==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-12 4D89 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16547.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 29.6 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 . 3 0.8 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 . 42 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 4 0 0 0 0 1 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 . 3 4 4 1 3 4 1 0 0 0 0 1 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 46 A S >> 0 0 89 0, 0.0 3,-0.6 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 153.7 0.9 76.4 26.8 2 47 A F H >> + 0 0 70 1,-0.2 3,-1.1 2,-0.2 4,-1.0 0.834 360.0 65.9 -64.1 -31.0 2.8 76.6 23.5 3 48 A V H 34 S+ 0 0 118 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.862 99.1 51.4 -58.4 -36.8 1.8 80.3 23.3 4 49 A E H <4 S+ 0 0 121 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.688 108.3 53.4 -71.2 -19.6 3.9 80.9 26.3 5 50 A M H X< S+ 0 0 7 -3,-1.1 3,-1.1 -4,-0.6 160,-0.6 0.593 80.3 112.0 -96.1 -13.5 6.9 79.2 24.6 6 51 A V T 3< S+ 0 0 46 -4,-1.0 158,-0.1 -3,-0.5 -3,-0.0 -0.345 85.0 11.6 -63.5 140.2 6.9 81.2 21.4 7 52 A D T 3 S+ 0 0 118 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.806 82.4 135.1 62.0 33.1 9.9 83.5 20.9 8 53 A N < + 0 0 15 -3,-1.1 12,-0.6 84,-0.1 2,-0.3 0.453 51.5 80.4 -90.2 0.9 11.7 82.0 23.8 9 54 A L E +AB 19 163A 1 154,-2.6 154,-1.4 147,-0.1 2,-0.3 -0.839 53.4 177.6-106.1 146.6 15.0 81.8 21.8 10 55 A R E +A 18 0A 148 8,-2.1 8,-3.1 -2,-0.3 2,-0.3 -0.890 9.3 155.1-132.0 166.9 17.5 84.5 21.1 11 56 A G E -A 17 0A 35 -2,-0.3 2,-0.4 6,-0.2 6,-0.2 -0.970 35.5-119.4-176.7 166.2 20.8 84.6 19.3 12 57 A K > - 0 0 95 4,-0.7 3,-2.8 -2,-0.3 4,-0.2 -0.944 52.5 -87.3-115.4 146.1 23.5 86.5 17.3 13 58 A S T 3 S+ 0 0 25 -2,-0.4 288,-0.2 1,-0.3 210,-0.0 -0.235 114.8 6.0 -52.9 128.0 24.4 85.6 13.8 14 59 A G T 3 S+ 0 0 32 209,-0.1 -1,-0.3 1,-0.1 209,-0.2 0.459 115.3 86.5 80.8 0.5 27.0 82.9 13.8 15 60 A Q S < S- 0 0 57 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.105 91.3-112.8-125.8 21.2 26.8 82.6 17.6 16 61 A G - 0 0 11 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 -0.012 29.3 -79.0 85.0 174.8 24.0 80.1 18.1 17 62 A Y E -A 11 0A 22 17,-0.4 17,-2.9 203,-0.2 2,-0.3 -0.982 46.4-167.3-118.4 134.1 20.5 80.2 19.5 18 63 A Y E -AC 10 33A 7 -8,-3.1 -8,-2.1 -2,-0.4 2,-0.3 -0.872 12.1-155.2-126.3 156.8 20.0 80.2 23.3 19 64 A V E -AC 9 32A 1 13,-2.5 13,-2.7 -2,-0.3 2,-0.3 -0.925 29.6-107.9-124.1 148.4 17.2 79.7 25.8 20 65 A E E + C 0 31A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.605 44.1 170.3 -75.9 135.2 16.9 80.9 29.3 21 66 A M E - C 0 30A 0 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.937 24.2-141.1-135.0 160.3 17.2 78.2 32.0 22 67 A T E -DC 89 29A 13 67,-2.4 67,-2.1 -2,-0.3 2,-0.4 -0.971 14.9-169.9-119.5 145.2 17.6 78.1 35.8 23 68 A V E > +DC 88 28A 1 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.989 46.1 6.4-129.0 140.4 19.8 75.7 37.7 24 69 A G T 5S- 0 0 4 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 -0.064 88.4 -47.5 90.5 174.3 19.9 75.1 41.4 25 70 A S T 5S+ 0 0 30 1,-0.1 36,-2.2 2,-0.1 37,-0.4 -0.980 130.3 31.1-134.4 117.4 18.0 76.1 44.5 26 71 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.616 121.0-102.3 -67.5 161.0 17.5 79.0 44.7 27 72 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.263 30.8-156.4 -60.3 132.1 17.4 79.3 40.9 28 73 A Q E < -C 23 0A 29 -5,-2.2 -5,-2.1 -4,-0.1 2,-0.4 -0.959 17.7-134.6-107.2 125.0 20.4 80.7 39.1 29 74 A T E +C 22 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.629 32.8 162.1 -86.4 132.9 19.6 82.1 35.7 30 75 A L E -C 21 0A 3 -9,-2.6 -9,-2.8 -2,-0.4 2,-0.5 -0.977 37.6-122.6-141.5 152.7 21.8 81.3 32.7 31 76 A N E -C 20 0A 16 -2,-0.3 88,-3.1 -11,-0.2 89,-0.6 -0.871 33.3-161.1 -96.0 135.1 21.4 81.5 28.9 32 77 A I E -Ce 19 120A 0 -13,-2.7 -13,-2.5 -2,-0.5 89,-0.3 -0.962 18.1-121.9-128.8 125.9 22.0 78.1 27.3 33 78 A L E -Ce 18 121A 11 87,-3.0 89,-3.3 -2,-0.4 2,-0.7 -0.439 25.5-132.7 -64.3 128.8 22.9 77.2 23.7 34 79 A V E + e 0 122A 1 -17,-2.9 2,-0.5 -2,-0.2 -17,-0.4 -0.771 33.2 176.5 -87.0 115.2 20.3 74.9 22.2 35 80 A D E > + e 0 123A 8 87,-2.3 89,-2.5 -2,-0.7 3,-1.0 -0.881 26.8 176.9-132.0 101.5 22.3 72.1 20.5 36 81 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.505 79.8 73.7 -77.4 -0.9 20.7 69.1 18.8 37 82 A G T 3 S+ 0 0 10 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.314 100.6 32.1 -96.8 8.3 24.2 68.0 17.8 38 83 A S < - 0 0 12 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.918 62.6-140.7-151.7 177.7 25.3 66.8 21.2 39 84 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.245 63.3 99.9-135.2 12.7 23.9 65.2 24.4 40 85 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.884 56.7-146.6-103.7 133.7 25.6 66.8 27.4 41 86 A F E +F 122 0A 9 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.885 35.5 165.2 -90.4 120.6 24.1 69.6 29.5 42 87 A A E -Fg 121 103A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.999 18.5-171.5-145.1 141.0 27.0 71.8 30.7 43 88 A V E -Fg 120 104A 0 60,-2.6 62,-2.9 -2,-0.3 77,-0.3 -0.978 36.9 -98.1-134.6 144.9 27.4 75.2 32.2 44 89 A G E + g 0 105A 1 75,-3.2 11,-3.1 -2,-0.4 62,-0.1 -0.395 41.3 173.5 -55.1 134.0 30.3 77.5 32.9 45 90 A A + 0 0 9 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.154 57.7 41.6-136.6 14.4 31.0 77.0 36.6 46 91 A A S S- 0 0 29 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.970 99.1 -70.2-155.9 157.8 34.2 79.1 37.1 47 92 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.153 50.5 170.5 -52.6 141.3 35.4 82.5 35.9 48 93 A H > - 0 0 54 3,-0.3 3,-2.2 -4,-0.1 59,-0.0 -0.967 43.0-118.9-151.4 144.0 36.3 82.9 32.2 49 94 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.769 116.0 44.4 -55.8 -27.6 37.1 86.1 30.3 50 95 A F T 3 S+ 0 0 92 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.381 92.7 99.9-100.2 2.8 34.1 85.5 28.0 51 96 A L < - 0 0 24 -3,-2.2 -3,-0.3 1,-0.1 3,-0.1 -0.814 47.1-172.4 -96.2 126.7 31.6 84.6 30.8 52 97 A H S S- 0 0 153 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.713 79.5 -9.9 -82.6 -25.7 29.2 87.3 32.0 53 98 A R - 0 0 77 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.958 68.7-157.5-162.1 166.4 28.1 84.9 34.8 54 99 A Y - 0 0 80 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.981 32.0 -83.3-153.1 165.1 28.5 81.3 35.8 55 100 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 -31,-0.1 -0.532 33.8-158.6 -72.7 125.3 26.9 78.5 37.9 56 101 A Q > - 0 0 70 -2,-0.3 3,-1.6 1,-0.2 4,-0.2 -0.850 8.2-174.8-109.4 95.9 27.9 78.7 41.5 57 102 A R G > S+ 0 0 61 -2,-0.7 3,-1.8 1,-0.3 6,-0.3 0.828 79.6 64.4 -60.0 -34.0 27.4 75.2 43.0 58 103 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.1 -2,-0.0 0.698 99.4 54.3 -67.4 -18.7 28.1 76.2 46.5 59 104 A L G < S+ 0 0 96 -3,-1.6 2,-0.6 1,-0.0 -1,-0.3 0.415 92.2 83.7 -95.2 -0.4 25.0 78.5 46.5 60 105 A S X - 0 0 9 -3,-1.8 3,-1.0 -4,-0.2 -36,-0.1 -0.915 56.3-168.7-106.5 115.9 22.7 75.6 45.5 61 106 A S T 3 S+ 0 0 111 -36,-2.2 -1,-0.1 -2,-0.6 -3,-0.1 0.525 88.5 57.0 -79.5 -3.8 21.5 73.5 48.4 62 107 A T T 3 S+ 0 0 34 -37,-0.4 -1,-0.2 -5,-0.1 2,-0.2 0.427 79.7 115.5-105.0 -1.2 20.1 71.0 45.9 63 108 A Y < - 0 0 45 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.458 44.1-168.7 -69.3 138.0 23.4 70.3 44.1 64 109 A R E -H 85 0A 160 21,-2.4 21,-2.4 -2,-0.2 2,-0.3 -0.986 17.1-136.6-128.6 122.8 24.9 66.8 44.4 65 110 A D E -H 84 0A 64 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.596 6.5-158.9 -73.6 132.4 28.4 66.0 43.2 66 111 A L E - 0 0 63 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.481 30.9-129.1 -91.3 -4.3 28.6 62.8 41.2 67 112 A R E S+ 0 0 201 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.893 70.2 114.5 58.2 42.6 32.3 62.4 41.9 68 113 A K E - 0 0 139 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.997 57.2-138.6-141.7 138.2 33.0 61.9 38.2 69 114 A G E -H 82 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.525 17.6-161.7 -91.3 164.8 35.0 64.0 35.8 70 115 A V E -H 81 0A 3 11,-2.1 11,-2.5 -2,-0.2 2,-0.4 -0.997 10.6-170.4-151.3 142.1 34.0 64.7 32.2 71 116 A Y E -H 80 0A 92 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 4.2-170.3-135.4 127.4 35.6 65.9 29.0 72 117 A V E -H 79 0A 10 7,-2.4 7,-1.8 -2,-0.4 2,-0.7 -0.950 2.7-168.3-124.8 113.2 33.9 66.9 25.7 73 118 A P E -H 78 0A 45 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.883 10.9-171.8 -93.4 112.7 35.8 67.5 22.5 74 119 A Y - 0 0 54 3,-2.6 3,-0.3 -2,-0.7 -36,-0.0 -0.367 45.2 -94.7 -88.3 178.3 33.6 69.1 19.8 75 120 A T S S+ 0 0 107 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.939 121.8 16.3 -58.6 -46.2 34.8 69.6 16.2 76 121 A Q S S+ 0 0 139 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.987 126.3 18.9-128.0 120.8 35.8 73.1 17.4 77 122 A G - 0 0 9 -2,-0.4 -3,-2.6 -3,-0.3 2,-0.3 0.074 59.0-156.2 101.9 146.8 36.0 73.8 21.1 78 123 A K E -HI 73 109A 81 31,-1.7 31,-2.7 -5,-0.2 2,-0.3 -0.990 6.2-171.8-153.3 152.6 36.4 71.6 24.2 79 124 A W E -HI 72 108A 2 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.3 -0.973 8.4-155.7-142.5 161.7 35.7 71.7 27.9 80 125 A E E +HI 71 107A 66 27,-2.8 26,-2.2 -2,-0.3 27,-1.8 -0.979 28.2 139.8-133.4 148.6 36.4 69.7 31.0 81 126 A G E -HI 70 105A 6 -11,-2.5 -11,-2.1 -2,-0.3 2,-0.4 -0.901 46.8 -80.5-164.6-169.9 34.4 69.7 34.2 82 127 A E E -HI 69 104A 49 22,-1.6 22,-2.8 -2,-0.3 2,-0.2 -0.941 40.1-127.9-114.7 136.4 32.9 67.8 37.1 83 128 A L E + I 0 103A 6 -15,-3.2 -17,-2.4 -2,-0.4 -16,-0.5 -0.578 41.1 142.4 -84.3 144.3 29.6 66.0 36.9 84 129 A G E -HI 65 102A 0 18,-1.6 18,-2.8 -19,-0.3 2,-0.3 -0.920 39.2-116.2-156.9-178.1 26.7 66.5 39.3 85 130 A T E +HI 64 101A 22 -21,-2.4 -21,-2.4 -2,-0.3 2,-0.3 -0.970 34.6 153.1-128.8 152.4 23.0 66.8 39.5 86 131 A D E - I 0 100A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.965 48.4 -74.8-161.9 172.7 20.7 69.6 40.4 87 132 A L E - I 0 99A 48 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.621 48.1-172.6 -81.6 134.7 17.2 71.0 39.8 88 133 A V E +DI 23 98A 1 10,-2.9 10,-2.3 -2,-0.3 2,-0.3 -0.979 8.2 174.9-131.0 137.7 16.7 72.6 36.4 89 134 A S E -DI 22 97A 22 -67,-2.1 -67,-2.4 -2,-0.4 8,-0.1 -0.931 26.9-140.1-134.9 165.0 13.8 74.6 34.9 90 135 A I > - 0 0 8 6,-0.6 3,-2.6 4,-0.5 6,-0.2 -0.924 15.0-158.1-123.7 102.3 13.1 76.5 31.7 91 136 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.809 94.1 34.6 -55.0 -36.4 11.2 79.7 32.6 92 137 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.063 116.8 64.8-109.3 31.0 9.6 80.1 29.2 93 138 A G S < S- 0 0 6 -3,-2.6 73,-0.1 1,-0.4 -87,-0.0 -0.280 105.9 -20.3-119.3-147.3 9.3 76.4 28.5 94 139 A P - 0 0 21 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.288 67.3-115.3 -59.0 148.1 7.2 73.7 30.2 95 140 A N S S+ 0 0 159 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.399 80.7 102.2 -86.9 61.8 6.1 74.7 33.7 96 141 A V - 0 0 46 -2,-1.9 -6,-0.6 -6,-0.2 2,-0.4 -0.951 58.5-145.3-139.9 156.2 8.1 71.9 35.4 97 142 A T E - 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