==== 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 2QMG . 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) . 32929.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 524 67.3 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 . 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 . 85 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 10.7 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 . 5 7 4 6 6 8 2 0 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 58 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 116.6 36.7 -15.2 29.3 2 59 A S + 0 0 97 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.284 360.0 59.5-104.1 9.2 33.8 -17.3 28.0 3 60 A F >> + 0 0 60 1,-0.1 3,-2.0 2,-0.0 4,-1.2 -0.326 54.1 152.8-133.0 54.7 32.7 -15.1 25.1 4 61 A V T 34 + 0 0 116 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.777 68.8 65.5 -53.8 -32.1 35.8 -14.8 22.9 5 62 A E T 34 S+ 0 0 104 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.756 111.1 35.3 -65.7 -23.2 33.7 -14.2 19.8 6 63 A M T X4 S+ 0 0 11 -3,-2.0 3,-1.3 171,-0.0 172,-0.7 0.599 89.5 110.1-106.4 -13.7 32.5 -10.9 21.2 7 64 A V T 3< S+ 0 0 33 -4,-1.2 170,-0.1 1,-0.3 172,-0.0 -0.384 90.1 9.6 -63.1 138.2 35.6 -9.7 23.1 8 65 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.769 85.6 132.8 62.4 31.1 37.2 -6.7 21.3 9 66 A N < + 0 0 18 -3,-1.3 12,-0.6 84,-0.1 2,-0.3 0.414 49.5 84.3 -91.7 3.3 34.3 -6.2 19.0 10 67 A L E -AB 20 176A 1 166,-2.4 165,-2.7 10,-0.1 166,-0.9 -0.753 50.9-179.9-106.9 154.7 34.1 -2.4 19.6 11 68 A R E +A 19 0A 73 8,-1.7 8,-3.1 164,-0.3 2,-0.3 -0.930 37.2 64.6-141.9 162.9 36.0 0.5 18.0 12 69 A G E -A 18 0A 7 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.823 59.3-115.9 122.3-161.0 35.9 4.2 18.6 13 70 A K E >> -A 17 0A 60 4,-1.3 4,-2.3 -2,-0.3 3,-1.4 -0.975 37.3 -72.0-169.1 168.1 36.7 6.6 21.4 14 71 A S T 34 S+ 0 0 12 -2,-0.3 222,-0.1 1,-0.2 -2,-0.0 -0.426 118.2 40.6 -67.5 150.2 35.3 9.1 23.8 15 72 A G T 34 S+ 0 0 32 1,-0.1 -1,-0.2 -2,-0.1 221,-0.1 -0.117 126.6 35.9 100.9 -38.7 34.4 12.2 21.9 16 73 A Q T <4 S- 0 0 43 -3,-1.4 -2,-0.2 1,-0.1 98,-0.1 0.533 111.0-114.4-121.6 -14.8 33.1 10.3 18.9 17 74 A G E < -A 13 0A 11 -4,-2.3 -4,-1.3 17,-0.1 2,-0.4 -0.050 23.4 -87.6 98.5 158.1 31.4 7.2 20.5 18 75 A Y E -A 12 0A 2 215,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.880 45.8-168.7-105.3 136.2 32.1 3.5 20.6 19 76 A Y E -AC 11 34A 4 -8,-3.1 -8,-1.7 -2,-0.4 2,-0.3 -0.893 15.8-153.4-131.1 157.8 30.5 1.4 17.8 20 77 A V E -AC 10 33A 1 13,-2.6 13,-3.1 -2,-0.3 2,-0.3 -0.913 29.9-109.7-124.3 149.1 29.9 -2.3 16.9 21 78 A E E + C 0 32A 60 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.607 42.9 168.7 -80.8 138.9 29.5 -3.8 13.4 22 79 A M E - C 0 31A 0 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.910 24.2-138.8-140.4 166.3 26.0 -4.9 12.5 23 80 A T E -DC 90 30A 17 67,-2.3 67,-1.9 -2,-0.3 2,-0.4 -0.980 14.7-170.0-129.7 144.7 24.2 -6.1 9.3 24 81 A V E > +DC 89 29A 1 5,-1.9 5,-2.2 -2,-0.4 65,-0.2 -0.991 46.0 8.6-133.9 142.7 20.7 -5.2 8.2 25 82 A G T 5S- 0 0 5 63,-1.8 4,-0.1 -2,-0.4 36,-0.1 -0.068 87.9 -47.6 86.2 176.0 18.6 -6.6 5.4 26 83 A S T 5S+ 0 0 30 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.982 130.6 30.2-135.7 117.2 18.9 -9.5 2.9 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.611 121.6-101.4 -68.5 160.4 21.4 -9.8 1.6 28 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.227 30.0-155.5 -57.2 131.1 23.2 -8.3 4.6 29 86 A Q E < -C 24 0A 33 -5,-2.2 -5,-1.9 -4,-0.1 2,-0.3 -0.949 18.2-135.5-108.1 118.2 24.2 -4.7 4.5 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.560 31.8 165.2 -79.8 134.9 27.1 -4.0 6.8 31 88 A L E -C 22 0A 3 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.5 -0.992 35.5-123.8-146.4 149.0 27.0 -0.8 9.0 32 89 A N E -C 21 0A 3 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.837 32.4-159.5 -95.7 132.4 28.9 0.4 12.0 33 90 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.2 -0.951 16.2-125.6-125.1 125.6 26.6 1.3 14.9 34 91 A L E -Ce 19 122A 14 87,-2.9 89,-3.2 -2,-0.5 2,-0.7 -0.415 26.1-130.4 -64.5 128.6 27.1 3.5 17.9 35 92 A V E + e 0 123A 1 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.3 -0.735 32.5 178.3 -84.7 115.3 26.4 1.7 21.2 36 93 A D E > + e 0 124A 8 87,-2.3 89,-2.6 -2,-0.7 3,-1.0 -0.872 25.0 174.1-126.6 101.8 24.0 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 0.454 80.0 71.7 -80.3 2.6 22.7 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 0.340 101.3 32.5 -99.0 4.5 21.2 6.3 26.9 39 96 A S < - 0 0 10 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.900 64.1-138.9-147.7 177.2 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 0.282 63.5 97.7-131.5 13.8 16.1 3.2 22.9 41 98 A N - 0 0 5 98,-0.1 83,-1.5 89,-0.1 2,-0.7 -0.864 56.7-146.4-106.9 140.6 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 -0.923 36.2 165.2 -99.8 117.2 17.8 1.5 16.6 43 100 A A E -Fg 122 104A 0 79,-2.3 79,-3.0 -2,-0.7 2,-0.3 -0.995 17.2-172.6-139.6 144.9 18.3 3.9 13.7 44 101 A V E -Fg 121 105A 0 60,-2.4 62,-3.0 -2,-0.4 77,-0.3 -0.978 37.1 -96.2-138.1 148.7 20.5 4.0 10.7 45 102 A G E + g 0 106A 1 75,-3.0 11,-3.0 -2,-0.3 62,-0.1 -0.421 40.6 173.7 -59.6 134.1 21.4 6.4 7.9 46 103 A A + 0 0 10 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.155 58.8 44.6-130.6 16.3 19.1 5.5 5.0 47 104 A A S S- 0 0 27 59,-0.2 -1,-0.1 7,-0.1 7,-0.1 -0.978 98.7 -71.8-155.3 155.5 19.9 8.4 2.6 48 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.169 50.7 170.6 -53.4 140.3 23.0 10.2 1.4 49 106 A H > - 0 0 50 3,-0.4 3,-2.3 -4,-0.1 5,-0.1 -0.971 43.1-117.6-152.5 139.8 24.8 12.5 3.9 50 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.762 114.8 47.1 -48.7 -32.7 28.1 14.3 3.6 51 108 A F T 3 S+ 0 0 92 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.358 99.8 79.9 -96.4 6.5 29.5 12.4 6.6 52 109 A L < - 0 0 21 -3,-2.3 -3,-0.4 1,-0.1 3,-0.1 -0.930 46.8-176.2-115.4 135.6 28.4 8.9 5.5 53 110 A H S S+ 0 0 139 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.340 80.4 18.2-107.6 4.0 30.2 6.7 3.0 54 111 A R + 0 0 74 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.963 66.7 176.6-164.4 156.7 27.5 4.1 3.2 55 112 A Y - 0 0 69 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.978 41.3 -72.9-159.9 166.9 23.9 3.7 4.3 56 113 A Y - 0 0 3 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.529 37.6-163.0 -70.6 123.0 20.9 1.4 4.6 57 114 A Q > - 0 0 64 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 -0.855 5.9-174.1-112.5 93.3 19.3 0.8 1.2 58 115 A R G > S+ 0 0 44 -2,-0.7 3,-1.9 1,-0.3 6,-0.3 0.824 79.5 64.3 -56.1 -37.4 15.8 -0.6 1.8 59 116 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.590 100.7 54.1 -66.6 -9.6 15.0 -1.2 -1.8 60 117 A L G < S+ 0 0 95 -3,-1.9 2,-0.6 -33,-0.0 -1,-0.3 0.371 90.9 87.2-103.4 1.6 17.9 -3.7 -1.9 61 118 A S X - 0 0 11 -3,-1.9 3,-1.0 -4,-0.2 -36,-0.1 -0.910 56.9-164.5-107.9 118.7 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 0.686 92.7 51.4 -71.3 -18.8 14.1 -8.5 0.2 63 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.362 79.9 123.5-100.4 4.2 13.2 -8.8 3.9 64 121 A Y < - 0 0 55 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.423 41.9-165.8 -66.4 137.8 12.5 -5.1 4.4 65 122 A R E -H 86 0A 149 21,-2.3 21,-2.1 -2,-0.1 2,-0.4 -0.991 13.7-137.8-130.6 125.0 9.0 -4.3 5.7 66 123 A D E -H 85 0A 84 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.675 11.1-168.8 -83.4 126.1 7.5 -0.7 5.6 67 124 A L E - 0 0 76 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.455 32.3-135.1 -91.6 -1.4 5.7 0.3 8.8 68 125 A R E + 0 0 224 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.889 64.9 110.8 49.6 50.3 4.3 3.4 7.0 69 126 A K E - 0 0 98 15,-0.4 15,-2.8 2,-0.0 -2,-0.2 -0.990 61.3-128.7-152.6 141.7 5.0 5.7 9.9 70 127 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.449 20.1-162.5 -87.2 163.8 7.4 8.6 10.5 71 128 A V E -H 82 0A 8 11,-1.9 11,-2.6 -2,-0.1 2,-0.4 -0.994 5.0-168.9-148.1 142.1 9.6 8.8 13.6 72 129 A Y E -H 81 0A 106 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.996 1.8-173.2-136.7 129.4 11.5 11.8 15.1 73 130 A V E -H 80 0A 6 7,-2.4 7,-1.6 -2,-0.4 2,-0.9 -0.927 4.0-173.1-128.9 110.0 14.2 11.7 17.8 74 131 A P E -H 79 0A 51 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.862 17.2-166.1 -99.9 101.4 15.5 15.0 19.3 75 132 A Y - 0 0 45 3,-2.1 3,-0.4 -2,-0.9 -36,-0.0 -0.287 41.2 -94.9 -78.0 173.5 18.4 13.9 21.6 76 133 A T S S+ 0 0 111 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.916 122.1 17.1 -54.4 -42.3 19.9 16.3 24.1 77 134 A Q S S+ 0 0 172 1,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.916 127.7 11.9-136.4 108.6 22.4 17.1 21.4 78 135 A G - 0 0 8 -2,-0.4 -3,-2.1 -3,-0.4 2,-0.3 -0.118 61.5-153.0 108.5 153.7 21.6 16.1 17.9 79 136 A K E -HI 74 110A 71 31,-1.8 31,-2.8 -5,-0.2 2,-0.3 -0.993 8.7-172.1-159.2 158.1 18.5 15.0 16.1 80 137 A W E -HI 73 109A 1 -7,-1.6 -7,-2.4 -2,-0.3 2,-0.4 -0.981 10.7-151.3-150.5 159.4 17.1 12.9 13.2 81 138 A E E +HI 72 108A 82 27,-3.1 26,-2.2 -2,-0.3 27,-2.0 -0.967 30.8 145.4-129.5 147.3 13.9 12.2 11.4 82 139 A G E -HI 71 106A 5 -11,-2.6 -11,-1.9 -2,-0.4 2,-0.4 -0.897 43.7 -86.6-161.6-168.1 13.2 9.0 9.5 83 140 A E E -HI 70 105A 84 22,-2.1 22,-3.2 -2,-0.3 -13,-0.2 -0.963 37.8-127.5-121.7 133.1 10.8 6.3 8.4 84 141 A L E + I 0 104A 1 -15,-2.8 -17,-2.0 -2,-0.4 -16,-0.5 -0.494 42.6 131.9 -82.4 148.5 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 -0.931 42.5-114.4-171.0-177.2 10.1 -0.4 9.2 86 143 A T E +HI 65 102A 17 -21,-2.1 -21,-2.3 -2,-0.3 2,-0.3 -0.934 31.8 159.9-133.3 158.6 11.5 -3.8 10.2 87 144 A D E - 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