==== 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 2QMD . 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) . 32894.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 66.6 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 . 223 28.6 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 . 89 11.4 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 . 63 8.1 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 . 5 7 4 6 6 8 0 2 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 59 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 109.9 36.6 -15.3 29.5 2 59 A S + 0 0 106 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.376 360.0 62.3 -97.2 4.4 33.8 -17.4 28.1 3 60 A F >> + 0 0 61 1,-0.1 3,-1.9 2,-0.1 4,-1.4 -0.316 53.5 151.3-124.2 52.2 32.6 -15.1 25.3 4 61 A V T 34 + 0 0 116 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.778 68.0 64.4 -53.2 -28.9 35.7 -14.9 23.1 5 62 A E T 34 S+ 0 0 96 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.796 111.1 36.3 -69.9 -23.1 33.6 -14.3 20.0 6 63 A M T X4 S+ 0 0 11 -3,-1.9 3,-1.3 171,-0.0 172,-0.7 0.596 89.5 110.4-103.2 -14.5 32.4 -11.0 21.4 7 64 A V T 3< S+ 0 0 34 -4,-1.4 170,-0.1 1,-0.3 172,-0.0 -0.382 88.7 10.3 -61.4 136.3 35.5 -9.8 23.1 8 65 A D T 3 S+ 0 0 90 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.761 85.0 132.4 66.7 27.4 37.1 -6.8 21.4 9 66 A N < + 0 0 18 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.456 48.8 86.1 -88.6 -0.2 34.1 -6.2 19.1 10 67 A L E -AB 20 176A 0 166,-2.4 165,-2.7 10,-0.1 166,-0.9 -0.722 50.4-178.2-103.6 152.5 34.0 -2.5 19.7 11 68 A R E +A 19 0A 72 8,-1.8 8,-3.0 -2,-0.3 2,-0.3 -0.931 37.0 61.2-137.3 160.6 35.8 0.4 18.1 12 69 A G E -A 18 0A 8 158,-0.5 2,-0.3 161,-0.3 6,-0.2 -0.810 63.1-100.3 124.6-163.2 35.8 4.2 18.7 13 70 A K E >> -A 17 0A 66 4,-1.2 4,-1.9 -2,-0.3 3,-1.2 -0.966 35.7 -95.8-159.1 162.3 36.7 6.6 21.5 14 71 A S T 34 S+ 0 0 10 -2,-0.3 325,-0.2 1,-0.3 326,-0.1 0.862 117.1 55.2 -56.6 -38.9 34.9 8.6 24.1 15 72 A G T 34 S+ 0 0 25 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.697 123.2 23.3 -69.8 -20.9 34.7 11.8 22.1 16 73 A Q T <4 S- 0 0 54 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.412 115.5-103.9-123.6 -2.2 33.0 10.3 19.1 17 74 A G E < -A 13 0A 11 -4,-1.9 -4,-1.2 -3,-0.1 2,-0.4 0.036 26.6 -89.7 96.2 155.8 31.4 7.2 20.6 18 75 A Y E -A 12 0A 3 17,-0.3 17,-3.0 215,-0.3 2,-0.3 -0.882 44.8-168.0-102.8 133.0 31.9 3.4 20.6 19 76 A Y E -AC 11 34A 4 -8,-3.0 -8,-1.8 -2,-0.4 2,-0.3 -0.890 15.1-153.3-128.6 156.3 30.4 1.4 17.9 20 77 A V E -AC 10 33A 1 13,-2.3 13,-2.9 -2,-0.3 2,-0.3 -0.910 30.3-109.4-122.7 147.1 29.7 -2.3 17.0 21 78 A E E + C 0 32A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.615 43.3 170.9 -78.2 137.1 29.4 -3.8 13.5 22 79 A M E - C 0 31A 0 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.916 23.6-139.4-138.0 163.9 25.9 -4.9 12.6 23 80 A T E -DC 90 30A 17 67,-2.6 67,-2.1 -2,-0.3 2,-0.4 -0.980 14.9-169.7-126.4 145.5 24.2 -6.1 9.4 24 81 A V E > +DC 89 29A 1 5,-2.2 5,-2.3 -2,-0.4 65,-0.2 -0.992 44.9 3.7-132.8 140.6 20.7 -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 -0.046 87.4 -44.8 85.9 176.8 18.6 -6.6 5.4 26 83 A S T 5S+ 0 0 31 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.978 131.0 29.2-135.1 114.6 18.8 -9.5 2.9 27 84 A P T 5S- 0 0 94 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.593 122.0-101.5 -68.0 156.7 21.4 -9.7 1.5 28 85 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.232 29.9-154.2 -56.2 131.9 23.1 -8.3 4.6 29 86 A Q E < -C 24 0A 29 -5,-2.3 -5,-2.2 -4,-0.1 2,-0.3 -0.943 17.4-136.1-106.5 117.7 24.2 -4.6 4.5 30 87 A T E +C 23 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.583 31.4 166.7 -79.1 131.6 27.1 -4.0 6.9 31 88 A L E -C 22 0A 4 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.5 -0.992 35.0-124.9-143.4 145.0 26.9 -0.8 9.1 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.814 32.5-158.7 -90.0 131.8 28.8 0.5 12.1 33 90 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.3 -2,-0.5 89,-0.3 -0.950 16.5-124.3-125.8 123.0 26.4 1.3 14.9 34 91 A L E -Ce 19 122A 13 87,-3.0 89,-3.2 -2,-0.5 2,-0.7 -0.362 25.9-132.0 -58.0 126.7 26.9 3.6 17.9 35 92 A V E + e 0 123A 0 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.769 32.9 178.5 -84.6 113.8 26.3 1.7 21.2 36 93 A D E > + e 0 124A 8 87,-2.4 89,-2.6 -2,-0.7 3,-1.1 -0.863 25.9 174.1-125.9 100.8 23.9 3.9 23.2 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.498 79.7 71.4 -77.7 0.6 22.7 2.9 26.7 38 95 A G T 3 S+ 0 0 12 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.304 101.0 32.0 -99.6 7.2 21.1 6.4 26.9 39 96 A S < - 0 0 9 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.909 64.3-137.2-150.6 178.4 18.3 6.0 24.3 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.276 63.9 98.8-131.6 10.2 16.0 3.2 23.0 41 98 A N - 0 0 5 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.861 55.8-147.2-104.4 137.0 15.7 3.6 19.2 42 99 A F E +F 123 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.905 36.2 164.7 -96.8 118.7 17.6 1.5 16.6 43 100 A A E -Fg 122 104A 0 79,-2.3 79,-3.0 -2,-0.6 2,-0.3 -0.998 18.7-169.8-142.3 143.7 18.2 3.9 13.7 44 101 A V E -Fg 121 105A 0 60,-2.4 62,-2.9 -2,-0.4 77,-0.3 -0.981 36.3 -98.9-134.7 144.3 20.4 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 -0.400 40.4 174.8 -56.1 135.3 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 0.144 58.3 45.2-131.6 16.0 19.2 5.6 5.0 47 104 A A S S- 0 0 31 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.979 99.7 -72.1-157.0 151.2 20.0 8.5 2.7 48 105 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.108 51.8 174.8 -46.2 137.8 23.2 10.3 1.5 49 106 A H > - 0 0 54 3,-0.4 3,-2.4 1,-0.1 5,-0.1 -0.981 41.2-119.3-149.2 139.3 24.8 12.5 4.1 50 107 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.782 115.5 44.6 -48.0 -31.8 28.1 14.4 4.0 51 108 A F T 3 S+ 0 0 91 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.359 100.2 82.9 -97.6 4.4 29.5 12.5 7.0 52 109 A L < - 0 0 20 -3,-2.4 -3,-0.4 1,-0.1 3,-0.1 -0.914 45.2-177.7-111.3 133.0 28.3 9.0 5.8 53 110 A H S S+ 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.388 80.9 21.5-104.9 2.5 30.2 6.8 3.3 54 111 A R + 0 0 74 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.974 66.2 179.6-160.2 155.0 27.5 4.2 3.5 55 112 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.980 39.9 -79.3-156.2 162.3 23.8 3.9 4.4 56 113 A Y - 0 0 2 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.1 -0.534 36.2-159.7 -68.8 122.0 20.9 1.5 4.6 57 114 A Q > - 0 0 66 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.832 8.1-175.1-110.0 92.3 19.3 0.9 1.2 58 115 A R G > S+ 0 0 41 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.810 79.7 62.6 -54.1 -37.2 15.8 -0.4 1.8 59 116 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.667 101.1 54.6 -69.0 -13.6 15.1 -1.1 -1.8 60 117 A L G < S+ 0 0 95 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.421 90.5 87.6 -97.5 -0.6 17.9 -3.6 -1.9 61 118 A S X - 0 0 10 -3,-1.7 3,-0.9 -4,-0.2 -36,-0.1 -0.891 56.1-165.3-104.0 118.9 16.6 -5.7 1.0 62 119 A S T 3 S+ 0 0 103 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.689 92.9 52.7 -72.6 -17.6 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 0.394 79.3 124.7 -98.9 -0.5 13.2 -8.7 3.9 64 121 A Y < - 0 0 57 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.399 40.6-167.3 -60.7 132.1 12.4 -5.0 4.3 65 122 A R E -H 86 0A 145 21,-2.2 21,-2.2 -2,-0.1 2,-0.5 -0.993 14.0-138.7-127.2 123.8 9.0 -4.2 5.7 66 123 A D E -H 85 0A 84 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.696 10.5-167.1 -85.2 124.9 7.5 -0.7 5.6 67 124 A L E - 0 0 73 17,-1.9 18,-0.2 -2,-0.5 -1,-0.1 0.474 31.0-135.5 -87.0 -4.2 5.6 0.4 8.7 68 125 A R E + 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.868 66.1 115.3 52.8 42.2 4.2 3.5 6.9 69 126 A K E -H 84 0A 105 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.999 59.1-135.5-144.1 137.2 5.0 5.6 9.9 70 127 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.485 18.4-159.6 -87.6 163.0 7.4 8.6 10.5 71 128 A V E -H 82 0A 8 11,-2.2 11,-2.9 -2,-0.2 2,-0.4 -0.997 7.1-166.8-147.4 138.4 9.6 8.9 13.6 72 129 A Y E -H 81 0A 102 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.994 3.5-175.0-127.9 126.2 11.3 11.9 15.2 73 130 A V E -H 80 0A 8 7,-2.5 7,-1.7 -2,-0.4 2,-0.7 -0.923 3.6-173.7-127.7 110.8 14.0 11.7 17.8 74 131 A P E -H 79 0A 41 0, 0.0 5,-0.2 0, 0.0 2,-0.0 -0.879 13.2-173.4-101.0 110.4 15.4 14.8 19.5 75 132 A Y - 0 0 53 3,-2.4 -36,-0.0 -2,-0.7 37,-0.0 -0.151 43.4 -97.5 -86.3-169.0 18.3 13.9 21.8 76 133 A T S S+ 0 0 111 -2,-0.0 -1,-0.1 3,-0.0 3,-0.1 0.925 121.8 31.5 -74.4 -43.4 20.1 16.4 24.1 77 134 A Q S S- 0 0 146 1,-0.1 2,-0.2 35,-0.0 35,-0.1 0.993 127.9 -15.2 -73.2 -77.8 22.7 16.8 21.4 78 135 A G - 0 0 2 34,-0.1 -3,-2.4 -5,-0.0 2,-0.3 -0.447 59.8-135.9-120.1-164.6 21.3 16.4 17.9 79 136 A K E -HI 74 110A 69 31,-2.2 31,-2.8 -5,-0.2 2,-0.3 -0.981 9.3-164.8-154.8 159.8 18.2 15.1 16.2 80 137 A W E -HI 73 109A 1 -7,-1.7 -7,-2.5 -2,-0.3 2,-0.4 -0.986 8.8-150.5-147.2 156.4 17.0 13.0 13.3 81 138 A E E +HI 72 108A 84 27,-3.2 26,-2.2 -2,-0.3 27,-1.8 -0.968 30.6 152.9-125.1 143.6 13.8 12.2 11.4 82 139 A G E -HI 71 106A 6 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.4 -0.886 41.5 -95.6-155.1-171.3 13.1 9.0 9.7 83 140 A E E -HI 70 105A 87 22,-2.0 22,-3.1 -2,-0.3 -13,-0.2 -0.974 37.3-128.6-121.3 126.7 10.8 6.3 8.4 84 141 A L E +HI 69 104A 1 -15,-3.0 -17,-1.9 -2,-0.4 -15,-0.5 -0.483 42.9 134.2 -77.5 143.6 9.9 3.2 10.4 85 142 A G E -HI 66 103A 2 18,-1.3 18,-2.9 -19,-0.3 2,-0.3 -0.926 41.5-119.3-166.5-178.0 10.2 -0.3 9.1 86 143 A T E +HI 65 102A 16 -21,-2.2 -21,-2.2 -2,-0.3 2,-0.3 -0.927 31.8 158.5-132.5 159.6 11.5 -3.7 10.2 87 144 A D E - 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0 0 48 -2,-2.5 -6,-0.5 -6,-0.2 2,-0.4 -0.959 56.4-146.0-144.4 157.0 21.4 -15.2 15.8 98 155 A T E - I 0 90A 82 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.995 21.8-175.3-127.0 131.8 19.4 -13.1 13.4 99 156 A V E - I 0 89A 2 -10,-2.3 -10,-3.1 -2,-0.4 2,-0.7 -0.918 29.4-119.3-129.8 153.2 16.3 -11.2 14.6 100 157 A R E + I 0 88A 49 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.846 46.9 173.2 -91.5 122.8 13.6 -9.1 13.0 101 158 A A E - I 0 87A 2 -14,-2.3 -14,-1.6 -2,-0.7 2,-0.2 -0.892 37.8 -98.8-131.6 156.0 13.8 -5.7 14.5 102 159 A N E - I 0 86A 30 36,-0.5 2,-0.4 -2,-0.3 -16,-0.2 -0.505 40.6-170.1 -68.4 138.9 12.3 -2.2 14.2 103 160 A I E - I 0 85A 3 -18,-2.9 -18,-1.3 -2,-0.2 2,-0.7 -0.987 18.0-148.9-137.3 126.2 14.6 0.1 12.3 104 161 A A E -gI 43 84A 1 -62,-2.3 -60,-2.4 -2,-0.4 2,-0.9 -0.855 17.3-147.2 -93.2 116.6 14.2 3.9 11.9 105 162 A A E -gI 44 83A 1 -22,-3.1 -22,-2.0 -2,-0.7 2,-0.4 -0.755 17.7-135.7 -87.5 108.0 15.6 4.7 8.4 106 163 A I E +gI 45 82A 5 -62,-2.9 -60,-2.4 -2,-0.9 -24,-0.3 -0.497 36.1 163.3 -70.8 119.8 17.1 8.2 8.9 107 164 A T E + 0 0 50 -26,-2.2 2,-0.3 -2,-0.4 -25,-0.2 0.599 68.6 22.3-109.0 -19.1 16.2 10.6 6.1 108 165 A E E + I 0 81A 120 -27,-1.8 -27,-3.2 2,-0.0 -1,-0.3 -0.990 66.8 171.0-149.5 142.8 17.1 13.9 7.7 109 166 A S E - 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