==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-OCT-05 2BDA . COMPND 2 MOLECULE: NPI; . SOURCE 2 SYNTHETIC: YES; . AUTHOR B.LIU,C.J.SCHOFIELD,R.C.WILMOUTH . 242 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 34.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.5 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 . 0 0.0 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 . 20 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 6 2 2 6 1 1 0 1 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 . 0 0 0 0 0 1 1 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 7 P I 0 0 14 0, 0.0 189,-3.5 0, 0.0 188,-1.2 0.000 360.0 360.0 360.0 360.0 -10.0 23.2 36.5 2 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 3 16 A V > 0 0 1 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 118.8 -11.5 33.3 35.4 4 17 A V B 3 +A 184 0A 9 180,-2.2 180,-1.6 1,-0.2 134,-0.2 -0.757 360.0 13.6 -90.0 138.6 -15.0 34.1 34.2 5 18 A G T 3 S+ 0 0 42 132,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.790 98.5 136.7 69.4 26.7 -16.3 37.6 35.0 6 19 A G < - 0 0 21 -3,-0.6 2,-0.3 144,-0.1 144,-0.2 -0.291 46.1-136.0 -93.7-176.6 -12.8 38.9 36.0 7 20 A T E -B 149 0B 87 142,-2.4 142,-2.4 -2,-0.1 2,-0.3 -0.942 39.3 -82.7-134.2 157.4 -10.9 42.1 35.3 8 21 A E E -B 148 0B 113 -2,-0.3 140,-0.3 140,-0.2 139,-0.1 -0.429 46.4-129.2 -66.2 126.7 -7.3 42.5 34.3 9 22 A A - 0 0 2 138,-2.7 2,-0.2 -2,-0.3 138,-0.1 -0.382 24.3-106.9 -66.9 144.4 -5.0 42.4 37.3 10 23 A Q > - 0 0 72 1,-0.1 3,-1.9 -2,-0.1 4,-0.5 -0.542 36.0-109.4 -66.1 142.8 -2.4 45.2 37.7 11 24 A R T 3 S+ 0 0 110 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 0.722 114.0 34.4 -43.2 -37.6 1.1 44.0 36.9 12 25 A N T 3 S+ 0 0 89 1,-0.1 -1,-0.3 2,-0.0 99,-0.0 0.187 91.2 94.9-111.4 16.5 2.4 44.1 40.5 13 26 A S S < S+ 0 0 53 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.889 95.2 24.4 -72.7 -42.2 -0.8 43.1 42.4 14 27 A W > + 0 0 28 -4,-0.5 3,-2.1 -3,-0.1 -1,-0.2 -0.587 66.2 165.5-129.0 65.6 -0.3 39.4 42.9 15 28 A P T 3 S+ 0 0 31 0, 0.0 97,-1.3 0, 0.0 45,-0.3 0.566 73.7 61.9 -70.5 -10.2 3.5 38.8 42.7 16 29 A S T 3 S+ 0 0 8 95,-0.2 20,-2.4 97,-0.1 98,-0.2 0.537 79.0 107.9 -82.4 -11.7 3.3 35.2 44.1 17 30 A Q E < -I 35 0C 7 -3,-2.1 43,-0.5 18,-0.2 44,-0.4 -0.482 50.5-175.1 -68.9 133.4 1.1 34.1 41.2 18 31 A I E -I 34 0C 0 16,-2.1 16,-1.0 -2,-0.2 2,-0.5 -0.887 24.2-129.9-122.4 160.1 3.0 31.7 38.8 19 32 A S E -IJ 33 58C 0 39,-2.2 39,-2.9 -2,-0.3 2,-0.6 -0.968 17.3-154.9-106.6 123.5 2.1 30.1 35.5 20 33 A L E -IJ 32 57C 0 12,-3.2 11,-2.8 -2,-0.5 12,-1.9 -0.900 23.8-179.8 -99.1 123.5 2.8 26.3 35.4 21 34 A Q E -IJ 30 56C 10 35,-3.0 35,-2.5 -2,-0.6 2,-0.3 -0.880 19.5-145.5-126.0 155.7 3.3 25.3 31.8 22 35 A Y E -IJ 29 55C 68 7,-2.7 7,-2.9 -2,-0.3 2,-0.4 -0.900 26.0-109.8-122.4 156.4 4.1 22.2 29.8 23 36 A R E +I 28 0C 47 31,-2.0 2,-0.4 -2,-0.3 31,-0.4 -0.668 32.8 178.7 -86.8 134.0 6.2 21.6 26.8 24 36AA S E > -I 27 0C 60 3,-2.7 3,-2.4 -2,-0.4 2,-0.3 -0.974 64.3 -48.2-138.0 110.1 4.2 20.8 23.7 25 36BA G T 3 S- 0 0 80 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.426 121.9 -23.1 62.0-119.6 6.4 20.3 20.6 26 36CA S T 3 S+ 0 0 127 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.190 130.3 67.2-103.0 7.8 8.8 23.2 20.4 27 37 A S E < S-I 24 0C 66 -3,-2.4 -3,-2.7 -5,-0.0 2,-0.4 -0.668 74.4-122.8-123.8-178.5 6.5 25.5 22.5 28 38 A W E -I 23 0C 94 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.958 19.0-158.6-126.6 142.5 5.2 25.8 26.0 29 39 A A E -I 22 0C 30 -7,-2.9 -7,-2.7 -2,-0.4 2,-0.3 -0.988 20.8-122.1-127.0 130.6 1.5 25.9 27.0 30 40 A H E +I 21 0C 18 -2,-0.4 -9,-0.3 -9,-0.3 3,-0.1 -0.540 38.5 161.4 -62.6 132.7 0.0 27.3 30.2 31 41 A T E - 0 0 26 -11,-2.8 2,-0.3 1,-0.4 157,-0.2 0.619 56.7 -1.6-121.7 -32.1 -2.0 24.6 32.0 32 42 A a E -I 20 0C 0 -12,-1.9 -12,-3.2 212,-0.1 -1,-0.4 -0.963 59.5-117.7-153.7 168.2 -2.4 25.8 35.7 33 43 A G E +I 19 0C 0 157,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.385 28.7 174.1 -97.2 175.5 -1.6 28.4 38.2 34 44 A G E -I 18 0C 0 -16,-1.0 -16,-2.1 10,-0.1 2,-0.5 -0.948 29.0-110.0-167.1-179.3 0.4 28.2 41.5 35 45 A T E -IK 17 43C 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.6 -0.985 23.6-130.7-125.7 125.5 1.8 30.2 44.4 36 46 A L E + K 0 42C 0 -20,-2.4 78,-3.3 -2,-0.5 6,-0.2 -0.668 34.7 166.7 -72.5 121.8 5.5 30.8 44.9 37 47 A I E + 0 0 2 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.612 64.9 13.5-113.5 -23.3 6.0 30.0 48.5 38 48 A R E > S- K 0 41C 96 3,-1.7 3,-1.4 74,-0.1 -1,-0.3 -0.910 89.6 -98.1-138.2 166.4 9.9 29.8 48.8 39 49 A Q T 3 S+ 0 0 87 -2,-0.3 66,-2.7 1,-0.3 64,-0.1 0.754 128.0 27.4 -56.4 -23.5 12.5 31.0 46.2 40 50 A N T 3 S+ 0 0 52 64,-0.2 61,-2.5 1,-0.1 2,-0.4 0.121 112.0 74.9-129.4 18.7 12.6 27.4 45.1 41 51 A W E < -KL 38 100C 5 -3,-1.4 -4,-2.3 59,-0.2 -3,-1.7 -0.991 50.6-169.1-135.2 139.1 9.2 26.0 45.9 42 52 A V E -KL 36 99C 0 57,-2.4 57,-3.0 -2,-0.4 2,-0.5 -0.933 13.8-145.7-120.1 136.6 5.7 26.4 44.3 43 53 A M E +KL 35 98C 0 -8,-3.0 -8,-2.6 -2,-0.4 55,-0.2 -0.913 36.8 146.0 -98.9 129.1 2.4 25.3 45.7 44 54 A T E - L 0 97C 0 53,-2.9 53,-2.7 -2,-0.5 2,-0.3 -0.731 50.4 -68.5-142.0-168.3 -0.1 24.1 43.2 45 55 A A > - 0 0 0 -12,-0.4 3,-1.1 51,-0.3 4,-0.4 -0.707 31.4-135.1 -90.7 142.3 -2.9 21.5 42.7 46 56 A A G > S+ 0 0 0 -2,-0.3 3,-1.5 1,-0.2 -1,-0.1 0.844 105.6 61.3 -58.3 -36.3 -2.1 17.8 42.6 47 57 A H G > S+ 0 0 29 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.759 93.8 66.0 -69.3 -15.6 -4.4 17.4 39.6 48 58 A a G < S+ 0 0 8 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.738 108.0 38.0 -72.0 -19.9 -2.2 19.8 37.7 49 59 A V G < S+ 0 0 14 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.036 80.6 107.4-125.9 26.0 0.7 17.4 37.7 50 60 A D < + 0 0 59 -3,-0.9 2,-0.2 2,-0.1 -1,-0.1 0.822 67.5 77.7 -67.3 -36.2 -1.2 14.1 37.2 51 61 A R S S- 0 0 55 -4,-0.3 2,-2.1 -3,-0.2 0, 0.0 -0.535 90.8-117.5 -83.0 152.7 0.1 13.8 33.6 52 62 A E + 0 0 193 -2,-0.2 2,-0.2 2,-0.0 -1,-0.1 -0.445 66.2 140.5 -83.3 62.2 3.7 12.7 32.8 53 63 A L - 0 0 76 -2,-2.1 2,-0.7 -4,-0.1 -29,-0.1 -0.611 61.5-107.2-108.5 163.5 4.6 16.0 31.2 54 64 A T - 0 0 96 -31,-0.4 -31,-2.0 -2,-0.2 2,-0.3 -0.858 47.0-167.6 -88.6 121.0 7.6 18.2 31.1 55 65 A F E -J 22 0C 13 -2,-0.7 21,-1.1 -33,-0.2 2,-0.3 -0.753 16.6-177.2-113.6 148.6 6.7 21.3 33.2 56 65AA R E -JM 21 75C 51 -35,-2.5 -35,-3.0 -2,-0.3 2,-0.4 -0.958 19.2-135.1-132.1 163.1 8.2 24.7 33.8 57 66 A V E -JM 20 74C 0 17,-2.8 17,-2.5 -2,-0.3 2,-0.5 -0.941 10.6-156.5-115.0 136.9 7.2 27.5 36.1 58 67 A V E -JM 19 73C 0 -39,-2.9 -39,-2.2 -2,-0.4 3,-0.4 -0.969 11.2-172.7-112.6 120.4 7.1 31.1 35.0 59 68 A V E + M 0 72C 1 13,-2.2 13,-2.2 -2,-0.5 52,-0.1 -0.761 69.9 29.9-102.2 156.9 7.4 33.8 37.7 60 69 A G S S+ 0 0 5 50,-0.6 2,-0.3 -43,-0.5 10,-0.2 0.777 87.1 154.3 68.2 28.0 6.9 37.5 37.1 61 70 A E + 0 0 18 -44,-0.4 -1,-0.3 -3,-0.4 3,-0.1 -0.695 16.4 152.1 -92.0 140.0 4.5 36.7 34.3 62 71 A H + 0 0 8 1,-0.3 85,-1.6 -2,-0.3 2,-0.6 0.587 69.2 32.8-125.1 -50.9 1.7 39.0 33.2 63 72 A N B > -O 146 0D 14 3,-0.3 3,-0.9 83,-0.2 -1,-0.3 -0.947 62.5-157.3-115.0 118.8 0.8 38.4 29.5 64 73 A L T 3 S+ 0 0 37 81,-2.7 -1,-0.1 -2,-0.6 82,-0.1 0.750 91.8 45.1 -66.6 -22.5 1.2 34.8 28.3 65 74 A N T 3 S+ 0 0 105 80,-0.3 2,-0.3 2,-0.0 -1,-0.2 0.388 111.8 44.9-107.1 3.7 1.6 35.9 24.7 66 75 A Q S < S- 0 0 121 -3,-0.9 2,-0.5 79,-0.2 -3,-0.3 -0.975 86.5 -92.1-149.1 161.5 4.0 38.7 24.9 67 76 A N + 0 0 129 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.618 30.6 179.8 -79.4 121.1 7.2 39.8 26.5 68 77 A N - 0 0 26 -2,-0.5 -1,-0.2 -5,-0.2 -4,-0.0 0.600 39.2-126.5 -92.1 -15.4 6.7 41.7 29.8 69 78 A G S S+ 0 0 64 1,-0.0 -2,-0.1 2,-0.0 -8,-0.1 0.616 96.3 75.5 76.3 14.5 10.4 42.3 30.6 70 79 A T + 0 0 28 -10,-0.2 -9,-0.1 40,-0.0 40,-0.1 0.476 62.1 114.9-133.8 -4.2 9.8 40.7 34.0 71 80 A E - 0 0 26 -13,-0.1 2,-0.4 2,-0.0 -11,-0.2 -0.348 38.7-166.9 -79.1 147.5 9.6 36.9 33.5 72 81 A Q E -M 59 0C 47 -13,-2.2 -13,-2.2 -2,-0.1 2,-0.5 -0.989 12.9-152.0-127.5 137.5 12.0 34.3 34.9 73 82 A Y E +M 58 0C 112 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.938 19.0 174.1-115.1 130.3 11.6 30.7 33.5 74 83 A V E -M 57 0C 7 -17,-2.5 -17,-2.8 -2,-0.5 -2,-0.0 -0.993 25.6-124.2-144.4 141.4 12.6 27.8 35.6 75 84 A G E -M 56 0C 30 -2,-0.4 27,-2.4 -19,-0.2 2,-0.6 -0.304 29.5-110.9 -78.7 166.7 12.4 24.0 35.3 76 85 A V E -N 101 0C 34 -21,-1.1 25,-0.2 25,-0.2 -21,-0.1 -0.880 29.8-179.3-100.7 120.9 10.7 21.7 37.8 77 86 A Q E + 0 0 107 23,-3.0 2,-0.3 -2,-0.6 24,-0.2 0.873 67.5 10.5 -89.2 -36.8 13.2 19.6 39.7 78 87 A K E -N 100 0C 84 22,-1.5 22,-2.6 2,-0.0 2,-0.6 -0.999 57.2-153.3-149.0 137.0 10.9 17.5 42.0 79 88 A I E -N 99 0C 66 -2,-0.3 2,-0.7 20,-0.2 20,-0.2 -0.961 11.9-173.5-115.1 113.0 7.1 17.0 42.2 80 89 A V E -N 98 0C 27 18,-3.1 18,-2.7 -2,-0.6 2,-0.3 -0.890 7.9-170.3-107.5 105.2 5.8 16.2 45.6 81 90 A V E -N 97 0C 46 -2,-0.7 16,-0.2 16,-0.2 14,-0.1 -0.643 39.0 -92.9 -89.0 147.6 2.1 15.3 45.5 82 91 A H > - 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