==== 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-JAN-12 4D88 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16626.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 30.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 0.5 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 . 46 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0 0 0 0 1 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 . 3 4 2 3 3 4 0 1 0 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 -2 A S >> 0 0 90 0, 0.0 3,-1.2 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 139.5 1.5 77.5 26.7 2 -1 A F H >> + 0 0 70 1,-0.3 3,-1.5 2,-0.2 4,-1.1 0.873 360.0 61.3 -59.7 -38.8 3.4 77.7 23.3 3 0 A V H 34 S+ 0 0 106 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.790 102.3 53.7 -58.6 -26.9 2.4 81.3 22.9 4 1 A E H <4 S+ 0 0 126 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.683 107.6 50.7 -79.8 -19.2 4.3 82.0 26.1 5 2 A M H X< S+ 0 0 4 -3,-1.5 3,-1.0 -4,-0.6 160,-0.6 0.600 83.3 113.6 -94.9 -15.0 7.4 80.3 24.7 6 3 A V T 3< S+ 0 0 43 -4,-1.1 158,-0.1 1,-0.2 -3,-0.0 -0.298 82.4 12.6 -61.5 140.2 7.5 82.3 21.4 7 4 A D T 3 S+ 0 0 120 149,-0.1 -1,-0.2 1,-0.1 157,-0.2 0.832 82.0 135.3 63.3 35.5 10.4 84.6 21.0 8 5 A N < + 0 0 19 -3,-1.0 12,-0.5 84,-0.1 2,-0.3 0.369 49.8 82.3 -94.6 4.4 12.4 83.1 23.9 9 6 A L E +AB 19 163A 2 154,-2.4 154,-1.1 10,-0.1 2,-0.3 -0.849 51.6 179.4-108.6 148.1 15.6 83.0 21.9 10 7 A R E +A 18 0A 155 8,-1.9 8,-2.7 -2,-0.3 2,-0.2 -0.881 35.0 65.3-131.3 167.9 18.2 85.6 21.3 11 8 A G E -A 17 0A 22 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.588 65.0 -90.5 117.5-178.5 21.5 85.6 19.4 12 9 A K E > -A 16 0A 87 4,-1.1 4,-1.4 -2,-0.2 3,-0.1 -0.849 33.0-107.5-130.5 167.0 23.0 85.2 15.9 13 10 A S T 4 S+ 0 0 11 -2,-0.3 313,-0.2 1,-0.2 4,-0.1 0.899 117.4 54.9 -61.1 -40.2 24.2 82.3 13.9 14 11 A G T 4 S+ 0 0 23 1,-0.2 -1,-0.2 285,-0.2 209,-0.2 0.822 124.3 22.1 -67.8 -34.4 27.8 83.4 14.3 15 12 A Q T 4 S- 0 0 83 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.290 116.8-111.9-116.5 8.1 27.7 83.5 18.0 16 13 A G E < -A 12 0A 7 -4,-1.4 -4,-1.1 -3,-0.1 2,-0.4 0.034 24.0 -82.3 93.2 164.1 24.8 81.2 18.6 17 14 A Y E -A 11 0A 2 17,-0.3 17,-2.8 203,-0.3 2,-0.3 -0.909 44.7-169.7-108.7 137.3 21.3 81.3 19.9 18 15 A Y E -AC 10 33A 11 -8,-2.7 -8,-1.9 -2,-0.4 2,-0.3 -0.924 13.2-155.3-131.6 155.4 20.6 81.1 23.6 19 16 A V E -AC 9 32A 0 13,-2.4 13,-2.9 -2,-0.3 2,-0.4 -0.897 29.8-107.8-122.8 151.6 17.6 80.7 26.0 20 17 A E E + C 0 31A 64 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.650 45.6 164.8 -80.4 133.7 17.3 81.9 29.6 21 18 A M E - C 0 30A 2 9,-2.8 9,-2.6 -2,-0.4 2,-0.4 -0.888 25.1-137.9-134.4 168.5 17.4 79.2 32.2 22 19 A T E -DC 89 29A 16 67,-2.4 67,-2.0 -2,-0.3 2,-0.4 -0.979 12.5-167.8-126.9 151.5 17.8 79.0 35.9 23 20 A V E > +DC 88 28A 2 5,-2.1 5,-2.4 -2,-0.4 65,-0.2 -0.986 47.6 8.9-131.8 144.8 19.9 76.6 38.1 24 21 A G T 5S- 0 0 4 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.012 88.6 -47.9 86.5 173.3 19.9 76.1 41.8 25 22 A S T 5S+ 0 0 26 2,-0.1 36,-2.0 1,-0.1 37,-0.4 -0.988 130.2 31.1-132.0 121.5 17.7 77.2 44.8 26 23 A P T 5S- 0 0 98 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.630 121.3-102.4 -63.7 161.3 17.1 80.0 44.9 27 24 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.297 30.0-154.2 -64.5 135.3 17.2 80.1 41.1 28 25 A Q E < -C 23 0A 30 -5,-2.4 -5,-2.1 -4,-0.1 2,-0.3 -0.950 17.7-135.2-106.5 123.1 20.3 81.6 39.5 29 26 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.605 32.3 163.3 -83.9 133.9 19.5 83.0 36.0 30 27 A L E -C 21 0A 4 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.4 -0.983 37.3-121.2-143.0 152.3 21.9 82.3 33.2 31 28 A N E -C 20 0A 17 -2,-0.3 88,-3.1 -11,-0.2 89,-0.6 -0.842 34.1-160.6 -93.5 134.9 21.8 82.5 29.4 32 29 A I E -Ce 19 120A 1 -13,-2.9 -13,-2.4 -2,-0.4 89,-0.3 -0.962 17.3-122.1-129.2 127.1 22.4 79.1 27.8 33 30 A L E -Ce 18 121A 13 87,-3.0 89,-3.5 -2,-0.4 2,-0.7 -0.432 25.3-132.3 -65.0 130.4 23.4 78.2 24.2 34 31 A V E + e 0 122A 2 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.3 -0.771 32.4 177.8 -88.4 113.9 21.0 75.9 22.5 35 32 A D E > + e 0 123A 7 87,-2.3 89,-2.6 -2,-0.7 3,-0.9 -0.889 26.6 174.6-128.7 102.8 23.0 73.1 20.9 36 33 A T T 3 S+ 0 0 1 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.502 80.0 73.4 -79.4 -1.5 21.4 70.1 19.1 37 34 A G T 3 S+ 0 0 11 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.299 101.2 30.7 -97.0 8.4 25.0 69.1 18.3 38 35 A S < - 0 0 12 -3,-0.9 87,-2.9 84,-0.2 92,-0.1 -0.926 62.4-139.2-153.1 179.3 25.9 67.8 21.7 39 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.253 64.0 99.4-134.0 11.0 24.4 66.2 24.8 40 37 A N - 0 0 4 98,-0.1 83,-1.2 89,-0.1 2,-0.6 -0.875 56.4-146.8-103.6 135.4 25.9 67.8 27.9 41 38 A F E +F 122 0A 8 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.898 34.9 164.5 -92.8 119.8 24.4 70.5 30.0 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.4 -0.999 17.9-171.7-143.4 140.8 27.2 72.7 31.3 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-3.0 -2,-0.3 77,-0.3 -0.979 37.1 -97.8-133.2 144.1 27.5 76.1 32.8 44 41 A G E + g 0 105A 0 75,-3.3 11,-2.9 -2,-0.4 62,-0.1 -0.392 40.5 174.1 -52.2 132.5 30.4 78.4 33.7 45 42 A A + 0 0 11 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.203 58.6 46.6-132.0 10.4 31.0 77.9 37.4 46 43 A A S S- 0 0 31 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.983 98.0 -77.4-149.4 155.4 34.1 80.0 38.0 47 44 A P + 0 0 104 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.189 49.9 171.6 -57.5 145.1 35.2 83.5 37.0 48 45 A H > - 0 0 54 3,-0.3 3,-2.0 -4,-0.1 59,-0.0 -0.975 43.3-116.1-153.1 145.2 36.3 83.9 33.4 49 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.777 116.0 45.6 -57.1 -26.6 37.1 87.1 31.4 50 47 A F T 3 S+ 0 0 81 64,-0.1 2,-0.5 62,-0.0 65,-0.3 0.358 92.9 96.5-100.7 4.3 34.2 86.5 29.0 51 48 A L < - 0 0 21 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.857 49.1-169.1-102.4 124.2 31.6 85.6 31.6 52 49 A H S S- 0 0 132 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.811 80.4 -11.6 -70.6 -31.6 29.1 88.3 32.9 53 50 A R - 0 0 88 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.947 67.7-156.5-160.6 166.9 28.0 85.9 35.6 54 51 A Y - 0 0 74 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.984 33.7 -80.0-154.4 165.1 28.4 82.2 36.6 55 52 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.523 36.1-161.7 -67.7 119.9 26.8 79.3 38.6 56 53 A Q > - 0 0 70 -2,-0.4 3,-1.5 1,-0.2 4,-0.1 -0.867 6.8-174.5-107.9 98.1 27.7 79.7 42.3 57 54 A R G > S+ 0 0 55 -2,-0.8 3,-1.8 1,-0.3 6,-0.3 0.804 78.8 65.5 -65.7 -32.0 27.1 76.2 43.8 58 55 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.727 99.8 54.6 -62.8 -21.1 27.8 77.3 47.3 59 56 A L G < S+ 0 0 99 -3,-1.5 2,-0.6 1,-0.1 -1,-0.3 0.392 91.6 84.7 -94.8 3.0 24.6 79.5 47.1 60 57 A S X - 0 0 8 -3,-1.8 3,-1.1 -4,-0.1 -36,-0.1 -0.917 54.9-169.2-109.7 114.8 22.4 76.6 46.0 61 58 A S T 3 S+ 0 0 110 -36,-2.0 -1,-0.1 -2,-0.6 -3,-0.0 0.548 88.9 55.8 -77.1 -6.2 20.9 74.6 48.9 62 59 A T T 3 S+ 0 0 34 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.392 79.4 117.6-105.3 1.1 19.7 72.0 46.4 63 60 A Y < - 0 0 57 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.461 44.6-165.7 -68.9 136.1 23.0 71.3 44.8 64 61 A R E -H 85 0A 137 21,-2.5 21,-2.2 -2,-0.2 2,-0.4 -0.988 14.8-137.1-125.0 125.0 24.4 67.8 45.1 65 62 A D E -H 84 0A 62 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.636 9.5-165.6 -78.5 126.9 28.1 67.0 44.3 66 63 A L E - 0 0 43 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.515 29.9-136.9 -89.8 -6.6 28.6 63.8 42.2 67 64 A R E + 0 0 192 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.715 66.9 110.1 62.1 22.9 32.3 63.9 43.1 68 65 A K E -H 83 0A 136 15,-0.5 15,-2.8 2,-0.0 2,-0.2 -0.919 58.9-135.7-125.5 153.1 33.2 63.0 39.5 69 66 A G E -H 82 0A 42 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.620 13.6-161.2-105.3 167.3 34.8 65.1 36.8 70 67 A V E -H 81 0A 3 11,-2.2 11,-2.4 -2,-0.2 2,-0.4 -0.997 5.5-164.3-149.8 145.7 34.0 65.6 33.1 71 68 A Y E -H 80 0A 96 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 3.9-170.6-132.2 131.0 35.9 66.8 30.0 72 69 A V E -H 79 0A 9 7,-2.4 7,-1.5 -2,-0.4 2,-0.6 -0.931 2.5-169.8-127.9 110.2 34.3 67.8 26.7 73 70 A P E -H 78 0A 45 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.872 11.7-171.9 -92.2 114.9 36.4 68.5 23.5 74 71 A Y - 0 0 56 3,-2.4 3,-0.2 -2,-0.6 -36,-0.0 -0.344 47.0 -87.7 -89.7-178.3 34.3 70.1 20.7 75 72 A T S S+ 0 0 102 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.940 122.3 9.9 -57.0 -48.7 35.6 70.6 17.2 76 73 A Q S S+ 0 0 126 1,-0.0 -1,-0.3 34,-0.0 34,-0.0 -0.996 126.1 22.5-125.0 138.5 36.8 74.0 18.4 77 74 A G - 0 0 14 -2,-0.4 -3,-2.4 -3,-0.2 2,-0.3 0.213 59.3-161.8 90.2 147.5 36.8 74.8 22.1 78 75 A K E -HI 73 109A 87 31,-1.7 31,-2.5 -5,-0.2 2,-0.3 -0.983 4.4-166.1-156.8 159.5 36.8 72.6 25.2 79 76 A W E -HI 72 108A 2 -7,-1.5 -7,-2.4 -2,-0.3 2,-0.3 -0.984 8.4-152.5-145.0 159.3 36.0 72.7 28.9 80 77 A E E +HI 71 107A 95 27,-2.7 26,-2.2 -2,-0.3 27,-1.8 -0.959 29.3 148.1-125.4 150.1 36.5 70.7 32.0 81 78 A G E -HI 70 105A 6 -11,-2.4 -11,-2.2 -2,-0.3 2,-0.4 -0.941 43.5 -87.7-162.4-176.0 34.3 70.7 35.1 82 79 A E E -HI 69 104A 51 22,-2.1 22,-2.9 -2,-0.3 2,-0.2 -0.917 38.3-127.7-110.7 135.6 32.8 68.9 38.0 83 80 A L E +HI 68 103A 5 -15,-2.8 -17,-2.1 -2,-0.4 -16,-0.5 -0.559 42.2 139.1 -83.1 141.3 29.5 66.9 37.7 84 81 A G E -HI 65 102A 1 18,-1.6 18,-2.9 -19,-0.2 2,-0.3 -0.920 40.7-117.3-156.0-179.2 26.6 67.5 40.1 85 82 A T E +HI 64 101A 22 -21,-2.2 -21,-2.5 -2,-0.3 2,-0.3 -0.964 35.6 150.6-126.9 154.2 22.8 67.7 40.0 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.3 -2,-0.3 2,-0.3 -0.955 50.0 -68.0-164.1 176.0 20.5 70.6 40.9 87 84 A L E - I 0 99A 48 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.604 48.2-170.3 -82.4 135.5 17.2 72.1 40.1 88 85 A V E +DI 23 98A 1 10,-3.2 10,-2.3 -2,-0.3 2,-0.3 -0.977 7.6 174.5-130.8 136.8 16.8 73.5 36.6 89 86 A S E -DI 22 97A 24 -67,-2.0 -67,-2.4 -2,-0.4 8,-0.1 -0.943 27.1-142.6-138.0 160.3 14.0 75.6 35.0 90 87 A I > - 0 0 7 6,-0.6 3,-2.5 4,-0.5 6,-0.2 -0.897 14.3-161.4-122.8 100.0 13.3 77.5 31.8 91 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.850 92.9 32.8 -52.5 -41.4 11.4 80.7 32.7 92 89 A H T 3 S+ 0 0 101 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.012 117.5 65.1-107.0 26.6 10.0 81.2 29.1 93 90 A G S < S- 0 0 9 -3,-2.5 73,-0.1 1,-0.4 -87,-0.1 -0.221 103.9 -18.1-116.7-146.4 9.8 77.5 28.4 94 91 A P - 0 0 19 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.225 69.0-110.9 -60.3 151.7 7.6 74.8 29.9 95 92 A N S S+ 0 0 159 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.438 82.4 95.2 -86.5 65.2 6.0 75.5 33.3 96 93 A V - 0 0 44 -2,-1.9 -6,-0.6 -6,-0.2 2,-0.4 -0.971 58.9-144.0-149.8 158.9 8.1 73.0 35.2 97 94 A T E - 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