==== 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 4I0F . 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) . 17770.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 70.2 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 . 117 29.8 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 . 3 0.8 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 . 55 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.1 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 3 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 3 3 2 5 0 0 1 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 91 0, 0.0 2,-0.4 0, 0.0 171,-0.0 0.000 360.0 360.0 360.0 -42.0 19.5 -12.4 37.6 2 59 A S > - 0 0 76 171,-0.0 3,-1.5 1,-0.0 4,-0.2 -0.987 360.0-148.9-122.7 122.1 17.4 -15.4 38.9 3 60 A F G >> S+ 0 0 39 -2,-0.4 4,-1.6 1,-0.3 3,-1.4 0.570 79.9 92.2 -82.3 -5.2 16.0 -17.1 35.9 4 61 A V G 34 S+ 0 0 104 1,-0.3 3,-0.4 2,-0.2 -1,-0.3 0.909 89.1 51.8 -47.8 -41.2 12.8 -18.2 37.7 5 62 A E G <4 S+ 0 0 141 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.725 111.2 45.9 -68.6 -20.0 11.3 -14.9 36.2 6 63 A M T X4 S+ 0 0 3 -3,-1.4 3,-1.3 -4,-0.2 163,-0.7 0.583 84.4 110.3-101.8 -11.8 12.5 -15.7 32.7 7 64 A V T 3< S+ 0 0 53 -4,-1.6 161,-0.1 -3,-0.4 163,-0.0 -0.460 88.8 10.3 -67.2 131.9 11.3 -19.3 32.5 8 65 A D T 3 S+ 0 0 87 -2,-0.2 -1,-0.3 149,-0.1 160,-0.2 0.756 85.0 134.5 72.7 28.7 8.3 -19.8 30.2 9 66 A N < + 0 0 16 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.483 50.3 79.1 -92.1 3.4 8.7 -16.2 28.7 10 67 A L E +AB 20 167A 0 157,-2.7 157,-1.3 147,-0.1 2,-0.3 -0.857 51.5 171.7-106.9 146.0 8.3 -17.4 25.1 11 68 A R E +AB 19 166A 106 8,-2.0 8,-3.1 -2,-0.4 2,-0.3 -0.915 8.8 147.4-134.3 165.4 5.2 -18.2 23.2 12 69 A G E -AB 18 165A 4 153,-1.7 153,-3.0 -2,-0.3 2,-0.4 -0.980 42.3-100.6-172.4 177.5 4.4 -19.0 19.5 13 70 A K E > - B 0 164A 37 4,-0.5 3,-2.9 104,-0.3 151,-0.2 -0.933 58.2 -86.9-108.5 142.2 2.3 -20.8 16.9 14 71 A S T 3 S+ 0 0 35 149,-3.2 149,-0.1 -2,-0.4 213,-0.0 -0.185 114.5 7.6 -51.4 123.5 3.9 -23.9 15.2 15 72 A G T 3 S+ 0 0 44 212,-0.1 -1,-0.3 211,-0.1 212,-0.1 0.541 113.5 86.0 80.8 9.6 6.0 -22.8 12.2 16 73 A Q S < S- 0 0 34 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.120 92.3-116.1-124.7 19.6 5.6 -19.2 13.1 17 74 A G - 0 0 13 -4,-0.2 -4,-0.5 -5,-0.1 2,-0.4 -0.023 29.3 -73.0 85.4 177.6 8.5 -18.7 15.5 18 75 A Y E -A 12 0A 7 17,-0.4 17,-3.0 206,-0.3 2,-0.3 -0.946 42.9-163.2-118.3 135.5 8.8 -17.9 19.2 19 76 A Y E -AC 11 34A 30 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.884 8.3-157.2-123.2 152.3 8.2 -14.4 20.6 20 77 A V E -AC 10 33A 2 13,-2.3 13,-3.0 -2,-0.3 2,-0.3 -0.887 29.6-109.6-118.1 145.9 9.1 -12.7 23.9 21 78 A E E + C 0 32A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.663 40.4 174.5 -73.2 138.4 7.2 -9.6 25.3 22 79 A M E - C 0 31A 0 9,-2.3 9,-2.5 -2,-0.3 2,-0.4 -0.955 23.5-137.5-134.8 158.8 9.2 -6.4 25.2 23 80 A T E -DC 90 30A 17 67,-2.7 67,-1.6 -2,-0.3 2,-0.4 -0.936 17.5-165.8-114.4 142.0 8.2 -2.9 26.1 24 81 A V E > -DC 89 29A 0 5,-2.0 5,-2.0 -2,-0.4 65,-0.2 -0.993 45.4 -5.7-123.9 135.1 9.2 0.1 23.9 25 82 A G T 5S- 0 0 8 63,-2.6 4,-0.1 -2,-0.4 36,-0.1 0.010 86.6 -47.5 87.0 177.7 9.0 3.7 24.8 26 83 A S T 5S+ 0 0 43 2,-0.2 36,-3.2 1,-0.1 37,-0.5 -0.982 128.3 34.6-144.1 117.3 7.8 5.8 27.6 27 84 A P T 5S- 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.613 120.6-104.4 -63.9 156.0 5.1 5.3 28.6 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.236 29.7-160.3 -63.7 132.6 5.7 1.6 27.9 29 86 A Q E < -C 24 0A 26 -5,-2.0 -5,-2.0 -4,-0.1 2,-0.4 -0.972 16.1-143.5-108.4 117.0 4.1 0.0 24.8 30 87 A T E +C 23 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.659 26.8 170.2 -87.9 127.7 4.1 -3.8 25.2 31 88 A L E -C 22 0A 1 -9,-2.5 -9,-2.3 -2,-0.4 2,-0.5 -0.946 35.6-119.8-134.0 152.7 4.6 -5.8 21.9 32 89 A N E -C 21 0A 22 -2,-0.3 88,-3.1 -11,-0.2 89,-0.7 -0.862 35.8-164.1 -97.1 125.6 5.3 -9.5 21.2 33 90 A I E -Ce 20 121A 0 -13,-3.0 -13,-2.3 -2,-0.5 89,-0.2 -0.942 18.6-120.3-124.9 125.1 8.6 -9.8 19.4 34 91 A L E -Ce 19 122A 14 87,-3.0 89,-3.3 -2,-0.5 2,-0.7 -0.369 23.3-131.4 -59.9 130.7 10.0 -12.7 17.4 35 92 A V E + e 0 123A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.736 33.6 177.4 -83.4 111.2 13.3 -14.2 18.8 36 93 A D E > + e 0 124A 11 87,-2.7 89,-2.7 -2,-0.7 3,-1.0 -0.884 24.7 176.0-127.6 99.7 15.6 -14.4 15.7 37 94 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.1 0.484 80.2 71.1 -78.3 -2.2 19.2 -15.6 16.1 38 95 A G T 3 S+ 0 0 15 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.380 100.8 33.2 -91.8 3.8 19.4 -15.3 12.3 39 96 A S < - 0 0 17 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.913 64.2-139.6-150.2 177.3 19.4 -11.5 11.9 40 97 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.310 62.8 97.1-139.4 15.6 20.7 -8.5 13.8 41 98 A N - 0 0 8 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.851 58.5-142.9-101.8 142.2 18.0 -5.7 13.7 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.930 37.9 168.5 -95.3 116.2 15.4 -4.9 16.3 43 100 A A E -Fg 122 104A 0 79,-2.3 79,-3.3 -2,-0.7 2,-0.4 -0.995 16.2-168.9-138.3 133.3 12.5 -3.9 14.1 44 101 A V E -Fg 121 105A 0 60,-3.1 62,-3.3 -2,-0.4 77,-0.3 -0.980 33.8-104.3-127.9 138.6 8.9 -3.3 15.1 45 102 A G E + g 0 106A 1 75,-3.6 11,-3.1 -2,-0.4 62,-0.1 -0.380 41.4 176.1 -54.0 135.7 5.6 -2.9 13.0 46 103 A A + 0 0 10 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.053 54.2 43.2-143.3 21.1 5.0 0.9 13.3 47 104 A A S S- 0 0 32 59,-0.1 9,-0.1 7,-0.1 -1,-0.1 -0.946 98.6 -70.6-161.5 157.3 2.0 1.5 11.1 48 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.219 49.7 174.0 -54.3 147.5 -1.4 -0.3 10.5 49 106 A H > - 0 0 49 3,-0.5 3,-2.2 -4,-0.1 5,-0.0 -0.969 42.2-115.2-151.9 144.5 -1.4 -3.6 8.7 50 107 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.751 116.3 45.6 -49.8 -32.6 -4.2 -6.2 8.1 51 108 A F T 3 S+ 0 0 86 64,-0.1 2,-0.4 62,-0.0 67,-0.3 0.170 105.7 70.0 -98.6 9.8 -2.5 -8.8 10.3 52 109 A L < + 0 0 21 -3,-2.2 -3,-0.5 1,-0.1 3,-0.1 -0.979 40.8 172.5-123.6 141.2 -1.6 -6.5 13.2 53 110 A H S S+ 0 0 160 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.539 79.5 49.6-111.2 -16.3 -4.0 -4.9 15.7 54 111 A R + 0 0 76 -7,-0.0 2,-0.3 -5,-0.0 -1,-0.2 -0.882 65.8 155.9-120.9 144.5 -1.1 -3.6 17.7 55 112 A Y - 0 0 58 -2,-0.3 2,-0.6 -9,-0.1 -9,-0.2 -0.986 48.4 -81.1-162.5 159.3 2.0 -1.7 16.6 56 113 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.619 36.5-160.1 -68.2 119.9 4.7 0.7 17.8 57 114 A Q > - 0 0 60 -2,-0.6 3,-1.7 1,-0.2 4,-0.3 -0.839 6.9-172.1-102.7 97.1 3.4 4.2 17.9 58 115 A R G > S+ 0 0 58 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.825 82.5 63.2 -56.5 -36.5 6.5 6.5 17.9 59 116 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.631 99.7 53.9 -64.5 -17.2 4.3 9.6 18.5 60 117 A L G < S+ 0 0 87 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.393 90.9 88.2 -96.3 -3.4 3.1 8.2 21.9 61 118 A S X - 0 0 10 -3,-1.5 3,-1.0 -4,-0.3 -36,-0.1 -0.890 55.9-167.4-102.3 110.2 6.7 7.7 23.2 62 119 A S T 3 S+ 0 0 99 -36,-3.2 -1,-0.1 -2,-0.6 -4,-0.0 0.664 91.6 52.5 -66.4 -13.2 8.1 10.8 25.0 63 120 A T T 3 S+ 0 0 29 -37,-0.5 -1,-0.2 -36,-0.1 2,-0.1 0.426 79.3 118.3-105.4 -1.6 11.6 9.0 24.8 64 121 A Y < - 0 0 42 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.421 42.7-167.8 -65.8 136.5 11.6 8.2 21.0 65 122 A R E -H 86 0A 148 21,-2.5 21,-2.4 -2,-0.1 2,-0.3 -0.993 16.5-135.9-126.6 121.6 14.5 9.9 19.1 66 123 A D E -H 85 0A 78 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.618 7.0-159.4 -76.5 132.4 14.3 9.8 15.3 67 124 A L E - 0 0 79 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.481 29.4-133.6 -87.3 -6.1 17.7 8.9 13.6 68 125 A R E + 0 0 222 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.860 68.2 114.0 56.1 41.3 16.5 10.5 10.3 69 126 A K E -H 84 0A 116 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.997 56.3-141.5-146.0 130.8 17.8 7.5 8.4 70 127 A G E -H 83 0A 37 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.467 10.0-158.4 -86.6 167.0 15.8 4.9 6.4 71 128 A V E -H 82 0A 10 11,-2.4 11,-2.6 -2,-0.1 2,-0.4 -0.979 4.0-166.0-149.4 136.6 16.4 1.1 6.2 72 129 A Y E -H 81 0A 140 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 5.7-171.1-125.6 125.8 15.3 -1.3 3.5 73 130 A V E -H 80 0A 5 7,-3.1 7,-2.0 -2,-0.4 2,-0.2 -0.852 3.6-167.7-132.9 95.2 15.6 -5.1 4.2 74 131 A P E -H 79 0A 66 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.582 2.6-171.1 -80.0 137.3 15.0 -7.5 1.4 75 132 A Y E > -H 78 0A 84 3,-3.3 3,-0.8 -2,-0.2 -2,-0.0 -0.828 39.4-112.9-116.6 169.7 14.5 -11.2 1.9 76 133 A T T 3 S+ 0 0 137 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.913 121.7 39.2 -65.4 -30.7 14.3 -14.0 -0.7 77 134 A Q T 3 S- 0 0 136 34,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.252 132.3 -42.7-100.5 2.6 10.6 -14.3 0.4 78 135 A G E < -H 75 0A 16 -3,-0.8 -3,-3.3 2,-0.0 2,-0.3 -0.972 60.2-115.4 157.8-161.6 9.5 -10.7 1.0 79 136 A K E -HI 74 110A 51 31,-2.2 31,-2.7 -2,-0.3 2,-0.3 -0.988 6.7-151.6-163.0 162.2 10.8 -7.5 2.6 80 137 A W E -HI 73 109A 3 -7,-2.0 -7,-3.1 -2,-0.3 2,-0.3 -0.979 16.5-178.8-134.1 153.5 10.4 -4.9 5.4 81 138 A E E +HI 72 108A 51 27,-2.3 26,-2.0 -2,-0.3 27,-1.6 -0.976 13.9 132.6-145.9 162.1 11.4 -1.3 5.4 82 139 A G E -HI 71 106A 9 -11,-2.6 -11,-2.4 -2,-0.3 2,-0.5 -0.956 48.1 -67.3-179.6-165.3 11.3 1.6 7.9 83 140 A E E -HI 70 105A 42 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.943 42.4-130.1-121.9 127.7 12.8 4.5 9.7 84 141 A L E +HI 69 104A 4 -15,-3.2 -17,-2.1 -2,-0.5 -15,-0.5 -0.571 41.1 138.8 -75.8 144.3 15.6 4.1 12.2 85 142 A G E -HI 66 103A 0 18,-1.8 18,-2.6 -19,-0.3 2,-0.3 -0.889 41.8-110.0-157.6-169.5 15.4 5.6 15.7 86 143 A T E +HI 65 102A 19 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.968 32.9 162.2-130.7 149.0 16.2 4.9 19.4 87 144 A D E - 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