==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-12 4I0J . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO,E.BRECHT . 388 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17563.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 68.0 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 . 112 28.9 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 . 1 0.3 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 . 53 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.5 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 . 1 4 3 3 3 4 1 0 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 43 0, 0.0 95,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 43.5 23.2 11.9 36.4 2 59 A S >> - 0 0 70 1,-0.1 3,-0.9 93,-0.1 4,-0.8 -0.421 360.0-104.3 -63.7 157.5 22.1 15.1 38.2 3 60 A F H >> S+ 0 0 71 1,-0.3 4,-1.4 2,-0.2 3,-1.3 0.902 127.4 61.4 -55.4 -36.1 21.6 17.9 35.6 4 61 A V H 34 S+ 0 0 102 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.828 97.1 55.2 -57.4 -37.9 24.9 19.1 37.1 5 62 A E H <4 S+ 0 0 116 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.716 110.9 47.5 -67.3 -19.6 26.6 15.8 35.9 6 63 A M H X< S+ 0 0 3 -3,-1.3 3,-1.6 -4,-0.8 163,-0.5 0.677 82.3 112.5 -93.8 -19.5 25.3 16.7 32.4 7 64 A V T 3< S+ 0 0 54 -4,-1.4 161,-0.1 1,-0.3 -3,-0.0 -0.293 91.3 6.4 -54.1 126.9 26.4 20.4 32.3 8 65 A D T 3 S+ 0 0 81 149,-0.1 -1,-0.3 1,-0.1 160,-0.3 0.807 82.5 139.7 71.4 30.6 29.2 20.7 29.7 9 66 A N < + 0 0 17 -3,-1.6 12,-0.5 84,-0.1 2,-0.3 0.421 51.2 82.0 -85.9 9.3 28.9 17.1 28.4 10 67 A L E +AB 20 167A 0 157,-2.3 157,-0.7 10,-0.1 2,-0.3 -0.819 49.4 168.1-112.1 155.2 29.4 18.3 24.7 11 68 A R E +AB 19 166A 106 8,-1.6 8,-3.4 -2,-0.3 2,-0.3 -0.953 7.8 141.5-149.9 162.2 32.5 19.2 22.7 12 69 A G E -AB 18 165A 2 153,-1.4 153,-3.0 -2,-0.3 2,-0.3 -0.964 46.0 -92.5-177.1 178.9 33.4 19.8 19.0 13 70 A K E > - B 0 164A 52 4,-0.5 3,-1.9 -2,-0.3 151,-0.2 -0.851 61.7 -84.2-101.9 151.1 35.5 21.8 16.5 14 71 A S T 3 S+ 0 0 19 149,-2.5 146,-0.0 -2,-0.3 213,-0.0 -0.302 112.8 6.0 -59.0 124.4 33.9 24.9 15.0 15 72 A G T 3 S+ 0 0 39 -2,-0.1 -1,-0.3 212,-0.1 212,-0.2 0.616 110.3 92.4 78.7 12.7 31.6 24.1 12.0 16 73 A Q S < S- 0 0 37 -3,-1.9 -2,-0.1 1,-0.2 98,-0.1 0.132 93.3 -97.8-126.7 22.1 32.0 20.3 12.5 17 74 A G - 0 0 11 -5,-0.1 -4,-0.5 -4,-0.1 2,-0.3 0.241 35.7 -89.8 83.4 154.3 29.1 19.3 14.7 18 75 A Y E -A 12 0A 7 17,-0.4 17,-3.0 206,-0.4 2,-0.3 -0.824 40.7-158.8-102.5 140.6 28.8 18.8 18.5 19 76 A Y E -AC 11 34A 22 -8,-3.4 -8,-1.6 -2,-0.3 2,-0.3 -0.852 11.4-156.9-127.1 152.3 29.4 15.4 20.1 20 77 A V E -AC 10 33A 2 13,-2.8 13,-3.7 -2,-0.3 2,-0.5 -0.891 31.1-111.2-119.7 150.4 28.6 13.6 23.4 21 78 A E E + C 0 32A 65 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.751 43.1 174.8 -79.1 126.6 30.5 10.7 24.8 22 79 A M E - C 0 31A 1 9,-3.5 9,-2.7 -2,-0.5 2,-0.4 -0.885 22.1-139.1-125.3 160.4 28.5 7.4 24.6 23 80 A T E -DC 90 30A 15 67,-2.8 67,-1.7 -2,-0.3 2,-0.4 -0.967 15.9-170.5-119.7 150.1 29.4 3.7 25.5 24 81 A V E > +DC 89 29A 0 5,-1.5 5,-2.7 -2,-0.4 65,-0.2 -0.998 45.5 0.2-141.3 127.2 28.3 0.8 23.4 25 82 A G T 5S- 0 0 5 63,-1.9 36,-0.1 -2,-0.4 62,-0.1 -0.117 89.2 -46.1 93.9 177.5 28.6 -2.9 24.2 26 83 A S T 5S+ 0 0 29 2,-0.1 36,-3.5 1,-0.1 37,-0.3 -0.979 130.1 32.2-132.9 121.8 29.8 -5.0 27.2 27 84 A P T 5S- 0 0 95 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.592 121.4-102.2 -58.1 158.4 32.5 -4.2 28.3 28 85 A P T 5 - 0 0 87 0, 0.0 2,-0.7 0, 0.0 -3,-0.2 -0.379 28.8-152.8 -70.4 127.0 31.7 -0.6 27.4 29 86 A Q E < -C 24 0A 30 -5,-2.7 -5,-1.5 -2,-0.2 2,-0.2 -0.859 18.1-139.5 -89.6 113.5 33.4 0.8 24.2 30 87 A T E +C 23 0A 57 -2,-0.7 2,-0.3 -7,-0.2 -7,-0.2 -0.471 31.1 165.3 -74.0 131.3 33.7 4.6 24.6 31 88 A L E -C 22 0A 2 -9,-2.7 -9,-3.5 -2,-0.2 2,-0.5 -0.989 36.5-122.2-146.5 156.2 32.9 6.7 21.5 32 89 A N E -C 21 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-0.6 -0.897 33.7-163.5-104.6 131.8 32.2 10.4 20.7 33 90 A I E -Ce 20 121A 1 -13,-3.7 -13,-2.8 -2,-0.5 89,-0.3 -0.952 19.0-123.0-132.6 125.6 28.9 10.8 19.0 34 91 A L E -Ce 19 122A 12 87,-2.6 89,-3.8 -2,-0.4 2,-0.8 -0.405 24.1-132.4 -68.1 134.9 27.5 13.7 17.0 35 92 A V E - e 0 123A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.846 30.4-178.3 -91.7 108.8 24.2 15.0 18.4 36 93 A D E > + e 0 124A 8 87,-2.9 89,-2.6 -2,-0.8 3,-0.9 -0.908 23.5 175.7-118.9 99.4 21.9 15.3 15.3 37 94 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.4 1,-0.2 185,-0.2 0.562 81.5 70.3 -69.5 -8.8 18.3 16.7 15.9 38 95 A G T 3 S+ 0 0 10 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.230 101.3 33.8 -96.4 18.5 18.1 16.4 12.0 39 96 A S < - 0 0 12 -3,-0.9 87,-3.0 84,-0.1 86,-0.3 -0.952 62.6-140.1-157.9 170.8 18.0 12.6 11.6 40 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.389 63.7 98.4-124.9 4.3 16.7 9.5 13.5 41 98 A N - 0 0 6 89,-0.1 83,-1.2 98,-0.1 2,-0.7 -0.802 56.9-146.1-101.1 134.1 19.4 6.8 13.2 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.1 81,-0.2 2,-0.4 -0.879 35.1 165.4 -89.6 116.6 21.9 5.9 15.8 43 100 A A E -Fg 122 104A 0 79,-2.4 79,-2.8 -2,-0.7 2,-0.4 -0.999 17.6-170.7-137.4 140.9 25.1 4.8 13.9 44 101 A V E -Fg 121 105A 0 60,-2.1 62,-2.1 -2,-0.4 77,-0.3 -0.992 36.3 -99.3-129.7 135.2 28.8 4.3 14.9 45 102 A G E + g 0 106A 1 75,-3.5 11,-3.4 -2,-0.4 62,-0.1 -0.175 42.4 173.6 -41.5 130.7 32.0 3.6 12.9 46 103 A A + 0 0 11 60,-2.1 12,-0.3 9,-0.3 -1,-0.1 0.288 55.2 40.5-135.3 13.0 32.5 -0.1 13.1 47 104 A A S S- 0 0 30 59,-0.3 -1,-0.2 7,-0.1 9,-0.1 -0.956 98.7 -68.4-155.0 157.4 35.5 -0.8 10.8 48 105 A P + 0 0 104 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 -0.159 51.7 173.0 -55.4 143.1 38.8 0.9 10.1 49 106 A H > - 0 0 45 3,-0.4 3,-1.6 1,-0.1 59,-0.0 -0.969 43.5-112.1-151.0 143.4 38.7 4.2 8.3 50 107 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.801 117.5 41.7 -31.0 -53.9 41.4 6.9 7.4 51 108 A F T 3 S+ 0 0 93 -3,-0.1 2,-0.4 64,-0.0 65,-0.3 0.461 105.6 77.2 -90.0 -3.8 39.9 9.5 9.9 52 109 A L < + 0 0 22 -3,-1.6 -3,-0.4 1,-0.1 3,-0.1 -0.856 40.5 174.7-106.2 143.4 39.2 7.1 12.7 53 110 A H S S+ 0 0 152 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.435 78.6 35.4-120.5 -4.0 41.5 5.5 15.3 54 111 A R + 0 0 78 -7,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.981 66.6 162.7-136.0 156.5 38.7 3.8 17.4 55 112 A Y - 0 0 63 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.923 47.0 -71.1-154.4 173.8 35.5 2.2 16.3 56 113 A Y - 0 0 4 -11,-3.4 2,-0.8 -2,-0.3 3,-0.1 -0.677 38.1-161.1 -74.2 120.8 32.7 -0.2 17.5 57 114 A Q > - 0 0 59 -2,-0.5 3,-1.6 1,-0.2 4,-0.3 -0.871 5.5-172.3-103.4 97.0 34.1 -3.8 17.6 58 115 A R G > S+ 0 0 45 -2,-0.8 3,-1.8 1,-0.3 6,-0.3 0.882 81.9 58.9 -54.2 -42.0 30.9 -5.9 17.6 59 116 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.611 100.9 56.4 -69.7 -10.9 32.8 -9.1 18.2 60 117 A L G < S+ 0 0 101 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.412 90.4 86.5 -95.5 -0.6 34.3 -7.7 21.5 61 118 A S X - 0 0 10 -3,-1.8 3,-1.0 -4,-0.3 -36,-0.1 -0.890 59.9-161.9-107.1 121.2 30.9 -7.0 23.0 62 119 A S T 3 S+ 0 0 106 -36,-3.5 -1,-0.1 -2,-0.6 -4,-0.0 0.740 90.4 52.8 -72.0 -19.6 29.2 -9.8 24.9 63 120 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.284 81.4 119.4 -99.2 4.5 25.7 -8.2 24.7 64 121 A Y < - 0 0 55 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.496 40.6-171.8 -71.9 141.8 25.7 -7.6 20.9 65 122 A R E -H 86 0A 148 21,-1.8 21,-1.6 -2,-0.2 2,-0.2 -0.985 20.7-126.9-136.8 130.9 22.9 -9.2 18.8 66 123 A D E -H 85 0A 62 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.457 13.3-168.5 -77.0 135.2 22.8 -9.3 15.0 67 124 A L E - 0 0 62 17,-2.1 18,-0.2 -2,-0.2 -1,-0.1 0.558 31.8-137.3 -98.2 -10.3 19.6 -8.0 13.3 68 125 A R E + 0 0 200 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.976 63.1 116.0 54.3 64.1 20.8 -9.4 9.9 69 126 A K E - 0 0 98 15,-0.3 15,-2.8 2,-0.0 -1,-0.2 -0.910 55.5-141.6-162.3 130.2 19.7 -6.4 8.0 70 127 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.565 16.7-168.0 -93.3 162.9 21.6 -3.8 6.1 71 128 A V E -H 82 0A 9 11,-1.7 11,-2.5 -2,-0.2 2,-0.4 -0.981 8.9-161.0-152.7 146.8 20.8 -0.0 6.0 72 129 A Y E -H 81 0A 133 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.978 8.5-174.6-130.3 131.7 22.0 2.9 3.9 73 130 A V E -H 80 0A 7 7,-2.2 7,-1.3 -2,-0.4 2,-0.3 -0.896 4.0-167.9-136.6 107.9 21.6 6.6 5.0 74 131 A P E -H 79 0A 54 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.698 7.9-177.5 -83.0 147.3 22.5 9.6 2.8 75 132 A Y - 0 0 59 3,-3.1 37,-0.0 -2,-0.3 -36,-0.0 -0.220 54.9 -60.5-118.0-147.8 22.7 13.1 4.3 76 133 A T S S- 0 0 94 -2,-0.1 3,-0.1 1,-0.1 0, 0.0 0.912 123.1 -18.8 -75.6 -34.6 23.4 16.4 2.5 77 134 A Q S S+ 0 0 166 34,-0.1 35,-0.1 1,-0.1 2,-0.1 0.504 125.9 71.0-131.0 -42.4 26.8 15.4 1.2 78 135 A G + 0 0 11 33,-0.1 -3,-3.1 34,-0.1 2,-0.3 -0.361 54.6 178.6 -79.9 159.5 27.9 12.5 3.3 79 136 A K E -HI 74 110A 58 31,-2.3 31,-2.2 -5,-0.2 2,-0.3 -0.971 5.7-169.1-150.2 159.9 26.6 8.9 3.3 80 137 A W E -HI 73 109A 0 -7,-1.3 -7,-2.2 -2,-0.3 2,-0.3 -0.968 13.9-141.9-146.9 164.2 27.2 5.6 5.1 81 138 A E E +HI 72 108A 69 27,-3.0 26,-2.0 -2,-0.3 27,-1.2 -0.964 29.4 169.6-128.2 147.7 26.3 1.8 4.9 82 139 A G E -HI 71 106A 6 -11,-2.5 -11,-1.7 -2,-0.3 2,-0.4 -0.838 34.4-126.3-152.1 171.9 25.7 -0.3 7.9 83 140 A E E -HI 70 105A 83 22,-1.1 22,-2.7 -2,-0.3 -13,-0.2 -0.993 37.1-126.3-133.3 132.6 24.5 -3.5 9.4 84 141 A L E + I 0 104A 1 -15,-2.8 -17,-2.1 -2,-0.4 -16,-0.6 -0.502 42.4 134.0 -85.3 152.4 21.9 -3.3 12.1 85 142 A G E -HI 66 103A 3 18,-1.6 18,-2.6 -19,-0.2 2,-0.3 -0.903 42.4-111.0-167.1-169.1 22.0 -4.8 15.6 86 143 A T E +HI 65 102A 16 -21,-1.6 -21,-1.8 16,-0.3 2,-0.3 -0.968 33.5 159.0-135.7 154.0 21.3 -3.9 19.2 87 144 A D E - 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