==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-MAR-08 2ZJK . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RANDAL,M.B.LAM,W.LU,M.J.ROMANOWSKI . 1110 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47029.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 744 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 324 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 1 0.1 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 . 135 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.4 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 9 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 . 9 12 12 4 8 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 1 444 A R 0 0 280 0, 0.0 2,-0.1 0, 0.0 171,-0.1 0.000 360.0 360.0 360.0 39.0 56.6 100.8 31.8 2 445 A G + 0 0 37 172,-0.1 172,-0.1 173,-0.0 171,-0.0 0.017 360.0 74.1 82.9 153.1 57.3 99.5 28.3 3 446 A S + 0 0 58 -2,-0.1 173,-0.2 169,-0.0 5,-0.1 -0.996 39.0 178.2-106.5 -17.0 59.1 98.5 26.1 4 447 A F >> + 0 0 54 1,-0.1 4,-1.2 3,-0.1 3,-0.6 0.915 11.1 172.6 56.8 53.2 60.0 94.9 27.1 5 448 A V T 34 S+ 0 0 95 1,-0.2 -1,-0.1 2,-0.2 169,-0.0 0.722 70.5 58.0 -67.0 -25.3 62.1 94.2 24.0 6 1 A E T 34 S+ 0 0 141 1,-0.2 -1,-0.2 89,-0.0 -2,-0.1 0.851 108.0 45.9 -71.2 -36.1 63.4 90.8 25.3 7 2 A M T X4 S+ 0 0 16 -3,-0.6 3,-1.0 160,-0.1 161,-0.6 0.732 86.4 108.2 -81.9 -26.1 59.9 89.4 25.7 8 3 A V T 3< S+ 0 0 45 -4,-1.2 159,-0.1 1,-0.2 -4,-0.0 -0.276 87.9 9.9 -55.9 133.3 58.6 90.5 22.3 9 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.2 1,-0.1 158,-0.2 0.839 83.0 134.0 66.6 38.6 58.1 87.7 19.8 10 5 A N < + 0 0 12 -3,-1.0 12,-0.6 84,-0.1 2,-0.4 0.540 47.6 85.5 -93.5 -9.4 58.6 84.9 22.3 11 6 A L E +AB 21 166A 0 155,-2.2 155,-2.0 10,-0.1 2,-0.2 -0.796 52.1 175.1 -98.2 134.8 55.6 82.8 21.2 12 7 A R E +AB 20 165A 118 8,-2.2 8,-2.6 -2,-0.4 2,-0.3 -0.745 13.6 124.0-123.1 175.5 55.7 80.3 18.3 13 8 A G E -A 19 0A 12 151,-0.9 2,-0.3 -2,-0.2 6,-0.2 -0.970 46.2 -92.0 163.1-175.9 53.2 77.8 16.9 14 9 A K > - 0 0 84 4,-0.7 3,-1.8 -2,-0.3 4,-0.3 -0.946 55.2 -79.5-129.7 154.1 51.2 76.4 14.0 15 10 A S T 3 S+ 0 0 56 -2,-0.3 211,-0.0 1,-0.3 146,-0.0 -0.326 115.1 0.7 -59.6 114.9 47.6 77.2 13.0 16 11 A G T 3 S+ 0 0 31 -2,-0.2 -1,-0.3 210,-0.1 210,-0.1 0.759 112.8 88.9 78.3 27.9 45.1 75.4 15.2 17 12 A Q S < S- 0 0 55 -3,-1.8 -2,-0.2 1,-0.1 98,-0.1 0.226 92.3-105.6-135.7 8.1 47.7 73.8 17.4 18 13 A G - 0 0 9 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.5 0.204 29.9 -80.3 87.7 158.9 48.3 76.4 20.1 19 14 A Y E -A 13 0A 14 204,-0.3 17,-3.3 17,-0.3 2,-0.4 -0.841 43.6-165.7-101.3 130.2 50.9 79.0 21.0 20 15 A Y E -AC 12 35A 34 -8,-2.6 -8,-2.2 -2,-0.5 2,-0.3 -0.922 11.0-156.2-122.8 141.9 54.0 78.0 23.0 21 16 A V E -AC 11 34A 0 13,-3.0 13,-3.0 -2,-0.4 2,-0.4 -0.850 30.8-109.2-108.1 147.1 56.7 79.8 24.9 22 17 A E E + C 0 33A 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.634 44.6 173.9 -77.3 128.7 60.2 78.4 25.6 23 18 A M E - C 0 32A 0 9,-2.7 9,-3.3 -2,-0.4 2,-0.4 -0.939 23.3-144.1-132.1 153.7 60.7 77.5 29.3 24 19 A T E -DC 91 31A 25 67,-2.9 67,-2.6 -2,-0.3 2,-0.4 -0.969 14.9-169.4-117.5 139.5 63.5 75.8 31.3 25 20 A V E > -DC 90 30A 3 5,-2.0 5,-1.7 -2,-0.4 65,-0.2 -0.986 46.8 -2.7-127.8 138.1 62.8 73.4 34.2 26 21 A G T 5S- 0 0 7 63,-3.1 4,-0.2 -2,-0.4 36,-0.1 0.009 87.6 -52.1 79.3 175.2 65.3 72.0 36.8 27 22 A S T 5S+ 0 0 34 2,-0.2 36,-2.4 1,-0.1 37,-0.3 -0.979 126.7 40.2-140.4 124.1 69.1 72.3 37.2 28 23 A P T 5S- 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.492 119.5-109.0 -56.2 144.9 71.0 71.7 35.0 29 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.303 29.4-156.2 -61.7 128.2 68.3 73.6 33.0 30 25 A Q E < -C 25 0A 31 -5,-1.7 -5,-2.0 -4,-0.2 2,-0.3 -0.939 15.7-135.0-105.6 122.3 66.2 71.4 30.6 31 26 A T E +C 24 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.616 31.3 168.8 -83.3 130.8 64.7 73.4 27.7 32 27 A L E -C 23 0A 3 -9,-3.3 -9,-2.7 -2,-0.3 2,-0.5 -0.993 34.3-127.8-146.0 134.3 61.0 72.7 26.9 33 28 A N E -C 22 0A 14 86,-0.4 88,-3.3 -2,-0.3 89,-0.8 -0.720 32.3-166.9 -81.4 122.8 58.4 74.4 24.7 34 29 A I E -Ce 21 122A 1 -13,-3.0 -13,-3.0 -2,-0.5 89,-0.2 -0.953 17.5-125.8-124.1 124.1 55.2 75.0 26.7 35 30 A L E -Ce 20 123A 15 87,-2.1 89,-3.2 -2,-0.5 2,-0.8 -0.409 23.2-125.6 -68.5 136.2 51.8 76.0 25.4 36 31 A V E + e 0 124A 3 -17,-3.3 2,-0.5 87,-0.2 -17,-0.3 -0.753 34.5 175.8 -87.9 109.2 50.2 79.1 26.9 37 32 A D E + e 0 125A 5 87,-2.0 89,-3.0 -2,-0.8 90,-0.5 -0.950 21.8 173.7-122.1 113.1 46.7 78.3 28.3 38 33 A T S S+ 0 0 1 -2,-0.5 155,-0.4 87,-0.2 183,-0.2 0.258 79.1 70.7 -97.0 9.1 44.6 80.9 30.2 39 34 A G S S+ 0 0 12 153,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.448 103.1 40.0-100.0 -6.3 41.7 78.4 30.3 40 35 A S - 0 0 27 -3,-0.4 87,-3.3 84,-0.2 86,-0.2 -0.763 62.8-149.0-130.1 179.1 43.5 76.2 32.9 41 36 A S + 0 0 1 90,-0.3 100,-0.5 -2,-0.2 2,-0.4 0.435 62.2 103.6-128.8 -6.6 45.6 76.7 36.0 42 37 A N - 0 0 12 89,-0.1 83,-1.2 98,-0.1 2,-0.8 -0.681 57.5-148.2 -89.9 129.6 47.9 73.7 36.0 43 38 A F E +F 124 0A 6 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.874 33.9 167.7 -89.4 109.7 51.6 73.7 34.9 44 39 A A E -Fg 123 105A 0 79,-2.1 79,-2.8 -2,-0.8 2,-0.3 -0.989 13.0-175.4-134.9 125.2 52.0 70.3 33.4 45 40 A V E -Fg 122 106A 0 60,-1.9 62,-3.1 -2,-0.4 77,-0.2 -0.885 35.6 -95.5-122.4 149.5 55.0 69.0 31.3 46 41 A G E + g 0 107A 0 75,-2.5 11,-3.2 -2,-0.3 62,-0.1 -0.421 42.0 167.0 -63.2 130.9 55.7 65.7 29.5 47 42 A A + 0 0 12 60,-2.8 61,-0.2 9,-0.2 12,-0.2 0.476 54.6 63.4-125.3 -11.6 57.8 63.4 31.6 48 43 A A S S- 0 0 29 59,-1.2 2,-2.1 7,-0.1 5,-0.1 -0.895 94.6 -96.6-118.2 149.7 57.6 60.0 29.8 49 44 A P + 0 0 97 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.412 50.6 178.0 -68.7 79.6 58.8 59.1 26.3 50 45 A H > - 0 0 51 -2,-2.1 3,-1.5 5,-0.1 59,-0.0 -0.583 38.4-118.6 -77.8 143.9 55.6 59.5 24.3 51 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.791 112.5 52.3 -52.1 -34.8 55.8 58.9 20.5 52 47 A F T 3 S+ 0 0 81 62,-0.1 2,-0.4 64,-0.1 65,-0.2 0.592 93.5 89.8 -82.2 -11.4 54.8 62.5 19.7 53 48 A L < - 0 0 22 -3,-1.5 3,-0.1 1,-0.1 68,-0.1 -0.733 52.8-168.2 -92.8 131.7 57.4 64.1 22.0 54 49 A H S S+ 0 0 140 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.789 81.3 1.0 -77.5 -32.5 60.9 65.0 20.7 55 50 A R - 0 0 85 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.942 67.9-167.5-151.2 164.7 62.0 65.6 24.3 56 51 A Y - 0 0 74 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.940 35.0 -78.6-152.9 173.0 60.7 65.4 27.9 57 52 A Y - 0 0 3 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.683 36.4-160.9 -81.2 118.9 61.3 66.3 31.6 58 53 A Q > - 0 0 61 -2,-0.5 3,-0.9 1,-0.1 4,-0.4 -0.892 7.0-172.2-106.1 106.5 63.7 64.0 33.3 59 54 A R T 3 S+ 0 0 49 -2,-0.7 3,-0.4 1,-0.2 6,-0.2 0.711 80.9 63.0 -71.8 -23.4 63.3 64.2 37.1 60 55 A Q T 3 S+ 0 0 144 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.683 101.6 51.4 -75.3 -19.9 66.3 62.0 37.8 61 56 A L S < S+ 0 0 97 -3,-0.9 2,-0.6 -33,-0.0 -1,-0.2 0.532 90.4 90.4 -95.1 -10.0 68.7 64.6 36.2 62 57 A S > - 0 0 11 -3,-0.4 3,-1.0 -4,-0.4 -36,-0.1 -0.805 55.5-166.9 -90.9 119.6 67.4 67.5 38.2 63 58 A S T 3 S+ 0 0 106 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.417 91.4 54.1 -82.8 0.6 69.3 68.1 41.5 64 59 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.3 -36,-0.1 -1,-0.2 0.093 80.6 124.4-118.3 19.4 66.5 70.5 42.5 65 60 A Y < - 0 0 57 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.600 38.2-170.9 -78.9 140.6 63.6 68.1 41.9 66 61 A R E -H 87 0A 158 21,-2.1 21,-2.4 -2,-0.3 2,-0.3 -0.981 14.0-142.5-134.4 122.4 61.2 67.4 44.8 67 62 A D E -H 86 0A 95 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.649 10.5-170.4 -81.7 136.3 58.6 64.7 44.8 68 63 A L E - 0 0 86 17,-1.8 18,-0.2 -2,-0.3 -1,-0.1 0.468 32.8-135.8 -99.0 -7.0 55.2 65.5 46.5 69 64 A R E + 0 0 88 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.922 61.4 122.9 48.4 56.3 54.1 61.8 46.2 70 65 A K E - 0 0 101 15,-0.5 15,-2.7 2,-0.0 -1,-0.2 -0.960 50.8-142.2-147.7 124.9 50.6 62.7 45.0 71 66 A G E -H 84 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.489 13.2-166.8 -86.6 156.7 48.9 61.5 41.8 72 67 A V E -H 83 0A 11 11,-2.1 11,-2.4 -2,-0.2 2,-0.5 -0.979 10.0-163.6-147.8 131.0 46.5 63.6 39.6 73 68 A Y E -H 82 0A 42 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.949 15.3-176.2-118.2 111.7 44.2 62.6 36.8 74 69 A V E -H 81 0A 10 7,-2.4 7,-2.5 -2,-0.5 2,-0.4 -0.924 14.3-145.0-115.1 123.5 43.0 65.5 34.5 75 70 A P E -H 80 0A 82 0, 0.0 5,-0.3 0, 0.0 2,-0.3 -0.691 15.4-172.2 -85.4 135.7 40.5 65.2 31.7 76 71 A Y - 0 0 97 3,-1.5 3,-0.1 -2,-0.4 37,-0.0 -0.794 45.3 -73.5-115.0 167.6 40.8 67.3 28.5 77 72 A C S S+ 0 0 109 -2,-0.3 36,-0.1 1,-0.2 35,-0.0 0.737 121.8 0.6 -18.9 -84.3 38.4 67.6 25.6 78 73 A Q S S+ 0 0 156 34,-0.3 -1,-0.2 35,-0.1 2,-0.1 0.569 138.4 9.8 -95.7 -11.0 38.7 64.3 23.7 79 74 A G S S- 0 0 12 33,-0.3 -3,-1.5 -3,-0.1 2,-0.3 -0.312 70.0-120.9-137.0-142.2 41.3 62.7 26.0 80 75 A K E -HI 75 111A 37 31,-2.8 31,-3.3 -5,-0.3 2,-0.4 -0.930 6.6-136.6-173.1 149.5 43.1 63.1 29.4 81 76 A W E -HI 74 110A 11 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.5 -0.976 15.1-164.2-118.5 135.7 46.6 63.4 30.9 82 77 A E E +HI 73 109A 51 27,-3.5 27,-2.2 -2,-0.4 26,-1.2 -0.972 24.0 150.2-120.7 126.2 47.6 61.5 34.1 83 78 A G E -HI 72 107A 5 -11,-2.4 -11,-2.1 -2,-0.5 2,-0.4 -0.821 42.2-100.0-146.7-178.3 50.7 62.5 36.1 84 79 A E E -HI 71 106A 79 22,-1.9 22,-2.6 -2,-0.2 -13,-0.2 -0.943 36.0-125.5-116.3 130.4 52.7 62.8 39.3 85 80 A L E + I 0 105A 4 -15,-2.7 -17,-1.8 -2,-0.4 -16,-0.5 -0.459 45.2 128.8 -78.6 144.1 52.9 66.0 41.3 86 81 A G E -HI 67 104A 3 18,-1.5 18,-3.3 -19,-0.2 2,-0.3 -0.944 42.6-108.1-169.6-175.6 56.2 67.7 42.4 87 82 A T E +HI 66 103A 20 -21,-2.4 -21,-2.1 -2,-0.3 2,-0.3 -0.960 31.7 153.4-133.9 153.3 58.2 70.9 42.5 88 83 A D E - I 0 102A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.4 -0.947 48.4 -77.7-159.6 174.4 61.3 72.3 40.7 89 84 A L E - I 0 101A 56 -2,-0.3 -63,-3.1 12,-0.2 2,-0.4 -0.741 48.1-168.5 -84.6 131.7 63.0 75.5 39.6 90 85 A V E +DI 25 100A 1 10,-3.1 10,-2.3 -2,-0.4 2,-0.3 -0.948 9.8 174.3-125.7 142.3 61.5 77.1 36.5 91 86 A S E -DI 24 99A 23 -67,-2.6 -67,-2.9 -2,-0.4 8,-0.1 -0.969 26.6-137.7-141.0 157.3 62.6 80.0 34.2 92 87 A I > - 0 0 14 6,-0.5 3,-1.7 4,-0.4 6,-0.2 -0.945 11.8-161.2-116.9 107.8 61.6 81.7 31.0 93 88 A P T 3 S+ 0 0 62 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.914 94.7 37.2 -51.6 -53.1 64.6 82.4 28.7 94 89 A H T 3 S+ 0 0 102 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.236 115.6 68.2 -95.8 43.0 62.8 85.0 26.6 95 90 A G S < S- 0 0 10 -3,-1.7 2,-0.1 1,-0.2 -87,-0.1 -0.423 101.0 -31.7-129.5-152.7 60.9 86.3 29.6 96 91 A P - 0 0 19 0, 0.0 2,-2.0 0, 0.0 -4,-0.4 -0.407 67.0-105.6 -68.9 151.2 61.7 88.3 32.8 97 92 A N S S+ 0 0 171 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.462 81.6 101.9 -83.1 71.1 65.1 87.6 34.3 98 93 A V - 0 0 48 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.975 55.6-143.6-149.0 158.1 64.1 85.5 37.3 99 94 A T E - 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