0 43.2 89.2 56 56 A A + 0 0 0 -2,-0.3 20,-2.9 -19,-0.1 2,-0.3 -0.612 32.0 176.9 -81.7 150.6 53.5 44.2 88.3 57 57 A F E -HJ 35 75B 0 -22,-1.8 -22,-2.1 18,-0.3 2,-0.3 -0.985 19.3-149.9-151.1 162.0 54.6 44.4 84.6 58 58 A V E +HJ 34 74B 0 16,-2.3 16,-2.5 -2,-0.3 2,-0.3 -0.968 36.1 113.6-129.8 146.6 57.5 45.3 82.4 59 59 A G E -HJ 33 73B 0 -26,-1.3 -26,-3.0 -2,-0.3 2,-0.5 -0.975 61.6 -54.6 177.2-166.8 57.6 46.8 78.9 60 60 A M E +HJ 32 72B 0 12,-0.7 11,-3.6 -2,-0.3 12,-0.9 -0.781 67.8 120.9 -97.5 132.0 58.4 49.7 76.8 61 61 A G E -HJ 31 70B 0 -30,-2.4 -30,-1.9 -2,-0.5 2,-0.4 -0.969 51.6 -89.9-168.2-172.9 57.0 53.1 77.6 62 62 A S E - J 0 69B 0 7,-1.9 7,-2.7 -2,-0.3 3,-0.2 -0.897 9.0-165.7-114.6 146.9 57.0 56.7 78.4 63 63 A T + 0 0 48 -2,-0.4 -33,-0.1 -34,-0.3 -1,-0.0 -0.071 63.2 105.8-113.8 31.4 57.1 58.4 81.9 64 64 A D S S+ 0 0 74 -35,-0.2 2,-0.2 3,-0.1 -1,-0.1 0.640 72.7 52.9 -88.0 -21.5 56.2 61.8 80.5 65 65 A I S S- 0 0 17 2,-0.3 4,-0.1 -3,-0.2 71,-0.0 -0.448 106.1 -80.0-108.6-168.8 52.6 61.9 81.7 66 66 A T S S+ 0 0 77 -2,-0.2 -21,-0.0 2,-0.1 3,-0.0 0.886 113.9 26.1 -60.6 -48.0 51.0 61.4 85.1 67 67 A S S S- 0 0 6 1,-0.1 -2,-0.3 -25,-0.1 -26,-0.1 -0.864 103.3 -85.2-112.6 149.0 51.1 57.6 85.1 68 68 A P - 0 0 4 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.233 40.7-144.9 -54.6 132.7 53.5 55.3 83.1 69 69 A V E -J 62 0B 2 -7,-2.7 -7,-1.9 -4,-0.1 2,-0.5 -0.927 12.5-154.5-106.3 118.9 52.3 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 -0.852 18.0-171.9-103.1 131.4 53.0 51.3 78.2 71 71 A Y E S- 0 0 24 -11,-3.6 12,-2.6 -2,-0.5 2,-0.3 0.827 78.4 -25.1 -82.5 -35.1 53.4 50.6 74.5 72 72 A D E S+JK 60 82B 0 -12,-0.9 -12,-0.7 10,-0.3 -1,-0.3 -0.912 76.6 143.8-159.8 172.6 53.6 46.8 75.0 73 73 A G E -JK 59 81B 0 8,-1.5 8,-2.0 -2,-0.3 2,-0.3 -0.959 39.4-108.2 170.2 177.8 54.6 44.5 77.9 74 74 A V E -JK 58 80B 0 -16,-2.5 -16,-2.3 -2,-0.3 6,-0.2 -0.983 29.8-146.2-127.4 142.1 54.2 41.3 79.9 75 75 A N E > -J 57 0B 0 4,-2.4 3,-2.6 -2,-0.3 -18,-0.3 -0.592 35.0 -92.9-104.2 173.9 52.8 41.2 83.5 76 76 A E T 3 S+ 0 0 12 -20,-2.9 -19,-0.1 1,-0.3 41,-0.1 0.602 124.1 54.4 -62.4 -13.0 53.7 38.9 86.4 77 77 A K T 3 S- 0 0 96 -21,-0.3 75,-0.3 39,-0.2 -1,-0.3 0.184 122.4-100.6-101.6 13.9 50.9 36.5 85.5 78 78 A G S < S+ 0 0 1 -3,-2.6 2,-0.4 1,-0.3 -2,-0.1 0.614 71.4 147.0 77.6 8.7 52.1 36.1 81.8 79 79 A L - 0 0 0 37,-0.3 -4,-2.4 72,-0.2 2,-0.3 -0.734 26.2-171.4 -75.9 126.8 49.5 38.5 80.1 80 80 A M E +KL 74 150B 0 70,-2.4 70,-3.0 -2,-0.4 2,-0.3 -0.914 13.7 150.3-116.8 144.5 51.2 40.1 77.1 81 81 A G E -KL 73 149B 0 -8,-2.0 -8,-1.5 -2,-0.3 2,-0.3 -0.994 21.9-160.2-163.1 174.2 49.8 43.0 75.0 82 82 A A E -KL 72 148B 0 66,-2.5 66,-2.5 -2,-0.3 2,-0.5 -0.993 17.4-135.7-159.3 150.5 50.3 46.0 72.9 83 83 A M E + L 0 147B 7 -12,-2.6 2,-0.3 -2,-0.3 64,-0.2 -0.939 31.4 175.5-102.2 133.4 48.7 49.2 71.5 84 84 A L E - L 0 146B 0 62,-2.6 62,-2.7 -2,-0.5 93,-0.1 -0.945 36.8 -80.0-129.9 160.1 49.4 49.8 67.9 85 85 A Y E + L 0 145B 26 -2,-0.3 60,-0.3 60,-0.2 -81,-0.1 -0.211 33.5 179.1 -63.1 153.1 48.1 52.5 65.5 86 86 A Y >> - 0 0 1 58,-1.7 4,-2.2 92,-0.2 3,-1.9 -0.361 17.9-170.5-153.6 46.9 44.6 52.3 63.9 87 87 A A T 34 + 0 0 20 1,-0.3 92,-0.0 57,-0.2 -85,-0.0 -0.102 68.2 7.6 -58.9 138.0 44.4 55.5 61.8 88 88 A T T 34 S+ 0 0 81 1,-0.1 -1,-0.3 2,-0.1 1130,-0.1 0.222 125.7 62.8 79.4 -15.3 41.1 56.4 60.2 89 89 A F T <4 S+ 0 0 46 -3,-1.9 -2,-0.2 1128,-0.1 -1,-0.1 0.821 71.3 96.9-106.1 -50.0 39.2 53.6 62.1 90 90 A A < - 0 0 19 -4,-2.2 2,-0.4 72,-0.1 72,-0.2 -0.114 51.3-172.7 -48.5 139.0 39.6 54.3 65.9 91 91 A T - 0 0 65 70,-1.7 2,-0.3 54,-0.2 40,-0.1 -0.980 2.7-169.0-145.9 124.5 36.5 56.1 67.3 92 92 A Y - 0 0 32 -2,-0.4 40,-0.2 50,-0.1 41,-0.1 -0.856 19.5-121.8-119.6 145.0 36.2 57.5 70.8 93 93 A A B -p 132 0D 23 38,-2.1 40,-2.5 -2,-0.3 37,-0.0 -0.336 10.8-139.8 -76.8 162.3 33.2 58.8 72.8 94 94 A D S S+ 0 0 149 1,-0.2 -1,-0.1 38,-0.2 38,-0.1 0.674 92.5 20.8 -85.0 -20.3 33.2 62.4 74.2 95 95 A E S S- 0 0 147 36,-0.1 -1,-0.2 37,-0.0 2,-0.1 -0.958 96.0 -89.4-151.1 149.2 31.6 60.9 77.3 96 96 A P - 0 0 53 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.431 42.2-110.9 -67.8 138.6 31.4 57.5 79.0 97 97 A K > - 0 0 143 1,-0.2 3,-1.3 4,-0.1 -4,-0.0 -0.289 61.7 -69.2 -58.5 155.8 28.5 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 -0.169 121.0 8.1 -58.0 134.7 26.1 54.7 81.2 99 99 A G T 3 S+ 0 0 83 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.813 106.3 101.5 63.8 32.8 27.8 52.8 84.0 100 100 A T < - 0 0 31 -3,-1.3 2,-0.3 -4,-0.0 29,-0.3 -0.928 68.4-122.0-127.9 159.5 31.3 52.7 82.5 101 101 A R E -q 129 0E 143 27,-2.5 29,-2.4 -2,-0.3 2,-0.2 -0.765 28.8-111.1 -97.0 154.1 34.4 54.8 83.4 102 102 A G E -q 130 0E 5 -2,-0.3 2,-0.4 27,-0.2 29,-0.2 -0.529 35.4-172.6 -78.4 147.0 36.2 56.9 80.8 103 103 A I E -q 131 0E 0 27,-1.9 29,-2.3 -2,-0.2 -59,-0.2 -0.990 25.3-122.8-144.8 136.6 39.7 55.8 79.9 104 104 A N > - 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