==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-MAR-13 4JP9 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.P.A.VIGERS,D.SMITH . 402 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18167.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 0.2 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 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 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 . 2 3 3 3 2 5 0 0 1 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 45 A G 0 0 69 0, 0.0 184,-2.3 0, 0.0 185,-0.4 0.000 360.0 360.0 360.0 13.7 16.7 22.8 37.6 2 46 A S + 0 0 83 182,-0.2 3,-0.1 183,-0.1 182,-0.1 -0.985 360.0 168.6-141.8 124.0 20.3 21.9 38.0 3 47 A F >> + 0 0 49 -2,-0.4 3,-2.5 1,-0.1 4,-0.8 -0.466 9.3 165.6-134.6 60.1 22.1 19.1 36.1 4 48 A V G >4 S+ 0 0 105 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.798 71.7 61.9 -49.4 -40.7 25.8 19.8 36.9 5 49 A E G 34 S+ 0 0 111 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.679 110.0 40.1 -62.3 -21.2 26.9 16.4 35.7 6 50 A M G X4 S+ 0 0 6 -3,-2.5 3,-1.0 171,-0.0 172,-0.8 0.464 88.1 109.0-110.2 -6.3 25.7 17.0 32.1 7 51 A V T << S+ 0 0 50 -4,-0.8 170,-0.1 -3,-0.8 -5,-0.0 -0.522 88.7 10.3 -69.6 137.4 26.7 20.7 31.8 8 52 A D T 3 S+ 0 0 86 -2,-0.2 169,-0.3 149,-0.1 -1,-0.2 0.781 84.8 132.9 66.0 31.4 29.7 21.2 29.4 9 53 A N < + 0 0 16 -3,-1.0 12,-0.6 84,-0.1 2,-0.4 0.412 48.1 86.0 -93.2 1.3 29.5 17.6 28.1 10 54 A L E +AB 20 176A 0 166,-2.6 166,-1.3 10,-0.1 2,-0.3 -0.838 50.3 168.8-105.6 144.9 29.6 18.6 24.4 11 55 A R E +AB 19 175A 103 8,-2.1 8,-3.5 -2,-0.4 2,-0.3 -0.904 8.7 130.1-140.5 167.3 32.8 19.2 22.3 12 56 A G E -AB 18 174A 5 162,-1.1 162,-2.5 -2,-0.3 2,-0.4 -0.964 49.7 -86.3 170.1-178.6 33.7 19.7 18.7 13 57 A K E > - B 0 173A 39 4,-0.6 3,-2.6 -2,-0.3 160,-0.2 -0.937 59.8 -86.7-113.1 141.1 35.6 21.7 16.1 14 58 A S T 3 S+ 0 0 11 158,-2.8 158,-0.1 -2,-0.4 222,-0.0 -0.185 113.1 6.5 -51.1 126.3 33.8 24.7 14.5 15 59 A G T 3 S+ 0 0 32 221,-0.1 -1,-0.3 1,-0.1 221,-0.1 0.436 112.1 87.5 82.5 0.9 31.8 23.7 11.5 16 60 A Q S < S- 0 0 37 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.233 96.4 -99.2-118.9 13.7 32.3 19.9 12.1 17 61 A G - 0 0 16 -4,-0.2 -4,-0.6 -5,-0.1 2,-0.5 0.080 32.0 -85.6 93.2 158.7 29.4 19.2 14.6 18 62 A Y E -A 12 0A 11 215,-0.4 17,-3.1 17,-0.4 2,-0.3 -0.895 44.6-165.0-101.4 130.9 29.0 18.9 18.3 19 63 A Y E -AC 11 34A 30 -8,-3.5 -8,-2.1 -2,-0.5 2,-0.3 -0.877 11.5-153.5-120.4 153.0 29.7 15.5 19.9 20 64 A V E -AC 10 33A 1 13,-2.8 13,-2.7 -2,-0.3 2,-0.4 -0.893 29.6-109.8-115.3 147.1 28.9 13.8 23.2 21 65 A E E + C 0 32A 71 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.631 44.3 172.6 -75.0 130.7 30.9 10.9 24.8 22 66 A M E - C 0 31A 1 9,-2.7 9,-2.6 -2,-0.4 2,-0.4 -0.922 22.8-139.8-130.2 161.1 29.0 7.6 24.7 23 67 A T E -DC 90 30A 13 67,-2.7 67,-1.7 -2,-0.3 2,-0.4 -0.956 14.0-168.9-118.8 145.9 29.9 4.0 25.6 24 68 A V E > +DC 89 29A 1 5,-2.1 5,-2.0 -2,-0.4 65,-0.2 -0.998 46.7 3.0-130.7 139.0 28.9 0.9 23.7 25 69 A G T 5S- 0 0 6 63,-2.4 36,-0.1 -2,-0.4 4,-0.1 -0.078 90.2 -42.9 88.6 175.4 29.2 -2.7 24.7 26 70 A S T 5S+ 0 0 27 2,-0.1 36,-2.1 1,-0.1 37,-0.3 -0.990 130.5 28.9-128.2 119.3 30.5 -4.6 27.8 27 71 A P T 5S- 0 0 97 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.678 120.4-100.1 -65.4 162.4 33.0 -3.6 29.0 28 72 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.322 32.1-158.7 -66.1 129.8 32.2 -0.0 27.8 29 73 A Q E < -C 24 0A 28 -5,-2.0 -5,-2.1 -2,-0.1 2,-0.3 -0.949 18.9-136.7-103.7 119.0 34.0 1.2 24.7 30 74 A T E +C 23 0A 50 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.596 29.2 169.0 -82.2 135.2 34.1 5.0 24.6 31 75 A L E -C 22 0A 3 -9,-2.6 -9,-2.7 -2,-0.3 2,-0.5 -0.974 35.6-119.6-136.8 153.8 33.3 6.8 21.3 32 76 A N E -C 21 0A 10 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.844 34.6-164.3 -93.3 127.2 32.6 10.4 20.4 33 77 A I E -Ce 20 121A 1 -13,-2.7 -13,-2.8 -2,-0.5 89,-0.3 -0.952 18.5-124.3-126.8 121.7 29.2 10.7 18.9 34 78 A L E -Ce 19 122A 13 87,-3.1 89,-3.5 -2,-0.5 2,-0.7 -0.402 25.1-128.9 -64.8 131.5 27.8 13.6 16.9 35 79 A V E + e 0 123A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.748 34.2 179.5 -87.5 114.1 24.6 15.0 18.4 36 80 A D E > + e 0 124A 20 87,-2.4 89,-2.5 -2,-0.7 3,-1.2 -0.844 26.8 174.0-129.1 95.7 22.1 15.1 15.5 37 81 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.474 81.5 69.6 -77.1 2.2 18.5 16.3 15.9 38 82 A G T 3 S+ 0 0 14 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.284 101.8 37.2-101.3 7.9 18.2 16.0 12.1 39 83 A S < - 0 0 33 -3,-1.2 87,-2.9 84,-0.2 92,-0.1 -0.932 63.0-142.9-151.6 174.1 18.3 12.2 11.8 40 84 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.271 61.9 94.8-133.2 11.3 17.1 9.1 13.8 41 85 A N - 0 0 15 98,-0.1 83,-1.7 89,-0.1 2,-0.8 -0.867 59.8-141.4-106.4 142.7 19.7 6.4 13.6 42 86 A F E +F 123 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.913 39.2 168.2 -93.3 109.3 22.4 5.6 16.2 43 87 A A E -Fg 122 104A 2 79,-2.1 79,-2.8 -2,-0.8 2,-0.4 -0.991 11.5-177.6-133.5 126.7 25.3 4.6 13.8 44 88 A V E -Fg 121 105A 0 60,-2.6 62,-3.2 -2,-0.4 77,-0.3 -0.947 37.1 -98.1-128.9 145.0 28.9 4.2 14.8 45 89 A G E + g 0 106A 0 75,-3.3 11,-2.9 -2,-0.4 62,-0.1 -0.407 41.8 171.3 -53.9 131.8 32.1 3.4 12.9 46 90 A A + 0 0 9 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.070 56.9 45.1-137.6 21.9 32.7 -0.4 13.3 47 91 A A S S- 0 0 25 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.963 98.2 -72.5-157.0 157.6 35.6 -1.0 10.9 48 92 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.215 50.7 170.6 -54.9 141.5 39.0 0.7 10.1 49 93 A H > - 0 0 51 3,-0.3 3,-2.0 -4,-0.1 5,-0.0 -0.965 43.9-116.2-149.1 146.1 38.8 4.0 8.2 50 94 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.769 116.1 47.9 -54.7 -28.0 41.6 6.5 7.5 51 95 A F T 3 S+ 0 0 83 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.425 97.7 86.4 -94.5 0.3 39.8 9.2 9.5 52 96 A L < - 0 0 23 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.874 47.1-175.3-105.3 131.7 39.2 7.0 12.6 53 97 A H S S+ 0 0 168 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.637 82.4 4.2 -86.8 -20.1 41.6 6.4 15.5 54 98 A R - 0 0 95 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.970 66.0-169.9-158.8 161.1 39.2 3.8 17.0 55 99 A Y - 0 0 62 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.963 41.7 -72.9-153.9 167.0 35.9 2.1 16.2 56 100 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.550 40.3-157.7 -67.1 120.9 33.2 -0.1 17.8 57 101 A Q > - 0 0 56 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.858 8.6-173.5-105.8 92.9 34.7 -3.6 18.1 58 102 A R G > S+ 0 0 58 -2,-0.8 3,-1.3 1,-0.3 6,-0.3 0.802 81.3 61.4 -58.4 -32.1 31.6 -5.9 18.3 59 103 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.655 98.2 57.6 -71.0 -17.0 33.7 -8.9 19.1 60 104 A L G < S+ 0 0 110 -3,-1.7 2,-0.6 1,-0.0 -1,-0.3 0.444 91.0 87.0 -92.7 -3.6 35.0 -7.4 22.3 61 105 A S X - 0 0 11 -3,-1.3 3,-1.0 -4,-0.3 -36,-0.1 -0.887 56.5-165.7-107.3 116.7 31.5 -6.9 23.7 62 106 A S T 3 S+ 0 0 106 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.703 92.8 50.8 -66.1 -21.1 29.9 -9.8 25.6 63 107 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.404 80.6 118.9-103.9 -0.2 26.5 -8.1 25.3 64 108 A Y < - 0 0 50 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.452 40.7-171.2 -66.7 133.5 26.5 -7.5 21.5 65 109 A R E -H 86 0A 141 21,-2.5 21,-2.6 -2,-0.2 2,-0.3 -0.994 18.0-134.9-128.0 129.7 23.7 -9.2 19.5 66 110 A D E -H 85 0A 43 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.624 5.1-159.2 -78.2 131.4 23.5 -9.2 15.7 67 111 A L E - 0 0 80 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.483 32.1-131.5 -88.7 -3.5 20.1 -8.4 14.3 68 112 A R E S+ 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.851 70.7 107.9 56.0 40.8 21.1 -10.2 11.0 69 113 A K E -H 84 0A 112 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.984 57.9-141.9-146.0 134.1 19.9 -7.2 8.9 70 114 A G E -H 83 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.383 8.9-152.7 -88.7 171.4 21.9 -4.7 6.9 71 115 A V E -H 82 0A 8 11,-2.2 11,-2.3 -2,-0.1 2,-0.4 -0.986 5.5-167.4-148.6 136.1 21.2 -1.0 6.4 72 116 A Y E -H 81 0A 138 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.992 4.5-176.9-131.2 123.4 22.2 1.4 3.6 73 117 A V E -H 80 0A 16 7,-2.9 7,-1.9 -2,-0.4 2,-0.2 -0.833 3.9-178.8-128.4 92.0 21.9 5.1 3.9 74 118 A P E +H 79 0A 54 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.546 7.0 172.2 -82.6 156.8 22.7 7.3 0.8 75 119 A Y E > -H 78 0A 68 3,-3.1 3,-0.8 -2,-0.2 -2,-0.0 -0.907 50.7 -66.4-150.9 177.7 22.6 11.1 0.9 76 120 A T T 3 S+ 0 0 146 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 0.795 128.7 22.1 -35.6 -55.9 23.6 14.0 -1.4 77 121 A Q T 3 S- 0 0 118 34,-0.1 2,-0.2 33,-0.0 -1,-0.2 0.569 129.3 -44.3 -98.8 -11.5 27.4 13.5 -1.3 78 122 A G E < -H 75 0A 17 -3,-0.8 -3,-3.1 33,-0.1 2,-0.3 -0.862 58.7 -96.9 178.0-145.8 27.8 9.9 -0.3 79 123 A K E -HI 74 110A 28 31,-1.3 31,-2.8 -5,-0.3 2,-0.3 -0.989 4.3-145.6-159.3 157.7 26.6 7.1 2.0 80 124 A W E +HI 73 109A 19 -7,-1.9 -7,-2.9 -2,-0.3 2,-0.3 -0.971 26.5 172.1-124.4 150.8 27.1 5.1 5.1 81 125 A E E +HI 72 108A 54 27,-2.2 26,-2.1 -2,-0.3 27,-1.7 -0.988 10.7 117.1-149.1 159.5 26.2 1.4 5.4 82 126 A G E -HI 71 106A 9 -11,-2.3 -11,-2.2 -2,-0.3 2,-0.4 -0.968 52.6 -45.0 174.8-154.9 26.5 -1.5 7.8 83 127 A E E -HI 70 105A 41 22,-1.9 22,-2.9 -2,-0.3 2,-0.2 -0.893 42.1-129.9-115.1 131.7 25.0 -4.1 10.0 84 128 A L E +HI 69 104A 4 -15,-2.9 -17,-2.3 -2,-0.4 -15,-0.5 -0.569 41.7 141.3 -79.0 140.4 22.2 -3.7 12.5 85 129 A G E -HI 66 103A 3 18,-1.7 18,-2.9 -19,-0.3 2,-0.3 -0.916 39.7-117.9-157.8 178.9 22.6 -5.0 16.1 86 130 A T E +HI 65 102A 15 -21,-2.6 -21,-2.5 -2,-0.3 2,-0.3 -0.957 33.8 152.5-127.1 153.1 21.8 -4.2 19.7 87 131 A D E - 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