==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-DEC-09 3KYR . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.D.LINDBERG,N.BORKAKOTI,D.DERBYSHIRE,S.NYSTROM . 1088 12 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45719.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 742 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 53 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 334 30.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 10 0.9 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 . 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 . 118 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 3 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 3 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 . 6 14 13 5 7 12 1 2 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 46PA S > 0 0 81 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 169.9 14.3 12.3 18.7 2 47PA F G >> + 0 0 57 1,-0.2 3,-1.7 2,-0.2 4,-0.9 0.781 360.0 67.6 -61.6 -29.8 17.9 11.3 18.1 3 48PA V G >4 S+ 0 0 0 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.863 96.6 56.5 -61.5 -35.1 18.4 13.2 14.8 4 1 A E G <4 S+ 0 0 66 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.679 107.3 50.4 -64.9 -18.5 18.2 16.6 16.6 5 2 A M G X4 S+ 0 0 7 -3,-1.7 3,-1.0 -4,-0.4 162,-0.6 0.650 80.6 111.1 -98.8 -14.3 21.0 15.6 18.9 6 3 A V T << S+ 0 0 1 -4,-0.9 160,-0.1 -3,-0.6 159,-0.0 -0.345 89.2 8.8 -61.0 140.1 23.5 14.4 16.3 7 4 A D T 3 S+ 0 0 85 149,-0.1 159,-0.3 1,-0.1 -1,-0.3 0.859 83.0 139.1 54.0 43.7 26.6 16.7 16.1 8 5 A N < + 0 0 16 -3,-1.0 12,-0.5 157,-0.2 2,-0.3 0.421 49.1 82.4 -92.8 1.2 25.5 18.8 19.2 9 6 A L E -AB 19 165A 3 156,-2.9 156,-1.3 10,-0.1 2,-0.3 -0.808 53.7-179.3-108.0 151.8 29.1 19.0 20.5 10 7 A R E +AB 18 164A 140 8,-1.5 8,-1.9 -2,-0.3 2,-0.3 -0.874 9.1 156.2-135.9 167.0 31.9 21.4 19.6 11 8 A G E -AB 17 163A 4 152,-1.6 152,-1.5 -2,-0.3 2,-0.4 -0.993 41.1-115.3-167.9 173.8 35.6 21.9 20.6 12 9 A K > - 0 0 115 4,-0.6 3,-1.8 -2,-0.3 4,-0.3 -0.968 62.5 -88.2-114.2 140.1 39.2 23.1 20.2 13 10 A S T 3 S+ 0 0 40 -2,-0.4 212,-0.0 1,-0.3 146,-0.0 -0.242 111.2 7.1 -47.8 128.6 41.6 20.1 20.2 14 11 A G T 3 S+ 0 0 29 211,-0.1 -1,-0.3 210,-0.1 211,-0.2 0.616 112.9 85.0 74.7 18.0 42.8 19.2 23.7 15 12 A Q S < S- 0 0 58 -3,-1.8 -2,-0.1 1,-0.2 98,-0.1 0.327 92.8-101.9-134.4 4.2 40.4 21.6 25.5 16 13 A G - 0 0 13 -4,-0.3 -4,-0.6 17,-0.1 2,-0.5 0.023 26.8 -83.0 101.8 162.5 37.2 19.5 25.7 17 14 A Y E -A 11 0A 21 205,-0.4 17,-3.2 17,-0.4 2,-0.3 -0.887 41.6-172.1-108.1 135.2 33.8 19.0 24.2 18 15 A Y E -AC 10 33A 10 -8,-1.9 -8,-1.5 -2,-0.5 2,-0.4 -0.806 13.1-151.1-123.0 167.4 30.8 21.2 25.1 19 16 A V E -AC 9 32A 3 13,-1.5 13,-2.3 -2,-0.3 2,-0.3 -0.985 30.1-108.2-136.7 136.2 27.1 21.3 24.5 20 17 A E E + C 0 31A 68 -12,-0.5 72,-0.4 -2,-0.4 2,-0.3 -0.533 47.2 167.8 -64.1 128.4 24.8 24.4 24.4 21 18 A M E - C 0 30A 0 9,-2.5 9,-2.9 -2,-0.3 2,-0.4 -0.915 24.1-141.2-131.8 165.4 22.6 24.5 27.4 22 19 A T E -DC 89 29A 18 67,-2.8 67,-2.3 -2,-0.3 2,-0.4 -0.989 12.7-163.5-127.0 145.9 20.4 27.1 28.9 23 20 A V E > -DC 88 28A 0 5,-2.5 5,-3.0 -2,-0.4 65,-0.2 -0.973 42.0 -9.2-126.0 138.5 19.8 28.0 32.5 24 21 A G T 5S- 0 0 8 63,-3.1 36,-0.1 -2,-0.4 62,-0.1 -0.137 87.8 -26.6 87.9-171.7 17.2 30.0 34.3 25 22 A S T 5S+ 0 0 32 1,-0.2 36,-2.1 2,-0.1 37,-0.3 -0.978 134.9 20.4-138.1 114.7 14.2 32.3 33.5 26 23 A P T 5S- 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.711 119.7-101.9 -66.0 165.2 14.5 33.7 31.0 27 24 A P T 5 - 0 0 84 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.304 28.9-151.9 -59.0 130.4 17.0 31.1 29.7 28 25 A Q E < -C 23 0A 29 -5,-3.0 -5,-2.5 -2,-0.1 2,-0.5 -0.909 18.2-130.6-100.5 134.1 20.7 32.1 29.7 29 26 A T E +C 22 0A 50 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.711 34.5 168.9 -91.5 125.4 22.7 30.4 27.0 30 27 A L E -C 21 0A 2 -9,-2.9 -9,-2.5 -2,-0.5 2,-0.7 -0.987 35.9-127.5-139.4 146.0 25.9 28.7 28.0 31 28 A N E -C 20 0A 5 -2,-0.3 88,-4.2 -11,-0.2 89,-0.5 -0.846 32.5-164.4 -94.5 116.4 28.5 26.4 26.6 32 29 A I E -Ce 19 120A 0 -13,-2.3 -13,-1.5 -2,-0.7 89,-0.3 -0.893 17.7-127.0-116.2 117.5 29.0 23.5 29.0 33 30 A L E -Ce 18 121A 13 87,-2.7 89,-3.6 -2,-0.5 2,-0.7 -0.298 24.7-130.2 -61.5 136.7 32.0 21.1 29.0 34 31 A V E - e 0 122A 1 -17,-3.2 2,-0.4 87,-0.2 -17,-0.4 -0.832 32.5-178.2-100.0 115.4 30.8 17.5 29.0 35 32 A D E > + e 0 123A 7 87,-2.7 89,-4.2 -2,-0.7 3,-0.5 -0.956 28.6 174.4-132.6 116.1 32.6 15.5 31.7 36 33 A T T 3 S+ 0 0 0 -2,-0.4 156,-0.5 87,-0.2 184,-0.2 0.440 82.4 68.2 -92.9 -6.5 32.3 11.7 32.6 37 34 A G T 3 S+ 0 0 15 154,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.318 105.2 32.2 -95.2 7.6 35.1 12.1 35.2 38 35 A S < - 0 0 10 -3,-0.5 87,-2.7 84,-0.1 92,-0.1 -0.850 61.5-142.8-155.7-176.5 33.2 14.3 37.6 39 36 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.2 100,-0.1 0.264 58.9 101.2-151.0 12.3 29.6 14.9 39.0 40 37 A N - 0 0 4 98,-0.1 2,-0.8 89,-0.1 83,-0.7 -0.935 57.0-142.8-108.2 129.4 29.0 18.5 39.6 41 38 A F E +F 122 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.820 38.7 164.6 -82.9 111.3 27.0 20.8 37.3 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.3 -2,-0.8 2,-0.3 -0.980 18.6-173.6-136.5 146.6 28.8 24.2 37.6 43 40 A V E -Fg 120 104A 0 60,-2.5 62,-3.1 -2,-0.3 77,-0.2 -0.977 37.3 -98.6-136.2 140.9 28.9 27.4 35.6 44 41 A G E + g 0 105A 0 75,-2.2 11,-3.9 -2,-0.3 62,-0.1 -0.444 39.0 174.3 -51.4 126.0 30.9 30.6 35.7 45 42 A A + 0 0 12 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 -0.029 58.8 52.4-126.3 29.1 28.8 33.2 37.6 46 43 A A S S- 0 0 26 59,-0.1 -1,-0.1 7,-0.1 9,-0.1 -0.970 95.6 -80.8-166.2 143.0 31.3 36.0 37.8 47 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.167 49.0 170.2 -51.8 138.0 33.6 38.0 35.4 48 45 A H > - 0 0 50 3,-0.4 3,-1.7 -4,-0.1 59,-0.0 -0.969 44.2-119.7-147.3 142.8 36.8 36.2 34.5 49 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.719 115.3 48.0 -62.4 -16.3 39.3 37.2 31.8 50 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.6 1,-0.0 67,-0.3 0.437 94.4 90.2 -99.0 1.6 38.7 33.9 30.0 51 48 A L < - 0 0 19 -3,-1.7 -3,-0.4 1,-0.2 3,-0.1 -0.870 45.6-178.0-104.7 117.1 34.9 34.0 30.1 52 49 A H S S+ 0 0 142 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.873 80.9 10.8 -71.8 -39.2 32.9 35.7 27.3 53 50 A R - 0 0 92 -7,-0.0 2,-0.3 -6,-0.0 -1,-0.2 -0.935 69.4-177.4-138.0 162.4 29.7 35.0 29.1 54 51 A Y - 0 0 71 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.956 36.4 -78.8-153.6 169.5 28.6 33.8 32.5 55 52 A Y - 0 0 1 -11,-3.9 2,-0.9 -2,-0.3 3,-0.1 -0.623 32.0-163.8 -81.1 118.2 25.6 32.9 34.7 56 53 A Q > - 0 0 60 -2,-0.5 3,-1.3 1,-0.2 4,-0.1 -0.826 7.8-178.8-104.9 94.3 23.7 35.9 36.2 57 54 A R G > S+ 0 0 50 -2,-0.9 3,-1.4 1,-0.3 6,-0.3 0.778 80.1 61.8 -60.0 -32.5 21.5 34.4 39.0 58 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.634 99.2 56.7 -77.9 -14.0 20.0 37.8 39.8 59 56 A L G < S+ 0 0 99 -3,-1.3 2,-0.5 -33,-0.0 -1,-0.3 0.393 94.5 84.6 -88.4 -1.1 18.6 37.9 36.2 60 57 A S < - 0 0 14 -3,-1.4 3,-0.2 -4,-0.1 -36,-0.1 -0.897 57.7-164.0-112.5 134.3 16.7 34.6 36.8 61 58 A S S S+ 0 0 104 -36,-2.1 -1,-0.1 -2,-0.5 -3,-0.0 0.539 91.0 53.6 -89.3 -9.4 13.4 34.4 38.5 62 59 A T S S+ 0 0 32 -37,-0.3 2,-0.3 -36,-0.1 -1,-0.2 0.482 77.7 118.5-104.0 -2.9 13.7 30.6 39.1 63 60 A Y - 0 0 50 -6,-0.3 2,-0.4 -3,-0.2 23,-0.2 -0.474 41.9-171.8 -63.4 124.2 17.0 30.7 40.9 64 61 A R E -H 85 0A 155 21,-2.3 21,-2.2 -2,-0.3 2,-0.2 -0.984 17.6-132.9-118.1 131.2 16.8 29.4 44.5 65 62 A D E -H 84 0A 82 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.515 11.3-163.8 -81.1 145.6 19.8 29.7 46.9 66 63 A L E - 0 0 84 17,-1.9 18,-0.2 2,-0.2 -1,-0.1 0.367 31.2-135.6-106.8 3.8 21.0 26.8 48.9 67 64 A R E + 0 0 224 16,-0.3 2,-0.3 1,-0.1 17,-0.1 0.841 66.8 113.1 54.7 43.1 23.1 29.1 51.2 68 65 A K E -H 83 0A 109 15,-0.5 15,-2.5 2,-0.0 -2,-0.2 -0.988 56.7-139.4-156.5 126.5 26.0 26.6 51.1 69 66 A G E -H 82 0A 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.392 15.6-164.5 -89.6 165.2 29.5 26.8 49.6 70 67 A V E -H 81 0A 12 11,-1.9 11,-2.0 -2,-0.1 2,-0.4 -0.994 12.3-158.9-152.7 146.8 31.5 24.2 47.7 71 68 A Y E -H 80 0A 88 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.973 12.2-175.5-122.2 137.1 35.0 23.4 46.6 72 69 A V E -H 79 0A 7 7,-2.4 7,-2.1 -2,-0.4 2,-0.3 -0.984 5.1-164.5-136.4 119.9 35.8 21.0 43.7 73 70 A P E -H 78 0A 45 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.844 9.0-174.6 -99.8 147.3 39.3 20.0 42.6 74 71 A Y - 0 0 41 3,-2.5 3,-0.3 -2,-0.3 -36,-0.0 -0.904 46.5 -91.1-131.3 160.5 40.2 18.3 39.2 75 72 A T S S+ 0 0 95 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.881 124.2 20.5 -31.4 -55.6 43.3 16.8 37.6 76 73 A Q S S- 0 0 101 1,-0.1 -1,-0.2 35,-0.0 2,-0.1 -0.930 126.7 -1.4-123.8 109.5 43.9 20.3 36.2 77 74 A G - 0 0 7 -2,-0.5 -3,-2.5 -3,-0.3 2,-0.3 -0.098 55.9-144.6 107.2 161.0 42.2 23.2 37.9 78 75 A K E -HI 73 109A 79 31,-1.6 31,-2.6 -5,-0.2 2,-0.3 -0.960 12.4-175.8-156.6 159.0 39.9 23.8 40.8 79 76 A W E -HI 72 108A 3 -7,-2.1 -7,-2.4 -2,-0.3 2,-0.3 -0.959 9.4-155.5-150.8 166.3 37.1 26.2 41.6 80 77 A E E +HI 71 107A 87 27,-2.5 27,-1.9 -2,-0.3 26,-1.7 -0.956 27.3 131.0-140.5 162.0 34.7 27.1 44.5 81 78 A G E -HI 70 105A 5 -11,-2.0 -11,-1.9 -2,-0.3 2,-0.5 -0.970 49.5 -54.2 178.0-166.3 31.3 28.8 44.5 82 79 A E E -HI 69 104A 71 22,-1.7 22,-2.7 -2,-0.3 2,-0.4 -0.823 39.5-135.2-105.1 129.3 27.7 28.8 45.7 83 80 A L E +HI 68 103A 5 -15,-2.5 -17,-1.9 -2,-0.5 -15,-0.5 -0.652 39.4 144.7 -77.6 132.1 25.3 26.0 45.4 84 81 A G E -HI 65 102A 0 18,-2.7 18,-3.2 -2,-0.4 2,-0.3 -0.817 40.2-118.6-138.1-171.2 21.8 26.9 44.2 85 82 A T E +HI 64 101A 18 -21,-2.2 -21,-2.3 16,-0.3 2,-0.3 -0.963 33.7 162.1-125.8 154.5 19.2 25.2 42.1 86 83 A D E - I 0 100A 0 14,-2.2 14,-2.7 -2,-0.3 2,-0.3 -0.980 43.7 -81.3-159.7 166.6 17.7 26.5 38.8 87 84 A L E - I 0 99A 54 -2,-0.3 -63,-3.1 12,-0.2 2,-0.4 -0.571 49.0-172.4 -73.3 129.9 15.7 25.4 35.7 88 85 A V E +DI 23 98A 2 10,-3.2 10,-2.8 -2,-0.3 2,-0.3 -0.969 10.4 174.7-130.2 138.9 17.9 23.9 33.0 89 86 A S E -DI 22 97A 32 -67,-2.3 -67,-2.8 -2,-0.4 8,-0.1 -0.973 25.7-136.5-139.5 162.0 17.4 22.8 29.4 90 87 A I > - 0 0 11 6,-0.5 3,-1.9 4,-0.5 6,-0.2 -0.917 10.8-158.6-116.3 102.4 19.3 21.4 26.5 91 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.885 95.3 31.1 -45.3 -52.1 18.4 23.1 23.1 92 89 A H T 3 S+ 0 0 81 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.304 115.9 69.5-106.1 46.9 19.8 20.1 21.0 93 90 A G S < S- 0 0 10 -3,-1.9 75,-0.1 1,-0.3 -87,-0.0 -0.571 103.6 -30.5-136.0-155.2 19.0 17.4 23.5 94 91 A P - 0 0 18 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.288 68.0-107.0 -70.2 152.9 15.8 16.0 24.7 95 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.429 79.1 103.5 -81.8 70.9 12.8 18.4 24.7 96 93 A V - 0 0 46 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.935 58.0-137.4-144.9 165.0 12.5 19.0 28.5 97 94 A T E - 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