==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-JAN-05 1YM2 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.HANESSIAN,H.YUN,Y.HOU,G.YANG,M.BAYRAKDARIAN,E.THERRIEN, . 1138 12 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46179.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 772 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 329 28.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 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 . 3 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 . 136 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 11 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 8 9 9 8 9 13 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 2 1 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 -2 A S > 0 0 113 0, 0.0 3,-0.9 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 17.6 55.8 -0.3 31.3 2 -1 A F G >> + 0 0 69 1,-0.2 3,-2.3 2,-0.2 4,-0.9 0.696 360.0 80.8 -74.0 -17.4 52.1 -0.6 30.7 3 0 A V G >4 S+ 0 0 111 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.855 82.9 64.1 -56.7 -33.2 51.4 1.0 34.1 4 1 A E G <4 S+ 0 0 123 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.671 104.8 46.1 -65.0 -15.4 52.0 4.4 32.4 5 2 A M G X4 S+ 0 0 7 -3,-2.3 3,-1.7 -4,-0.1 161,-0.7 0.589 82.7 113.3-103.4 -12.5 49.0 3.8 30.2 6 3 A V T << S+ 0 0 37 -4,-0.9 159,-0.1 -3,-0.8 -3,-0.0 -0.363 88.9 9.8 -61.9 135.8 46.6 2.6 32.9 7 4 A D T 3 S+ 0 0 115 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.729 85.4 134.9 66.7 24.7 43.7 5.1 33.3 8 5 A N < + 0 0 14 -3,-1.7 12,-0.6 84,-0.1 2,-0.3 0.366 51.8 79.8 -85.7 7.9 44.8 7.0 30.3 9 6 A L E -AB 19 164A 3 155,-2.1 155,-1.2 10,-0.1 2,-0.3 -0.880 54.6-178.5-117.3 148.8 41.2 7.3 29.0 10 7 A R E +A 18 0A 143 8,-1.8 8,-2.5 -2,-0.3 2,-0.2 -0.863 37.3 60.8-134.9 168.1 38.3 9.6 30.0 11 8 A G E -A 17 0A 32 -2,-0.3 152,-0.3 6,-0.2 2,-0.3 -0.531 66.6 -95.5 107.7-176.4 34.7 9.9 29.0 12 9 A K E > -A 16 0A 106 4,-1.0 4,-1.0 -2,-0.2 3,-0.4 -0.824 34.0 -96.0-136.5 174.3 31.6 7.7 29.1 13 10 A S T 4 S+ 0 0 10 -2,-0.3 3,-0.2 1,-0.2 314,-0.2 0.859 117.8 57.5 -61.7 -37.9 29.7 5.3 26.9 14 11 A G T 4 S+ 0 0 13 1,-0.2 -1,-0.2 2,-0.1 210,-0.2 0.837 123.1 20.9 -64.4 -35.4 27.2 8.0 25.9 15 12 A Q T 4 S- 0 0 53 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.248 114.9-108.3-118.9 11.1 29.8 10.4 24.5 16 13 A G E < -A 12 0A 3 -4,-1.0 -4,-1.0 -3,-0.2 2,-0.4 -0.006 29.1 -84.7 86.7 166.4 32.7 8.1 23.8 17 14 A Y E -A 11 0A 2 17,-0.4 17,-2.8 204,-0.3 2,-0.3 -0.916 42.7-165.3-113.1 140.4 36.1 7.5 25.4 18 15 A Y E -AC 10 33A 11 -8,-2.5 -8,-1.8 -2,-0.4 2,-0.3 -0.931 12.7-153.3-131.8 153.4 39.1 9.6 24.6 19 16 A V E -AC 9 32A 0 13,-2.9 13,-3.2 -2,-0.3 2,-0.3 -0.904 30.4-109.9-119.8 147.6 42.9 9.6 25.0 20 17 A E E + C 0 31A 64 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.581 43.9 169.5 -78.9 138.3 45.2 12.6 25.1 21 18 A M E - C 0 30A 1 9,-2.8 9,-2.9 -2,-0.3 2,-0.4 -0.944 24.0-138.4-143.0 163.3 47.4 13.0 22.1 22 19 A T E -DC 89 29A 14 67,-2.2 67,-2.0 -2,-0.3 2,-0.4 -0.973 15.2-172.3-127.9 143.3 49.8 15.6 20.6 23 20 A V E > +DC 88 28A 1 5,-2.2 5,-2.4 -2,-0.4 65,-0.2 -0.985 45.5 9.5-134.5 144.3 50.2 16.7 17.1 24 21 A G T 5S- 0 0 3 63,-1.6 4,-0.1 -2,-0.4 36,-0.1 -0.021 88.0 -52.4 82.7 172.9 52.7 19.0 15.4 25 22 A S T 5S+ 0 0 28 1,-0.2 36,-2.8 2,-0.2 37,-0.3 -0.967 130.3 36.9-135.7 115.3 55.9 20.7 16.5 26 23 A P T 5S- 0 0 94 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.488 121.9-103.0 -64.9 150.8 55.7 22.3 19.0 27 24 A P T 5 - 0 0 93 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.181 32.4-154.3 -50.0 122.6 53.3 19.6 20.3 28 25 A Q E < -C 23 0A 29 -5,-2.4 -5,-2.2 -4,-0.1 2,-0.4 -0.915 14.4-136.3-104.7 120.6 49.7 20.6 20.2 29 26 A T E +C 22 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.612 32.3 161.3 -82.6 130.9 47.6 18.8 22.8 30 27 A L E -C 21 0A 4 -9,-2.9 -9,-2.8 -2,-0.4 2,-0.5 -0.994 38.6-121.4-146.3 147.8 44.2 17.4 21.8 31 28 A N E -C 20 0A 9 -2,-0.3 88,-2.6 -11,-0.2 89,-1.1 -0.821 32.2-160.7 -92.3 126.2 41.8 14.8 23.2 32 29 A I E -Ce 19 120A 1 -13,-3.2 -13,-2.9 -2,-0.5 89,-0.2 -0.931 14.1-128.2-115.8 125.1 41.1 12.0 20.7 33 30 A L E -Ce 18 121A 5 87,-2.5 89,-3.3 -2,-0.5 2,-0.7 -0.444 22.4-127.2 -69.8 136.6 38.1 9.6 20.7 34 31 A V E + e 0 122A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.4 -0.778 32.9 177.7 -87.7 114.7 39.0 5.9 20.5 35 32 A D E > + e 0 123A 9 87,-2.3 89,-2.4 -2,-0.7 3,-1.1 -0.877 21.3 176.7-125.1 100.2 37.0 4.4 17.6 36 33 A T T 3 S+ 0 0 1 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.480 79.8 71.3 -77.7 1.3 37.5 0.7 16.7 37 34 A G T 3 S+ 0 0 2 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.388 101.2 35.1 -97.1 2.7 34.8 1.2 14.1 38 35 A S < - 0 0 0 -3,-1.1 87,-3.5 84,-0.2 92,-0.1 -0.887 62.2-142.5-144.9 175.2 36.7 3.3 11.7 39 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.209 63.0 100.4-131.0 16.5 40.3 3.7 10.3 40 37 A N - 0 0 3 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.881 57.1-146.0-108.9 136.5 40.9 7.4 9.8 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.886 36.1 163.6 -95.9 119.6 42.9 9.7 12.2 42 39 A A E -Fg 121 103A 0 79,-2.4 79,-3.2 -2,-0.7 2,-0.3 -0.999 19.9-172.0-143.6 144.1 41.2 13.1 12.1 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-2.9 -2,-0.3 77,-0.3 -0.975 37.9 -97.6-134.9 146.7 41.2 16.3 14.2 44 41 A G E + g 0 105A 0 75,-3.1 11,-3.2 -2,-0.3 62,-0.1 -0.429 40.2 172.5 -60.2 128.1 39.2 19.5 14.1 45 42 A A + 0 0 6 60,-2.6 12,-0.2 9,-0.2 -1,-0.2 0.094 59.9 52.1-125.9 19.9 41.4 22.0 12.3 46 43 A A S S- 0 0 24 59,-0.3 9,-0.1 7,-0.1 7,-0.1 -0.984 97.2 -78.7-153.4 149.5 38.8 24.8 12.1 47 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.068 49.7 170.2 -49.6 146.3 36.5 26.6 14.6 48 45 A H > - 0 0 54 3,-0.4 3,-2.1 -4,-0.1 5,-0.0 -0.940 43.6-118.5-162.0 139.0 33.4 24.9 15.7 49 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.767 116.8 43.6 -48.7 -33.3 30.7 25.7 18.5 50 47 A F T 3 S+ 0 0 81 64,-0.1 2,-0.6 -3,-0.0 67,-0.3 0.457 96.6 90.7 -95.7 -2.5 31.5 22.4 20.2 51 48 A L < - 0 0 19 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.853 47.6-175.7-100.3 123.1 35.3 22.6 19.9 52 49 A H S S+ 0 0 159 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.639 79.7 2.1 -85.9 -17.3 37.2 24.3 22.7 53 50 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.970 69.6-165.5-161.0 161.7 40.4 24.0 20.8 54 51 A Y - 0 0 66 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.983 34.2 -80.5-154.1 163.1 41.6 22.7 17.4 55 52 A Y - 0 0 2 -11,-3.2 2,-0.7 -2,-0.3 3,-0.1 -0.486 35.2-161.2 -68.3 125.7 44.6 21.7 15.3 56 53 A Q >> - 0 0 66 -2,-0.3 3,-2.0 1,-0.2 4,-0.5 -0.823 9.3-174.8-113.9 90.3 46.4 24.7 13.8 57 54 A R G >4 S+ 0 0 48 -2,-0.7 3,-1.1 1,-0.3 6,-0.3 0.798 83.1 66.5 -50.9 -33.2 48.6 23.5 10.9 58 55 A Q G 34 S+ 0 0 130 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.793 99.7 49.6 -60.8 -30.6 50.0 27.0 10.7 59 56 A L G <4 S+ 0 0 100 -3,-2.0 2,-0.5 -33,-0.0 -1,-0.2 0.523 95.1 85.5 -88.3 -6.9 51.7 26.7 14.1 60 57 A S << - 0 0 11 -3,-1.1 3,-0.4 -4,-0.5 -36,-0.1 -0.859 53.4-169.9-101.7 125.0 53.3 23.3 13.3 61 58 A S S S+ 0 0 106 -36,-2.8 -1,-0.1 -2,-0.5 -4,-0.0 0.672 89.2 54.3 -82.9 -18.0 56.7 23.4 11.5 62 59 A T S S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.439 80.9 118.8 -94.7 -0.6 56.6 19.6 10.9 63 60 A Y - 0 0 49 -3,-0.4 2,-0.4 -6,-0.3 23,-0.2 -0.446 44.3-167.5 -68.7 135.1 53.2 19.7 9.2 64 61 A R E -H 85 0A 143 21,-2.8 21,-2.4 -2,-0.2 2,-0.4 -0.986 14.8-133.7-127.3 135.5 53.2 18.5 5.6 65 62 A D E -H 84 0A 80 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.719 9.9-166.5 -90.7 134.8 50.3 18.9 3.1 66 63 A L E - 0 0 66 17,-1.7 18,-0.2 -2,-0.4 -1,-0.1 0.441 33.7-132.7 -95.1 -3.0 49.3 15.9 1.0 67 64 A R E + 0 0 217 16,-0.5 490,-0.4 1,-0.2 2,-0.4 0.859 67.5 117.7 53.6 39.1 47.3 18.2 -1.3 68 65 A K E - 0 0 69 15,-0.5 15,-3.6 488,-0.1 -2,-0.2 -0.999 55.1-142.4-138.2 137.7 44.3 15.8 -1.1 69 66 A G E -H 82 0A 8 486,-0.5 2,-0.3 -2,-0.4 13,-0.2 -0.457 22.7-178.7 -91.1 169.6 40.8 16.3 0.3 70 67 A V E -H 81 0A 2 11,-2.1 11,-3.3 -2,-0.1 2,-0.3 -0.985 16.1-170.2-166.4 154.3 38.8 13.7 2.2 71 68 A Y E -H 80 0A 25 -2,-0.3 9,-0.2 9,-0.3 314,-0.0 -0.987 6.6-160.6-147.7 149.6 35.5 13.0 3.9 72 69 A V E -H 79 0A 0 7,-2.3 7,-1.4 -2,-0.3 2,-0.3 -0.967 6.4-158.0-137.6 118.3 34.3 10.2 6.1 73 70 A P E -H 78 0A 9 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.773 12.6-164.5 -94.8 142.4 30.7 9.4 6.7 74 71 A Y - 0 0 28 3,-2.6 3,-0.3 -2,-0.3 -36,-0.0 -0.782 42.1 -94.8-120.6 166.4 29.7 7.4 9.8 75 72 A T S S+ 0 0 72 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.881 123.6 12.5 -45.0 -40.5 26.5 5.6 10.9 76 73 A Q S S+ 0 0 92 1061,-1.7 1061,-0.4 1,-0.1 -1,-0.3 -0.943 127.1 13.7-142.9 116.1 25.7 8.9 12.5 77 74 A G - 0 0 10 -2,-0.4 -3,-2.6 -3,-0.3 2,-0.3 -0.058 58.8-158.5 102.4 155.4 27.7 12.1 11.8 78 75 A K E -HI 73 109A 27 31,-1.7 31,-3.1 -5,-0.2 2,-0.3 -0.983 6.4-171.6-163.4 161.1 30.2 13.0 9.1 79 76 A W E -HI 72 108A 0 -7,-1.4 -7,-2.3 -2,-0.3 2,-0.3 -0.982 8.1-152.6-154.7 163.5 33.0 15.4 8.3 80 77 A E E +HI 71 107A 11 27,-2.6 26,-1.9 -2,-0.3 27,-1.7 -0.956 27.5 133.8-137.7 156.4 35.3 16.5 5.5 81 78 A G E -HI 70 105A 5 -11,-3.3 -11,-2.1 -2,-0.3 2,-0.4 -0.917 48.1 -63.8-171.6-160.8 38.8 18.0 5.4 82 79 A E E -HI 69 104A 45 22,-1.7 22,-2.6 -2,-0.3 -13,-0.2 -0.944 41.3-130.1-117.5 130.9 42.3 18.1 4.0 83 80 A L E + I 0 103A 2 -15,-3.6 -17,-1.7 -2,-0.4 -15,-0.5 -0.394 42.8 131.0 -77.4 154.0 44.9 15.3 4.2 84 81 A G E -HI 65 102A 1 18,-0.8 18,-3.2 -19,-0.3 2,-0.3 -0.955 42.4-111.0 179.0 177.0 48.4 15.8 5.4 85 82 A T E +HI 64 101A 17 -21,-2.4 -21,-2.8 -2,-0.3 2,-0.3 -0.853 32.0 154.4-127.8 164.7 51.0 14.4 7.8 86 83 A D E - I 0 100A 0 14,-1.2 14,-1.8 -2,-0.3 2,-0.4 -0.960 49.1 -70.8-173.7 170.6 52.7 15.5 11.0 87 84 A L E - I 0 99A 48 -2,-0.3 -63,-1.6 12,-0.2 2,-0.4 -0.630 47.7-168.5 -81.0 130.6 54.4 14.1 14.2 88 85 A V E +DI 23 98A 1 10,-3.2 10,-2.3 -2,-0.4 2,-0.3 -0.961 8.3 176.4-124.4 138.2 52.0 12.4 16.6 89 86 A S E -DI 22 97A 28 -67,-2.0 -67,-2.2 -2,-0.4 8,-0.1 -0.906 25.1-141.4-134.5 161.9 52.7 11.3 20.2 90 87 A I > - 0 0 9 6,-0.5 3,-1.1 4,-0.5 -69,-0.2 -0.837 11.8-161.9-128.4 91.5 50.7 9.8 23.0 91 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.9 0, 0.0 -1,-0.2 0.840 92.5 38.9 -37.1 -55.9 51.7 11.3 26.4 92 89 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 -72,-0.1 -0.469 117.1 58.7 -99.6 60.4 50.2 8.5 28.5 93 90 A G S < S- 0 0 7 -3,-1.1 74,-0.1 -2,-0.9 -87,-0.0 -0.708 103.4 -21.4-156.0-154.6 51.2 5.8 26.1 94 91 A P - 0 0 25 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.369 65.9-113.2 -67.0 147.0 54.5 4.4 24.6 95 92 A N S S+ 0 0 163 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.480 78.2 105.8 -81.3 71.2 57.4 6.9 24.6 96 93 A V - 0 0 47 -2,-2.1 -6,-0.5 -6,-0.1 2,-0.4 -0.957 56.3-143.4-145.1 162.2 57.6 7.3 20.8 97 94 A T E - 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