==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-12 4I0E . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO,E.BRECHT . 393 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 29.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 54 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 4 1 0 0 1 0 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 . 2 4 1 3 3 5 0 1 0 0 1 0 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 58 A G 0 0 41 0, 0.0 95,-0.2 0, 0.0 92,-0.1 0.000 360.0 360.0 360.0 67.8 13.8 -11.2 36.5 2 59 A S > - 0 0 58 1,-0.1 4,-1.4 93,-0.1 5,-0.1 -0.067 360.0-106.3 -74.6 175.3 14.9 -14.6 37.9 3 60 A F H > S+ 0 0 72 2,-0.2 4,-1.5 1,-0.2 3,-0.2 0.925 132.1 50.7 -70.5 -39.9 15.6 -17.6 35.8 4 61 A V H 4 S+ 0 0 109 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.887 107.8 52.9 -55.0 -38.5 12.3 -18.8 37.3 5 62 A E H 4 S+ 0 0 105 1,-0.2 -1,-0.2 4,-0.0 -2,-0.2 0.843 112.6 45.9 -60.0 -32.3 11.0 -15.3 36.1 6 63 A M H >< S+ 0 0 4 -4,-1.4 3,-1.2 -3,-0.2 163,-0.7 0.630 86.3 108.3 -89.4 -12.1 12.3 -16.2 32.6 7 64 A V T 3< S+ 0 0 53 -4,-1.5 161,-0.1 -3,-0.3 -5,-0.0 -0.458 89.3 8.6 -69.3 134.6 11.0 -19.8 32.3 8 65 A D T 3 S+ 0 0 84 -2,-0.2 160,-0.3 149,-0.1 -1,-0.3 0.766 83.4 137.1 68.8 31.7 8.1 -20.2 29.9 9 66 A N < + 0 0 16 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.469 50.1 79.9 -89.5 3.9 8.5 -16.7 28.5 10 67 A L E +AB 20 167A 0 157,-2.9 157,-1.5 147,-0.1 2,-0.3 -0.885 50.3 170.4-110.4 145.2 8.1 -17.7 24.9 11 68 A R E +AB 19 166A 110 8,-2.0 8,-3.4 -2,-0.4 2,-0.3 -0.925 8.3 146.7-133.3 165.8 5.0 -18.5 22.9 12 69 A G E - B 0 165A 6 153,-2.1 153,-2.5 -2,-0.3 2,-0.4 -0.976 42.7 -94.7-169.1-177.7 4.2 -19.2 19.2 13 70 A K E > - B 0 164A 67 4,-0.4 3,-2.7 -2,-0.3 151,-0.2 -0.941 59.6 -86.1-105.7 138.4 2.2 -20.9 16.5 14 71 A S T 3 S+ 0 0 24 149,-3.2 213,-0.0 -2,-0.4 150,-0.0 -0.078 114.9 2.7 -43.4 113.7 3.6 -24.2 14.9 15 72 A G T 3 S+ 0 0 37 211,-0.1 -1,-0.3 212,-0.1 212,-0.1 0.711 114.4 88.1 77.3 17.6 6.0 -23.1 12.0 16 73 A Q S < S- 0 0 40 -3,-2.7 -2,-0.2 1,-0.3 -3,-0.1 0.065 91.8-117.7-133.4 21.0 5.5 -19.4 12.7 17 74 A G - 0 0 17 -4,-0.2 -4,-0.4 -5,-0.1 2,-0.4 -0.044 27.4 -68.0 85.3 179.4 8.3 -19.0 15.3 18 75 A Y - 0 0 7 206,-0.4 17,-3.0 17,-0.4 2,-0.3 -0.968 42.6-167.4-117.4 135.8 8.7 -18.1 18.9 19 76 A Y E -AC 11 34A 34 -8,-3.4 -8,-2.0 -2,-0.4 2,-0.4 -0.888 8.8-155.3-128.2 154.6 8.2 -14.7 20.4 20 77 A V E -AC 10 33A 2 13,-2.9 13,-2.8 -2,-0.3 2,-0.3 -0.915 29.1-107.7-124.9 144.7 8.9 -12.9 23.7 21 78 A E E + C 0 32A 62 -12,-0.6 72,-0.4 -2,-0.4 2,-0.3 -0.575 41.7 175.2 -73.4 131.2 7.1 -10.0 25.3 22 79 A M E - C 0 31A 0 9,-2.5 9,-2.4 -2,-0.3 2,-0.5 -0.974 23.2-140.4-133.0 156.3 9.0 -6.7 25.2 23 80 A T E -DC 90 30A 25 67,-3.2 67,-2.6 -2,-0.3 2,-0.4 -0.957 19.0-174.9-116.9 129.3 8.2 -3.1 26.2 24 81 A V E > +DC 89 29A 0 5,-2.2 5,-2.7 -2,-0.5 65,-0.2 -0.980 44.8 5.0-121.5 137.1 9.3 -0.2 24.1 25 82 A G T 5S- 0 0 9 63,-2.3 36,-0.1 -2,-0.4 62,-0.1 -0.040 86.5 -56.6 89.9 176.3 8.9 3.5 24.9 26 83 A S T 5S+ 0 0 47 2,-0.2 36,-3.1 1,-0.1 37,-0.5 -0.990 126.3 37.2-141.9 119.7 7.7 5.5 27.8 27 84 A P T 5S- 0 0 88 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.695 121.6-100.5 -59.4 157.5 4.9 5.0 28.7 28 85 A P T 5 - 0 0 92 0, 0.0 2,-0.7 0, 0.0 -3,-0.2 -0.350 32.9-162.1 -70.2 115.1 5.5 1.3 28.0 29 86 A Q E < -C 24 0A 26 -5,-2.7 -5,-2.2 -2,-0.3 2,-0.4 -0.859 15.0-147.1 -88.2 118.8 4.1 -0.2 24.8 30 87 A T E +C 23 0A 56 -2,-0.7 2,-0.3 -7,-0.2 -7,-0.2 -0.702 25.1 167.7 -85.9 129.7 4.0 -4.0 25.1 31 88 A L E -C 22 0A 3 -9,-2.4 -9,-2.5 -2,-0.4 2,-0.6 -0.978 37.7-117.9-136.3 152.4 4.5 -6.1 21.9 32 89 A N E -C 21 0A 18 -2,-0.3 88,-3.4 -11,-0.2 89,-0.8 -0.846 36.1-165.5 -89.7 125.4 5.2 -9.7 21.0 33 90 A I E -Ce 20 121A 0 -13,-2.8 -13,-2.9 -2,-0.6 89,-0.2 -0.928 18.7-124.4-121.1 126.0 8.6 -10.0 19.4 34 91 A L E -Ce 19 122A 16 87,-2.9 89,-3.3 -2,-0.5 2,-0.7 -0.462 23.0-129.7 -63.1 134.7 10.0 -13.0 17.4 35 92 A V E - e 0 123A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.801 32.2-178.3 -88.2 116.9 13.3 -14.3 18.8 36 93 A D E > + e 0 124A 10 87,-3.1 89,-2.4 -2,-0.7 3,-1.0 -0.907 22.0 176.2-126.0 100.0 15.6 -14.5 15.7 37 94 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.4 1,-0.2 185,-0.2 0.458 79.0 69.5 -84.5 -1.0 19.2 -15.8 16.1 38 95 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.418 101.6 34.9 -98.0 5.7 19.6 -15.5 12.4 39 96 A S < - 0 0 17 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.910 63.8-140.6-145.2-177.7 19.6 -11.8 12.0 40 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.247 62.2 100.0-137.5 4.8 20.8 -8.8 13.9 41 98 A N - 0 0 10 98,-0.1 83,-1.2 89,-0.1 2,-0.7 -0.862 58.2-143.0 -96.4 135.6 18.1 -5.9 13.7 42 99 A F E +F 123 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.881 38.3 169.5 -89.7 115.4 15.6 -5.1 16.4 43 100 A A E -Fg 122 104A 0 79,-2.3 79,-3.3 -2,-0.7 2,-0.4 -0.999 17.2-172.1-134.9 137.3 12.5 -4.2 14.2 44 101 A V E -Fg 121 105A 0 60,-2.7 62,-3.1 -2,-0.4 77,-0.3 -0.987 33.9-107.6-131.8 128.8 8.9 -3.6 15.0 45 102 A G E + g 0 106A 2 75,-3.3 11,-3.1 -2,-0.4 62,-0.1 -0.325 38.4 176.6 -46.6 133.9 5.8 -3.0 12.9 46 103 A A + 0 0 11 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.003 54.3 48.5-141.7 26.5 5.0 0.7 13.3 47 104 A A S S- 0 0 33 7,-0.1 9,-0.1 59,-0.1 -1,-0.1 -0.939 98.1 -69.7-163.1 156.0 2.0 1.3 10.9 48 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.141 49.3 178.1 -57.0 148.8 -1.4 -0.4 10.3 49 106 A H > - 0 0 43 3,-0.4 3,-2.5 1,-0.1 59,-0.0 -0.955 39.2-122.2-150.5 134.8 -1.3 -3.8 8.7 50 107 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.814 115.3 43.2 -40.7 -39.4 -4.2 -6.1 7.8 51 108 A F T 3 S+ 0 0 88 62,-0.1 2,-0.4 -3,-0.1 63,-0.2 0.308 104.8 73.6 -98.5 6.5 -2.5 -8.9 10.0 52 109 A L < + 0 0 20 -3,-2.5 -3,-0.4 1,-0.1 3,-0.1 -0.914 45.5 179.4-109.4 149.9 -1.5 -6.7 12.9 53 110 A H S S+ 0 0 150 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.615 78.0 33.8-114.9 -21.1 -3.8 -5.4 15.5 54 111 A R + 0 0 73 -7,-0.0 2,-0.3 -5,-0.0 -1,-0.2 -0.892 66.0 167.9-117.2 161.1 -1.1 -3.6 17.5 55 112 A Y - 0 0 56 -2,-0.3 2,-0.6 -3,-0.1 -9,-0.3 -0.962 44.8 -81.0-158.4 169.1 2.1 -1.9 16.5 56 113 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.718 38.3-157.5 -78.7 120.5 4.8 0.4 17.8 57 114 A Q > - 0 0 61 -2,-0.6 3,-2.1 1,-0.2 4,-0.5 -0.817 6.2-168.0-102.2 96.2 3.5 4.0 17.8 58 115 A R G > S+ 0 0 57 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.830 85.1 61.2 -48.3 -40.2 6.6 6.2 17.8 59 116 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.673 98.6 56.0 -68.9 -19.3 4.5 9.3 18.5 60 117 A L G < S+ 0 0 89 -3,-2.1 2,-0.7 1,-0.0 -1,-0.3 0.514 89.6 89.2 -86.8 -4.6 3.2 7.9 21.8 61 118 A S X - 0 0 10 -3,-1.4 3,-0.8 -4,-0.5 -36,-0.1 -0.843 54.4-169.0-101.0 111.3 6.8 7.4 23.2 62 119 A S T 3 S+ 0 0 98 -36,-3.1 -1,-0.1 -2,-0.7 -3,-0.0 0.703 92.0 52.0 -64.9 -20.0 8.2 10.4 25.1 63 120 A T T 3 S+ 0 0 30 -37,-0.5 -1,-0.2 -36,-0.1 -38,-0.1 0.498 82.7 115.2-100.2 -2.8 11.6 8.6 25.0 64 121 A Y < - 0 0 39 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.350 43.0-170.6 -70.7 141.4 11.7 7.9 21.3 65 122 A R E -H 86 0A 148 21,-2.4 21,-2.2 -2,-0.1 2,-0.3 -0.992 18.3-133.6-132.1 130.9 14.4 9.6 19.2 66 123 A D E -H 85 0A 47 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.595 7.2-161.4 -78.3 134.1 14.5 9.6 15.4 67 124 A L E - 0 0 87 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.523 32.9-131.8 -89.3 -7.6 17.9 8.7 13.8 68 125 A R E + 0 0 201 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.839 69.6 110.6 57.9 42.1 16.7 10.2 10.5 69 126 A K E - 0 0 82 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.987 55.6-146.0-145.7 131.5 17.9 7.2 8.4 70 127 A G E -H 83 0A 38 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.412 8.8-153.0 -89.9 170.5 15.9 4.6 6.7 71 128 A V E -H 82 0A 10 11,-2.4 11,-2.2 -2,-0.1 2,-0.5 -0.994 4.3-159.4-145.8 144.2 16.6 0.9 6.2 72 129 A Y E -H 81 0A 139 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 7.4-169.6-125.9 118.4 15.6 -1.5 3.5 73 130 A V E -H 80 0A 9 7,-3.5 7,-1.6 -2,-0.5 2,-0.2 -0.818 5.4-169.4-118.7 96.4 15.7 -5.3 4.3 74 131 A P E -H 79 0A 58 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.562 2.3-172.3 -82.7 138.9 15.3 -7.6 1.3 75 132 A Y E > -H 78 0A 103 3,-3.1 3,-1.0 -2,-0.2 -2,-0.0 -0.820 43.2 -98.7-114.2 167.1 14.8 -11.4 1.8 76 133 A T T 3 S+ 0 0 153 -2,-0.3 3,-0.0 1,-0.3 -1,-0.0 0.888 122.7 20.1 -47.0 -44.7 14.7 -14.1 -0.9 77 134 A Q T 3 S- 0 0 168 34,-0.1 -1,-0.3 33,-0.0 2,-0.3 -0.419 131.3 -9.0-135.3 56.6 10.9 -14.0 -0.7 78 135 A G E < -H 75 0A 17 -3,-1.0 -3,-3.1 2,-0.0 2,-0.3 -0.870 59.4-135.7 150.8-171.7 9.8 -10.6 0.8 79 136 A K E -HI 74 110A 45 31,-1.7 31,-2.4 -2,-0.3 2,-0.3 -0.989 6.4-150.5-161.2 166.2 11.0 -7.6 2.6 80 137 A W E +HI 73 109A 3 -7,-1.6 -7,-3.5 -2,-0.3 2,-0.3 -0.963 16.9 179.6-133.9 153.8 10.6 -5.0 5.4 81 138 A E E +HI 72 108A 46 27,-2.4 26,-1.9 -2,-0.3 27,-1.6 -0.966 15.0 134.9-144.1 159.8 11.7 -1.4 5.4 82 139 A G E -HI 71 106A 5 -11,-2.2 -11,-2.4 -2,-0.3 2,-0.5 -0.962 48.0 -66.5-174.0-163.1 11.4 1.4 7.9 83 140 A E E -HI 70 105A 56 22,-2.2 22,-3.1 -2,-0.3 -13,-0.2 -0.918 42.1-127.5-115.5 130.2 12.9 4.3 9.8 84 141 A L E + I 0 104A 1 -15,-3.3 -17,-2.1 -2,-0.5 -16,-0.6 -0.562 42.1 142.0 -76.8 142.1 15.7 3.9 12.4 85 142 A G E -HI 66 103A 0 18,-2.2 18,-2.4 -19,-0.2 2,-0.3 -0.862 39.5-116.6-150.2-169.1 15.4 5.3 15.9 86 143 A T E +HI 65 102A 19 -21,-2.2 -21,-2.4 16,-0.3 2,-0.3 -0.978 31.4 161.6-133.8 152.6 16.2 4.6 19.5 87 144 A D E - 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