==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-12 4I0D . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO,E.BRECHT . 387 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 29.2 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 . 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 . 54 14.0 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 . 30 7.8 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 0 1 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 . 3 4 2 3 3 4 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 60 A F >> 0 0 90 0, 0.0 3,-1.6 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 45.0 16.3 -17.4 36.6 2 61 A V T 34 + 0 0 132 1,-0.3 3,-0.5 2,-0.2 167,-0.0 0.817 360.0 59.2 -50.4 -38.8 12.8 -18.2 37.8 3 62 A E T 34 S+ 0 0 104 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.742 107.8 46.7 -62.7 -25.4 11.3 -14.9 36.4 4 63 A M T X4 S+ 0 0 6 -3,-1.6 3,-1.3 158,-0.0 159,-0.6 0.572 82.6 107.0 -96.2 -16.0 12.5 -15.9 32.8 5 64 A V T 3< S+ 0 0 55 -4,-0.9 157,-0.2 -3,-0.5 159,-0.0 -0.464 90.2 13.8 -64.6 135.6 11.3 -19.5 32.6 6 65 A D T 3 S+ 0 0 88 -2,-0.2 -1,-0.3 1,-0.1 156,-0.2 0.794 83.7 133.3 71.5 27.0 8.2 -19.8 30.3 7 66 A N < + 0 0 13 -3,-1.3 12,-0.6 154,-0.1 2,-0.4 0.398 54.4 75.5 -90.3 4.6 8.7 -16.3 28.8 8 67 A L E +AB 18 161A 0 153,-2.2 153,-0.8 10,-0.1 2,-0.3 -0.897 52.5 177.1-113.4 147.6 8.2 -17.6 25.2 9 68 A R E +A 17 0A 108 8,-1.9 8,-2.5 -2,-0.4 2,-0.2 -0.821 36.4 70.5-129.6 176.1 5.2 -18.6 23.3 10 69 A G E -A 16 0A 22 -2,-0.3 2,-0.3 6,-0.3 6,-0.2 -0.617 62.7-102.2 114.3-172.3 4.7 -19.8 19.7 11 70 A K E >> -A 15 0A 132 4,-1.2 4,-2.5 -2,-0.2 3,-0.7 -0.934 33.6 -98.3-147.8 166.2 5.6 -22.8 17.6 12 71 A S T 34 S+ 0 0 6 -2,-0.3 312,-0.2 1,-0.2 313,-0.2 0.782 118.4 55.8 -58.4 -33.0 8.2 -23.9 15.0 13 72 A G T 34 S+ 0 0 44 1,-0.2 -1,-0.2 2,-0.1 208,-0.1 0.790 123.7 20.3 -73.9 -28.6 5.9 -23.1 12.1 14 73 A Q T <4 S- 0 0 72 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.438 115.6-103.0-123.3 -10.0 5.1 -19.5 13.0 15 74 A G E < -A 11 0A 8 -4,-2.5 -4,-1.2 17,-0.1 2,-0.4 -0.038 27.7 -89.3 104.1 158.7 8.1 -18.6 15.3 16 75 A Y E -A 10 0A 3 17,-0.4 17,-3.4 202,-0.3 2,-0.3 -0.902 43.4-163.5-104.2 132.8 8.7 -18.2 19.0 17 76 A Y E -AC 9 32A 31 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.3 -0.866 12.4-158.9-126.9 150.8 8.1 -14.7 20.6 18 77 A V E -AC 8 31A 2 13,-2.6 13,-2.6 -2,-0.3 2,-0.3 -0.893 30.8-107.9-116.9 146.3 9.1 -12.9 23.8 19 78 A E E + C 0 30A 58 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.589 40.6 173.7 -72.5 137.1 7.4 -9.8 25.3 20 79 A M E - C 0 29A 0 9,-2.3 9,-2.5 -2,-0.3 2,-0.4 -0.954 22.3-142.1-137.7 154.3 9.2 -6.6 25.0 21 80 A T E -DC 88 28A 17 67,-2.1 67,-2.2 -2,-0.3 2,-0.4 -0.992 17.1-168.1-117.7 133.8 8.2 -3.0 25.9 22 81 A V E > -DC 87 27A 0 5,-2.3 5,-2.7 -2,-0.4 65,-0.2 -0.934 45.3 -3.7-120.9 140.3 9.3 -0.1 23.8 23 82 A G T 5S- 0 0 5 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 0.028 88.9 -43.1 82.9 179.5 9.0 3.6 24.6 24 83 A S T 5S+ 0 0 26 2,-0.1 36,-3.2 1,-0.1 37,-0.4 -0.979 127.8 32.4-141.1 127.4 7.6 5.6 27.4 25 84 A P T 5S- 0 0 94 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.610 120.0 -99.8 -66.1 164.7 5.2 5.0 28.6 26 85 A P T 5 - 0 0 90 0, 0.0 2,-0.7 0, 0.0 -3,-0.2 -0.288 30.4-158.8 -63.2 123.0 5.8 1.3 27.8 27 86 A Q E < -C 22 0A 28 -5,-2.7 -5,-2.3 -2,-0.1 2,-0.4 -0.925 16.4-143.2 -98.6 116.2 4.1 -0.2 24.7 28 87 A T E +C 21 0A 54 -2,-0.7 2,-0.3 -7,-0.2 -7,-0.2 -0.626 28.0 168.4 -79.0 130.8 4.0 -4.0 25.2 29 88 A L E -C 20 0A 2 -9,-2.5 -9,-2.3 -2,-0.4 2,-0.5 -0.968 36.1-119.9-142.6 151.7 4.6 -6.0 21.9 30 89 A N E -C 19 0A 14 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.873 34.7-162.1-100.2 130.0 5.3 -9.7 21.2 31 90 A I E -Ce 18 119A 0 -13,-2.6 -13,-2.6 -2,-0.5 89,-0.2 -0.967 17.8-122.6-127.4 124.0 8.6 -10.1 19.4 32 91 A L E -Ce 17 120A 15 87,-3.0 89,-3.2 -2,-0.4 2,-0.7 -0.405 25.1-131.2 -60.2 128.5 9.9 -13.0 17.3 33 92 A V E + e 0 121A 1 -17,-3.4 2,-0.5 87,-0.2 -17,-0.4 -0.784 32.7 179.1 -85.5 115.6 13.3 -14.4 18.7 34 93 A D E > + e 0 122A 10 87,-2.4 89,-2.5 -2,-0.7 3,-1.0 -0.870 24.6 175.6-129.7 96.0 15.5 -14.6 15.6 35 94 A T T 3 S+ 0 0 0 -2,-0.5 153,-0.5 1,-0.2 181,-0.2 0.472 79.6 71.3 -76.4 1.7 19.1 -15.8 16.0 36 95 A G T 3 S+ 0 0 14 151,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.366 101.2 34.3 -96.2 3.5 19.4 -15.6 12.1 37 96 A S < - 0 0 18 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.918 63.7-141.0-152.1 173.3 19.4 -11.8 11.8 38 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.261 63.3 97.9-134.5 13.4 20.7 -8.7 13.8 39 98 A N - 0 0 10 98,-0.1 83,-1.7 89,-0.1 2,-0.7 -0.857 59.5-142.5-106.3 138.2 18.0 -5.9 13.5 40 99 A F E +F 121 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.913 37.7 168.3 -90.4 116.9 15.4 -5.1 16.1 41 100 A A E -Fg 120 102A 0 79,-2.4 79,-3.1 -2,-0.7 2,-0.4 -0.999 14.5-175.0-139.2 130.9 12.4 -4.2 14.0 42 101 A V E -Fg 119 103A 0 60,-2.7 62,-3.0 -2,-0.4 77,-0.3 -0.979 37.0-100.2-128.0 139.9 8.8 -3.7 14.9 43 102 A G E + g 0 104A 1 75,-3.9 11,-3.2 -2,-0.4 62,-0.2 -0.301 40.7 176.9 -52.6 136.9 5.6 -3.1 12.9 44 103 A A + 0 0 10 60,-2.6 12,-0.3 9,-0.2 -1,-0.1 0.183 55.8 42.1-140.9 18.7 5.0 0.7 13.2 45 104 A A S S- 0 0 32 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.943 99.4 -67.9-158.3 160.4 1.9 1.4 11.1 46 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.257 49.2 176.7 -56.7 146.5 -1.4 -0.4 10.5 47 106 A H > - 0 0 47 3,-0.5 3,-1.9 -4,-0.1 59,-0.0 -0.966 40.4-119.6-148.4 143.9 -1.4 -3.8 8.8 48 107 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.776 114.9 46.8 -57.6 -25.0 -4.3 -6.1 8.1 49 108 A F T 3 S+ 0 0 88 64,-0.1 2,-0.4 62,-0.1 67,-0.3 0.261 105.7 69.3 -99.0 4.7 -2.6 -8.9 10.3 50 109 A L < + 0 0 24 -3,-1.9 -3,-0.5 1,-0.1 3,-0.1 -0.959 45.0 177.7-120.3 146.0 -1.7 -6.7 13.2 51 110 A H S S+ 0 0 161 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.631 79.5 36.9-113.9 -28.1 -4.0 -5.0 15.7 52 111 A R + 0 0 78 -7,-0.0 2,-0.3 -6,-0.0 -1,-0.3 -0.878 66.4 156.4-117.7 159.2 -1.2 -3.5 17.8 53 112 A Y - 0 0 55 -2,-0.3 2,-0.7 -3,-0.1 -9,-0.2 -0.941 51.2 -68.2-164.6 170.5 2.1 -2.0 16.6 54 113 A Y - 0 0 1 -11,-3.2 2,-0.9 -2,-0.3 3,-0.1 -0.695 39.5-159.5 -80.2 118.4 4.7 0.5 17.8 55 114 A Q > - 0 0 61 -2,-0.7 3,-1.5 1,-0.2 4,-0.5 -0.797 5.9-171.8 -96.2 93.8 3.3 4.1 17.9 56 115 A R G > S+ 0 0 43 -2,-0.9 3,-1.7 -12,-0.3 6,-0.3 0.900 83.4 61.8 -53.6 -36.6 6.4 6.3 17.8 57 116 A Q G 3 S+ 0 0 132 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.720 99.5 54.5 -64.3 -23.5 4.2 9.4 18.4 58 117 A L G < S+ 0 0 91 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.490 91.5 87.5 -85.0 -6.3 3.0 8.0 21.8 59 118 A S X - 0 0 10 -3,-1.7 3,-0.9 -4,-0.5 -36,-0.1 -0.866 56.3-166.6-101.2 116.4 6.6 7.5 23.1 60 119 A S T 3 S+ 0 0 104 -36,-3.2 -1,-0.1 -2,-0.6 -3,-0.0 0.666 90.9 51.9 -71.6 -15.3 8.2 10.6 24.9 61 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.439 80.3 119.2-103.9 -0.4 11.6 8.9 24.7 62 121 A Y < - 0 0 50 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.396 42.2-167.9 -66.3 136.4 11.7 8.1 21.0 63 122 A R E -H 84 0A 150 21,-2.7 21,-2.5 -2,-0.1 2,-0.3 -0.995 16.3-135.0-127.2 127.3 14.4 9.7 18.9 64 123 A D E -H 83 0A 47 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.618 6.9-161.2 -79.2 132.6 14.4 9.6 15.1 65 124 A L E - 0 0 74 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.516 30.8-133.4 -90.8 -4.8 17.7 8.7 13.5 66 125 A R E + 0 0 203 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.892 69.5 106.9 55.9 46.1 16.5 10.3 10.1 67 126 A K E - 0 0 97 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.949 57.0-146.3-152.4 131.3 17.6 7.3 8.1 68 127 A G E -H 81 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.395 9.9-154.8 -90.2 176.3 15.5 4.7 6.4 69 128 A V E -H 80 0A 11 11,-2.2 11,-2.3 -2,-0.1 2,-0.4 -0.981 3.9-157.5-156.4 140.6 16.4 1.0 5.9 70 129 A Y E -H 79 0A 147 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.989 7.7-173.3-130.0 118.2 15.2 -1.6 3.3 71 130 A V E -H 78 0A 8 7,-3.5 7,-1.7 -2,-0.4 2,-0.2 -0.825 5.2-170.9-120.2 92.3 15.4 -5.3 4.1 72 131 A P E -H 77 0A 62 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.614 1.2-168.8 -83.8 143.5 14.6 -7.7 1.2 73 132 A Y E > -H 76 0A 87 3,-3.6 3,-0.7 -2,-0.2 -2,-0.0 -0.709 38.4-108.6-111.1 176.5 14.2 -11.4 1.7 74 133 A T T 3 S+ 0 0 146 -2,-0.2 -1,-0.1 1,-0.2 3,-0.1 0.897 123.1 37.2 -63.8 -33.8 14.0 -14.2 -1.0 75 134 A Q T 3 S- 0 0 133 34,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.122 132.5 -37.9-108.4 10.8 10.4 -14.5 0.1 76 135 A G E < -H 73 0A 14 -3,-0.7 -3,-3.6 2,-0.0 2,-0.3 -0.980 59.7-114.0 157.2-162.5 9.3 -10.9 0.9 77 136 A K E -HI 72 108A 48 31,-2.2 31,-3.0 -2,-0.3 2,-0.3 -0.984 7.0-154.4-163.9 153.0 10.6 -7.6 2.4 78 137 A W E -HI 71 107A 4 -7,-1.7 -7,-3.5 -2,-0.3 2,-0.3 -0.976 15.4-178.3-129.4 153.5 10.3 -5.1 5.2 79 138 A E E +HI 70 106A 61 27,-2.2 26,-2.0 -2,-0.3 27,-1.4 -0.962 14.1 135.2-141.9 159.2 11.3 -1.4 5.2 80 139 A G E -HI 69 104A 6 -11,-2.3 -11,-2.2 -2,-0.3 2,-0.4 -0.965 47.4 -73.9-178.6-168.6 11.3 1.4 7.8 81 140 A E E -HI 68 103A 79 22,-1.6 22,-2.7 -2,-0.3 -13,-0.2 -0.933 41.8-130.1-120.5 130.5 12.8 4.4 9.6 82 141 A L E + I 0 102A 0 -15,-3.0 -17,-2.2 -2,-0.4 -16,-0.5 -0.569 41.1 139.2 -82.0 143.1 15.6 3.9 12.1 83 142 A G E -HI 64 101A 1 18,-1.5 18,-2.5 -19,-0.3 2,-0.3 -0.915 41.2-109.7-155.3-165.8 15.4 5.5 15.6 84 143 A T E +HI 63 100A 19 -21,-2.5 -21,-2.7 -2,-0.3 2,-0.3 -0.960 33.4 159.2-131.5 149.2 16.2 4.8 19.2 85 144 A D E - 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