==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-SEP-12 4H3J . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,M.MANDAL . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33352.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 219 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 84 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 6 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 6 6 4 6 6 9 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 59 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 103.8 36.8 -15.2 29.5 2 59 A S + 0 0 105 181,-0.3 3,-0.2 1,-0.2 182,-0.1 0.448 360.0 62.7 -95.4 1.6 33.9 -17.2 28.1 3 60 A F >> + 0 0 59 1,-0.1 3,-1.7 2,-0.1 4,-1.4 -0.331 53.8 150.2-122.4 55.9 32.7 -14.9 25.4 4 61 A V T 34 + 0 0 116 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.796 67.6 64.2 -56.0 -32.9 35.7 -14.7 23.1 5 62 A E T 34 S+ 0 0 96 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.786 112.6 34.9 -65.4 -24.1 33.6 -14.1 20.0 6 63 A M T X4 S+ 0 0 11 -3,-1.7 3,-1.3 171,-0.0 172,-0.7 0.618 88.8 109.2-105.5 -14.4 32.5 -10.7 21.4 7 64 A V T 3< S+ 0 0 35 -4,-1.4 170,-0.1 1,-0.3 87,-0.0 -0.396 89.5 12.0 -64.9 137.5 35.6 -9.6 23.3 8 65 A D T 3 S+ 0 0 88 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.767 85.0 132.2 66.9 31.5 37.2 -6.6 21.5 9 66 A N < + 0 0 18 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.405 48.4 83.7 -93.4 3.6 34.2 -6.0 19.2 10 67 A L E -AB 20 176A 1 166,-2.5 165,-2.5 10,-0.1 166,-0.8 -0.740 51.3-174.6-108.2 155.3 34.1 -2.2 19.8 11 68 A R E +A 19 0A 74 8,-1.8 8,-2.9 -2,-0.3 2,-0.3 -0.949 38.2 62.7-138.0 158.4 35.9 0.7 18.2 12 69 A G E -A 18 0A 6 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.837 61.5-103.7 128.1-165.6 35.9 4.4 18.9 13 70 A K E >> -A 17 0A 69 4,-1.4 4,-2.3 -2,-0.3 3,-1.6 -0.960 38.2 -92.1-158.5 162.7 36.8 6.8 21.8 14 71 A S T 34 S+ 0 0 13 -2,-0.3 325,-0.2 1,-0.3 4,-0.1 0.853 121.8 49.7 -53.4 -40.4 34.9 8.9 24.3 15 72 A G T 34 S+ 0 0 36 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.631 122.5 32.8 -75.5 -11.3 34.7 12.0 22.2 16 73 A Q T <4 S- 0 0 55 -3,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.526 111.1-116.8-117.0 -12.7 33.4 10.1 19.2 17 74 A G E < -A 13 0A 10 -4,-2.3 -4,-1.4 17,-0.1 2,-0.4 -0.133 27.8 -88.5 92.0 164.5 31.4 7.4 20.9 18 75 A Y E -A 12 0A 4 17,-0.4 17,-2.9 215,-0.3 2,-0.3 -0.944 44.1-168.0-114.3 135.0 32.0 3.6 20.7 19 76 A Y E -AC 11 34A 10 -8,-2.9 -8,-1.8 -2,-0.4 2,-0.3 -0.864 13.5-154.2-128.2 159.6 30.4 1.5 18.0 20 77 A V E -AC 10 33A 2 13,-2.4 13,-3.1 -2,-0.3 2,-0.3 -0.902 30.7-107.5-125.6 150.8 29.9 -2.2 17.1 21 78 A E E + C 0 32A 61 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.633 43.4 170.6 -81.3 136.3 29.5 -3.7 13.6 22 79 A M E - C 0 31A 0 9,-2.7 9,-2.5 -2,-0.3 2,-0.4 -0.918 23.1-139.3-136.3 164.2 25.9 -4.8 12.7 23 80 A T E -DC 90 30A 17 67,-2.7 67,-2.1 -2,-0.3 2,-0.4 -0.971 14.6-169.4-125.8 146.9 24.2 -6.1 9.6 24 81 A V E > +DC 89 29A 1 5,-2.0 5,-2.2 -2,-0.4 65,-0.2 -0.993 45.1 4.6-133.3 142.7 20.7 -5.2 8.4 25 82 A G T 5S- 0 0 6 63,-2.1 36,-0.1 -2,-0.4 4,-0.1 -0.034 87.8 -44.1 83.7 176.4 18.7 -6.7 5.6 26 83 A S T 5S+ 0 0 31 2,-0.1 36,-2.6 1,-0.1 37,-0.3 -0.982 130.9 28.8-134.2 115.9 18.9 -9.5 3.1 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.616 121.4-101.1 -67.7 161.4 21.5 -9.8 1.8 28 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.254 30.5-155.8 -60.3 133.6 23.2 -8.3 4.8 29 86 A Q E < -C 24 0A 31 -5,-2.2 -5,-2.0 -4,-0.1 2,-0.3 -0.953 17.2-137.1-109.0 118.2 24.3 -4.7 4.7 30 87 A T E +C 23 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.591 30.1 166.7 -81.4 135.7 27.1 -3.9 7.1 31 88 A L E -C 22 0A 4 -9,-2.5 -9,-2.7 -2,-0.3 2,-0.5 -0.984 35.8-122.0-145.2 149.5 27.0 -0.7 9.2 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.846 33.7-161.8 -94.7 130.6 28.9 0.6 12.2 33 90 A I E -Ce 20 121A 1 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.949 17.2-126.3-126.5 123.5 26.5 1.4 15.0 34 91 A L E -Ce 19 122A 15 87,-2.7 89,-3.4 -2,-0.5 2,-0.7 -0.395 25.2-130.0 -63.4 129.7 27.1 3.6 18.1 35 92 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.749 33.2 179.8 -85.6 117.0 26.3 1.7 21.4 36 93 A D E > + e 0 124A 18 87,-2.5 89,-2.4 -2,-0.7 3,-1.1 -0.862 26.2 176.0-129.0 100.0 24.0 4.0 23.3 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.483 80.3 71.3 -78.8 2.2 22.6 3.1 26.7 38 95 A G T 3 S+ 0 0 13 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.275 101.4 34.1 -99.2 6.8 21.0 6.5 26.9 39 96 A S < - 0 0 34 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.933 63.5-141.0-150.0 175.3 18.3 6.0 24.2 40 97 A S + 0 0 2 90,-0.4 2,-0.3 -2,-0.3 100,-0.2 0.237 63.1 95.6-131.6 15.8 16.0 3.1 23.0 41 98 A N - 0 0 15 98,-0.1 83,-1.9 89,-0.1 2,-0.7 -0.837 60.5-140.7-108.2 147.6 15.7 3.3 19.2 42 99 A F E +F 123 0A 7 -2,-0.3 62,-2.6 81,-0.2 2,-0.4 -0.935 38.8 170.0-102.0 111.3 17.7 1.5 16.6 43 100 A A E -Fg 122 104A 2 79,-2.2 79,-3.0 -2,-0.7 2,-0.3 -0.995 10.8-178.5-131.8 131.9 18.2 4.2 14.0 44 101 A V E -Fg 121 105A 0 60,-2.4 62,-3.0 -2,-0.4 77,-0.3 -0.959 37.3 -98.0-132.8 148.5 20.4 4.1 10.9 45 102 A G E + g 0 106A 1 75,-3.1 11,-2.9 -2,-0.3 62,-0.1 -0.424 40.1 174.4 -59.8 133.3 21.3 6.5 8.1 46 103 A A + 0 0 9 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.126 57.0 46.6-130.8 18.4 19.2 5.5 5.2 47 104 A A S S- 0 0 28 59,-0.3 9,-0.1 7,-0.1 7,-0.1 -0.979 97.6 -74.5-154.8 155.9 20.0 8.2 2.6 48 105 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.189 50.3 173.2 -55.0 143.0 23.1 9.8 1.3 49 106 A H > - 0 0 48 3,-0.4 3,-2.2 -4,-0.1 5,-0.1 -0.970 41.6-118.9-152.8 139.6 24.8 12.3 3.6 50 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.766 114.2 46.8 -50.0 -31.0 28.1 14.2 3.2 51 108 A F T 3 S+ 0 0 81 64,-0.1 2,-0.4 62,-0.0 65,-0.2 0.320 100.5 77.0 -99.2 9.2 29.5 12.6 6.4 52 109 A L < - 0 0 19 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.957 50.0-171.8-118.8 134.9 28.4 9.0 5.6 53 110 A H S S+ 0 0 132 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.465 80.0 20.4-101.6 -2.7 30.2 6.7 3.2 54 111 A R + 0 0 77 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.984 65.2 177.0-155.5 159.9 27.5 4.0 3.5 55 112 A Y - 0 0 67 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.981 41.6 -77.2-159.3 164.0 23.9 3.8 4.5 56 113 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.548 37.5-160.7 -70.7 123.1 20.9 1.4 4.8 57 114 A Q > - 0 0 61 -2,-0.4 3,-1.6 1,-0.2 4,-0.2 -0.862 7.6-174.6-110.3 94.5 19.3 0.8 1.4 58 115 A R G > S+ 0 0 43 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.822 80.1 63.3 -57.9 -35.9 15.9 -0.6 2.0 59 116 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.672 100.9 53.8 -66.8 -16.2 15.1 -1.2 -1.7 60 117 A L G < S+ 0 0 92 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.390 91.2 88.6 -97.1 1.8 18.0 -3.7 -1.7 61 118 A S X - 0 0 11 -3,-1.7 3,-1.0 -4,-0.2 -36,-0.1 -0.893 56.4-164.8-106.7 119.2 16.6 -5.8 1.2 62 119 A S T 3 S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.6 -4,-0.0 0.699 92.5 51.7 -70.3 -18.8 14.2 -8.6 0.4 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.373 79.4 123.9-100.8 3.8 13.2 -8.8 4.1 64 121 A Y < - 0 0 57 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.396 40.9-166.9 -65.1 137.3 12.5 -5.1 4.5 65 122 A R E -H 86 0A 147 21,-2.3 21,-2.2 -2,-0.1 2,-0.4 -0.993 14.3-137.9-129.9 124.5 9.0 -4.3 5.8 66 123 A D E -H 85 0A 96 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.681 9.0-165.6 -83.5 127.8 7.5 -0.7 5.8 67 124 A L E - 0 0 74 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.492 32.8-133.2 -88.8 -4.8 5.6 0.3 8.9 68 125 A R E + 0 0 218 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.896 67.9 107.2 55.0 48.4 4.2 3.3 7.0 69 126 A K E - 0 0 94 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.984 58.4-136.0-155.8 141.0 4.9 5.7 9.9 70 127 A G E -H 83 0A 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.441 8.6-155.3 -96.0 169.6 7.4 8.5 10.5 71 128 A V E -H 82 0A 6 11,-2.2 11,-2.7 -2,-0.1 2,-0.4 -0.989 5.2-168.7-145.5 134.5 9.5 9.3 13.5 72 129 A Y E -H 81 0A 109 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.992 1.4-169.1-129.5 125.5 10.9 12.7 14.5 73 130 A V E -H 80 0A 20 7,-2.7 7,-1.7 -2,-0.4 3,-0.1 -0.947 20.2-136.0-120.1 112.1 13.5 13.3 17.2 74 131 A P - 0 0 51 0, 0.0 3,-0.2 0, 0.0 -2,-0.0 -0.222 42.5 -63.5 -66.1 150.7 14.2 16.9 18.3 75 132 A Y S S+ 0 0 120 1,-0.2 4,-0.2 4,-0.1 36,-0.1 0.062 72.4 129.4 -35.8 126.6 17.6 18.5 18.9 76 133 A T S S- 0 0 122 2,-1.0 -1,-0.2 -3,-0.1 3,-0.1 0.268 101.3 -12.0-142.2 -59.5 19.6 17.0 21.7 77 134 A Q S S- 0 0 141 1,-1.2 2,-0.1 -3,-0.2 -2,-0.1 -0.556 140.0 -35.1-146.4 62.9 22.9 16.3 20.0 78 135 A G S S- 0 0 10 31,-0.0 -1,-1.2 2,-0.0 -2,-1.0 -0.063 75.5-115.4 94.1 158.6 21.6 17.0 16.5 79 136 A K E - I 0 110A 56 31,-2.5 31,-3.0 -4,-0.2 2,-0.3 -0.881 27.7-171.9-126.8 160.8 18.1 16.0 15.4 80 137 A W E -HI 73 109A 19 -7,-1.7 -7,-2.7 -2,-0.3 2,-0.3 -0.987 12.3-154.5-150.9 161.7 16.9 13.5 12.8 81 138 A E E +HI 72 108A 97 27,-2.8 26,-2.0 -2,-0.3 27,-1.6 -0.973 25.8 154.8-135.6 146.7 13.8 12.4 11.1 82 139 A G E -HI 71 106A 2 -11,-2.7 -11,-2.2 -2,-0.3 2,-0.4 -0.941 39.0 -98.7-159.9-176.4 13.0 9.0 9.6 83 140 A E E -HI 70 105A 81 22,-2.0 22,-3.0 -2,-0.3 -13,-0.2 -0.949 35.9-129.0-118.0 133.5 10.7 6.3 8.4 84 141 A L E + I 0 104A 1 -15,-3.1 -17,-2.1 -2,-0.4 -15,-0.5 -0.538 42.5 131.9 -85.5 147.4 9.9 3.2 10.5 85 142 A G E -HI 66 103A 2 18,-1.3 18,-2.8 -19,-0.3 2,-0.3 -0.921 42.2-113.5-168.7-176.0 10.1 -0.4 9.3 86 143 A T E +HI 65 102A 16 -21,-2.2 -21,-2.3 -2,-0.3 2,-0.3 -0.936 31.1 159.9-134.0 158.7 11.5 -3.8 10.3 87 144 A D E - I 0 101A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.4 -0.957 47.6 -77.0-163.0 173.6 14.2 -6.0 8.9 88 145 A L E - I 0 100A 50 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.723 50.8-170.8 -84.9 130.4 16.5 -8.9 9.9 89 146 A V E +DI 24 99A 1 10,-3.0 10,-2.4 -2,-0.4 2,-0.3 -0.961 9.7 175.2-128.0 141.4 19.4 -7.7 12.0 90 147 A S E -DI 23 98A 23 -67,-2.1 -67,-2.7 -2,-0.4 8,-0.1 -0.926 27.1-138.2-139.1 163.9 22.6 -9.4 13.2 91 148 A I > - 0 0 7 6,-0.5 3,-0.8 4,-0.4 -69,-0.2 -0.935 15.2-156.0-124.2 103.4 25.8 -8.6 15.1 92 149 A P T 3 S+ 0 0 48 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.869 94.7 39.8 -46.3 -47.8 28.8 -10.3 13.4 93 150 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.557 115.0 65.9-103.2 65.1 30.9 -10.3 16.5 94 151 A G S < S- 0 0 0 -2,-0.9 2,-0.1 -3,-0.8 -87,-0.1 -0.578 99.6 -23.3-152.0-147.9 28.0 -11.1 18.8 95 152 A P - 0 0 21 0, 0.0 2,-2.2 0, 0.0 -4,-0.4 -0.505 66.8-113.8 -74.2 147.2 25.5 -13.9 19.5 96 153 A N S S+ 0 0 126 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.430 80.8 103.3 -85.0 69.1 25.1 -16.2 16.6 97 154 A V - 0 0 48 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.954 56.7-147.2-143.0 160.7 21.5 -15.2 16.0 98 155 A T E - I 0 90A 83 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.998 21.9-174.5-130.5 134.7 19.5 -13.1 13.6 99 156 A V E - I 0 89A 2 -10,-2.4 -10,-3.0 -2,-0.4 2,-0.7 -0.900 29.7-115.4-131.5 158.2 16.4 -11.3 14.7 100 157 A R E + I 0 88A 52 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.846 48.4 170.0 -93.0 123.1 13.6 -9.2 13.2 101 158 A A E - 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