==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 31-JAN-13 4J0T . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 381 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 29.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 1 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 . 45 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 3 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 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 2 4 2 5 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 2 0 0 0 0 0 0 0 0 1 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 57 A R 0 0 262 0, 0.0 174,-0.1 0, 0.0 176,-0.1 0.000 360.0 360.0 360.0 133.4 -7.2 -26.8 17.7 2 58 A G B +a 177 0A 17 174,-0.5 176,-2.3 2,-0.0 177,-0.3 0.218 360.0 62.9 90.4 -13.1 -8.6 -30.3 18.8 3 59 A S + 0 0 88 174,-0.2 2,-0.2 175,-0.1 174,-0.1 -0.919 44.0 163.0-154.7 108.5 -12.3 -29.3 19.5 4 60 A F >> + 0 0 32 -2,-0.3 3,-2.3 1,-0.1 4,-0.8 -0.509 4.6 170.0-134.1 68.0 -14.8 -28.1 16.8 5 61 A V T 34 S+ 0 0 117 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.757 73.8 60.7 -60.3 -27.7 -18.2 -28.5 18.4 6 62 A E T 34 S+ 0 0 101 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.694 108.9 43.0 -70.8 -19.6 -19.9 -26.5 15.6 7 63 A M T X4 S+ 0 0 2 -3,-2.3 3,-1.4 163,-0.0 164,-0.6 0.532 83.6 110.6-104.0 -14.9 -18.8 -29.0 12.9 8 64 A V T 3< S+ 0 0 53 -4,-0.8 162,-0.1 -3,-0.4 172,-0.0 -0.436 92.4 9.4 -63.0 135.0 -19.4 -32.3 14.7 9 65 A D T 3 S+ 0 0 83 1,-0.1 -1,-0.3 149,-0.1 161,-0.2 0.740 83.9 134.3 68.1 27.9 -22.3 -34.0 13.0 10 66 A N < + 0 0 17 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.371 51.9 84.0 -90.3 2.8 -22.5 -31.7 10.0 11 67 A L E +BC 21 169B 0 158,-2.1 158,-1.2 10,-0.1 2,-0.3 -0.891 51.9 172.0-104.2 147.6 -22.7 -34.6 7.5 12 68 A R E +BC 20 168B 104 8,-2.0 8,-3.1 -2,-0.4 2,-0.3 -0.903 8.2 139.3-140.1 168.5 -25.9 -36.5 6.4 13 69 A G E -BC 19 167B 2 154,-1.2 154,-1.8 -2,-0.3 2,-0.3 -0.975 41.8-104.2 174.4-178.5 -26.8 -39.1 3.9 14 70 A K E >> -BC 18 166B 72 4,-0.6 3,-2.8 -2,-0.3 4,-0.6 -0.947 56.9 -77.5-124.0 148.5 -28.8 -42.2 3.1 15 71 A S T 34 S+ 0 0 34 150,-2.7 292,-0.1 -2,-0.3 146,-0.0 -0.226 116.9 4.4 -46.0 131.3 -27.2 -45.7 2.8 16 72 A G T 34 S+ 0 0 54 1,-0.1 -1,-0.3 290,-0.0 213,-0.1 0.456 111.6 86.8 69.6 4.7 -25.5 -46.0 -0.5 17 73 A Q T <4 S- 0 0 40 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.402 90.6-115.3-114.7 1.0 -26.1 -42.4 -1.7 18 74 A G E < -B 14 0B 23 -4,-0.6 -4,-0.6 17,-0.1 2,-0.5 -0.191 29.9 -69.8 96.8 173.5 -23.0 -40.7 -0.1 19 75 A Y E -B 13 0B 9 17,-0.3 17,-3.3 207,-0.3 2,-0.3 -0.906 46.9-173.2-112.1 131.8 -22.3 -38.1 2.5 20 76 A Y E -BD 12 35B 27 -8,-3.1 -8,-2.0 -2,-0.5 2,-0.3 -0.892 13.1-151.6-126.8 160.6 -23.1 -34.5 2.0 21 77 A V E -BD 11 34B 2 13,-2.6 13,-2.9 -2,-0.3 2,-0.3 -0.888 28.2-110.8-123.4 150.0 -22.5 -31.2 3.8 22 78 A E E + D 0 33B 67 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.689 43.0 172.0 -82.9 140.5 -24.8 -28.1 3.6 23 79 A M E - D 0 32B 0 9,-3.1 9,-2.5 -2,-0.3 2,-0.4 -0.927 22.9-140.6-136.0 163.6 -23.2 -25.1 1.8 24 80 A T E -ED 91 31B 20 67,-3.0 67,-2.1 -2,-0.3 2,-0.4 -0.974 15.9-173.1-125.1 148.9 -24.3 -21.8 0.7 25 81 A V E > +ED 90 30B 0 5,-1.9 5,-2.2 -2,-0.4 65,-0.2 -0.997 44.7 8.0-134.4 142.8 -23.4 -20.0 -2.6 26 82 A G T 5S- 0 0 5 63,-2.6 4,-0.1 -2,-0.4 36,-0.1 -0.090 88.7 -48.3 90.4 174.4 -24.1 -16.5 -3.9 27 83 A S T 5S+ 0 0 31 2,-0.2 36,-2.6 -2,-0.0 37,-0.3 -0.989 131.4 31.5-132.6 119.8 -25.6 -13.3 -2.4 28 84 A P T 5S- 0 0 100 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.612 121.1-104.1 -70.8 165.8 -28.0 -13.6 -0.9 29 85 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.347 28.2-153.1 -70.1 137.2 -26.9 -17.1 0.1 30 86 A Q E < -D 25 0B 26 -5,-2.2 -5,-1.9 -4,-0.1 2,-0.3 -0.958 16.4-136.0-104.1 126.0 -28.5 -20.1 -1.7 31 87 A T E +D 24 0B 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.592 31.6 166.4 -82.7 131.1 -28.5 -23.3 0.5 32 88 A L E -D 23 0B 2 -9,-2.5 -9,-3.1 -2,-0.3 2,-0.5 -0.984 35.7-126.1-142.0 148.5 -27.4 -26.6 -1.3 33 89 A N E -D 22 0B 18 -2,-0.3 88,-2.8 -11,-0.2 89,-0.6 -0.876 32.0-162.0 -94.2 130.1 -26.5 -30.0 -0.1 34 90 A I E -Df 21 122B 1 -13,-2.9 -13,-2.6 -2,-0.5 89,-0.2 -0.963 18.1-124.0-127.7 123.5 -23.1 -31.0 -1.5 35 91 A L E -Df 20 123B 17 87,-2.8 89,-2.9 -2,-0.5 2,-0.6 -0.360 27.7-128.1 -58.8 132.3 -21.6 -34.5 -1.7 36 92 A V E + f 0 124B 2 -17,-3.3 2,-0.5 87,-0.2 -17,-0.3 -0.739 33.5 179.0 -88.6 120.6 -18.2 -34.7 -0.0 37 93 A D E > + f 0 125B 14 87,-2.5 89,-2.5 -2,-0.6 3,-1.1 -0.850 25.3 175.0-133.1 100.0 -15.7 -36.2 -2.5 38 94 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.5 1,-0.2 186,-0.2 0.511 81.1 69.3 -78.0 -2.0 -12.0 -36.7 -1.7 39 95 A G T 3 S+ 0 0 12 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.280 102.0 39.9 -99.8 15.4 -11.6 -38.5 -5.0 40 96 A S < - 0 0 14 -3,-1.1 87,-2.7 84,-0.2 92,-0.1 -0.931 61.9-144.6-149.9 178.9 -12.1 -35.4 -7.3 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.257 62.2 95.4-135.1 5.9 -11.2 -31.7 -7.4 42 98 A N - 0 0 7 89,-0.1 83,-1.4 98,-0.1 2,-0.7 -0.851 59.1-143.9-100.7 142.7 -14.1 -29.6 -8.9 43 99 A F E +G 124 0B 8 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.926 37.7 167.9 -96.7 113.4 -16.8 -27.9 -7.0 44 100 A A E -Gh 123 105B 0 79,-2.1 79,-3.2 -2,-0.7 2,-0.4 -0.998 11.8-176.4-137.8 125.6 -19.8 -28.5 -9.4 45 101 A V E -Gh 122 106B 0 60,-2.6 62,-3.2 -2,-0.4 77,-0.3 -0.977 36.7 -98.6-127.5 143.3 -23.5 -27.8 -8.6 46 102 A G E + h 0 107B 1 75,-3.3 11,-3.2 -2,-0.4 62,-0.1 -0.344 38.4 176.8 -53.8 135.1 -26.7 -28.4 -10.5 47 103 A A + 0 0 15 60,-2.4 12,-0.2 9,-0.3 -1,-0.1 0.125 58.1 55.7-134.6 14.1 -27.7 -25.1 -12.1 48 104 A A S S- 0 0 35 59,-0.3 2,-2.9 10,-0.1 9,-0.1 -0.978 97.8 -90.2-149.4 157.1 -30.8 -26.1 -14.0 49 105 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.299 49.8 174.3 -76.7 67.0 -34.1 -27.8 -13.0 50 106 A H > - 0 0 56 -2,-2.9 3,-1.8 1,-0.1 59,-0.0 -0.476 39.9-122.1 -60.1 140.5 -33.1 -31.5 -13.5 51 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.773 108.1 58.0 -68.5 -22.2 -36.1 -33.5 -12.3 52 108 A F T 3 S+ 0 0 72 64,-0.1 2,-0.4 62,-0.0 65,-0.3 0.532 90.1 95.9 -73.9 -7.0 -34.0 -35.5 -9.6 53 109 A L < - 0 0 22 -3,-1.8 68,-0.1 1,-0.1 3,-0.1 -0.740 53.7-166.1-100.1 134.5 -32.9 -32.2 -7.9 54 110 A H S S+ 0 0 114 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.755 81.7 0.6 -70.8 -28.4 -34.5 -30.7 -4.8 55 111 A R - 0 0 77 -22,-0.1 2,-0.3 65,-0.0 -1,-0.2 -0.942 67.4-167.7-158.9 154.0 -32.7 -27.3 -5.2 56 112 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.982 35.2 -89.9-155.5 161.9 -30.2 -25.9 -7.7 57 113 A Y - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 3,-0.1 -0.628 32.4-162.8 -76.8 125.2 -27.9 -22.9 -8.0 58 114 A Q > - 0 0 65 -2,-0.4 3,-2.3 1,-0.2 4,-0.3 -0.864 5.0-173.1-113.7 88.9 -29.7 -19.9 -9.7 59 115 A R G > S+ 0 0 47 -2,-0.7 3,-2.1 1,-0.3 6,-0.3 0.822 79.2 66.9 -54.8 -34.5 -26.9 -17.6 -10.8 60 116 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.645 97.4 55.8 -65.6 -14.9 -29.2 -14.9 -11.9 61 117 A L G < S+ 0 0 98 -3,-2.3 2,-0.5 -33,-0.0 -1,-0.3 0.497 90.7 86.4 -94.4 -1.4 -30.2 -14.4 -8.2 62 118 A S X - 0 0 14 -3,-2.1 3,-0.7 -4,-0.3 -36,-0.1 -0.867 55.7-165.8-106.3 124.5 -26.6 -13.8 -7.0 63 119 A S T 3 S+ 0 0 107 -36,-2.6 -1,-0.1 -2,-0.5 -3,-0.0 0.619 91.0 53.6 -75.9 -12.3 -25.2 -10.3 -7.1 64 120 A T T 3 S+ 0 0 30 -37,-0.3 2,-0.3 -36,-0.1 -1,-0.2 0.301 77.8 120.5-108.4 6.7 -21.7 -11.6 -6.5 65 121 A Y < - 0 0 44 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.571 41.8-167.7 -71.7 132.9 -21.6 -14.2 -9.4 66 122 A R E -I 87 0B 151 21,-2.7 21,-2.2 -2,-0.3 2,-0.2 -0.994 15.3-136.5-125.2 129.7 -18.8 -13.6 -12.0 67 123 A D E -I 86 0B 65 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.530 9.1-163.5 -78.9 136.6 -18.8 -15.5 -15.2 68 124 A L E - 0 0 81 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.452 31.8-132.6-100.0 -3.0 -15.5 -17.0 -16.4 69 125 A R E + 0 0 206 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.867 67.8 114.7 56.3 43.4 -16.8 -17.4 -20.0 70 126 A K E - 0 0 101 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.994 53.2-149.1-145.3 132.6 -15.4 -20.9 -20.2 71 127 A G E -I 84 0B 48 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.414 6.7-156.0 -90.0 173.0 -17.3 -24.2 -20.5 72 128 A V E -I 83 0B 10 11,-1.5 11,-2.8 -2,-0.1 2,-0.5 -0.935 4.2-165.2-153.4 126.9 -16.2 -27.6 -19.1 73 129 A Y E -I 82 0B 130 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.993 11.5-173.7-114.2 122.6 -17.2 -31.1 -20.3 74 130 A V E -I 81 0B 0 7,-3.2 7,-1.9 -2,-0.5 2,-0.3 -0.880 2.8-172.9-128.1 97.1 -16.4 -33.9 -17.8 75 131 A P E -I 80 0B 80 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.710 5.4-172.6 -88.9 144.9 -17.0 -37.5 -18.9 76 132 A Y - 0 0 86 3,-2.9 3,-0.1 -2,-0.3 -2,-0.0 -0.773 47.0 -85.7-118.9 172.4 -16.6 -40.3 -16.3 77 133 A T S S+ 0 0 155 -2,-0.3 2,-0.4 1,-0.2 3,-0.0 0.888 124.0 18.3 -46.3 -56.1 -16.6 -44.1 -16.8 78 134 A Q S S- 0 0 126 34,-0.1 -1,-0.2 -3,-0.0 33,-0.1 -0.987 128.2 -5.2-111.5 136.9 -20.4 -44.0 -16.6 79 135 A G - 0 0 14 -2,-0.4 -3,-2.9 -4,-0.1 2,-0.3 0.086 61.0-140.1 77.0 174.2 -22.1 -40.7 -17.0 80 136 A K E -IJ 75 111B 35 31,-2.3 31,-2.8 -5,-0.2 2,-0.3 -0.981 3.8-149.4-164.5 154.9 -21.0 -37.1 -17.5 81 137 A W E -IJ 74 110B 1 -7,-1.9 -7,-3.2 -2,-0.3 2,-0.3 -0.973 7.2-165.2-137.2 163.7 -21.7 -33.6 -16.7 82 138 A E E +IJ 73 109B 65 27,-2.2 26,-2.4 -2,-0.3 27,-1.4 -0.990 21.2 154.8-139.8 137.3 -21.2 -30.3 -18.6 83 139 A G E -IJ 72 107B 5 -11,-2.8 -11,-1.5 -2,-0.3 2,-0.4 -0.905 40.3-101.3-155.3-173.7 -21.2 -26.8 -17.1 84 140 A E E -IJ 71 106B 79 22,-1.8 22,-3.0 -2,-0.3 -13,-0.2 -0.946 37.6-127.4-118.6 135.9 -20.2 -23.2 -17.3 85 141 A L E + J 0 105B 2 -15,-2.9 -17,-2.3 -2,-0.4 -15,-0.5 -0.596 41.5 138.2 -88.1 146.8 -17.4 -21.9 -15.0 86 142 A G E -IJ 67 104B 0 18,-1.5 18,-2.4 -19,-0.3 2,-0.3 -0.900 40.9-118.8-160.7-177.2 -17.7 -18.9 -12.7 87 143 A T E +IJ 66 103B 20 -21,-2.2 -21,-2.7 -2,-0.3 2,-0.3 -0.975 32.5 161.7-133.5 152.4 -16.8 -17.8 -9.2 88 144 A D E - 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