==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-JUL-07 2QMF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.O.STRICKLAND,U.ISERLOH . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32954.0 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 . 220 28.2 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 . 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 . 66 8.5 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 8 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 8 2 0 0 0 0 2 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 57 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 115.8 36.7 -15.3 29.4 2 59 A S + 0 0 105 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.320 360.0 63.9-100.1 7.4 33.9 -17.5 27.9 3 60 A F >> + 0 0 58 1,-0.1 3,-1.9 2,-0.1 4,-1.2 -0.327 52.4 150.3-126.4 53.4 32.8 -15.1 25.1 4 61 A V T 34 + 0 0 115 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.767 67.2 66.3 -55.3 -29.2 35.8 -14.9 22.9 5 62 A E T 34 S+ 0 0 99 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.769 111.0 34.4 -67.0 -23.8 33.7 -14.3 19.8 6 63 A M T X4 S+ 0 0 11 -3,-1.9 3,-1.3 171,-0.0 172,-0.7 0.571 89.6 112.7-107.1 -11.1 32.5 -11.0 21.2 7 64 A V T 3< S+ 0 0 36 -4,-1.2 170,-0.1 1,-0.3 -3,-0.0 -0.398 88.7 9.4 -63.8 134.9 35.7 -9.9 23.0 8 65 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.775 85.1 133.4 66.1 31.6 37.3 -6.8 21.3 9 66 A N < + 0 0 19 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.397 48.6 85.3 -92.3 3.9 34.3 -6.2 18.9 10 67 A L E -AB 20 176A 0 166,-2.4 165,-2.9 10,-0.1 166,-0.8 -0.730 50.6-177.9-106.9 156.9 34.1 -2.5 19.6 11 68 A R E +A 19 0A 70 8,-1.6 8,-3.0 164,-0.3 2,-0.3 -0.952 37.5 60.5-143.0 159.1 36.0 0.5 18.0 12 69 A G E -A 18 0A 8 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.830 63.5-100.5 124.3-161.7 36.0 4.2 18.6 13 70 A K E >> -A 17 0A 64 4,-1.2 4,-2.1 -2,-0.3 3,-1.2 -0.972 35.4 -92.8-159.9 164.6 36.8 6.6 21.5 14 71 A S T 34 S+ 0 0 10 -2,-0.3 325,-0.2 1,-0.2 326,-0.1 0.863 117.8 53.4 -53.6 -42.3 35.0 8.6 24.1 15 72 A G T 34 S+ 0 0 25 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.679 123.9 23.5 -70.5 -19.9 34.7 11.8 22.1 16 73 A Q T <4 S- 0 0 51 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.417 115.6-105.3-123.3 -3.5 33.1 10.3 19.0 17 74 A G E < -A 13 0A 10 -4,-2.1 -4,-1.2 17,-0.1 2,-0.4 0.031 25.7 -90.2 96.0 155.3 31.5 7.2 20.5 18 75 A Y E -A 12 0A 4 215,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.872 45.0-168.9-103.6 135.2 32.1 3.4 20.5 19 76 A Y E -AC 11 34A 4 -8,-3.0 -8,-1.6 -2,-0.4 2,-0.3 -0.886 15.7-152.6-129.9 158.6 30.5 1.3 17.8 20 77 A V E -AC 10 33A 2 13,-2.4 13,-3.1 -2,-0.3 2,-0.3 -0.911 29.3-110.7-124.2 148.8 29.9 -2.3 16.9 21 78 A E E + C 0 32A 59 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.620 42.5 167.8 -81.7 140.2 29.5 -3.8 13.4 22 79 A M E - C 0 31A 0 9,-2.7 9,-2.6 -2,-0.3 2,-0.4 -0.908 24.8-137.7-141.3 167.5 26.0 -5.0 12.5 23 80 A T E -DC 90 30A 17 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.980 14.8-168.1-130.3 146.3 24.3 -6.1 9.3 24 81 A V E > +DC 89 29A 1 5,-2.0 5,-2.0 -2,-0.4 65,-0.2 -0.989 45.9 6.0-133.3 141.7 20.8 -5.2 8.2 25 82 A G T 5S- 0 0 5 63,-2.0 4,-0.1 -2,-0.4 36,-0.1 -0.049 87.7 -46.4 85.2 176.3 18.7 -6.7 5.4 26 83 A S T 5S+ 0 0 30 1,-0.1 36,-2.6 2,-0.1 37,-0.3 -0.982 130.4 30.1-135.3 116.8 18.9 -9.5 2.9 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.618 121.3-101.9 -67.8 160.7 21.5 -9.8 1.4 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.256 29.6-155.9 -59.2 133.3 23.2 -8.3 4.5 29 86 A Q E < -C 24 0A 31 -5,-2.0 -5,-2.0 -4,-0.1 2,-0.3 -0.963 18.0-136.3-109.7 117.7 24.3 -4.7 4.4 30 87 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.576 31.3 166.9 -79.2 131.3 27.2 -4.0 6.8 31 88 A L E -C 22 0A 4 -9,-2.6 -9,-2.7 -2,-0.3 2,-0.5 -0.987 34.4-125.0-142.3 149.6 27.0 -0.9 9.0 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.844 32.0-159.1 -96.3 132.3 28.9 0.4 12.0 33 90 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.2 -0.951 16.7-124.3-125.3 125.9 26.5 1.3 14.9 34 91 A L E -Ce 19 122A 12 87,-2.9 89,-3.2 -2,-0.5 2,-0.7 -0.384 26.0-131.7 -62.1 128.8 27.0 3.5 17.9 35 92 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.765 32.5 178.0 -85.9 115.5 26.4 1.7 21.2 36 93 A D E > + e 0 124A 9 87,-2.4 89,-2.6 -2,-0.7 3,-1.0 -0.877 25.3 173.9-127.4 101.7 24.1 3.9 23.2 37 94 A T T 3 S+ 0 0 1 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.498 79.6 72.4 -79.3 -0.7 22.8 2.8 26.6 38 95 A G T 3 S+ 0 0 11 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.342 101.4 30.6 -95.7 3.9 21.3 6.3 26.9 39 96 A S < - 0 0 9 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.910 64.2-136.8-149.3 178.0 18.4 5.9 24.3 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.247 63.6 98.4-130.6 14.5 16.1 3.2 23.0 41 98 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.872 55.2-147.6-108.3 140.4 15.8 3.5 19.2 42 99 A F E +F 123 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.918 35.8 161.6-101.4 117.2 17.7 1.5 16.6 43 100 A A E -Fg 122 104A 0 79,-2.1 79,-3.0 -2,-0.7 2,-0.3 -0.998 18.8-170.3-142.0 145.1 18.2 3.9 13.6 44 101 A V E -Fg 121 105A 0 60,-2.2 62,-2.6 -2,-0.4 77,-0.3 -0.982 37.0 -95.1-136.5 147.1 20.5 4.0 10.7 45 102 A G E + g 0 106A 1 75,-3.2 11,-3.0 -2,-0.3 62,-0.1 -0.362 40.3 175.2 -56.7 134.9 21.4 6.5 8.0 46 103 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.088 59.1 42.7-132.1 21.8 19.2 5.6 5.0 47 104 A A S S- 0 0 29 59,-0.1 -1,-0.1 7,-0.1 7,-0.1 -0.970 98.7 -71.6-161.3 154.4 20.1 8.5 2.6 48 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.153 50.5 171.7 -53.1 142.8 23.2 10.3 1.5 49 106 A H > - 0 0 55 3,-0.4 3,-2.1 -4,-0.1 5,-0.1 -0.970 43.0-116.2-152.7 142.4 24.9 12.6 4.0 50 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.761 115.5 46.3 -51.0 -31.0 28.2 14.4 3.9 51 108 A F T 3 S+ 0 0 93 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.354 100.2 80.4 -97.5 5.7 29.6 12.5 6.9 52 109 A L < - 0 0 21 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.927 46.4-176.4-114.7 135.8 28.5 9.0 5.7 53 110 A H S S+ 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.327 80.4 18.6-108.1 5.7 30.3 6.8 3.1 54 111 A R + 0 0 75 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.963 66.4 177.3-164.0 159.1 27.6 4.2 3.3 55 112 A Y - 0 0 72 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.983 41.0 -73.1-162.6 164.1 24.0 3.8 4.3 56 113 A Y - 0 0 3 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.1 -0.493 36.8-161.6 -68.4 122.4 21.0 1.5 4.5 57 114 A Q > - 0 0 67 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.840 6.8-174.8-111.2 93.0 19.4 0.9 1.1 58 115 A R G > S+ 0 0 43 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.809 79.7 63.1 -55.9 -37.7 15.9 -0.5 1.8 59 116 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.634 101.0 54.6 -66.5 -12.9 15.1 -1.1 -1.9 60 117 A L G < S+ 0 0 92 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.408 91.2 86.5 -99.9 0.4 18.0 -3.6 -2.0 61 118 A S X - 0 0 11 -3,-1.7 3,-0.9 -4,-0.2 -36,-0.1 -0.909 56.7-165.0-107.0 120.8 16.7 -5.7 1.0 62 119 A S T 3 S+ 0 0 103 -36,-2.6 -1,-0.1 -2,-0.6 -4,-0.0 0.679 92.2 52.6 -73.1 -19.8 14.2 -8.5 0.2 63 120 A T T 3 S+ 0 0 28 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.364 79.9 123.2 -98.1 4.1 13.2 -8.7 3.8 64 121 A Y < - 0 0 56 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.432 41.8-166.6 -66.8 136.9 12.5 -5.0 4.3 65 122 A R E -H 86 0A 148 21,-2.2 21,-2.1 -2,-0.1 2,-0.4 -0.991 14.3-138.0-130.0 123.5 9.0 -4.2 5.6 66 123 A D E -H 85 0A 84 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.672 10.3-167.5 -82.3 124.6 7.6 -0.7 5.5 67 124 A L E - 0 0 74 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.439 31.9-134.7 -89.8 0.5 5.7 0.3 8.7 68 125 A R E + 0 0 225 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.873 65.0 111.7 47.7 49.9 4.3 3.4 6.9 69 126 A K E - 0 0 94 15,-0.5 15,-2.8 2,-0.0 -2,-0.2 -0.993 61.0-129.1-151.5 141.2 5.0 5.7 9.8 70 127 A G E -H 83 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.466 20.3-164.0 -87.0 162.3 7.4 8.6 10.5 71 128 A V E -H 82 0A 9 11,-2.0 11,-2.8 -2,-0.1 2,-0.4 -0.993 5.6-171.0-148.4 141.6 9.6 8.9 13.5 72 129 A Y E -H 81 0A 99 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 0.9-171.9-137.5 128.9 11.5 11.8 15.1 73 130 A V E -H 80 0A 8 7,-2.3 7,-1.4 -2,-0.4 2,-0.8 -0.938 4.4-170.3-128.4 112.3 14.1 11.8 17.9 74 131 A P E -H 79 0A 55 0, 0.0 5,-0.2 0, 0.0 2,-0.0 -0.857 16.7-172.1 -98.7 100.6 15.4 15.0 19.4 75 132 A Y - 0 0 50 3,-2.3 -36,-0.0 -2,-0.8 -2,-0.0 -0.223 41.8 -98.7 -80.5-178.6 18.3 14.0 21.6 76 133 A T S S+ 0 0 114 1,-0.1 -1,-0.1 -2,-0.0 3,-0.1 0.934 122.2 32.1 -65.2 -43.2 20.1 16.4 24.0 77 134 A Q S S- 0 0 143 1,-0.1 2,-0.2 35,-0.0 -1,-0.1 0.913 128.7 -20.5 -80.0 -54.5 22.8 16.8 21.3 78 135 A G - 0 0 3 34,-0.0 -3,-2.3 -5,-0.0 2,-0.3 -0.764 58.2-130.6-144.5-167.6 21.3 16.5 17.9 79 136 A K E -HI 74 110A 73 31,-2.3 31,-3.0 -5,-0.2 2,-0.3 -0.977 10.0-168.4-152.7 160.4 18.3 15.1 16.1 80 137 A W E -HI 73 109A 1 -7,-1.4 -7,-2.3 -2,-0.3 2,-0.4 -0.979 8.9-152.1-147.5 157.6 17.1 12.9 13.2 81 138 A E E +HI 72 108A 84 27,-3.2 26,-2.3 -2,-0.3 27,-1.8 -0.968 29.7 146.2-128.4 147.3 13.9 12.2 11.4 82 139 A G E -HI 71 106A 6 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.4 -0.899 43.2 -85.9-161.2-168.7 13.1 9.0 9.5 83 140 A E E -HI 70 105A 84 22,-2.0 22,-3.1 -2,-0.3 -13,-0.2 -0.960 37.9-128.7-120.3 130.7 10.8 6.3 8.4 84 141 A L E + I 0 104A 1 -15,-2.8 -17,-2.0 -2,-0.4 -15,-0.5 -0.470 42.8 130.7 -80.6 148.4 9.9 3.2 10.4 85 142 A G E -HI 66 103A 2 18,-1.2 18,-3.0 -19,-0.3 2,-0.3 -0.930 42.4-114.8-171.5-175.9 10.2 -0.4 9.2 86 143 A T E +HI 65 102A 16 -21,-2.1 -21,-2.2 -2,-0.3 2,-0.3 -0.933 31.5 158.2-135.4 160.3 11.5 -3.8 10.1 87 144 A D E - 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