==== 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-SEP-12 4H1E . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.ORTH . 773 4 6 0 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32702.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 220 28.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 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 . 83 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 6 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 5 7 4 6 6 8 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 58 A G 0 0 61 0, 0.0 184,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -99.6 32.3 -16.9 31.5 2 59 A S + 0 0 85 182,-0.2 3,-0.1 183,-0.1 182,-0.1 -0.994 360.0 174.7-128.8 130.9 34.2 -16.4 28.2 3 60 A F >> + 0 0 48 -2,-0.4 3,-1.6 1,-0.1 4,-1.2 -0.569 12.8 165.0-133.8 62.8 32.7 -14.8 25.0 4 61 A V T 34 S+ 0 0 110 1,-0.3 -1,-0.1 2,-0.2 180,-0.0 0.738 71.5 62.0 -54.8 -31.4 35.8 -14.7 22.8 5 62 A E T 34 S+ 0 0 97 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.754 113.3 36.2 -68.1 -25.6 33.7 -14.1 19.6 6 63 A M T X4 S+ 0 0 4 -3,-1.6 3,-1.2 174,-0.0 172,-0.7 0.569 90.1 108.7-103.8 -15.8 32.4 -10.8 21.1 7 64 A V T 3< S+ 0 0 30 -4,-1.2 170,-0.1 1,-0.2 -5,-0.0 -0.455 90.9 9.7 -66.2 133.4 35.6 -9.6 23.0 8 65 A D T 3 S+ 0 0 88 -2,-0.1 -1,-0.2 149,-0.1 169,-0.2 0.777 85.3 134.0 66.7 34.6 37.2 -6.6 21.2 9 66 A N < + 0 0 17 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.388 48.8 83.4 -93.3 1.5 34.2 -6.0 18.8 10 67 A L E -AB 20 176A 0 166,-2.7 165,-2.3 10,-0.1 166,-1.1 -0.783 51.9-174.2-106.4 156.8 34.0 -2.2 19.3 11 68 A R E +A 19 0A 74 8,-1.9 8,-2.8 -2,-0.3 2,-0.3 -0.912 37.1 62.0-138.4 160.5 35.8 0.7 17.8 12 69 A G E -A 18 0A 8 158,-0.6 2,-0.3 -2,-0.3 6,-0.2 -0.799 62.8 -97.3 126.0-165.1 35.9 4.4 18.4 13 70 A K E >> -A 17 0A 69 4,-1.5 4,-1.8 -2,-0.3 3,-1.1 -0.947 37.0 -97.8-152.9 158.5 36.8 6.9 21.2 14 71 A S T 34 S+ 0 0 13 -2,-0.3 323,-0.2 1,-0.2 3,-0.1 0.853 117.5 53.4 -47.8 -51.2 34.8 8.9 23.9 15 72 A G T 34 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.676 123.6 27.4 -61.1 -25.1 34.5 12.2 21.9 16 73 A Q T <4 S- 0 0 65 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.470 113.0-118.5-116.1 -9.0 33.0 10.4 18.9 17 74 A G E < -A 13 0A 10 -4,-1.8 -4,-1.5 -3,-0.1 2,-0.4 -0.219 26.5 -82.4 90.0 172.9 31.4 7.4 20.5 18 75 A Y E -A 12 0A 3 17,-0.3 17,-2.8 215,-0.3 2,-0.3 -0.931 41.9-165.5-117.8 141.7 31.9 3.7 20.2 19 76 A Y E -AC 11 34A 10 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.3 -0.923 10.7-152.6-130.2 156.6 30.4 1.5 17.4 20 77 A V E -AC 10 33A 1 13,-2.4 13,-3.7 -2,-0.3 2,-0.4 -0.828 30.3-109.0-120.8 155.2 29.8 -2.2 16.6 21 78 A E E + C 0 32A 61 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.746 44.0 171.6 -86.0 136.8 29.6 -3.7 13.1 22 79 A M E - C 0 31A 2 9,-2.8 9,-2.3 -2,-0.4 2,-0.4 -0.904 24.5-135.9-135.7 165.2 26.0 -4.9 12.2 23 80 A T E -DC 90 30A 19 67,-2.7 67,-1.9 -2,-0.3 2,-0.4 -0.986 16.3-171.3-125.3 139.3 24.3 -6.3 9.1 24 81 A V E > +DC 89 29A 2 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.984 46.9 5.5-127.2 139.7 20.8 -5.2 7.8 25 82 A G T 5S- 0 0 5 63,-1.8 4,-0.1 -2,-0.4 36,-0.1 -0.098 88.2 -51.1 86.2 176.6 18.8 -6.8 5.0 26 83 A S T 5S+ 0 0 30 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.988 129.4 34.8-133.0 114.2 19.0 -9.8 2.6 27 84 A P T 5S- 0 0 100 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.637 122.4-102.0 -65.1 156.1 21.7 -10.1 1.2 28 85 A P T 5 - 0 0 93 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.355 32.1-154.8 -62.1 129.1 23.4 -8.6 4.3 29 86 A Q E < -C 24 0A 35 -5,-2.2 -5,-2.1 -4,-0.1 2,-0.3 -0.939 16.2-136.4-102.5 116.6 24.4 -4.9 4.1 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.546 31.1 166.5 -76.7 133.5 27.3 -4.1 6.5 31 88 A L E -C 22 0A 3 -9,-2.3 -9,-2.8 -2,-0.3 2,-0.5 -0.983 36.4-119.8-144.8 151.9 27.0 -0.8 8.6 32 89 A N E -C 21 0A 1 -2,-0.3 88,-2.7 -11,-0.2 89,-1.3 -0.842 33.0-158.7 -95.1 123.0 28.9 0.6 11.7 33 90 A I E -Ce 20 121A 1 -13,-3.7 -13,-2.4 -2,-0.5 89,-0.2 -0.924 14.0-130.6-116.7 117.0 26.5 1.2 14.6 34 91 A L E -Ce 19 122A 18 87,-2.5 89,-3.3 -2,-0.5 2,-0.7 -0.275 24.5-129.7 -55.9 129.3 27.0 3.6 17.5 35 92 A V E + e 0 123A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.809 34.1 176.5 -90.6 110.8 26.3 1.8 20.9 36 93 A D E > + e 0 124A 15 87,-2.3 89,-2.8 -2,-0.7 3,-0.9 -0.869 25.3 173.4-126.1 99.5 23.9 4.0 22.8 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 90,-0.1 0.424 81.3 69.5 -78.1 -1.3 22.4 3.0 26.2 38 95 A G T 3 S+ 0 0 15 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.119 101.8 39.8-101.5 15.6 20.8 6.5 26.4 39 96 A S < - 0 0 30 -3,-0.9 87,-3.1 84,-0.1 92,-0.1 -0.949 64.0-144.3-153.6 169.3 18.2 6.0 23.6 40 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.339 62.3 97.9-127.3 10.7 15.9 3.2 22.4 41 98 A N - 0 0 9 98,-0.1 83,-1.8 89,-0.1 2,-0.7 -0.823 57.9-145.9-104.2 143.0 15.7 3.4 18.6 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.1 81,-0.2 2,-0.4 -0.908 38.3 167.2 -98.9 112.5 17.6 1.3 16.1 43 100 A A E -Fg 122 104A 0 79,-2.4 79,-2.8 -2,-0.7 2,-0.3 -0.992 15.6-172.2-139.3 130.1 18.1 3.9 13.3 44 101 A V E -Fg 121 105A 0 60,-1.8 62,-3.5 -2,-0.4 77,-0.3 -0.918 36.2 -98.1-124.2 152.1 20.3 3.8 10.3 45 102 A G E + g 0 106A 1 75,-2.7 11,-3.2 -2,-0.3 62,-0.1 -0.426 43.1 172.5 -60.7 127.1 21.3 6.3 7.5 46 103 A A + 0 0 9 60,-2.7 12,-0.2 9,-0.2 61,-0.1 0.167 56.0 43.6-131.9 19.0 19.0 5.3 4.6 47 104 A A S S- 0 0 29 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.944 99.3 -74.1-154.9 156.0 19.7 8.1 2.0 48 105 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.258 50.4 172.8 -61.2 147.1 22.9 9.7 0.7 49 106 A H > - 0 0 55 3,-0.4 3,-1.7 -4,-0.1 5,-0.0 -0.968 42.2-118.7-151.6 140.4 24.7 12.2 3.0 50 107 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.787 116.5 46.6 -52.9 -30.3 28.1 14.0 2.6 51 108 A F T 3 S+ 0 0 103 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.510 96.7 88.2 -92.7 -3.3 29.3 12.3 5.8 52 109 A L < - 0 0 21 -3,-1.7 -3,-0.4 1,-0.1 3,-0.1 -0.834 46.2-177.6-100.1 129.0 28.1 8.8 4.9 53 110 A H S S+ 0 0 100 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.623 81.7 11.4 -90.4 -22.3 30.4 6.4 2.9 54 111 A R - 0 0 90 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.945 68.2-174.7-150.1 160.7 27.5 3.9 3.0 55 112 A Y - 0 0 70 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.971 38.3 -81.5-156.3 163.5 23.8 3.7 3.8 56 113 A Y - 0 0 3 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.584 35.2-160.5 -74.3 126.3 20.8 1.3 4.1 57 114 A Q > - 0 0 62 -2,-0.3 3,-1.5 1,-0.2 4,-0.3 -0.880 8.5-176.0-114.5 92.1 19.2 0.5 0.7 58 115 A R G > S+ 0 0 41 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.848 81.4 60.7 -56.4 -39.2 15.7 -0.9 1.5 59 116 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.572 102.9 53.4 -66.4 -14.1 15.0 -1.6 -2.3 60 117 A L G < S+ 0 0 98 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.3 0.443 93.0 86.7 -99.8 -3.4 18.0 -4.0 -2.3 61 118 A S X - 0 0 10 -3,-1.6 3,-0.8 -4,-0.3 -36,-0.1 -0.888 57.1-165.9-104.3 121.4 16.7 -6.0 0.6 62 119 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.715 91.9 51.0 -73.0 -23.3 14.3 -8.8 -0.1 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.383 81.0 124.4 -96.7 1.6 13.3 -9.1 3.6 64 121 A Y < - 0 0 54 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.421 41.6-166.6 -64.5 136.2 12.5 -5.4 4.0 65 122 A R E -H 86 0A 146 21,-2.6 21,-2.4 -2,-0.1 2,-0.5 -0.993 14.8-137.2-129.3 121.5 9.0 -4.6 5.3 66 123 A D E -H 85 0A 94 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.668 10.4-167.2 -78.9 124.0 7.5 -1.1 5.1 67 124 A L E - 0 0 76 17,-1.7 18,-0.2 -2,-0.5 -1,-0.1 0.526 30.5-136.3 -85.9 -5.2 5.7 -0.1 8.3 68 125 A R E + 0 0 219 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.891 64.7 118.3 51.8 45.6 4.2 3.0 6.4 69 126 A K E -H 84 0A 94 15,-0.5 15,-3.2 2,-0.0 -1,-0.2 -0.995 58.3-134.6-146.3 134.6 4.9 5.2 9.5 70 127 A G E -H 83 0A 51 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.460 13.4-159.1 -84.8 159.2 7.1 8.2 10.0 71 128 A V E -H 82 0A 5 11,-1.9 11,-2.9 -2,-0.1 2,-0.4 -0.982 4.3-169.9-144.4 123.5 9.4 8.7 13.0 72 129 A Y E -H 81 0A 129 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.984 3.6-178.2-118.5 125.9 10.7 12.2 14.2 73 130 A V E +H 80 0A 20 7,-3.0 7,-1.0 -2,-0.4 2,-0.4 -0.697 4.4 175.7-127.8 80.8 13.5 12.3 16.8 74 131 A P E +H 79 0A 68 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.699 11.9 171.0 -82.1 135.1 14.4 15.9 17.8 75 132 A Y - 0 0 102 3,-3.0 -2,-0.0 -2,-0.4 0, 0.0 -0.671 46.5 -88.7-129.8-174.9 17.1 16.0 20.6 76 133 A T S S+ 0 0 154 -2,-0.2 3,-0.0 1,-0.2 -1,-0.0 0.938 122.4 33.6 -65.8 -49.0 19.2 18.7 22.3 77 134 A Q S S- 0 0 70 -3,-0.0 2,-0.2 1,-0.0 -1,-0.2 0.780 131.6 -39.4 -78.1 -31.1 22.3 18.6 20.0 78 135 A G - 0 0 10 -5,-0.1 -3,-3.0 2,-0.0 2,-0.3 -0.785 56.6-113.1-164.5-153.0 20.4 17.7 16.8 79 136 A K E -HI 74 110A 16 31,-2.3 31,-2.6 -5,-0.3 2,-0.3 -0.982 9.7-162.0-163.3 159.3 17.6 15.8 15.1 80 137 A W E -HI 73 109A 11 -7,-1.0 -7,-3.0 -2,-0.3 2,-0.4 -0.975 5.4-162.1-148.1 150.3 16.8 13.0 12.6 81 138 A E E +HI 72 108A 80 27,-3.0 26,-1.9 -2,-0.3 27,-1.8 -0.989 23.5 150.1-135.2 138.3 13.6 12.0 10.7 82 139 A G E -HI 71 106A 6 -11,-2.9 -11,-1.9 -2,-0.4 2,-0.4 -0.833 42.1 -94.7-153.4-169.0 12.8 8.7 9.1 83 140 A E E -HI 70 105A 83 22,-1.7 22,-2.9 -2,-0.2 -13,-0.2 -0.993 37.9-128.0-126.6 124.8 10.5 6.0 7.9 84 141 A L E +HI 69 104A 1 -15,-3.2 -17,-1.7 -2,-0.4 -15,-0.5 -0.460 42.6 137.6 -75.7 144.6 9.8 2.9 10.1 85 142 A G E -HI 66 103A 2 18,-1.4 18,-2.9 -19,-0.2 2,-0.3 -0.930 40.6-114.0-166.9 179.7 10.2 -0.6 8.8 86 143 A T E +HI 65 102A 16 -21,-2.4 -21,-2.6 -2,-0.3 2,-0.3 -0.947 32.5 156.1-130.5 153.0 11.4 -4.1 9.7 87 144 A D E - 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