==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-FEB-13 4J17 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 379 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16589.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 29.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 1 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 . 46 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 3 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 2 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 . 1 4 3 3 2 5 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 2 0 0 0 0 0 0 0 0 1 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 57 A R 0 0 264 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 130.6 -6.9 -26.7 17.6 2 58 A G + 0 0 18 172,-0.4 174,-1.6 2,-0.0 175,-0.3 0.331 360.0 69.6 80.5 -2.7 -8.4 -30.1 18.6 3 59 A S + 0 0 92 172,-0.2 2,-0.2 173,-0.1 172,-0.1 -0.847 40.6 158.0-154.2 108.0 -12.1 -29.1 19.4 4 60 A F >> + 0 0 31 -2,-0.3 3,-2.0 1,-0.1 4,-0.9 -0.560 7.0 168.9-134.6 65.5 -14.6 -27.9 16.8 5 61 A V G >4 S+ 0 0 116 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.803 74.2 59.6 -54.8 -33.1 -18.0 -28.5 18.4 6 62 A E G 34 S+ 0 0 104 1,-0.2 -1,-0.3 4,-0.0 -2,-0.0 0.725 107.6 46.4 -72.9 -20.2 -19.9 -26.5 15.7 7 63 A M G X4 S+ 0 0 4 -3,-2.0 3,-1.4 161,-0.0 162,-0.6 0.544 83.4 109.2 -96.4 -14.8 -18.6 -28.9 12.9 8 64 A V T << S+ 0 0 53 -4,-0.9 160,-0.1 -3,-0.5 162,-0.0 -0.459 90.3 10.1 -64.2 137.8 -19.3 -32.2 14.7 9 65 A D T 3 S+ 0 0 119 -2,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.790 84.5 133.7 67.8 27.8 -22.2 -34.1 13.1 10 66 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.3 0.439 50.9 81.9 -92.4 1.6 -22.4 -31.7 10.1 11 67 A L E +AB 21 167A 1 156,-2.4 156,-1.1 10,-0.1 2,-0.3 -0.845 53.5 174.7-100.7 148.3 -22.6 -34.6 7.5 12 68 A R E +AB 20 166A 125 8,-2.2 8,-3.0 -2,-0.3 154,-0.3 -0.906 8.9 140.4-136.3 170.1 -25.7 -36.5 6.5 13 69 A G E -AB 19 165A 3 152,-1.4 152,-2.4 -2,-0.3 2,-0.3 -0.961 39.1-109.3 176.8 177.6 -26.6 -39.2 4.0 14 70 A K E >> -A 18 0A 86 4,-0.6 3,-3.0 -2,-0.3 4,-0.5 -0.957 52.6 -80.6-123.7 149.9 -28.6 -42.4 3.2 15 71 A S T 34 S+ 0 0 45 -2,-0.3 290,-0.1 1,-0.3 150,-0.0 -0.185 118.2 10.8 -45.7 125.1 -27.1 -45.8 2.6 16 72 A G T 34 S+ 0 0 57 1,-0.1 -1,-0.3 288,-0.0 211,-0.1 0.323 114.5 81.8 86.5 -6.6 -25.7 -46.1 -0.8 17 73 A Q T <4 S- 0 0 36 -3,-3.0 -2,-0.2 1,-0.3 98,-0.1 0.403 88.8-122.5-116.9 -0.2 -26.0 -42.4 -1.6 18 74 A G E < -A 14 0A 20 -4,-0.5 -4,-0.6 17,-0.1 2,-0.5 -0.213 30.1 -67.4 91.6 176.3 -22.9 -40.9 0.1 19 75 A Y E -A 13 0A 10 17,-0.3 17,-2.8 205,-0.3 2,-0.3 -0.948 48.1-172.0-114.6 131.9 -22.2 -38.2 2.7 20 76 A Y E -AC 12 35A 12 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.3 -0.874 12.4-151.5-126.3 160.1 -23.1 -34.6 2.1 21 77 A V E -AC 11 34A 2 13,-2.7 13,-2.9 -2,-0.3 2,-0.3 -0.890 28.1-110.4-123.6 148.4 -22.5 -31.2 3.8 22 78 A E E + C 0 33A 61 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.656 42.6 173.2 -79.6 139.4 -24.6 -28.1 3.6 23 79 A M E - C 0 32A 0 9,-2.9 9,-2.8 -2,-0.3 2,-0.4 -0.930 22.7-139.5-138.0 160.3 -23.0 -25.2 1.8 24 80 A T E -DC 91 31A 19 67,-2.8 67,-2.0 -2,-0.3 2,-0.4 -0.981 16.3-171.8-123.7 145.0 -24.1 -21.8 0.6 25 81 A V E > +DC 90 30A 0 5,-2.1 5,-2.6 -2,-0.4 65,-0.2 -0.984 44.4 2.8-130.8 140.8 -23.3 -20.1 -2.7 26 82 A G T 5S- 0 0 6 63,-2.5 36,-0.1 -2,-0.4 4,-0.1 -0.042 89.4 -46.0 88.2 177.1 -23.9 -16.6 -4.0 27 83 A S T 5S+ 0 0 30 2,-0.1 36,-2.8 1,-0.1 37,-0.3 -0.985 130.9 31.5-133.4 119.1 -25.4 -13.4 -2.5 28 84 A P T 5S- 0 0 94 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.627 119.5-104.4 -69.5 165.3 -27.9 -13.6 -1.0 29 85 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.365 29.1-155.8 -71.1 132.9 -26.8 -17.2 0.1 30 86 A Q E < -C 25 0A 27 -5,-2.6 -5,-2.1 -2,-0.1 2,-0.3 -0.947 17.7-134.2-100.6 128.5 -28.5 -20.1 -1.7 31 87 A T E +C 24 0A 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.628 31.7 168.7 -85.0 131.2 -28.4 -23.3 0.5 32 88 A L E -C 23 0A 3 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.5 -0.986 33.5-128.3-139.4 152.9 -27.3 -26.5 -1.3 33 89 A N E -C 22 0A 9 -2,-0.3 88,-3.2 -11,-0.2 89,-0.6 -0.876 31.7-164.7-104.9 132.2 -26.4 -30.0 -0.0 34 90 A I E -Ce 21 122A 0 -13,-2.9 -13,-2.7 -2,-0.5 89,-0.3 -0.970 20.1-121.6-131.6 123.8 -23.1 -31.1 -1.5 35 91 A L E -Ce 20 123A 13 87,-2.9 89,-3.1 -2,-0.4 2,-0.6 -0.406 26.8-129.6 -61.0 130.3 -21.5 -34.6 -1.7 36 92 A V E + e 0 124A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.747 33.3 178.8 -85.6 118.9 -18.1 -34.7 0.0 37 93 A D E > + e 0 125A 16 87,-2.4 89,-2.5 -2,-0.6 3,-1.0 -0.870 25.3 177.2-132.4 103.1 -15.6 -36.3 -2.4 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.557 81.6 68.8 -77.3 -3.3 -11.9 -36.8 -1.7 39 95 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.314 101.8 38.6 -98.7 11.9 -11.5 -38.6 -5.1 40 96 A S < - 0 0 17 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.912 62.1-145.1-151.6 174.0 -12.1 -35.5 -7.3 41 97 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.287 61.7 96.0-134.5 12.8 -11.2 -31.8 -7.4 42 98 A N - 0 0 10 98,-0.1 83,-1.4 89,-0.1 2,-0.8 -0.874 60.5-141.9-105.3 143.6 -14.0 -29.7 -8.9 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.905 38.0 169.9 -94.5 107.6 -16.7 -28.0 -7.1 44 100 A A E -Fg 123 105A 2 79,-2.4 79,-2.8 -2,-0.8 2,-0.4 -0.983 10.7-177.4-132.2 130.1 -19.7 -28.7 -9.4 45 101 A V E -Fg 122 106A 0 60,-2.6 62,-3.2 -2,-0.4 77,-0.3 -0.984 35.6-101.0-134.1 143.8 -23.3 -28.0 -8.7 46 102 A G E + g 0 107A 1 75,-3.4 11,-3.0 -2,-0.4 62,-0.1 -0.311 37.5 175.0 -56.7 137.3 -26.6 -28.6 -10.5 47 103 A A + 0 0 14 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.150 56.7 58.0-135.9 19.1 -27.6 -25.3 -12.0 48 104 A A S S- 0 0 34 59,-0.2 2,-2.7 10,-0.1 9,-0.1 -0.964 96.7 -90.5-147.8 155.7 -30.8 -26.3 -14.0 49 105 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.294 50.4 172.5 -73.4 64.6 -34.1 -28.0 -13.0 50 106 A H > - 0 0 54 -2,-2.7 3,-2.1 1,-0.1 -2,-0.0 -0.525 40.8-122.7 -65.7 137.2 -33.1 -31.6 -13.5 51 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.696 108.1 57.5 -61.7 -22.9 -36.1 -33.6 -12.1 52 108 A F T 3 S+ 0 0 73 64,-0.1 2,-0.4 65,-0.0 65,-0.4 0.490 89.3 97.0 -78.9 -7.8 -34.0 -35.6 -9.5 53 109 A L < - 0 0 22 -3,-2.1 68,-0.1 1,-0.2 3,-0.1 -0.741 53.1-167.1 -96.1 132.7 -32.8 -32.3 -7.9 54 110 A H S S+ 0 0 110 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.806 82.2 1.5 -71.1 -33.4 -34.4 -30.8 -4.7 55 111 A R - 0 0 80 -22,-0.1 2,-0.3 65,-0.0 -1,-0.2 -0.942 68.0-166.8-149.7 157.2 -32.6 -27.4 -5.2 56 112 A Y - 0 0 73 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.985 35.5 -91.9-154.1 162.2 -30.1 -26.0 -7.8 57 113 A Y - 0 0 0 -11,-3.0 2,-0.8 -2,-0.3 3,-0.1 -0.573 32.9-162.3 -76.4 122.7 -27.8 -23.0 -8.1 58 114 A Q > - 0 0 61 -2,-0.4 3,-1.8 1,-0.2 4,-0.3 -0.863 4.5-172.0-109.5 90.1 -29.7 -20.1 -9.8 59 115 A R G > S+ 0 0 47 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.836 78.7 67.9 -55.3 -34.7 -26.8 -17.8 -10.9 60 116 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.725 96.5 55.5 -58.1 -29.3 -29.2 -15.0 -11.9 61 117 A L G < S+ 0 0 92 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.529 91.2 89.0 -79.7 -6.2 -30.1 -14.5 -8.2 62 118 A S X - 0 0 13 -3,-2.0 3,-0.6 -4,-0.3 -36,-0.1 -0.834 53.4-169.5-102.3 121.7 -26.5 -13.9 -7.1 63 119 A S T 3 S+ 0 0 106 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.620 90.3 52.6 -77.1 -13.4 -25.1 -10.4 -7.2 64 120 A T T 3 S+ 0 0 32 -37,-0.3 2,-0.2 -36,-0.1 -1,-0.2 0.369 78.7 119.5-104.5 1.0 -21.5 -11.8 -6.6 65 121 A Y < - 0 0 45 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.514 42.1-168.6 -66.0 133.6 -21.5 -14.4 -9.5 66 122 A R E -H 87 0A 150 21,-2.5 21,-2.3 -2,-0.2 2,-0.2 -0.984 15.7-135.6-128.5 125.8 -18.7 -13.8 -12.1 67 123 A D E -H 86 0A 65 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.481 8.8-162.4 -80.1 137.9 -18.7 -15.7 -15.3 68 124 A L E - 0 0 80 17,-2.4 18,-0.2 -2,-0.2 -1,-0.1 0.406 32.8-132.5 -96.7 -3.8 -15.4 -17.2 -16.6 69 125 A R E + 0 0 209 16,-0.4 2,-0.4 1,-0.2 17,-0.1 0.890 68.2 114.2 57.0 48.2 -16.8 -17.6 -20.1 70 126 A K E - 0 0 112 15,-0.5 15,-2.8 2,-0.0 -2,-0.2 -0.982 53.5-148.6-149.7 128.9 -15.5 -21.1 -20.4 71 127 A G E -H 84 0A 38 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.541 7.7-154.6 -92.2 170.9 -17.4 -24.5 -20.6 72 128 A V E -H 83 0A 7 11,-2.2 11,-2.7 -2,-0.2 2,-0.5 -0.992 6.0-163.6-146.1 131.6 -16.3 -27.9 -19.2 73 129 A Y E -H 82 0A 141 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.992 14.6-175.8-117.0 119.7 -17.3 -31.4 -20.5 74 130 A V E -H 81 0A 0 7,-3.3 7,-2.2 -2,-0.5 2,-0.3 -0.850 3.4-178.4-127.0 96.4 -16.5 -34.1 -17.8 75 131 A P E -H 80 0A 67 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.718 3.6-174.3 -90.5 145.0 -17.1 -37.7 -18.7 76 132 A Y - 0 0 79 3,-3.2 3,-0.2 -2,-0.3 -2,-0.0 -0.670 45.0 -93.2-114.8-175.7 -16.5 -40.5 -16.1 77 133 A T S S+ 0 0 147 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.950 124.1 27.3 -63.9 -53.4 -16.6 -44.3 -16.5 78 134 A Q S S- 0 0 132 -3,-0.0 -1,-0.3 34,-0.0 33,-0.0 -0.966 129.3 -9.5-105.1 118.2 -20.2 -44.2 -15.3 79 135 A G - 0 0 10 -2,-0.6 -3,-3.2 -3,-0.2 2,-0.3 -0.029 58.3-139.4 94.6 168.5 -21.9 -40.8 -16.1 80 136 A K E -HI 75 111A 30 31,-1.9 31,-2.5 -5,-0.3 2,-0.3 -0.974 6.4-162.5-159.2 154.2 -20.9 -37.4 -17.4 81 137 A W E -HI 74 110A 2 -7,-2.2 -7,-3.3 -2,-0.3 2,-0.3 -0.974 3.2-160.6-138.8 160.1 -21.7 -33.8 -16.7 82 138 A E E +HI 73 109A 70 27,-2.6 26,-2.2 -2,-0.3 27,-1.4 -0.972 24.8 150.1-131.2 145.2 -21.3 -30.6 -18.7 83 139 A G E -HI 72 107A 2 -11,-2.7 -11,-2.2 -2,-0.3 2,-0.4 -0.936 41.5 -97.5-161.7-171.3 -21.3 -27.1 -17.3 84 140 A E E -HI 71 106A 77 22,-2.0 22,-3.0 -2,-0.3 2,-0.3 -0.958 35.8-130.8-122.4 133.1 -20.2 -23.4 -17.3 85 141 A L E + I 0 105A 3 -15,-2.8 -17,-2.4 -2,-0.4 -15,-0.5 -0.612 40.3 138.9 -89.0 140.8 -17.4 -22.1 -15.1 86 142 A G E -HI 67 104A 0 18,-2.2 18,-2.6 -2,-0.3 2,-0.3 -0.882 41.0-116.3-151.6-175.2 -17.7 -19.1 -12.9 87 143 A T E +HI 66 103A 20 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.950 33.4 160.2-124.6 155.0 -16.7 -17.9 -9.4 88 144 A D E - 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