==== 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 4J0Y . 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) . 16468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 29.8 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 . 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 . 49 12.9 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 . 28 7.4 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 . 0 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 3 3 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 0 260 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 136.3 -7.2 -26.8 17.7 2 58 A G + 0 0 17 172,-0.5 174,-1.9 2,-0.0 175,-0.4 0.310 360.0 67.2 80.0 -5.1 -8.7 -30.3 18.7 3 59 A S + 0 0 89 172,-0.2 172,-0.1 173,-0.1 3,-0.1 -0.903 41.3 158.2-154.4 111.3 -12.3 -29.2 19.5 4 60 A F >> + 0 0 30 -2,-0.3 3,-2.4 1,-0.1 4,-0.9 -0.515 7.3 168.4-137.9 64.3 -14.8 -28.0 16.8 5 61 A V G >4 S+ 0 0 114 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.795 73.4 60.4 -59.6 -31.3 -18.2 -28.6 18.4 6 62 A E G 34 S+ 0 0 104 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.675 107.7 46.0 -67.5 -19.8 -20.0 -26.5 15.7 7 63 A M G X4 S+ 0 0 3 -3,-2.4 3,-1.5 161,-0.0 162,-0.6 0.562 84.2 109.7-101.4 -11.4 -18.8 -28.9 12.9 8 64 A V T << S+ 0 0 53 -4,-0.9 160,-0.1 -3,-0.6 162,-0.0 -0.423 89.6 10.9 -68.1 142.1 -19.5 -32.2 14.6 9 65 A D T 3 S+ 0 0 118 -2,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.774 83.6 135.3 63.1 31.1 -22.3 -34.1 13.0 10 66 A N < + 0 0 14 -3,-1.5 12,-0.6 84,-0.1 2,-0.3 0.473 52.1 80.6 -89.4 4.9 -22.3 -31.6 10.0 11 67 A L E +AB 21 167A 0 156,-2.4 156,-1.1 10,-0.1 2,-0.3 -0.821 53.1 173.6-105.3 145.2 -22.6 -34.6 7.4 12 68 A R E +AB 20 166A 126 8,-2.0 8,-3.2 -2,-0.3 2,-0.3 -0.903 7.9 146.6-137.6 171.6 -25.7 -36.5 6.5 13 69 A G E -AB 19 165A 2 152,-1.3 152,-1.9 -2,-0.3 2,-0.4 -0.973 38.2-114.8 179.7 175.6 -26.5 -39.2 3.9 14 70 A K E >> -A 18 0A 90 4,-0.6 3,-2.8 -2,-0.3 4,-0.5 -0.971 52.9 -83.1-127.7 148.8 -28.6 -42.3 3.0 15 71 A S T 34 S+ 0 0 48 -2,-0.4 290,-0.1 1,-0.3 146,-0.0 -0.247 116.6 13.8 -51.1 136.0 -27.0 -45.7 2.5 16 72 A G T 34 S+ 0 0 56 1,-0.1 -1,-0.3 288,-0.0 211,-0.1 0.310 113.9 78.5 81.0 -8.5 -25.7 -46.0 -1.0 17 73 A Q T <4 S- 0 0 39 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.416 90.4-125.2-119.8 1.3 -25.9 -42.3 -1.8 18 74 A G E < -A 14 0A 20 -4,-0.5 -4,-0.6 17,-0.1 2,-0.5 -0.193 31.2 -60.9 90.2-179.5 -22.8 -40.9 -0.0 19 75 A Y E -A 13 0A 7 205,-0.3 17,-3.2 17,-0.3 2,-0.3 -0.939 48.1-172.2-112.6 132.7 -22.2 -38.1 2.5 20 76 A Y E -AC 12 35A 12 -8,-3.2 -8,-2.0 -2,-0.5 2,-0.3 -0.859 11.9-152.5-126.2 160.4 -23.1 -34.5 2.0 21 77 A V E -AC 11 34A 2 13,-2.5 13,-2.5 -2,-0.3 2,-0.4 -0.927 28.0-111.4-123.4 146.8 -22.5 -31.2 3.8 22 78 A E E + C 0 33A 60 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.624 42.9 170.8 -76.3 137.1 -24.7 -28.0 3.6 23 79 A M E - C 0 32A 0 9,-3.1 9,-2.8 -2,-0.4 2,-0.4 -0.920 23.7-139.5-133.8 167.4 -23.1 -25.1 1.9 24 80 A T E -DC 91 31A 18 67,-3.0 67,-2.0 -2,-0.3 2,-0.4 -0.974 15.5-171.2-128.8 146.2 -24.2 -21.7 0.7 25 81 A V E > +DC 90 30A 0 5,-1.9 5,-2.7 -2,-0.4 65,-0.2 -0.993 45.5 7.2-132.0 139.3 -23.3 -20.1 -2.6 26 82 A G T 5S- 0 0 6 63,-2.4 36,-0.1 -2,-0.4 4,-0.1 -0.093 88.8 -49.8 90.4 179.5 -24.0 -16.5 -3.8 27 83 A S T 5S+ 0 0 28 2,-0.2 36,-3.0 1,-0.1 37,-0.3 -0.981 130.8 33.0-138.8 116.0 -25.4 -13.3 -2.3 28 84 A P T 5S- 0 0 96 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.611 120.8-105.5 -67.0 158.6 -28.0 -13.6 -0.9 29 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.362 28.7-154.1 -65.8 134.1 -26.9 -17.1 0.1 30 86 A Q E < -C 25 0A 26 -5,-2.7 -5,-1.9 -2,-0.1 2,-0.4 -0.925 17.2-135.4-102.2 126.2 -28.5 -20.1 -1.6 31 87 A T E +C 24 0A 68 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.653 30.7 170.0 -84.8 129.8 -28.4 -23.2 0.5 32 88 A L E -C 23 0A 2 -9,-2.8 -9,-3.1 -2,-0.4 2,-0.5 -0.985 33.9-127.0-133.7 147.2 -27.3 -26.5 -1.3 33 89 A N E -C 22 0A 8 -2,-0.3 88,-2.9 -11,-0.2 89,-0.6 -0.840 33.2-163.6 -91.9 131.1 -26.4 -30.0 -0.0 34 90 A I E -Ce 21 122A 0 -13,-2.5 -13,-2.5 -2,-0.5 89,-0.3 -0.972 19.3-122.3-127.6 122.5 -23.0 -31.0 -1.5 35 91 A L E -Ce 20 123A 16 87,-3.1 89,-3.2 -2,-0.5 2,-0.7 -0.373 26.4-128.8 -63.4 132.0 -21.5 -34.4 -1.7 36 92 A V E + e 0 124A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.729 34.7 177.1 -85.0 119.0 -18.1 -34.6 0.1 37 93 A D E > + e 0 125A 14 87,-2.3 89,-2.5 -2,-0.7 3,-1.1 -0.834 26.4 175.8-134.2 102.9 -15.6 -36.1 -2.4 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.556 80.3 70.0 -77.2 -0.4 -11.9 -36.6 -1.7 39 95 A G T 3 S+ 0 0 14 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.203 101.7 39.7-101.1 11.8 -11.5 -38.4 -5.1 40 96 A S < - 0 0 9 -3,-1.1 87,-3.2 84,-0.2 92,-0.1 -0.936 62.4-144.3-152.3 175.5 -12.0 -35.3 -7.3 41 97 A S + 0 0 2 90,-0.4 2,-0.3 -2,-0.3 100,-0.2 0.338 62.6 93.3-135.6 13.0 -11.1 -31.6 -7.4 42 98 A N - 0 0 6 89,-0.1 83,-1.4 98,-0.1 2,-0.7 -0.843 59.8-142.6-108.1 143.2 -14.0 -29.5 -8.9 43 99 A F E +F 124 0A 7 -2,-0.3 62,-2.6 81,-0.2 2,-0.4 -0.940 37.8 168.7 -96.3 109.6 -16.8 -27.8 -7.0 44 100 A A E -Fg 123 105A 0 79,-2.2 79,-2.9 -2,-0.7 2,-0.4 -0.998 11.8-174.8-133.6 131.1 -19.7 -28.4 -9.4 45 101 A V E -Fg 122 106A 0 60,-2.8 62,-3.3 -2,-0.4 77,-0.3 -0.964 34.8-101.3-130.7 145.4 -23.4 -27.8 -8.6 46 102 A G E + g 0 107A 1 75,-3.5 11,-3.1 -2,-0.4 62,-0.1 -0.341 38.8 174.2 -59.2 141.0 -26.6 -28.5 -10.4 47 103 A A + 0 0 15 60,-1.9 12,-0.2 9,-0.3 -1,-0.1 0.143 56.4 59.0-139.6 19.6 -27.7 -25.1 -11.9 48 104 A A S S- 0 0 34 59,-0.2 2,-2.8 7,-0.1 9,-0.1 -0.968 98.3 -91.0-150.6 154.6 -30.8 -26.1 -14.0 49 105 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.303 50.7 173.5 -74.8 67.0 -34.1 -27.8 -13.0 50 106 A H > - 0 0 52 -2,-2.8 3,-1.8 1,-0.1 -2,-0.0 -0.580 40.8-121.0 -66.0 138.9 -33.0 -31.5 -13.5 51 107 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.619 109.6 57.8 -59.4 -23.3 -36.0 -33.7 -12.2 52 108 A F T 3 S+ 0 0 71 64,-0.1 2,-0.5 65,-0.0 65,-0.4 0.483 89.4 96.0 -83.3 -8.3 -33.8 -35.5 -9.6 53 109 A L < - 0 0 24 -3,-1.8 68,-0.1 1,-0.1 3,-0.1 -0.763 55.3-162.8 -97.7 132.2 -32.7 -32.2 -7.8 54 110 A H S S- 0 0 109 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.777 82.1 -11.3 -71.2 -33.1 -34.4 -30.8 -4.8 55 111 A R - 0 0 82 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.952 65.6-158.8-159.4 166.8 -32.8 -27.4 -5.5 56 112 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.981 35.2 -85.3-155.0 164.4 -30.1 -25.9 -7.8 57 113 A Y - 0 0 0 -11,-3.1 2,-0.9 -2,-0.3 3,-0.1 -0.558 34.1-161.8 -78.4 125.7 -27.9 -22.8 -8.0 58 114 A Q > - 0 0 63 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.872 5.0-172.1-110.5 88.3 -29.8 -19.9 -9.7 59 115 A R G > S+ 0 0 47 -2,-0.9 3,-1.6 1,-0.3 6,-0.3 0.823 79.2 66.5 -53.3 -33.9 -26.9 -17.6 -10.8 60 116 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.731 96.9 56.0 -62.3 -22.6 -29.3 -14.8 -11.8 61 117 A L G < S+ 0 0 97 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.554 91.2 89.6 -85.4 -4.6 -30.3 -14.4 -8.1 62 118 A S X - 0 0 13 -3,-1.6 3,-0.7 -4,-0.3 -36,-0.1 -0.829 54.5-168.3-102.5 121.0 -26.7 -13.8 -7.0 63 119 A S T 3 S+ 0 0 104 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.621 90.8 50.4 -73.5 -10.9 -25.2 -10.3 -7.0 64 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.361 78.0 121.9-112.5 0.3 -21.6 -11.6 -6.5 65 121 A Y < - 0 0 45 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.504 41.3-168.2 -65.1 134.5 -21.6 -14.2 -9.3 66 122 A R E -H 87 0A 151 21,-2.2 21,-2.4 -2,-0.2 2,-0.2 -0.989 14.8-138.0-129.7 118.7 -18.8 -13.6 -11.9 67 123 A D E -H 86 0A 73 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.525 7.8-161.4 -77.2 135.8 -18.8 -15.5 -15.2 68 124 A L E - 0 0 75 17,-2.4 18,-0.2 -2,-0.2 -1,-0.1 0.401 33.0-130.9 -95.2 -0.7 -15.4 -16.9 -16.4 69 125 A R E + 0 0 212 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.888 69.2 113.7 53.7 43.3 -16.8 -17.3 -19.9 70 126 A K E - 0 0 103 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.989 53.5-148.8-146.7 135.0 -15.5 -20.8 -20.2 71 127 A G E -H 84 0A 50 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.464 7.1-155.9 -94.7 168.8 -17.3 -24.1 -20.4 72 128 A V E -H 83 0A 9 11,-1.8 11,-2.7 -2,-0.1 2,-0.5 -0.965 4.4-163.5-147.5 130.6 -16.1 -27.5 -19.1 73 129 A Y E -H 82 0A 138 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 14.4-174.6-114.8 123.7 -17.2 -31.1 -20.3 74 130 A V E -H 81 0A 0 7,-3.2 7,-1.9 -2,-0.5 2,-0.3 -0.838 3.3-173.8-133.0 96.7 -16.3 -33.8 -17.8 75 131 A P E -H 80 0A 77 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.672 1.3-173.0 -89.2 140.1 -16.9 -37.4 -18.6 76 132 A Y - 0 0 84 3,-2.5 -2,-0.0 -2,-0.3 0, 0.0 -0.660 46.1 -91.2-111.1 176.9 -16.4 -40.2 -16.1 77 133 A T S S+ 0 0 155 -2,-0.2 -1,-0.0 1,-0.1 3,-0.0 0.922 124.3 7.1 -54.5 -48.4 -16.5 -44.0 -16.7 78 134 A Q S S+ 0 0 153 34,-0.1 -1,-0.1 -3,-0.0 35,-0.1 0.842 129.4 45.5 -96.5 -59.9 -20.2 -44.0 -15.9 79 135 A G - 0 0 9 33,-0.1 -3,-2.5 -4,-0.1 2,-0.3 -0.017 53.7-169.9 -79.8 177.7 -21.3 -40.3 -15.5 80 136 A K E -HI 75 111A 29 31,-1.5 31,-2.3 -5,-0.2 2,-0.3 -0.869 3.4-179.1-153.4 150.0 -20.8 -37.0 -17.4 81 137 A W E -HI 74 110A 1 -7,-1.9 -7,-3.2 -2,-0.3 2,-0.3 -0.969 6.2-166.1-139.0 160.7 -21.6 -33.5 -16.5 82 138 A E E +HI 73 109A 64 27,-2.1 26,-1.9 -2,-0.3 27,-1.4 -0.970 22.1 153.7-138.8 142.5 -21.0 -30.3 -18.5 83 139 A G E -HI 72 107A 2 -11,-2.7 -11,-1.8 -2,-0.3 2,-0.4 -0.937 41.7 -97.1-159.4-174.1 -21.2 -26.8 -17.1 84 140 A E E -HI 71 106A 79 22,-2.0 22,-2.9 -2,-0.3 2,-0.3 -0.946 37.8-129.7-121.2 134.3 -20.2 -23.1 -17.2 85 141 A L E + I 0 105A 1 -15,-2.9 -17,-2.4 -2,-0.4 -15,-0.5 -0.579 41.2 137.8 -88.9 142.9 -17.4 -21.9 -15.0 86 142 A G E -HI 67 104A 0 18,-2.1 18,-2.8 -2,-0.3 2,-0.3 -0.930 41.2-117.2-157.5-175.7 -17.7 -18.8 -12.7 87 143 A T E +HI 66 103A 20 -21,-2.4 -21,-2.2 -2,-0.3 2,-0.3 -0.942 33.8 157.9-127.1 157.7 -16.8 -17.7 -9.2 88 144 A D E - 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