==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-98 2PVA . COMPND 2 MOLECULE: PENICILLIN V ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LYSINIBACILLUS SPHAERICUS; . AUTHOR C.G.SURESH,A.V.PUNDLE,K.N.RAO,H.SIVARAMAN,J.A.BRANNIGAN, . 1328 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45605.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 801 60.3 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 . 323 24.3 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 . 15 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.1 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 0.2 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 . 95 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 13.1 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 6 2 0 1 1 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 . 6 17 10 5 17 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 2 0 4 0 3 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 X 0 0 13 0, 0.0 2,-0.4 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 137.0 71.0 97.8 16.0 2 2 A S - 0 0 0 16,-0.3 16,-3.0 172,-0.1 2,-0.3 -0.984 360.0-179.4-129.2 144.6 67.9 97.2 18.2 3 3 A S E +AB 17 173A 2 170,-2.2 170,-1.6 -2,-0.4 2,-0.3 -0.953 9.7 163.4-145.1 156.9 64.5 96.0 17.1 4 4 A L E -AB 16 172A 0 12,-2.4 12,-2.7 -2,-0.3 2,-0.3 -0.967 20.1-144.3-164.1 157.1 61.0 95.2 18.3 5 5 A S E -A 15 0A 10 166,-1.8 2,-0.3 -2,-0.3 10,-0.3 -0.853 17.5-168.6-120.4 155.9 57.5 94.6 17.1 6 6 A I E -A 14 0A 21 8,-2.2 8,-2.9 -2,-0.3 2,-0.4 -0.973 16.8-137.3-147.3 148.7 54.2 95.6 18.9 7 7 A R E -A 13 0A 98 -2,-0.3 235,-0.5 6,-0.2 6,-0.2 -0.917 23.9-145.2-104.5 137.3 50.5 94.9 18.5 8 8 A T > - 0 0 10 4,-2.4 3,-0.9 -2,-0.4 235,-0.2 -0.410 27.1-110.6 -94.6 179.4 48.0 97.8 18.9 9 9 A T T 3 S+ 0 0 85 233,-2.3 234,-0.2 1,-0.2 235,-0.1 0.909 119.4 64.6 -76.7 -29.8 44.5 97.8 20.4 10 10 A D T 3 S- 0 0 82 233,-1.0 -1,-0.2 232,-0.3 233,-0.1 0.317 123.4-106.0 -59.5 -8.6 43.4 98.3 16.8 11 11 A D S < S+ 0 0 110 -3,-0.9 2,-0.3 1,-0.2 -2,-0.1 0.711 73.2 144.8 76.2 26.2 44.7 94.8 15.9 12 12 A K - 0 0 47 272,-0.0 -4,-2.4 273,-0.0 2,-0.5 -0.678 43.7-141.3-100.6 149.4 47.7 96.2 14.0 13 13 A S E -A 7 0A 1 -2,-0.3 271,-2.6 -6,-0.2 272,-0.4 -0.929 22.0-178.6-106.0 124.3 51.2 94.8 13.9 14 14 A L E -AC 6 283A 0 -8,-2.9 -8,-2.2 -2,-0.5 2,-0.3 -0.882 8.3-167.4-121.9 152.9 54.2 97.2 13.9 15 15 A F E +AC 5 282A 4 267,-1.8 267,-1.8 -2,-0.3 2,-0.3 -0.970 9.7 179.2-139.1 138.1 57.9 96.5 13.7 16 16 A A E +AC 4 281A 0 -12,-2.7 -12,-2.4 -2,-0.3 2,-0.3 -0.976 2.7 179.4-142.2 156.3 60.7 99.0 14.4 17 17 A R E -AC 3 280A 1 263,-2.0 263,-2.5 -2,-0.3 2,-0.3 -0.993 22.5-134.2-154.6 152.9 64.5 99.0 14.4 18 18 A T E - C 0 279A 0 -16,-3.0 2,-0.6 -2,-0.3 -16,-0.3 -0.807 18.9-142.7-104.0 149.1 67.5 101.3 15.1 19 19 A M E - C 0 278A 19 259,-2.0 258,-2.3 -2,-0.3 259,-0.8 -0.963 20.8-175.1-112.6 106.6 70.4 101.2 12.6 20 20 A D E + C 0 276A 9 -2,-0.6 2,-0.3 256,-0.2 256,-0.2 -0.928 20.1 137.2-104.4 124.8 73.7 101.5 14.5 21 21 A F E - C 0 275A 38 254,-2.4 254,-2.3 -2,-0.5 3,-0.1 -0.973 56.8-120.3-157.3 174.6 76.8 101.8 12.4 22 22 A T S S+ 0 0 43 -2,-0.3 2,-0.3 252,-0.2 251,-0.3 0.720 96.1 27.4 -98.6 -13.5 80.2 103.5 12.1 23 23 A M S S- 0 0 80 249,-0.1 -1,-0.2 252,-0.1 254,-0.1 -0.959 72.6-127.9-140.1 158.5 79.6 105.0 8.6 24 24 A E - 0 0 60 -2,-0.3 3,-0.1 -3,-0.1 2,-0.0 -0.895 24.8-160.5-106.3 98.2 76.5 106.0 6.6 25 25 A P - 0 0 30 0, 0.0 2,-0.4 0, 0.0 110,-0.0 -0.348 48.1 -74.8 -63.9 160.6 76.6 104.3 3.1 26 26 A D S S+ 0 0 78 -2,-0.0 2,-0.3 1,-0.0 35,-0.3 -0.468 72.1 172.9 -63.5 119.6 74.4 106.0 0.5 27 27 A S + 0 0 4 -2,-0.4 292,-0.5 32,-0.1 2,-0.3 -0.958 13.8 163.4-134.1 148.6 70.9 104.9 1.7 28 28 A K E -GH 58 318B 11 30,-2.4 30,-1.9 -2,-0.3 2,-0.4 -0.970 45.8 -89.9-154.7 166.0 67.4 105.7 0.8 29 29 A V E -GH 57 317B 0 288,-2.0 288,-2.7 -2,-0.3 2,-0.4 -0.659 50.4-167.1 -84.3 130.6 63.8 104.5 1.1 30 30 A I E -GH 56 316B 0 26,-2.7 26,-1.2 -2,-0.4 2,-0.5 -0.987 20.0-158.9-119.5 132.6 63.2 102.2 -1.8 31 31 A I E -GH 55 315B 1 284,-3.3 284,-1.8 -2,-0.4 24,-0.2 -0.903 13.3-161.6-103.1 123.2 59.9 100.7 -3.2 32 32 A V E -G 54 0B 0 22,-3.0 22,-1.8 -2,-0.5 3,-0.1 -0.963 15.5-141.2-107.5 124.7 60.6 97.6 -5.3 33 33 A P > - 0 0 0 0, 0.0 3,-0.8 0, 0.0 277,-0.2 -0.285 29.9 -73.9 -80.6 169.4 57.7 96.7 -7.6 34 34 A R T 3 S+ 0 0 68 275,-2.8 17,-0.2 1,-0.2 18,-0.1 -0.092 112.2 11.1 -57.7 155.9 56.3 93.3 -8.5 35 35 A N T 3 S+ 0 0 102 15,-2.8 -1,-0.2 76,-0.2 16,-0.1 0.726 82.6 131.6 44.9 42.2 58.3 91.2 -11.0 36 36 A Y < - 0 0 87 -3,-0.8 -1,-0.1 14,-0.2 13,-0.1 0.848 62.2-123.6 -89.9 -36.2 61.4 93.3 -10.9 37 37 A G - 0 0 8 11,-0.2 2,-0.4 1,-0.1 12,-0.2 0.387 21.0-153.1 94.0 120.9 63.9 90.5 -10.3 38 38 A I E -O 48 0C 2 10,-2.0 10,-2.2 26,-0.1 -1,-0.1 -1.000 16.5-127.9-124.1 133.6 66.4 90.2 -7.5 39 39 A R E -O 47 0C 28 -2,-0.4 8,-0.2 8,-0.2 3,-0.1 -0.238 5.3-154.5 -74.4 170.5 69.7 88.3 -7.8 40 40 A L S S+ 0 0 8 6,-1.0 61,-2.8 1,-0.5 2,-0.3 0.810 84.0 26.4-104.5 -54.7 70.9 85.6 -5.3 41 41 A L - 0 0 13 5,-0.3 -1,-0.5 59,-0.2 5,-0.1 -0.839 68.1-141.9-113.5 142.8 74.6 85.9 -5.8 42 42 A E S S+ 0 0 36 -2,-0.3 -1,-0.1 90,-0.2 91,-0.0 0.772 106.7 45.0 -69.3 -28.0 76.3 89.1 -7.0 43 43 A K S S+ 0 0 196 -3,-0.0 2,-0.3 2,-0.0 -1,-0.2 0.611 107.2 64.1 -88.8 -22.0 78.7 87.0 -9.0 44 44 A E S S- 0 0 100 2,-0.1 -4,-0.2 1,-0.0 -3,-0.2 -0.799 76.4-138.2-102.8 148.2 76.1 84.6 -10.6 45 45 A N + 0 0 125 -2,-0.3 2,-0.5 -6,-0.1 -3,-0.1 0.062 56.7 124.2-103.7 34.1 73.4 86.0 -12.9 46 46 A V - 0 0 70 -5,-0.1 -6,-1.0 2,-0.0 -5,-0.3 -0.766 40.8-167.1 -85.7 124.1 70.2 84.1 -11.8 47 47 A V E -O 39 0C 72 -2,-0.5 2,-0.5 -8,-0.2 -8,-0.2 -0.780 10.3-142.3-110.5 148.3 67.5 86.6 -10.9 48 48 A I E -O 38 0C 46 -10,-2.2 -10,-2.0 -2,-0.3 2,-0.4 -0.979 17.1-124.4-111.7 130.2 64.4 85.6 -9.0 49 49 A N - 0 0 88 -2,-0.5 2,-0.6 -12,-0.2 3,-0.1 -0.662 23.5-137.9 -72.3 126.1 61.1 87.2 -9.9 50 50 A N - 0 0 0 -2,-0.4 -15,-2.8 -17,-0.2 -14,-0.2 -0.802 10.7-162.2 -87.9 124.4 59.5 88.8 -6.9 51 51 A S S S+ 0 0 65 60,-0.8 2,-0.3 -2,-0.6 61,-0.2 0.860 73.5 53.5 -66.9 -37.9 55.7 88.1 -6.6 52 52 A Y S S- 0 0 57 59,-2.7 2,-0.2 -18,-0.1 -2,-0.0 -0.709 73.5-132.6-109.1 155.1 55.3 91.0 -4.2 53 53 A A + 0 0 0 -2,-0.3 20,-2.3 -19,-0.1 2,-0.3 -0.657 31.7 179.3 -92.1 149.6 56.1 94.7 -4.0 54 54 A F E -GI 32 72B 0 -22,-1.8 -22,-3.0 18,-0.3 2,-0.3 -0.981 19.9-148.1-157.5 149.8 57.8 96.0 -0.8 55 55 A V E +GI 31 71B 0 16,-2.4 16,-2.4 -2,-0.3 2,-0.3 -0.960 34.8 121.8-113.4 160.0 59.2 99.2 0.7 56 56 A G E -G 30 0B 0 -26,-1.2 -26,-2.7 -2,-0.3 2,-0.3 -0.964 60.0 -67.7 166.6 175.5 62.1 99.7 3.2 57 57 A M E S+G 29 0B 0 12,-0.3 11,-2.6 -2,-0.3 12,-1.2 -0.606 70.3 114.3 -84.7 141.1 65.4 101.4 3.8 58 58 A G E -GJ 28 67B 0 -30,-1.9 -30,-2.4 9,-0.3 2,-0.3 -0.963 52.5 -88.0-175.9-160.2 68.3 100.2 1.7 59 59 A S E - J 0 66B 0 7,-2.5 7,-2.8 -2,-0.3 3,-0.2 -0.971 4.3-160.9-141.9 150.1 70.9 100.8 -1.0 60 60 A T + 0 0 51 -2,-0.3 -33,-0.1 -34,-0.2 -1,-0.1 0.295 64.0 105.8-114.2 9.3 71.1 100.6 -4.8 61 61 A D S S+ 0 0 84 -35,-0.3 -1,-0.1 5,-0.1 2,-0.1 0.716 76.2 48.1 -63.3 -35.2 74.9 100.4 -5.1 62 62 A I S S- 0 0 12 2,-0.3 4,-0.1 -3,-0.2 71,-0.0 -0.298 108.4 -81.1 -96.2-170.0 75.2 96.7 -6.0 63 63 A T S S+ 0 0 80 -2,-0.1 3,-0.1 2,-0.1 -21,-0.1 0.976 111.8 32.9 -60.0 -73.7 73.1 94.9 -8.6 64 64 A S S S- 0 0 6 1,-0.1 -2,-0.3 -3,-0.0 -26,-0.1 -0.478 103.6 -93.6 -77.7 160.7 69.8 94.1 -7.0 65 65 A P - 0 0 2 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.479 38.2-142.6 -68.0 134.6 68.6 96.6 -4.4 66 66 A V E -J 59 0B 2 -7,-2.8 -7,-2.5 -2,-0.1 2,-0.5 -0.960 13.4-157.5-103.7 126.7 69.7 95.6 -0.9 67 67 A L E -J 58 0B 0 -2,-0.6 39,-0.3 36,-0.2 40,-0.3 -0.888 17.1-168.5-105.6 132.8 67.1 96.2 1.8 68 68 A Y S S- 0 0 18 -11,-2.6 12,-2.1 -2,-0.5 2,-0.3 0.828 78.3 -17.1 -82.5 -33.8 68.1 96.6 5.5 69 69 A D E S+ K 0 79B 0 -12,-1.2 -12,-0.3 10,-0.2 -1,-0.3 -0.966 75.5 132.0-158.8 168.5 64.4 96.4 6.5 70 70 A G E - K 0 78B 0 8,-1.5 8,-2.1 -2,-0.3 2,-0.4 -0.969 41.0-100.7 166.1-177.4 60.9 96.8 5.2 71 71 A V E -IK 55 77B 0 -16,-2.4 -16,-2.4 -2,-0.3 6,-0.2 -0.996 27.0-147.6-130.4 141.7 57.3 95.6 4.7 72 72 A N E > -I 54 0B 0 4,-2.2 3,-1.5 -2,-0.4 -18,-0.3 -0.363 36.8 -95.0-101.7 175.6 55.9 93.9 1.6 73 73 A E T 3 S+ 0 0 29 -20,-2.3 -19,-0.1 1,-0.3 41,-0.1 0.587 121.7 57.8 -68.0 -13.0 52.3 94.2 0.2 74 74 A K T 3 S- 0 0 104 39,-0.2 75,-0.4 -21,-0.2 -1,-0.3 0.150 120.3-103.2-100.5 9.3 51.1 91.1 2.1 75 75 A G S < S+ 0 0 0 -3,-1.5 2,-0.2 1,-0.3 -2,-0.1 0.393 72.6 142.5 87.4 -0.9 52.1 92.5 5.5 76 76 A L - 0 0 0 37,-0.3 -4,-2.2 72,-0.2 2,-0.3 -0.573 29.5-171.3 -70.6 134.1 55.3 90.5 6.1 77 77 A M E +KL 71 147B 0 70,-2.5 70,-2.1 -6,-0.2 2,-0.3 -0.926 11.4 153.5-127.1 154.2 57.9 92.8 7.8 78 78 A G E -KL 70 146B 0 -8,-2.1 -8,-1.5 -2,-0.3 2,-0.3 -0.999 22.5-154.8-171.7 168.1 61.6 92.1 8.5 79 79 A A E -KL 69 145B 0 66,-2.4 66,-2.4 -2,-0.3 2,-0.5 -1.000 17.7-134.6-155.7 152.3 65.2 93.2 9.1 80 80 A M E - L 0 144B 14 -12,-2.1 2,-0.3 -2,-0.3 64,-0.2 -0.920 32.4-176.8-104.8 121.9 68.8 92.1 8.9 81 81 A L E - L 0 143B 0 62,-3.6 62,-3.4 -2,-0.5 93,-0.1 -0.949 32.1 -90.4-121.9 154.3 70.9 92.9 12.0 82 82 A Y E - L 0 142B 59 -2,-0.3 60,-0.3 60,-0.2 94,-0.2 -0.327 32.4-179.2 -58.3 135.2 74.5 92.5 12.9 83 83 A Y >> - 0 0 1 58,-1.6 4,-2.3 92,-0.2 3,-2.1 -0.453 16.2-168.7-138.5 56.9 75.6 89.3 14.5 84 84 A A T 34 + 0 0 26 1,-0.3 92,-0.1 57,-0.3 -2,-0.0 -0.213 68.3 6.1 -53.7 135.1 79.3 89.8 15.1 85 85 A T T 34 S+ 0 0 86 2,-0.2 -1,-0.3 1,-0.1 1125,-0.1 0.399 127.2 60.1 68.1 7.9 81.4 86.7 16.1 86 86 A F T <4 S+ 0 0 48 -3,-2.1 74,-0.3 91,-0.1 2,-0.3 0.685 71.5 96.2-123.9 -39.9 78.5 84.3 15.7 87 87 A A < - 0 0 19 -4,-2.3 2,-0.5 72,-0.1 72,-0.2 -0.422 51.9-175.3 -60.6 122.5 77.3 84.5 12.1 88 88 A T - 0 0 56 70,-2.5 2,-0.2 -2,-0.3 40,-0.1 -0.980 0.8-171.0-124.9 123.6 79.0 81.7 10.1 89 89 A Y - 0 0 39 -2,-0.5 2,-0.2 50,-0.1 40,-0.2 -0.673 18.0-116.6-107.2 167.5 78.5 81.3 6.4 90 90 A A B -p 129 0D 34 38,-1.9 40,-3.1 -2,-0.2 37,-0.0 -0.610 1.1-147.1-103.6 160.1 79.4 78.6 3.9 91 91 A D S S+ 0 0 134 1,-0.3 -1,-0.1 -2,-0.2 38,-0.1 0.849 89.7 28.8 -88.3 -42.6 81.8 78.6 0.9 92 92 A E S S- 0 0 155 36,-0.1 -1,-0.3 37,-0.0 3,-0.1 -0.956 93.7-101.0-122.6 143.0 79.7 76.2 -1.2 93 93 A P - 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