==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-NOV-12 4I10 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.C.LOUGHEED,E.BRECHT,N.H.YAO . 390 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18064.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 68.5 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 . 115 29.5 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 . 4 1.0 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 . 1 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 . 53 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.4 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 5 2 3 3 4 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 60 A F >> 0 0 90 0, 0.0 4,-1.0 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 -12.3 15.9 -17.2 35.9 2 61 A V T 34 + 0 0 117 1,-0.2 3,-0.4 2,-0.2 171,-0.0 0.858 360.0 56.2 -62.2 -34.4 12.6 -18.5 37.3 3 62 A E T 34 S+ 0 0 114 1,-0.2 -1,-0.2 4,-0.0 0, 0.0 0.774 110.6 46.1 -62.0 -27.0 11.0 -15.1 36.0 4 63 A M T X4 S+ 0 0 8 -3,-0.7 3,-1.5 162,-0.1 163,-0.7 0.583 83.7 108.6 -95.2 -14.3 12.3 -15.9 32.5 5 64 A V T 3< S+ 0 0 50 -4,-1.0 161,-0.1 -3,-0.4 -3,-0.0 -0.455 90.9 10.8 -67.3 133.8 11.2 -19.6 32.3 6 65 A D T 3 S+ 0 0 85 149,-0.1 -1,-0.3 -2,-0.1 160,-0.2 0.727 83.4 134.9 72.1 25.5 8.3 -20.0 29.9 7 66 A N < + 0 0 16 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.346 50.9 83.1 -87.5 9.9 8.6 -16.4 28.5 8 67 A L E +AB 18 165A 0 157,-2.4 157,-1.3 10,-0.1 2,-0.3 -0.897 49.0 168.3-113.0 141.2 8.2 -17.6 24.8 9 68 A R E +AB 17 164A 100 8,-1.9 8,-3.4 -2,-0.4 2,-0.3 -0.928 9.7 137.8-136.8 167.1 5.1 -18.4 22.8 10 69 A G E - B 0 163A 2 153,-1.5 153,-2.8 -2,-0.3 2,-0.4 -0.981 44.9 -91.9-179.7-178.0 4.3 -19.0 19.1 11 70 A K E > - B 0 162A 69 4,-0.5 3,-2.8 -2,-0.3 151,-0.2 -0.949 55.1 -87.8-115.8 141.5 2.4 -21.0 16.5 12 71 A S T 3 S+ 0 0 34 149,-2.6 213,-0.0 -2,-0.4 146,-0.0 -0.180 116.0 10.6 -45.3 122.6 3.8 -24.1 14.8 13 72 A G T 3 S+ 0 0 41 212,-0.1 -1,-0.3 211,-0.1 212,-0.1 0.458 114.3 82.9 83.1 2.4 5.9 -23.0 11.7 14 73 A Q S < S- 0 0 44 -3,-2.8 -2,-0.2 1,-0.4 -3,-0.1 0.042 91.8-124.4-126.3 22.9 5.7 -19.3 12.7 15 74 A G - 0 0 14 -5,-0.1 -4,-0.5 -4,-0.1 2,-0.4 -0.106 30.8 -66.4 76.4-168.3 8.6 -19.2 15.2 16 75 A Y - 0 0 7 17,-0.4 17,-3.1 206,-0.3 2,-0.3 -0.975 42.6-163.9-130.9 133.3 8.7 -18.1 18.9 17 76 A Y E -AC 9 32A 39 -8,-3.4 -8,-1.9 -2,-0.4 2,-0.3 -0.897 7.1-155.7-122.1 157.7 8.3 -14.6 20.3 18 77 A V E -AC 8 31A 2 13,-2.6 13,-3.2 -2,-0.3 2,-0.3 -0.882 30.3-107.1-122.5 151.0 9.0 -12.9 23.6 19 78 A E E + C 0 30A 61 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.666 41.1 174.4 -77.9 141.2 7.2 -9.8 25.0 20 79 A M E - C 0 29A 1 9,-2.5 9,-2.3 -2,-0.3 2,-0.4 -0.949 23.1-137.6-137.7 155.2 9.1 -6.6 24.9 21 80 A T E -DC 88 28A 14 67,-2.9 67,-1.8 -2,-0.3 2,-0.4 -0.943 17.1-170.3-114.4 140.2 8.2 -3.0 25.8 22 81 A V E > +DC 87 27A 0 5,-2.2 5,-2.8 -2,-0.4 65,-0.2 -0.989 47.1 1.4-121.0 137.1 9.2 -0.1 23.6 23 82 A G T 5S- 0 0 6 63,-2.4 36,-0.1 -2,-0.4 4,-0.1 -0.008 87.4 -49.9 91.8 172.2 8.8 3.6 24.5 24 83 A S T 5S+ 0 0 26 2,-0.2 36,-2.7 1,-0.1 37,-0.4 -0.974 129.7 33.3-138.4 121.6 7.6 5.6 27.4 25 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.614 120.9-105.4 -65.4 158.2 5.0 5.0 28.5 26 85 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.331 27.6-157.5 -63.7 130.1 5.8 1.4 27.6 27 86 A Q E < -C 22 0A 29 -5,-2.8 -5,-2.2 -2,-0.1 2,-0.4 -0.934 17.2-141.6-103.0 121.4 4.0 -0.2 24.5 28 87 A T E +C 21 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.680 27.3 169.7 -84.0 131.8 4.0 -4.0 24.9 29 88 A L E -C 20 0A 3 -9,-2.3 -9,-2.5 -2,-0.4 2,-0.5 -0.970 36.8-118.4-136.8 157.4 4.6 -6.0 21.7 30 89 A N E -C 19 0A 22 -2,-0.3 88,-3.2 -11,-0.2 89,-0.7 -0.869 37.0-163.4 -98.5 124.3 5.2 -9.7 20.9 31 90 A I E -Ce 18 119A 0 -13,-3.2 -13,-2.6 -2,-0.5 89,-0.3 -0.953 18.5-120.9-123.6 123.3 8.6 -9.9 19.2 32 91 A L E -Ce 17 120A 16 87,-3.2 89,-3.8 -2,-0.5 2,-0.8 -0.421 22.7-134.3 -59.2 129.4 10.1 -12.8 17.2 33 92 A V E + e 0 121A 2 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.767 32.0 179.1 -85.4 112.4 13.3 -14.2 18.6 34 93 A D E > + e 0 122A 11 87,-3.0 89,-2.8 -2,-0.8 3,-1.0 -0.885 24.6 178.4-126.2 104.9 15.6 -14.6 15.6 35 94 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.4 1,-0.2 185,-0.2 0.563 81.0 68.7 -79.0 -3.1 19.2 -15.8 15.9 36 95 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.349 101.6 37.6 -97.8 13.0 19.5 -15.5 12.1 37 96 A S < - 0 0 18 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.912 63.3-142.3-151.7 176.7 19.4 -11.7 11.8 38 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.297 61.7 98.5-137.2 13.3 20.7 -8.7 13.7 39 98 A N - 0 0 11 98,-0.1 83,-1.9 89,-0.1 2,-0.7 -0.828 57.7-144.3-103.8 141.1 18.0 -5.9 13.5 40 99 A F E +F 121 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.923 37.1 167.1 -93.3 117.3 15.5 -5.1 16.1 41 100 A A E -Fg 120 102A 0 79,-2.2 79,-3.1 -2,-0.7 2,-0.4 -0.996 16.1-168.6-138.0 133.1 12.5 -4.0 13.9 42 101 A V E -Fg 119 103A 0 60,-2.7 62,-3.0 -2,-0.4 77,-0.3 -0.943 34.5-103.4-123.1 138.5 8.9 -3.5 14.9 43 102 A G E + g 0 104A 1 75,-3.5 11,-2.8 -2,-0.4 62,-0.1 -0.317 42.4 175.5 -48.4 129.3 5.6 -3.0 12.9 44 103 A A + 0 0 10 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.128 54.1 41.1-135.9 22.8 5.1 0.8 13.2 45 104 A A S S- 0 0 33 7,-0.1 -1,-0.1 59,-0.1 9,-0.1 -0.933 99.2 -68.4-163.7 158.4 2.0 1.5 11.0 46 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.168 49.2 174.2 -60.0 149.4 -1.4 -0.3 10.4 47 106 A H B > -N 50 0B 44 3,-0.5 3,-1.7 -4,-0.1 5,-0.0 -0.965 40.8-118.9-151.7 143.4 -1.4 -3.6 8.6 48 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.734 113.8 47.2 -60.6 -19.4 -4.3 -5.9 8.1 49 108 A F T 3 S+ 0 0 84 62,-0.1 2,-0.4 64,-0.1 66,-0.1 0.327 104.2 71.6-104.3 8.6 -2.6 -8.8 10.1 50 109 A L B < -N 47 0B 23 -3,-1.7 -3,-0.5 1,-0.1 3,-0.1 -0.957 47.8-176.9-118.5 144.3 -1.6 -6.6 13.0 51 110 A H S S+ 0 0 143 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.387 77.9 34.4-115.5 -1.2 -3.8 -5.2 15.7 52 111 A R + 0 0 77 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.992 62.4 162.8-143.2 165.2 -1.0 -3.4 17.4 53 112 A Y - 0 0 61 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.970 47.0 -75.1-166.2 158.7 2.1 -1.7 16.4 54 113 A Y - 0 0 1 -11,-2.8 2,-0.8 -2,-0.3 3,-0.1 -0.544 38.1-160.4 -64.7 120.3 4.7 0.7 17.7 55 114 A Q > - 0 0 56 -2,-0.5 3,-1.7 1,-0.2 4,-0.3 -0.836 6.0-170.9-108.3 101.3 3.4 4.2 17.6 56 115 A R G > S+ 0 0 47 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.808 83.1 64.2 -61.6 -34.4 6.4 6.5 17.7 57 116 A Q G 3 S+ 0 0 137 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.713 100.4 53.2 -61.5 -21.0 4.2 9.6 18.3 58 117 A L G < S+ 0 0 90 -3,-1.7 2,-0.7 1,-0.1 -1,-0.2 0.438 91.1 87.3 -92.8 -1.0 3.1 8.1 21.7 59 118 A S X - 0 0 10 -3,-1.5 3,-1.0 -4,-0.3 -36,-0.1 -0.876 54.8-168.7-106.3 114.8 6.7 7.6 23.0 60 119 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.7 -4,-0.0 0.700 90.5 52.6 -72.7 -15.7 8.2 10.6 24.8 61 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 23,-0.1 0.460 81.8 117.7 -97.4 -4.0 11.6 8.9 24.8 62 121 A Y < - 0 0 48 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.370 42.4-171.3 -66.9 137.4 11.6 8.2 21.0 63 122 A R E -H 84 0A 149 21,-2.4 21,-2.2 -2,-0.1 2,-0.4 -0.985 18.9-133.4-132.9 125.3 14.4 9.8 18.9 64 123 A D E -H 83 0A 77 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.590 7.3-160.8 -74.4 125.1 14.5 9.7 15.1 65 124 A L E - 0 0 84 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.559 32.1-133.3 -81.2 -2.0 17.8 8.8 13.6 66 125 A R E + 0 0 228 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.875 68.1 111.5 53.9 44.1 16.6 10.3 10.2 67 126 A K E -H 82 0A 91 15,-0.6 15,-3.1 2,-0.0 -2,-0.2 -0.979 56.6-143.2-147.6 128.8 17.8 7.3 8.2 68 127 A G E -H 81 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.366 10.3-156.7 -81.8 168.3 15.7 4.7 6.3 69 128 A V E -H 80 0A 11 11,-2.3 11,-2.5 -2,-0.1 2,-0.4 -0.972 3.2-161.3-147.3 141.8 16.5 1.0 6.0 70 129 A Y E -H 79 0A 145 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 6.5-172.3-127.5 123.0 15.4 -1.5 3.4 71 130 A V E -H 78 0A 9 7,-3.1 7,-2.0 -2,-0.4 2,-0.3 -0.867 5.0-170.2-125.5 95.9 15.6 -5.3 4.1 72 131 A P E -H 77 0A 65 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.606 0.3-168.7 -82.6 141.5 14.8 -7.6 1.2 73 132 A Y E > -H 76 0A 103 3,-3.7 3,-0.6 -2,-0.3 -2,-0.0 -0.804 39.9-108.5-112.0 172.1 14.4 -11.4 1.7 74 133 A T T 3 S+ 0 0 150 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.888 122.8 34.2 -63.5 -31.5 14.2 -14.0 -1.1 75 134 A Q T 3 S- 0 0 167 34,-0.0 2,-0.3 -3,-0.0 -1,-0.2 0.296 131.5 -33.6-107.2 6.4 10.5 -14.2 -0.1 76 135 A G E < -H 73 0A 19 -3,-0.6 -3,-3.7 2,-0.0 2,-0.3 -0.974 58.6-119.2 168.2-167.2 9.5 -10.7 0.9 77 136 A K E -HI 72 108A 31 31,-2.2 31,-2.6 -2,-0.3 2,-0.3 -0.989 5.7-155.4-163.1 160.6 10.7 -7.6 2.6 78 137 A W E +HI 71 107A 3 -7,-2.0 -7,-3.1 -2,-0.3 2,-0.3 -0.986 16.9 178.8-130.9 153.8 10.4 -5.0 5.3 79 138 A E E +HI 70 106A 49 27,-2.4 26,-2.4 -2,-0.3 27,-1.8 -0.987 13.6 129.3-145.7 165.4 11.5 -1.4 5.3 80 139 A G E -HI 69 104A 6 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.4 -0.930 48.7 -60.7 178.4-165.4 11.4 1.5 7.7 81 140 A E E -HI 68 103A 79 22,-1.8 22,-2.8 -2,-0.3 -13,-0.2 -0.940 42.5-129.7-116.7 129.4 12.9 4.4 9.6 82 141 A L E +HI 67 102A 0 -15,-3.1 -17,-2.0 -2,-0.4 -15,-0.6 -0.583 41.8 140.7 -78.3 143.5 15.7 4.0 12.1 83 142 A G E -HI 64 101A 1 18,-1.9 18,-3.0 -19,-0.3 2,-0.3 -0.898 41.0-117.0-159.7-173.8 15.5 5.5 15.6 84 143 A T E +HI 63 100A 20 -21,-2.2 -21,-2.4 -2,-0.3 2,-0.3 -0.951 33.2 158.3-132.5 152.8 16.3 4.7 19.2 85 144 A D E - 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