==== 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/HYDROLASE INHIBITOR 07-OCT-09 3K5D . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1129 9 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 744 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 320 28.3 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 . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 130 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 2 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 . 12 12 2 14 15 8 3 0 0 0 0 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 6 0 0 0 0 0 0 0 0 0 3 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 0 128 0, 0.0 3,-0.4 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -28.7 -27.3 -0.9 17.3 2 47PA F >> + 0 0 52 1,-0.2 4,-1.4 2,-0.1 3,-1.4 0.423 360.0 92.0 -90.3 -8.6 -23.6 -0.4 18.1 3 48PA V G >4 S+ 0 0 104 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.912 82.5 59.1 -51.2 -43.6 -22.8 1.4 14.8 4 1 A E G 34 S+ 0 0 117 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.716 109.2 44.9 -61.4 -20.4 -23.5 4.7 16.5 5 2 A M G X4 S+ 0 0 10 -3,-1.4 3,-1.2 -4,-0.1 160,-0.6 0.671 86.9 106.2 -95.8 -21.7 -20.8 3.8 18.9 6 3 A V T << S+ 0 0 34 -4,-1.4 158,-0.1 -3,-0.6 -3,-0.0 -0.363 87.8 16.0 -61.2 136.3 -18.2 2.5 16.4 7 4 A D T 3 S+ 0 0 125 149,-0.1 -1,-0.2 1,-0.1 157,-0.2 0.733 83.2 132.2 73.2 26.2 -15.3 5.0 15.9 8 5 A N < + 0 0 15 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.335 49.0 81.0 -94.5 8.7 -16.1 7.0 19.1 9 6 A L E -AB 19 163A 2 154,-3.0 154,-2.1 10,-0.1 2,-0.3 -0.938 54.8-176.6-115.1 138.7 -12.5 7.2 20.5 10 7 A R E +A 18 0A 143 8,-2.1 8,-2.3 -2,-0.4 2,-0.2 -0.776 37.0 55.3-123.1 172.1 -9.8 9.5 19.4 11 8 A G E S-A 17 0A 23 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.587 71.5 -85.7 107.0-171.3 -6.1 10.0 20.3 12 9 A K E > -A 16 0A 82 4,-0.7 4,-0.9 -2,-0.2 3,-0.3 -0.748 34.3-101.4-128.3 179.8 -3.1 7.7 20.2 13 10 A S T 4 S+ 0 0 8 -2,-0.2 313,-0.2 1,-0.2 314,-0.1 0.780 116.1 64.2 -72.8 -27.5 -1.4 5.1 22.5 14 11 A G T 4 S+ 0 0 10 1,-0.2 -1,-0.2 1119,-0.1 209,-0.1 0.804 121.3 17.9 -66.7 -29.7 1.2 7.7 23.6 15 12 A Q T 4 S- 0 0 51 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.306 116.3-105.5-126.1 5.7 -1.4 9.9 25.2 16 13 A G E < -A 12 0A 3 -4,-0.9 -4,-0.7 17,-0.1 2,-0.4 -0.001 31.2 -82.2 92.6 162.1 -4.3 7.6 25.7 17 14 A Y E -A 11 0A 1 17,-0.4 17,-3.0 203,-0.3 2,-0.3 -0.879 43.8-166.4-106.1 136.1 -7.7 7.2 24.0 18 15 A Y E -AC 10 33A 15 -8,-2.3 -8,-2.1 -2,-0.4 2,-0.3 -0.882 11.6-154.9-124.0 157.6 -10.6 9.4 24.9 19 16 A V E -AC 9 32A 2 13,-2.8 13,-2.8 -2,-0.3 2,-0.3 -0.893 30.1-107.4-122.8 154.1 -14.4 9.4 24.4 20 17 A E E + C 0 31A 70 -12,-0.5 2,-0.3 -2,-0.3 72,-0.2 -0.645 43.3 168.5 -86.5 139.3 -16.7 12.4 24.4 21 18 A M E - C 0 30A 1 9,-2.6 9,-3.2 -2,-0.3 2,-0.4 -0.954 23.2-143.5-143.6 161.4 -19.0 13.0 27.4 22 19 A T E -DC 89 29A 22 67,-2.3 67,-2.2 -2,-0.3 2,-0.3 -0.988 15.1-176.7-129.4 142.3 -21.3 15.6 28.8 23 20 A V E > +DC 88 28A 4 5,-2.0 5,-2.3 -2,-0.4 65,-0.2 -0.973 43.1 16.7-133.5 149.8 -22.0 16.4 32.5 24 21 A G T 5S- 0 0 6 63,-1.7 36,-0.1 -2,-0.3 4,-0.1 -0.089 88.3 -47.8 88.4 174.9 -24.3 18.9 34.2 25 22 A S T 5S+ 0 0 30 1,-0.2 36,-2.2 2,-0.1 37,-0.2 -0.967 131.2 30.4-135.7 117.6 -27.3 20.9 33.2 26 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.566 121.1-101.2 -65.8 159.8 -27.1 22.4 30.7 27 24 A P T 5 - 0 0 94 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.225 31.7-155.0 -56.0 130.0 -24.7 19.7 29.3 28 25 A Q E < -C 23 0A 30 -5,-2.3 -5,-2.0 -4,-0.1 2,-0.4 -0.946 14.3-137.3-104.9 126.3 -21.0 20.5 29.4 29 26 A T E +C 22 0A 51 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.665 30.9 165.2 -84.8 132.8 -19.0 18.6 26.8 30 27 A L E -C 21 0A 3 -9,-3.2 -9,-2.6 -2,-0.4 2,-0.6 -0.993 37.9-120.5-143.2 149.1 -15.6 17.2 27.9 31 28 A N E -C 20 0A 4 -2,-0.3 88,-2.8 -11,-0.2 89,-0.8 -0.831 33.1-164.1 -88.9 119.0 -13.1 14.6 26.5 32 29 A I E -Ce 19 120A 1 -13,-2.8 -13,-2.8 -2,-0.6 89,-0.3 -0.880 16.0-126.0-110.5 132.3 -12.7 11.8 29.0 33 30 A L E -Ce 18 121A 1 87,-3.1 89,-2.6 -2,-0.4 2,-0.8 -0.527 20.9-127.2 -76.2 137.9 -9.8 9.3 28.9 34 31 A V E + e 0 122A 1 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.4 -0.781 35.1 173.4 -91.9 109.4 -10.7 5.6 28.8 35 32 A D E > + e 0 123A 0 87,-2.0 89,-2.5 -2,-0.8 3,-0.7 -0.939 22.0 178.4-125.0 109.4 -8.8 3.9 31.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.357 79.5 68.9 -88.4 5.8 -9.5 0.2 32.5 37 34 A G T 3 S+ 0 0 8 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.296 100.2 41.5-108.4 8.8 -6.8 0.4 35.2 38 35 A S < - 0 0 8 -3,-0.7 87,-2.5 84,-0.2 86,-0.2 -0.854 62.1-146.0-141.5 178.9 -8.6 2.7 37.7 39 36 A S + 0 0 2 90,-0.4 2,-0.5 -2,-0.3 100,-0.2 0.151 62.4 101.6-137.5 16.6 -12.1 3.1 39.0 40 37 A N - 0 0 6 98,-0.1 2,-0.7 89,-0.1 83,-0.2 -0.928 55.7-149.1-114.0 127.8 -12.5 6.8 39.6 41 38 A F + 0 0 10 -2,-0.5 62,-2.5 81,-0.2 2,-0.3 -0.826 34.1 161.6 -89.8 115.4 -14.4 9.2 37.3 42 39 A A E -fG 103 121A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.994 19.5-173.0-140.0 145.6 -12.8 12.6 37.5 43 40 A V E -fG 104 120A 0 60,-2.2 62,-2.6 -2,-0.3 77,-0.3 -0.967 39.7 -93.6-133.4 150.0 -12.7 15.8 35.4 44 41 A G E -f 105 0A 0 75,-3.0 11,-2.8 -2,-0.3 62,-0.1 -0.451 37.9-179.8 -60.1 129.2 -10.7 19.0 35.6 45 42 A A + 0 0 13 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.193 61.7 41.2-118.4 12.9 -12.8 21.4 37.6 46 43 A A S S- 0 0 33 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.990 96.3 -76.1-157.7 153.0 -10.5 24.4 37.5 47 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.083 49.6 170.6 -53.9 154.9 -8.1 26.2 35.0 48 45 A H > - 0 0 59 3,-0.4 3,-1.7 -4,-0.1 -4,-0.0 -0.941 45.3-111.9-166.1 144.3 -4.8 24.5 34.3 49 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.795 118.1 42.6 -53.5 -30.4 -2.0 25.2 31.7 50 47 A F T 3 S+ 0 0 73 64,-0.1 2,-0.4 65,-0.0 66,-0.4 0.419 97.0 90.2-101.5 -0.1 -2.8 21.9 29.9 51 48 A L < - 0 0 20 -3,-1.7 -3,-0.4 1,-0.2 3,-0.1 -0.824 47.0-172.8-101.3 136.8 -6.6 22.1 29.9 52 49 A H S S- 0 0 136 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.884 77.5 -0.7 -87.6 -47.1 -8.8 23.7 27.2 53 50 A R S S- 0 0 86 -7,-0.0 2,-0.3 -6,-0.0 -1,-0.3 -0.810 70.1-167.8-132.6 174.0 -12.1 23.5 29.0 54 51 A Y - 0 0 65 -2,-0.3 2,-0.2 -9,-0.1 -9,-0.2 -0.992 32.7 -78.9-161.7 165.7 -13.3 22.1 32.3 55 52 A Y - 0 0 2 -11,-2.8 2,-0.6 -2,-0.3 3,-0.1 -0.487 35.5-163.9 -69.6 130.2 -16.2 21.1 34.4 56 53 A Q > - 0 0 59 -2,-0.2 3,-2.3 1,-0.1 4,-0.1 -0.838 10.0-176.7-120.3 93.9 -18.0 24.0 36.1 57 54 A R G > S+ 0 0 48 -2,-0.6 3,-1.6 1,-0.3 6,-0.3 0.781 80.5 70.7 -59.7 -26.9 -20.2 22.8 38.9 58 55 A Q G 3 S+ 0 0 163 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.557 100.1 47.7 -67.7 -7.2 -21.4 26.4 39.4 59 56 A L G < S+ 0 0 96 -3,-2.3 2,-0.6 -33,-0.1 -1,-0.3 0.255 91.2 91.9-117.9 10.2 -23.3 26.1 36.1 60 57 A S X - 0 0 13 -3,-1.6 3,-1.1 -36,-0.1 -36,-0.1 -0.927 53.0-164.7-112.1 119.0 -25.0 22.8 36.6 61 58 A S T 3 S+ 0 0 107 -36,-2.2 -1,-0.1 -2,-0.6 -4,-0.0 0.471 93.6 51.8 -76.5 -0.2 -28.5 22.8 38.1 62 59 A T T 3 S+ 0 0 27 -37,-0.2 -1,-0.2 25,-0.1 2,-0.2 0.376 78.9 119.7-116.5 -0.2 -28.1 19.0 38.8 63 60 A Y < - 0 0 52 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.472 41.9-167.5 -68.2 134.1 -24.7 19.1 40.6 64 61 A R E -H 85 0A 147 21,-2.5 21,-2.2 -2,-0.2 2,-0.4 -0.991 14.9-137.7-125.9 125.9 -24.8 17.7 44.2 65 62 A D E -H 84 0A 77 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.664 9.5-166.3 -81.9 130.0 -21.9 18.2 46.5 66 63 A L E - 0 0 63 17,-1.0 18,-0.2 -2,-0.4 -1,-0.1 0.495 31.2-133.4 -92.1 -6.2 -21.0 15.1 48.6 67 64 A R E + 0 0 222 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.889 65.6 117.5 54.1 44.6 -18.8 17.2 51.0 68 65 A K E - 0 0 82 15,-0.2 15,-3.0 862,-0.1 -1,-0.2 -0.993 57.0-137.4-140.3 133.4 -15.9 14.7 50.8 69 66 A G E -H 82 0A 31 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.422 21.8-164.5 -81.2 164.1 -12.4 15.1 49.5 70 67 A V E -H 81 0A 3 11,-2.5 11,-2.6 -2,-0.1 2,-0.4 -0.995 10.8-167.9-152.3 152.6 -10.7 12.5 47.4 71 68 A Y E -H 80 0A 22 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 2.2-170.0-144.6 136.8 -7.2 11.7 46.3 72 69 A V E -H 79 0A 7 7,-2.0 7,-1.8 -2,-0.4 2,-0.4 -0.969 3.7-164.5-136.4 120.8 -6.0 9.3 43.6 73 70 A P E -H 78 0A 38 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.861 10.4-171.7 -94.9 133.5 -2.3 8.1 43.0 74 71 A Y - 0 0 29 3,-2.5 3,-0.2 -2,-0.4 -36,-0.0 -0.753 46.8 -93.9-113.9 169.0 -1.4 6.4 39.7 75 72 A T S S+ 0 0 67 -2,-0.3 2,-0.4 1,-0.2 3,-0.1 0.883 122.6 14.0 -46.6 -39.9 1.8 4.7 38.6 76 73 A Q S S+ 0 0 97 1,-0.1 -1,-0.2 35,-0.0 34,-0.1 -0.991 125.1 14.0-136.8 132.6 2.5 8.2 37.2 77 74 A G - 0 0 9 -2,-0.4 -3,-2.5 -3,-0.2 2,-0.3 0.135 58.2-160.2 87.5 153.6 0.5 11.3 38.0 78 75 A K E -HI 73 109A 36 31,-1.7 31,-2.7 -5,-0.2 2,-0.3 -0.972 2.0-160.4-163.9 159.3 -2.0 12.0 40.8 79 76 A W E -HI 72 108A 0 -7,-1.8 -7,-2.0 -2,-0.3 2,-0.4 -0.998 11.0-144.4-149.4 149.8 -4.8 14.5 41.6 80 77 A E E +HI 71 107A 13 27,-2.9 26,-2.4 -2,-0.3 27,-2.1 -0.890 34.5 146.6-107.1 146.9 -6.8 15.9 44.5 81 78 A G E -HI 70 105A 4 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.4 -0.945 43.1-100.4-160.7-177.0 -10.5 16.7 44.2 82 79 A E E -HI 69 104A 74 22,-1.4 22,-2.2 -2,-0.3 -13,-0.2 -0.975 35.2-126.0-121.1 132.0 -13.9 16.9 45.9 83 80 A L E + 0 0 2 -15,-3.0 -17,-1.0 -2,-0.4 -16,-0.5 -0.020 42.2 135.0 -69.4 175.0 -16.6 14.3 45.4 84 81 A G E -H 65 0A 0 -19,-0.3 18,-3.4 -18,-0.2 2,-0.3 -0.821 41.4-111.0 155.3 161.0 -20.2 15.0 44.2 85 82 A T E +HJ 64 101A 16 -21,-2.2 -21,-2.5 16,-0.2 2,-0.3 -0.811 32.9 156.6-120.8 163.4 -22.7 13.6 41.8 86 83 A D E - 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