==== 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 17-JUN-09 3HW1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GODEMANN,J.MADDEN,J.KRAMER,M.A.SMITH,J.BARKER,A.EBNETH . 1116 10 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 767 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 331 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 7 0.6 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 . 130 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.2 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 8 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 . 1 0 7 5 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 . 4 15 8 7 7 13 1 1 1 0 3 0 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 5 1 0 0 0 0 0 0 0 3 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 -3 A G 0 0 89 0, 0.0 172,-0.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 73.6 -35.3 -83.1 -11.2 2 -2 A S + 0 0 96 170,-0.2 170,-0.1 171,-0.1 169,-0.0 -0.975 360.0 169.1-124.9 130.4 -32.1 -82.5 -13.1 3 -1 A F >> + 0 0 50 -2,-0.4 3,-1.5 1,-0.1 4,-1.0 -0.390 9.6 159.4-139.0 51.3 -28.8 -81.4 -11.3 4 0 A V T 34 S+ 0 0 121 1,-0.2 3,-0.2 2,-0.2 -1,-0.1 0.785 71.6 64.9 -57.9 -33.6 -26.0 -81.7 -14.0 5 1 A E T 34 S+ 0 0 126 1,-0.2 -1,-0.2 89,-0.0 -2,-0.0 0.874 109.7 40.8 -40.7 -44.7 -23.6 -79.2 -11.8 6 2 A M T X4 S+ 0 0 14 -3,-1.5 3,-1.5 162,-0.1 160,-0.7 0.660 85.8 111.5 -91.6 -21.1 -23.5 -81.8 -9.0 7 3 A V T 3< S+ 0 0 53 -4,-1.0 158,-0.1 1,-0.3 157,-0.0 -0.260 90.2 8.6 -54.9 139.7 -23.2 -85.1 -11.0 8 4 A D T 3 S+ 0 0 84 1,-0.1 -1,-0.3 149,-0.1 157,-0.2 0.757 84.5 136.3 60.9 29.0 -19.8 -86.8 -10.6 9 5 A N < + 0 0 18 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.479 51.3 79.8 -85.8 0.3 -18.8 -84.3 -7.8 10 6 A L E +AB 20 164A 0 154,-3.4 154,-1.8 147,-0.1 2,-0.3 -0.846 50.8 170.4-110.1 145.1 -17.4 -87.2 -5.6 11 7 A R E +A 19 0A 113 8,-1.6 8,-2.5 -2,-0.4 2,-0.2 -0.813 9.1 150.1-135.1 175.0 -14.1 -88.9 -5.8 12 8 A G - 0 0 26 -2,-0.3 5,-0.1 6,-0.2 6,-0.1 -0.656 39.2-107.1 161.0 146.2 -12.3 -91.4 -3.5 13 9 A K > - 0 0 124 3,-0.4 3,-1.3 104,-0.3 2,-0.4 -0.385 56.9 -80.3 -80.5 165.7 -9.8 -94.3 -3.1 14 10 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.1 2,-0.1 210,-0.0 -0.555 114.0 1.1 -76.2 123.3 -11.1 -97.8 -2.2 15 11 A G T 3 S+ 0 0 32 -2,-0.4 -1,-0.3 208,-0.0 209,-0.2 0.476 113.4 91.3 80.8 4.2 -11.8 -98.2 1.5 16 12 A Q S < S- 0 0 52 -3,-1.3 -3,-0.4 1,-0.3 -2,-0.1 -0.199 91.9-110.9-123.9 37.5 -10.8 -94.6 2.1 17 13 A G - 0 0 14 -5,-0.1 2,-0.5 1,-0.1 -1,-0.3 0.207 31.5 -78.0 66.2 176.0 -14.3 -92.9 1.8 18 14 A Y - 0 0 22 17,-0.4 17,-2.9 203,-0.3 -6,-0.2 -0.983 46.8-163.1-118.7 127.4 -15.8 -90.6 -0.8 19 15 A Y E -AC 11 34A 33 -8,-2.5 -8,-1.6 -2,-0.5 2,-0.3 -0.616 5.4-154.5-111.3 169.2 -14.9 -86.9 -0.7 20 16 A V E -AC 10 33A 3 13,-2.0 13,-3.2 -2,-0.2 2,-0.4 -0.956 26.0-103.0-142.6 154.0 -16.2 -83.6 -2.1 21 17 A E E + C 0 32A 70 -12,-0.6 2,-0.3 -2,-0.3 72,-0.3 -0.666 45.0 164.4 -83.2 126.4 -14.9 -80.2 -3.1 22 18 A M E - C 0 31A 0 9,-2.0 9,-2.4 -2,-0.4 2,-0.4 -0.982 24.1-147.1-138.1 150.4 -15.8 -77.4 -0.6 23 19 A T E -DC 90 30A 21 67,-2.2 67,-2.1 -2,-0.3 2,-0.4 -0.936 14.0-171.0-116.9 144.2 -14.4 -73.9 -0.1 24 20 A V E > +DC 89 29A 1 5,-1.8 5,-2.3 -2,-0.4 65,-0.2 -0.990 43.7 12.6-134.2 142.7 -14.1 -72.1 3.3 25 21 A G T 5S- 0 0 9 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.059 88.6 -53.2 87.2 171.9 -13.2 -68.6 4.2 26 22 A S T 5S+ 0 0 33 2,-0.1 36,-2.5 1,-0.1 37,-0.2 -0.968 130.6 33.3-132.4 110.1 -12.9 -65.3 2.3 27 23 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.556 121.9 -98.9 -71.0 164.9 -11.1 -65.5 -0.0 28 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.278 32.2-159.1 -65.7 130.7 -12.1 -69.2 -0.7 29 25 A Q E < -C 24 0A 30 -5,-2.3 -5,-1.8 -4,-0.1 2,-0.2 -0.951 17.8-139.6-108.1 112.4 -9.8 -71.9 0.6 30 26 A T E +C 23 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.441 28.5 167.1 -76.7 140.0 -10.4 -75.2 -1.3 31 27 A L E -C 22 0A 1 -9,-2.4 -9,-2.0 -2,-0.2 2,-0.6 -0.992 36.6-121.1-149.1 149.2 -10.4 -78.5 0.6 32 28 A N E -C 21 0A 16 -2,-0.3 88,-3.3 -11,-0.2 89,-1.0 -0.862 34.4-163.1 -94.8 122.0 -11.4 -82.1 -0.1 33 29 A I E -Ce 20 121A 1 -13,-3.2 -13,-2.0 -2,-0.6 89,-0.3 -0.914 16.6-125.2-118.0 123.5 -14.0 -83.2 2.5 34 30 A L E -Ce 19 122A 15 87,-2.8 89,-2.4 -2,-0.5 2,-0.7 -0.311 22.8-130.0 -57.8 138.5 -15.1 -86.7 3.3 35 31 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.863 35.1 172.9 -97.8 111.2 -18.8 -87.4 3.0 36 32 A D E > + e 0 124A 17 87,-1.8 89,-2.7 -2,-0.7 3,-0.8 -0.918 23.9 176.5-128.3 103.3 -20.0 -89.1 6.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 87,-0.2 182,-0.2 0.348 80.3 69.2 -86.0 7.6 -23.6 -89.7 7.0 38 34 A G T 3 S+ 0 0 13 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.255 101.0 45.2-103.4 8.2 -22.6 -91.5 10.3 39 35 A S < - 0 0 29 -3,-0.8 87,-1.9 84,-0.1 92,-0.1 -0.934 63.8-148.3-142.4 168.5 -21.4 -88.3 12.0 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.325 62.0 95.4-126.8 8.9 -22.7 -84.8 12.5 41 37 A N - 0 0 15 89,-0.1 83,-1.7 98,-0.1 2,-1.0 -0.864 59.1-145.1-102.3 133.9 -19.7 -82.4 12.7 42 38 A F E +F 123 0A 6 -2,-0.4 62,-2.2 60,-0.3 2,-0.3 -0.842 38.3 167.4 -85.9 99.5 -18.1 -80.5 9.8 43 39 A A E -Fg 122 104A 0 79,-1.4 79,-3.4 -2,-1.0 2,-0.3 -0.914 13.5-176.0-115.9 144.4 -14.5 -80.7 10.9 44 40 A V E -Fg 121 105A 0 60,-2.7 62,-3.4 -2,-0.3 77,-0.3 -0.978 34.1 -99.0-137.4 150.5 -11.4 -79.8 8.8 45 41 A G E + g 0 106A 1 75,-2.7 11,-3.3 -2,-0.3 62,-0.1 -0.464 37.1 172.6 -64.2 136.5 -7.6 -79.9 9.3 46 42 A A + 0 0 12 60,-1.8 12,-0.2 9,-0.2 -1,-0.1 0.108 57.2 45.7-135.1 23.5 -6.2 -76.6 10.4 47 43 A A S S- 0 0 26 7,-0.1 2,-0.1 10,-0.1 9,-0.1 -0.934 95.7 -67.4-157.5 166.0 -2.5 -77.4 11.2 48 44 A P + 0 0 108 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 -0.422 52.3 162.9 -66.8 139.8 0.4 -79.3 9.8 49 45 A H > - 0 0 53 1,-0.1 3,-0.5 -2,-0.1 59,-0.0 -0.947 43.3-121.8-155.0 138.0 0.2 -83.1 9.7 50 46 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.887 112.4 39.7 -46.6 -52.5 2.2 -85.7 7.8 51 47 A F T 3 S+ 0 0 96 62,-0.1 67,-0.3 -3,-0.1 65,-0.3 0.682 110.0 70.4 -80.2 -19.7 -0.7 -87.3 5.9 52 48 A L < + 0 0 6 -3,-0.5 3,-0.1 1,-0.1 68,-0.1 -0.387 53.0 173.7 -74.9 170.9 -2.4 -84.0 5.3 53 49 A H + 0 0 182 1,-0.7 2,-0.3 -2,-0.1 -1,-0.1 0.354 66.6 35.9-145.6 -42.6 -0.8 -81.5 2.9 54 50 A R S S+ 0 0 90 -6,-0.0 -1,-0.7 -7,-0.0 2,-0.3 -0.772 71.0 169.4-104.4 162.5 -3.2 -78.6 2.6 55 51 A Y - 0 0 74 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.986 40.0 -72.6-163.9 166.5 -5.3 -77.3 5.5 56 52 A Y - 0 0 2 -11,-3.3 2,-0.6 -2,-0.3 -31,-0.1 -0.512 35.5-161.9 -69.5 128.7 -7.6 -74.5 6.8 57 53 A Q > - 0 0 70 -2,-0.3 3,-2.5 1,-0.1 4,-0.3 -0.776 8.1-177.4-116.8 85.5 -5.8 -71.3 7.6 58 54 A R G > S+ 0 0 43 -2,-0.6 3,-1.4 1,-0.3 6,-0.3 0.776 78.7 62.2 -56.7 -35.3 -8.1 -69.3 9.8 59 55 A Q G 3 S+ 0 0 145 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.497 100.6 56.2 -70.3 -5.7 -5.8 -66.3 10.1 60 56 A L G < S+ 0 0 101 -3,-2.5 2,-0.6 -33,-0.0 -1,-0.2 0.426 89.1 89.5-101.4 -4.1 -6.2 -65.8 6.3 61 57 A S X - 0 0 12 -3,-1.4 3,-0.8 -4,-0.3 -36,-0.1 -0.860 55.1-165.7-100.9 120.3 -10.1 -65.7 6.3 62 58 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.573 94.3 50.1 -71.5 -12.0 -11.7 -62.2 6.8 63 59 A T T 3 S+ 0 0 28 -37,-0.2 -1,-0.2 -36,-0.1 -38,-0.1 0.388 83.0 118.4-109.6 -1.8 -15.0 -64.0 7.6 64 60 A Y < - 0 0 55 -3,-0.8 2,-0.3 -6,-0.3 23,-0.2 -0.368 42.3-168.9 -63.9 145.4 -13.6 -66.4 10.2 65 61 A R E -H 86 0A 59 21,-2.0 21,-2.4 -2,-0.1 2,-0.5 -0.980 16.2-135.2-140.3 128.6 -15.0 -66.2 13.7 66 62 A D E -H 85 0A 64 -2,-0.3 19,-0.2 19,-0.2 18,-0.1 -0.699 7.2-164.1 -85.9 123.2 -13.7 -67.9 16.8 67 63 A L E - 0 0 4 17,-1.5 18,-0.2 -2,-0.5 -1,-0.1 0.398 32.8-135.9 -82.5 2.6 -16.2 -69.5 19.1 68 64 A R E + 0 0 76 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.874 67.8 109.7 43.0 52.4 -13.5 -69.6 21.8 69 65 A K E - 0 0 112 15,-0.5 15,-2.8 2,-0.0 -2,-0.2 -0.914 59.3-138.4-158.7 122.6 -14.4 -73.2 22.7 70 66 A G E -H 83 0A 40 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.239 11.8-154.5 -76.6 168.2 -12.5 -76.5 22.1 71 67 A V E -H 82 0A 9 11,-2.5 11,-2.7 62,-0.1 2,-0.5 -0.974 3.4-162.9-148.3 139.6 -14.0 -79.8 21.0 72 68 A Y E -H 81 0A 101 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.976 3.0-171.8-128.8 116.8 -12.7 -83.4 21.6 73 69 A V E +H 80 0A 21 7,-3.3 7,-2.4 -2,-0.5 2,-0.2 -0.857 8.7 176.2-115.0 94.2 -13.9 -86.3 19.5 74 70 A P E +H 79 0A 50 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.487 12.0 159.8 -80.5 165.9 -12.8 -89.8 20.7 75 71 A Y E > -H 78 0A 92 3,-1.7 3,-0.7 -2,-0.2 -2,-0.0 -0.899 50.1 -52.4-165.0-166.7 -14.0 -92.9 19.0 76 72 A T T 3 S+ 0 0 147 -2,-0.2 -1,-0.1 1,-0.2 3,-0.0 0.925 125.4 3.1 -47.1 -66.2 -13.3 -96.7 18.4 77 73 A Q T 3 S+ 0 0 151 34,-0.1 2,-0.3 -3,-0.1 -1,-0.2 -0.189 128.8 1.0-124.0 40.7 -9.7 -96.7 17.2 78 74 A G E < -H 75 0A 9 -3,-0.7 -3,-1.7 2,-0.0 2,-0.3 -0.992 58.8-120.1 171.4-166.2 -8.6 -93.0 17.4 79 75 A K E -HI 74 110A 99 31,-1.7 31,-1.1 -2,-0.3 2,-0.3 -0.973 6.7-161.9-159.5 146.9 -9.3 -89.4 18.3 80 76 A W E -HI 73 109A 12 -7,-2.4 -7,-3.3 -2,-0.3 2,-0.3 -0.978 13.2-174.3-132.2 159.9 -9.5 -85.9 16.8 81 77 A E E +HI 72 108A 64 27,-1.9 26,-2.9 -2,-0.3 27,-1.8 -0.993 14.7 133.1-150.9 141.4 -9.4 -82.6 18.7 82 78 A G E -HI 71 106A 4 -11,-2.7 -11,-2.5 -2,-0.3 2,-0.4 -0.994 46.7 -72.8-177.5-178.1 -9.8 -78.9 17.7 83 79 A E E -HI 70 105A 81 22,-2.3 22,-2.3 -2,-0.3 -13,-0.2 -0.814 41.0-127.5-104.2 127.7 -11.1 -75.4 18.1 84 80 A L E + I 0 104A 7 -15,-2.8 -17,-1.5 -2,-0.4 -15,-0.5 -0.423 44.6 135.3 -72.9 146.0 -14.7 -74.4 17.3 85 81 A G E -HI 66 103A 3 18,-1.2 18,-2.8 -19,-0.2 2,-0.3 -0.936 39.6-116.9-167.2-175.2 -15.4 -71.5 14.9 86 82 A T E +HI 65 102A 2 -21,-2.4 -21,-2.0 -2,-0.3 2,-0.3 -0.951 28.0 158.2-137.5 158.8 -17.5 -70.3 12.0 87 83 A D E - 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