==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-FEB-12 4DJU . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,J.CUMMING . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33203.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 66.5 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 . 222 28.5 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 . 6 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 0.3 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 . 86 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.2 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 . 4 8 4 6 6 8 0 2 0 0 2 0 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 60 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 103.8 36.7 -15.4 29.6 2 59 A S + 0 0 105 181,-0.3 3,-0.2 1,-0.2 182,-0.1 0.374 360.0 63.5 -96.1 5.4 33.8 -17.4 28.2 3 60 A F >> + 0 0 61 1,-0.1 3,-1.6 2,-0.1 4,-1.3 -0.343 53.8 149.8-124.8 53.7 32.6 -15.0 25.4 4 61 A V T 34 + 0 0 117 -3,-0.3 3,-0.4 1,-0.3 -1,-0.1 0.842 67.5 62.9 -52.3 -41.0 35.6 -14.9 23.1 5 62 A E T 34 S+ 0 0 105 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.754 112.9 36.7 -58.2 -27.5 33.5 -14.3 19.9 6 63 A M T X4 S+ 0 0 12 -3,-1.6 3,-1.2 171,-0.0 172,-0.7 0.603 88.6 108.6-102.6 -15.8 32.3 -10.9 21.4 7 64 A V T 3< S+ 0 0 37 -4,-1.3 170,-0.1 -3,-0.4 172,-0.0 -0.402 89.7 11.4 -64.4 138.0 35.4 -9.7 23.2 8 65 A D T 3 S+ 0 0 90 149,-0.1 -1,-0.2 1,-0.1 169,-0.2 0.762 84.9 131.8 67.0 29.4 37.1 -6.7 21.4 9 66 A N < + 0 0 17 -3,-1.2 12,-0.6 84,-0.1 2,-0.3 0.408 50.2 82.6 -90.9 0.4 34.0 -6.2 19.1 10 67 A L E +AB 20 176A 0 166,-2.4 165,-2.6 10,-0.1 166,-0.8 -0.781 50.9 179.5-104.0 154.4 33.9 -2.3 19.8 11 68 A R E +A 19 0A 72 8,-1.8 8,-3.0 -2,-0.3 2,-0.3 -0.913 37.5 63.2-140.2 165.1 35.8 0.6 18.2 12 69 A G E -A 18 0A 7 158,-0.5 2,-0.3 -2,-0.3 6,-0.3 -0.786 63.4-102.1 120.8-162.8 35.7 4.3 18.8 13 70 A K E > -A 17 0A 64 4,-1.3 4,-2.2 -2,-0.3 3,-0.5 -0.964 34.8 -90.4-159.1 168.0 36.4 6.7 21.7 14 71 A S T 4 S+ 0 0 10 -2,-0.3 325,-0.2 1,-0.2 4,-0.1 0.841 118.5 49.7 -55.4 -43.2 34.6 8.8 24.3 15 72 A G T 4 S+ 0 0 26 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.806 125.2 25.7 -66.6 -36.1 34.2 12.0 22.3 16 73 A Q T 4 S- 0 0 51 -3,-0.5 -2,-0.2 1,-0.2 -1,-0.2 0.486 115.4-107.1-109.0 -7.5 32.8 10.4 19.1 17 74 A G E < -A 13 0A 8 -4,-2.2 -4,-1.3 17,-0.1 2,-0.4 0.006 24.5 -89.2 97.8 157.4 31.2 7.3 20.6 18 75 A Y E -A 12 0A 2 17,-0.4 17,-2.9 215,-0.3 2,-0.3 -0.873 45.5-167.4-103.8 134.5 31.8 3.5 20.7 19 76 A Y E -AC 11 34A 4 -8,-3.0 -8,-1.8 -2,-0.4 2,-0.3 -0.895 16.1-154.2-130.1 157.2 30.3 1.4 18.0 20 77 A V E -AC 10 33A 1 13,-2.4 13,-2.6 -2,-0.3 2,-0.3 -0.906 30.7-109.7-123.3 146.5 29.7 -2.3 17.0 21 78 A E E + C 0 32A 60 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.630 43.1 171.2 -79.1 138.2 29.3 -3.8 13.6 22 79 A M E - C 0 31A 0 9,-2.9 9,-2.6 -2,-0.3 2,-0.4 -0.900 23.7-137.8-136.4 164.4 25.8 -4.9 12.6 23 80 A T E -DC 90 30A 16 67,-2.5 67,-1.8 -2,-0.3 2,-0.4 -0.977 14.7-168.7-124.9 146.2 24.1 -6.2 9.5 24 81 A V E > +DC 89 29A 0 5,-2.1 5,-2.4 -2,-0.4 65,-0.2 -0.991 45.7 1.3-131.7 139.2 20.6 -5.2 8.2 25 82 A G T 5S- 0 0 6 63,-2.1 36,-0.1 -2,-0.4 4,-0.1 -0.024 87.9 -44.5 84.3 177.4 18.5 -6.7 5.5 26 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.983 130.8 30.3-132.5 116.5 18.8 -9.6 3.0 27 84 A P T 5S- 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.627 121.8-102.1 -63.8 158.4 21.4 -9.8 1.5 28 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.300 29.9-154.0 -61.7 133.8 23.1 -8.4 4.7 29 86 A Q E < -C 24 0A 32 -5,-2.4 -5,-2.1 -4,-0.1 2,-0.3 -0.953 16.9-137.5-106.0 116.0 24.2 -4.7 4.6 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.598 30.4 167.9 -78.0 131.6 27.1 -4.1 7.0 31 88 A L E -C 22 0A 3 -9,-2.6 -9,-2.9 -2,-0.3 2,-0.4 -0.981 35.1-124.4-139.5 150.5 26.9 -0.8 9.1 32 89 A N E -C 21 0A 3 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.838 34.1-160.4 -94.7 131.5 28.8 0.5 12.1 33 90 A I E -Ce 20 121A 0 -13,-2.6 -13,-2.4 -2,-0.4 89,-0.3 -0.969 17.2-122.2-128.4 125.1 26.4 1.3 14.9 34 91 A L E -Ce 19 122A 14 87,-3.1 89,-3.4 -2,-0.4 2,-0.7 -0.346 24.4-131.3 -61.7 129.3 26.8 3.5 18.0 35 92 A V E + e 0 123A 0 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.777 34.3 179.1 -85.5 111.0 26.2 1.7 21.3 36 93 A D E > + e 0 124A 15 87,-2.5 89,-2.6 -2,-0.7 3,-1.0 -0.861 26.2 173.8-125.2 99.4 23.8 4.0 23.2 37 94 A T T 3 S+ 0 0 1 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.485 80.3 68.6 -77.7 -0.2 22.5 3.1 26.6 38 95 A G T 3 S+ 0 0 14 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.259 102.2 37.6-100.4 4.9 20.8 6.6 26.8 39 96 A S < - 0 0 32 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.910 63.8-142.5-147.2 173.2 18.1 6.0 24.0 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.278 62.7 95.3-131.5 12.8 15.8 3.2 22.8 41 98 A N - 0 0 13 98,-0.1 83,-1.7 89,-0.1 2,-0.7 -0.843 60.4-141.6-106.1 144.5 15.6 3.3 19.0 42 99 A F E +F 123 0A 6 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.925 39.1 169.0 -98.9 112.1 17.6 1.3 16.5 43 100 A A E -Fg 122 104A 0 79,-2.1 79,-3.2 -2,-0.7 2,-0.3 -1.000 13.3-173.6-135.0 132.1 18.0 4.0 13.8 44 101 A V E -Fg 121 105A 0 60,-2.3 62,-3.2 -2,-0.4 77,-0.3 -0.961 36.5 -98.3-128.4 146.5 20.3 4.0 10.7 45 102 A G E + g 0 106A 1 75,-3.3 11,-2.8 -2,-0.3 62,-0.1 -0.376 41.7 173.3 -56.5 128.2 21.3 6.4 8.0 46 103 A A + 0 0 10 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.170 58.2 44.6-129.0 17.3 19.1 5.5 5.0 47 104 A A S S- 0 0 30 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.975 99.9 -72.9-154.2 155.2 19.9 8.3 2.6 48 105 A P + 0 0 106 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.198 50.9 174.1 -55.2 141.4 23.1 10.1 1.4 49 106 A H > - 0 0 52 3,-0.4 3,-2.1 -4,-0.1 5,-0.0 -0.978 41.9-118.6-146.1 141.9 24.8 12.4 4.0 50 107 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.788 115.6 46.1 -52.2 -30.3 28.1 14.2 3.7 51 108 A F T 3 S+ 0 0 93 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.278 99.5 82.4 -96.8 7.2 29.5 12.3 6.8 52 109 A L < - 0 0 20 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.958 46.0-177.8-115.7 128.3 28.3 8.8 5.7 53 110 A H S S+ 0 0 137 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.540 81.4 19.9 -97.8 -6.2 30.3 6.6 3.3 54 111 A R + 0 0 72 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.977 66.2 177.1-153.0 160.5 27.5 4.0 3.5 55 112 A Y - 0 0 70 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.977 41.3 -77.3-161.0 161.8 23.8 3.7 4.4 56 113 A Y - 0 0 2 -11,-2.8 2,-0.8 -2,-0.3 -31,-0.1 -0.538 35.6-160.4 -68.9 125.0 20.9 1.3 4.6 57 114 A Q > - 0 0 65 -2,-0.3 3,-1.6 1,-0.2 4,-0.2 -0.873 7.3-174.9-111.7 90.9 19.3 0.8 1.2 58 115 A R G > S+ 0 0 43 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.854 80.6 63.2 -56.2 -38.4 15.8 -0.6 1.9 59 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.645 101.5 53.4 -63.0 -15.4 15.0 -1.2 -1.9 60 117 A L G < S+ 0 0 92 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.409 91.2 87.3 -98.1 -2.6 17.9 -3.7 -1.9 61 118 A S X - 0 0 10 -3,-1.9 3,-0.9 -4,-0.2 -36,-0.1 -0.901 56.5-165.5-104.3 118.8 16.6 -5.8 1.0 62 119 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.687 92.2 52.4 -70.7 -19.7 14.1 -8.5 0.2 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.393 79.6 122.7 -99.1 0.5 13.1 -8.8 3.9 64 121 A Y < - 0 0 57 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.403 42.4-166.3 -63.8 136.1 12.4 -5.1 4.4 65 122 A R E -H 86 0A 149 21,-2.3 21,-2.3 -2,-0.1 2,-0.5 -0.996 14.4-137.8-128.3 124.0 8.9 -4.3 5.7 66 123 A D E -H 85 0A 86 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.717 9.7-165.9 -83.2 126.1 7.5 -0.8 5.5 67 124 A L E - 0 0 76 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.492 32.6-133.4 -86.4 -5.4 5.5 0.3 8.7 68 125 A R E + 0 0 228 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.897 66.8 112.8 53.0 48.5 4.1 3.3 6.8 69 126 A K E - 0 0 95 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.977 57.6-138.5-152.0 135.9 4.9 5.7 9.7 70 127 A G E -H 83 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.436 11.3-153.5 -89.0 164.2 7.3 8.6 10.2 71 128 A V E -H 82 0A 8 11,-2.3 11,-2.7 -2,-0.1 2,-0.5 -0.992 4.0-165.3-142.9 131.5 9.3 9.3 13.3 72 129 A Y E -H 81 0A 114 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 7.4-177.6-121.3 116.7 10.6 12.7 14.5 73 130 A V E +H 80 0A 19 7,-3.1 7,-1.6 -2,-0.5 2,-0.3 -0.736 3.0 177.5-122.7 86.1 13.3 12.7 17.1 74 131 A P E +H 79 0A 53 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.617 7.0 175.5 -82.9 145.4 14.4 16.1 18.4 75 132 A Y E > -H 78 0A 87 3,-2.9 3,-1.1 -2,-0.3 -2,-0.0 -0.840 47.2 -80.3-137.4 173.0 17.1 16.3 21.1 76 133 A T T 3 S+ 0 0 143 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.878 124.7 24.2 -41.3 -58.3 18.9 19.2 22.8 77 134 A Q T 3 S- 0 0 151 34,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.276 131.1 -29.3-101.4 13.0 21.6 19.7 20.2 78 135 A G E < -H 75 0A 11 -3,-1.1 -3,-2.9 2,-0.0 2,-0.3 -0.941 58.1-119.1 174.0-153.6 19.9 18.4 17.1 79 136 A K E -HI 74 110A 64 31,-2.2 31,-3.0 -2,-0.3 2,-0.3 -0.973 3.1-150.2-171.8 160.8 17.5 16.0 15.6 80 137 A W E -HI 73 109A 12 -7,-1.6 -7,-3.1 -2,-0.3 2,-0.3 -0.977 12.2-169.4-139.2 150.2 16.9 13.1 13.3 81 138 A E E +HI 72 108A 54 27,-2.8 26,-1.9 -2,-0.3 27,-1.7 -0.987 19.2 139.2-136.3 152.2 13.8 12.1 11.3 82 139 A G E -HI 71 106A 5 -11,-2.7 -11,-2.3 -2,-0.3 2,-0.4 -0.927 44.7 -79.2-170.4-168.3 12.9 9.0 9.5 83 140 A E E -HI 70 105A 85 22,-2.0 22,-3.2 -2,-0.3 -13,-0.2 -0.950 39.1-129.5-118.9 129.7 10.7 6.2 8.3 84 141 A L E + I 0 104A 2 -15,-3.1 -17,-2.0 -2,-0.4 -15,-0.5 -0.538 42.2 133.7 -82.6 143.7 9.8 3.2 10.4 85 142 A G E -HI 66 103A 3 18,-1.4 18,-3.0 -19,-0.2 2,-0.3 -0.910 41.5-115.8-165.0-178.4 10.1 -0.4 9.2 86 143 A T E +HI 65 102A 16 -21,-2.3 -21,-2.3 -2,-0.3 2,-0.3 -0.943 31.4 158.2-131.2 158.7 11.4 -3.8 10.2 87 144 A D E - 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0 0 82 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.993 23.6-171.7-126.6 131.6 19.3 -13.2 13.4 99 156 A V E - I 0 89A 3 -10,-2.6 -10,-2.9 -2,-0.4 2,-0.7 -0.915 28.5-119.8-126.2 154.8 16.2 -11.3 14.6 100 157 A R E + I 0 88A 51 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.843 48.5 172.2 -90.9 120.2 13.4 -9.3 13.1 101 158 A A E - I 0 87A 2 -14,-2.6 -14,-1.7 -2,-0.7 2,-0.2 -0.916 38.2-101.2-132.0 155.4 13.7 -5.8 14.5 102 159 A N E - I 0 86A 29 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.486 38.8-171.0 -68.1 138.3 12.3 -2.3 14.2 103 160 A I E - I 0 85A 3 -18,-3.0 -18,-1.4 -2,-0.2 2,-0.7 -0.984 18.1-148.6-135.6 126.3 14.5 0.0 12.2 104 161 A A E -gI 43 84A 1 -62,-2.5 -60,-2.3 -2,-0.4 2,-0.9 -0.849 18.2-145.8 -92.1 114.9 14.1 3.8 11.8 105 162 A A E -gI 44 83A 1 -22,-3.2 -22,-2.0 -2,-0.7 2,-0.5 -0.769 17.2-136.4 -84.6 104.3 15.5 4.6 8.4 106 163 A I E +gI 45 82A 4 -62,-3.2 -60,-2.5 -2,-0.9 -59,-0.3 -0.555 35.4 164.4 -70.9 118.5 17.0 8.1 8.9 107 164 A T E + 0 0 46 -26,-1.9 2,-0.3 -2,-0.5 -25,-0.2 0.625 67.1 20.2-106.0 -23.2 16.1 10.4 5.9 108 165 A E E + I 0 81A 126 -27,-1.7 -27,-2.8 2,-0.0 -1,-0.3 -0.988 66.8 166.6-149.3 142.8 16.9 13.8 7.4 109 166 A S E - 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