==== 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 4J0V . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 379 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16395.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 30.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 11.6 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 1.1 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 . 0 5 4 2 2 5 0 1 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 1 1 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 0 254 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 132.1 -7.1 -26.8 17.6 2 58 A G B +a 175 0A 16 172,-0.5 174,-1.8 2,-0.0 175,-0.4 0.306 360.0 66.5 87.6 -9.2 -8.5 -30.2 18.8 3 59 A S + 0 0 90 172,-0.2 172,-0.1 173,-0.1 2,-0.1 -0.893 41.1 156.6-156.1 108.3 -12.2 -29.0 19.5 4 60 A F >> + 0 0 29 -2,-0.3 3,-2.0 1,-0.1 4,-0.8 -0.483 7.2 168.2-140.5 60.9 -14.7 -27.9 16.8 5 61 A V G >4 S+ 0 0 114 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.769 73.7 60.1 -51.7 -34.2 -18.1 -28.5 18.3 6 62 A E G 34 S+ 0 0 103 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.718 108.1 45.8 -71.4 -18.4 -20.0 -26.5 15.7 7 63 A M G X4 S+ 0 0 3 -3,-2.0 3,-1.3 161,-0.1 162,-0.6 0.588 84.4 107.7-100.3 -15.5 -18.7 -28.8 13.0 8 64 A V T << S+ 0 0 51 -4,-0.8 160,-0.1 -3,-0.5 -3,-0.0 -0.434 90.1 12.9 -63.7 141.6 -19.4 -32.1 14.7 9 65 A D T 3 S+ 0 0 121 149,-0.1 -1,-0.3 -2,-0.1 159,-0.2 0.742 84.9 133.5 66.3 25.2 -22.3 -34.0 13.1 10 66 A N < + 0 0 15 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.449 50.7 79.7 -88.6 5.1 -22.3 -31.6 10.1 11 67 A L E +BC 21 167B 0 156,-2.3 156,-1.1 10,-0.1 2,-0.3 -0.854 53.9 176.0-106.3 147.9 -22.6 -34.5 7.5 12 68 A R E +BC 20 166B 126 8,-2.2 8,-3.2 -2,-0.4 2,-0.3 -0.909 8.2 147.1-135.8 172.5 -25.7 -36.5 6.5 13 69 A G E -BC 19 165B 2 152,-1.4 152,-2.0 -2,-0.3 2,-0.3 -0.958 38.3-115.4-179.6 172.9 -26.5 -39.2 3.9 14 70 A K E >> -B 18 0B 88 4,-0.6 3,-3.0 -2,-0.3 4,-0.5 -0.945 52.6 -86.1-122.0 144.2 -28.6 -42.3 3.1 15 71 A S T 34 S+ 0 0 45 -2,-0.3 290,-0.1 1,-0.3 146,-0.0 -0.253 117.7 17.1 -46.4 134.1 -26.9 -45.7 2.6 16 72 A G T 34 S+ 0 0 56 1,-0.1 -1,-0.3 288,-0.0 211,-0.1 0.261 114.7 77.7 85.6 -12.5 -25.7 -46.1 -0.9 17 73 A Q T <4 S- 0 0 37 -3,-3.0 -2,-0.2 1,-0.2 98,-0.1 0.412 89.6-124.6-115.6 -0.9 -25.9 -42.3 -1.6 18 74 A G E < -B 14 0B 19 -4,-0.5 -4,-0.6 17,-0.1 2,-0.4 -0.151 30.9 -64.6 92.6 179.5 -22.9 -40.8 0.1 19 75 A Y E -B 13 0B 8 205,-0.3 17,-3.2 17,-0.3 2,-0.3 -0.919 48.0-170.8-116.7 129.5 -22.2 -38.1 2.7 20 76 A Y E -BD 12 35B 12 -8,-3.2 -8,-2.2 -2,-0.4 2,-0.3 -0.870 11.8-150.7-126.6 157.1 -23.1 -34.4 2.0 21 77 A V E -BD 11 34B 2 13,-2.9 13,-3.1 -2,-0.3 2,-0.4 -0.890 27.0-111.9-119.5 148.1 -22.5 -31.1 3.8 22 78 A E E + D 0 33B 61 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.729 42.8 172.1 -80.4 136.1 -24.6 -28.0 3.7 23 79 A M E - D 0 32B 0 9,-3.0 9,-2.6 -2,-0.4 2,-0.4 -0.892 23.4-140.9-136.7 161.3 -23.1 -25.1 1.8 24 80 A T E -ED 91 31B 19 67,-2.6 67,-1.9 -2,-0.3 2,-0.3 -0.982 15.9-171.6-125.9 144.3 -24.2 -21.7 0.7 25 81 A V E > +ED 90 30B 1 5,-1.9 5,-2.5 -2,-0.4 65,-0.2 -0.984 44.9 2.5-130.6 141.6 -23.3 -20.0 -2.6 26 82 A G T 5S- 0 0 5 63,-2.5 4,-0.1 -2,-0.3 36,-0.1 0.011 89.4 -45.3 85.3 176.6 -23.9 -16.5 -3.9 27 83 A S T 5S+ 0 0 31 2,-0.1 36,-3.2 1,-0.1 37,-0.3 -0.992 131.1 31.5-131.1 123.0 -25.4 -13.3 -2.4 28 84 A P T 5S- 0 0 96 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.621 119.8-104.8 -70.0 163.3 -27.9 -13.6 -1.0 29 85 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.370 28.2-154.5 -70.3 135.9 -26.8 -17.1 0.1 30 86 A Q E < -D 25 0B 26 -5,-2.5 -5,-1.9 -4,-0.1 2,-0.4 -0.937 16.9-135.2-102.9 125.8 -28.4 -20.1 -1.6 31 87 A T E +D 24 0B 66 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.677 31.4 169.3 -83.6 128.0 -28.3 -23.3 0.5 32 88 A L E -D 23 0B 2 -9,-2.6 -9,-3.0 -2,-0.4 2,-0.5 -0.983 33.6-128.0-133.1 148.9 -27.3 -26.5 -1.3 33 89 A N E -D 22 0B 9 -2,-0.3 88,-3.0 -11,-0.2 89,-0.6 -0.867 32.0-164.4 -93.3 133.4 -26.4 -30.0 -0.0 34 90 A I E -Df 21 122B 1 -13,-3.1 -13,-2.9 -2,-0.5 89,-0.3 -0.974 19.9-122.1-132.6 125.6 -23.1 -31.0 -1.5 35 91 A L E -Df 20 123B 13 87,-3.1 89,-2.6 -2,-0.4 2,-0.6 -0.402 28.0-128.2 -63.9 131.5 -21.5 -34.5 -1.7 36 92 A V E + f 0 124B 2 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.752 34.0 179.3 -87.1 121.2 -18.1 -34.6 0.1 37 93 A D E > + f 0 125B 17 87,-2.4 89,-2.8 -2,-0.6 3,-1.0 -0.867 27.2 175.7-133.9 102.8 -15.6 -36.1 -2.4 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.505 81.2 69.8 -79.7 -0.5 -11.9 -36.7 -1.6 39 95 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.277 101.4 37.4-101.3 16.8 -11.6 -38.4 -5.0 40 96 A S < - 0 0 17 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.932 62.6-142.7-154.4 178.1 -12.1 -35.3 -7.3 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.316 62.3 95.6-135.0 10.4 -11.2 -31.6 -7.4 42 98 A N - 0 0 11 89,-0.1 83,-1.6 98,-0.1 2,-0.8 -0.848 60.3-142.0-106.6 138.8 -14.1 -29.6 -8.8 43 99 A F E +G 124 0B 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.923 38.7 170.3 -88.4 108.3 -16.7 -27.8 -6.9 44 100 A A E -Gh 123 105B 2 79,-1.9 79,-3.1 -2,-0.8 2,-0.4 -0.988 10.5-177.9-133.9 126.2 -19.7 -28.5 -9.3 45 101 A V E -Gh 122 106B 0 60,-2.5 62,-3.3 -2,-0.4 77,-0.3 -0.986 36.9-101.1-129.6 141.2 -23.4 -27.9 -8.6 46 102 A G E + h 0 107B 1 75,-3.3 11,-3.0 -2,-0.4 62,-0.1 -0.361 37.3 177.2 -54.3 136.8 -26.6 -28.5 -10.4 47 103 A A + 0 0 14 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.072 58.3 55.8-135.4 16.8 -27.6 -25.1 -12.0 48 104 A A S S- 0 0 32 59,-0.2 2,-2.4 7,-0.1 9,-0.1 -0.969 97.0 -89.7-150.2 159.0 -30.7 -26.2 -13.9 49 105 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.296 50.0 171.3 -78.7 63.4 -34.0 -27.9 -13.0 50 106 A H > - 0 0 55 -2,-2.4 3,-2.0 1,-0.1 -2,-0.0 -0.510 42.2-121.7 -60.4 137.0 -33.0 -31.6 -13.5 51 107 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.681 107.9 59.4 -61.1 -24.1 -36.0 -33.5 -12.2 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.537 88.6 97.2 -79.9 -8.0 -33.9 -35.4 -9.6 53 109 A L < - 0 0 23 -3,-2.0 68,-0.1 1,-0.1 3,-0.1 -0.688 53.4-165.3 -96.0 130.4 -32.7 -32.2 -7.8 54 110 A H S S- 0 0 109 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.821 82.1 -2.7 -68.4 -32.6 -34.3 -30.7 -4.8 55 111 A R - 0 0 76 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.923 67.1-165.3-153.8 158.4 -32.6 -27.3 -5.2 56 112 A Y - 0 0 68 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.981 34.5 -90.0-154.2 161.4 -30.1 -25.9 -7.8 57 113 A Y - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 3,-0.1 -0.559 32.6-161.7 -75.1 128.2 -27.8 -22.9 -8.0 58 114 A Q > - 0 0 59 -2,-0.3 3,-1.9 1,-0.2 4,-0.4 -0.862 4.7-172.0-114.6 89.6 -29.6 -19.9 -9.7 59 115 A R G > S+ 0 0 47 -2,-0.8 3,-1.8 1,-0.3 6,-0.3 0.826 79.5 67.6 -53.3 -33.0 -26.8 -17.7 -10.8 60 116 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.696 97.3 54.7 -61.9 -24.1 -29.3 -14.9 -11.8 61 117 A L G < S+ 0 0 96 -3,-1.9 2,-0.6 -33,-0.0 -1,-0.3 0.527 91.4 88.8 -82.2 -10.7 -30.2 -14.4 -8.1 62 118 A S X - 0 0 13 -3,-1.8 3,-0.7 -4,-0.4 -36,-0.1 -0.830 54.0-167.9 -99.8 119.9 -26.6 -13.9 -7.0 63 119 A S T 3 S+ 0 0 106 -36,-3.2 -1,-0.1 -2,-0.6 -3,-0.0 0.657 90.1 50.5 -72.5 -13.1 -25.1 -10.3 -7.0 64 120 A T T 3 S+ 0 0 33 -37,-0.3 2,-0.2 -36,-0.1 -1,-0.2 0.311 78.9 122.1-111.6 6.9 -21.5 -11.6 -6.5 65 121 A Y < - 0 0 44 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.548 41.9-166.6 -67.9 129.6 -21.5 -14.2 -9.3 66 122 A R E -I 87 0B 150 21,-2.4 21,-2.1 -2,-0.2 2,-0.2 -0.982 14.4-135.4-125.2 124.8 -18.7 -13.7 -12.0 67 123 A D E -I 86 0B 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.452 9.9-164.0 -76.5 136.8 -18.7 -15.5 -15.2 68 124 A L E - 0 0 78 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.454 32.2-133.1 -96.8 -5.2 -15.4 -17.0 -16.4 69 125 A R E + 0 0 211 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.840 67.5 114.0 56.5 45.4 -16.8 -17.4 -20.0 70 126 A K E -I 85 0B 102 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.987 54.5-146.8-147.3 128.4 -15.5 -21.0 -20.3 71 127 A G E -I 84 0B 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.394 8.9-156.5 -82.5 168.0 -17.4 -24.3 -20.5 72 128 A V E -I 83 0B 9 11,-1.7 11,-2.8 -2,-0.1 2,-0.5 -0.960 3.5-163.3-147.2 130.3 -16.2 -27.6 -19.0 73 129 A Y E -I 82 0B 132 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 12.5-173.7-116.5 121.2 -17.2 -31.1 -20.3 74 130 A V E -I 81 0B 0 7,-3.4 7,-2.5 -2,-0.5 2,-0.4 -0.875 4.3-177.1-129.1 95.2 -16.5 -33.9 -17.7 75 131 A P E -I 80 0B 63 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.769 5.1-171.8 -90.6 140.9 -17.0 -37.5 -18.6 76 132 A Y - 0 0 74 3,-3.0 3,-0.2 -2,-0.4 -2,-0.0 -0.724 45.6 -92.5-112.0 174.9 -16.4 -40.2 -16.0 77 133 A T S S+ 0 0 142 -2,-0.2 2,-0.5 1,-0.2 -1,-0.1 0.917 124.3 27.2 -49.3 -54.3 -16.4 -44.0 -16.4 78 134 A Q S S- 0 0 156 34,-0.1 -1,-0.2 -3,-0.0 33,-0.0 -0.984 128.8 -14.5-106.4 121.4 -20.1 -43.9 -15.5 79 135 A G - 0 0 16 -2,-0.5 -3,-3.0 -3,-0.2 2,-0.3 0.062 61.1-138.1 82.9 169.0 -21.9 -40.6 -16.4 80 136 A K E -IJ 75 111B 42 31,-2.1 31,-2.6 -5,-0.2 2,-0.3 -0.988 4.8-153.7-157.6 156.7 -20.9 -37.1 -17.3 81 137 A W E -IJ 74 110B 1 -7,-2.5 -7,-3.4 -2,-0.3 2,-0.3 -0.972 3.2-160.3-134.3 163.9 -21.7 -33.6 -16.6 82 138 A E E +IJ 73 109B 77 27,-2.8 26,-2.1 -2,-0.3 27,-1.6 -0.979 24.3 151.5-133.9 144.2 -21.2 -30.4 -18.6 83 139 A G E -IJ 72 107B 2 -11,-2.8 -11,-1.7 -2,-0.3 2,-0.4 -0.933 40.8 -99.5-161.5-172.7 -21.2 -26.9 -17.2 84 140 A E E -IJ 71 106B 79 22,-2.0 22,-3.1 -2,-0.3 2,-0.3 -0.958 35.9-131.1-125.3 133.0 -20.2 -23.2 -17.2 85 141 A L E +IJ 70 105B 0 -15,-3.0 -17,-2.3 -2,-0.4 -15,-0.5 -0.619 41.0 133.7 -91.9 147.1 -17.4 -21.9 -15.0 86 142 A G E -IJ 67 104B 0 18,-1.7 18,-2.4 -19,-0.3 2,-0.3 -0.884 43.1-113.8-161.7-174.2 -17.6 -18.8 -12.8 87 143 A T E +IJ 66 103B 21 -21,-2.1 -21,-2.4 -2,-0.3 2,-0.3 -0.945 33.5 161.2-129.1 159.3 -16.7 -17.8 -9.2 88 144 A D E - 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