==== 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 31-JAN-13 4J0Z . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 381 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 69.3 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 29.7 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 . 48 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 . 2 3 3 3 2 5 1 0 0 0 0 1 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 0 273 0, 0.0 174,-0.1 0, 0.0 176,-0.1 0.000 360.0 360.0 360.0 127.5 6.3 26.6 17.1 2 58 A G + 0 0 17 174,-0.5 176,-1.7 2,-0.0 2,-0.3 0.249 360.0 73.7 76.4 -7.0 7.8 30.0 18.3 3 59 A S + 0 0 87 174,-0.2 174,-0.1 175,-0.1 2,-0.1 -0.897 43.3 158.7-144.8 100.6 11.3 28.8 19.2 4 60 A F >> + 0 0 28 -2,-0.3 3,-1.5 1,-0.1 4,-0.8 -0.457 5.5 162.5-131.0 58.9 13.8 28.0 16.4 5 61 A V G >4 S+ 0 0 114 1,-0.2 3,-0.8 2,-0.2 -1,-0.1 0.831 72.0 58.3 -37.3 -52.9 17.2 28.3 18.0 6 62 A E G 34 S+ 0 0 108 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.768 109.1 46.5 -59.0 -25.5 19.1 26.3 15.2 7 63 A M G X4 S+ 0 0 4 -3,-1.5 3,-1.3 2,-0.0 164,-0.6 0.609 82.7 111.2 -96.8 -14.3 17.9 28.9 12.5 8 64 A V T << S+ 0 0 55 -3,-0.8 162,-0.1 -4,-0.8 -3,-0.0 -0.354 88.6 10.2 -63.4 135.3 18.7 32.2 14.3 9 65 A D T 3 S+ 0 0 88 149,-0.1 -1,-0.2 1,-0.1 161,-0.2 0.718 84.7 137.5 71.8 22.8 21.6 34.2 12.8 10 66 A N < + 0 0 17 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.420 49.4 79.5 -86.9 2.4 21.6 31.8 9.7 11 67 A L E +AB 21 169A 0 158,-2.3 158,-1.3 10,-0.1 2,-0.3 -0.874 53.5 176.6-110.5 151.0 22.1 34.7 7.2 12 68 A R E +AB 20 168A 101 8,-1.9 8,-2.6 -2,-0.3 2,-0.3 -0.824 10.3 144.7-135.6 167.6 25.2 36.6 6.3 13 69 A G E -AB 19 167A 6 154,-1.0 154,-1.2 -2,-0.3 2,-0.4 -0.943 40.5-108.9 175.0 176.0 26.1 39.4 3.7 14 70 A K E > - B 0 166A 86 4,-0.5 3,-3.3 -2,-0.3 4,-0.5 -0.957 53.0 -86.2-120.9 140.8 28.1 42.5 3.0 15 71 A S T 3 S+ 0 0 45 150,-2.4 292,-0.1 -2,-0.4 146,-0.0 -0.162 117.8 14.7 -40.1 125.4 26.5 45.9 2.8 16 72 A G T 3 S+ 0 0 54 1,-0.1 -1,-0.3 290,-0.0 213,-0.1 0.433 112.4 81.4 84.4 -7.1 25.2 46.4 -0.8 17 73 A Q S < S- 0 0 38 -3,-3.3 -2,-0.2 1,-0.3 98,-0.1 0.474 90.3-121.2-117.5 3.5 25.5 42.7 -1.7 18 74 A G - 0 0 21 -4,-0.5 -4,-0.5 17,-0.1 2,-0.5 -0.191 32.0 -67.4 94.9 177.2 22.3 41.2 -0.2 19 75 A Y E -A 13 0A 8 207,-0.3 17,-2.7 17,-0.3 2,-0.3 -0.946 47.9-174.5-115.1 130.6 21.6 38.4 2.4 20 76 A Y E -AC 12 35A 28 -8,-2.6 -8,-1.9 -2,-0.5 2,-0.3 -0.858 12.4-153.0-123.4 161.8 22.4 34.8 1.7 21 77 A V E -AC 11 34A 2 13,-2.3 13,-2.6 -2,-0.3 2,-0.3 -0.901 29.7-106.7-127.6 153.9 21.9 31.5 3.5 22 78 A E E + C 0 33A 66 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.658 42.8 172.7 -85.9 137.2 24.0 28.4 3.2 23 79 A M E - C 0 32A 0 9,-2.9 9,-2.8 -2,-0.3 2,-0.4 -0.887 21.9-144.1-131.0 163.1 22.5 25.5 1.2 24 80 A T E -DC 91 31A 21 67,-2.6 67,-2.0 -2,-0.3 2,-0.3 -0.999 14.7-170.7-125.7 141.3 23.7 22.1 0.1 25 81 A V E > +DC 90 30A 1 5,-2.0 5,-2.5 -2,-0.4 65,-0.2 -0.953 45.9 7.3-125.9 149.7 22.7 20.5 -3.3 26 82 A G T 5S- 0 0 7 63,-2.3 4,-0.1 -2,-0.3 36,-0.1 0.036 89.3 -48.0 78.8 178.5 23.4 16.9 -4.6 27 83 A S T 5S+ 0 0 31 2,-0.2 36,-2.6 1,-0.1 37,-0.3 -0.984 130.3 32.9-135.9 119.2 24.9 13.7 -3.0 28 84 A P T 5S- 0 0 94 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.554 119.9-104.7 -72.5 165.4 27.4 14.0 -1.6 29 85 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.265 29.1-155.1 -69.4 134.9 26.3 17.4 -0.5 30 86 A Q E < -C 25 0A 27 -5,-2.5 -5,-2.0 -4,-0.1 2,-0.3 -0.937 18.0-133.9-104.5 124.7 27.9 20.5 -2.2 31 87 A T E +C 24 0A 60 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.641 31.6 168.7 -80.8 134.9 27.8 23.6 -0.1 32 88 A L E -C 23 0A 2 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.5 -0.981 33.4-128.5-142.6 149.0 26.8 26.9 -1.7 33 89 A N E -C 22 0A 10 -2,-0.3 88,-3.1 -11,-0.2 89,-0.5 -0.897 32.3-165.3-100.4 134.4 25.8 30.4 -0.5 34 90 A I E -Ce 21 122A 0 -13,-2.6 -13,-2.3 -2,-0.5 89,-0.3 -0.975 19.4-123.2-135.0 122.7 22.5 31.4 -1.9 35 91 A L E -Ce 20 123A 14 87,-2.8 89,-3.8 -2,-0.4 2,-0.6 -0.454 25.6-131.0 -65.6 133.8 20.9 34.9 -2.0 36 92 A V E + e 0 124A 1 -17,-2.7 2,-0.5 -2,-0.2 -17,-0.3 -0.759 31.9 177.9 -91.9 117.1 17.5 35.0 -0.4 37 93 A D E > + e 0 125A 19 87,-2.8 89,-2.7 -2,-0.6 3,-1.0 -0.878 23.7 178.2-130.1 104.3 15.0 36.7 -2.8 38 94 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.5 1,-0.2 186,-0.2 0.538 81.6 68.6 -82.9 0.5 11.3 37.1 -2.0 39 95 A G T 3 S+ 0 0 13 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.244 102.0 39.3 -99.8 14.3 10.9 38.9 -5.4 40 96 A S < - 0 0 18 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.918 63.6-144.2-150.9 173.6 11.5 35.9 -7.7 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.206 61.2 99.9-133.7 13.1 10.6 32.2 -7.8 42 98 A N - 0 0 13 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.885 58.5-144.6-101.6 141.3 13.6 30.3 -9.3 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.911 38.3 170.0 -94.6 110.7 16.3 28.4 -7.4 44 100 A A E -Fg 123 105A 2 79,-2.4 79,-2.4 -2,-0.7 2,-0.4 -0.996 11.7-176.6-134.1 124.9 19.3 29.2 -9.8 45 101 A V E -Fg 122 106A 0 60,-2.6 62,-3.4 -2,-0.4 77,-0.3 -0.962 35.4-103.3-128.7 144.7 23.0 28.4 -9.0 46 102 A G E + g 0 107A 1 75,-3.3 11,-2.8 -2,-0.4 62,-0.1 -0.375 37.8 176.1 -57.6 137.3 26.2 29.1 -10.8 47 103 A A + 0 0 14 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.133 56.8 56.9-135.1 18.5 27.3 25.8 -12.5 48 104 A A S S- 0 0 32 59,-0.2 2,-2.7 7,-0.1 5,-0.1 -0.970 98.2 -88.9-148.4 157.3 30.4 26.8 -14.4 49 105 A P + 0 0 99 0, 0.0 7,-0.0 0, 0.0 59,-0.0 -0.315 51.2 172.4 -78.8 67.3 33.7 28.5 -13.4 50 106 A H > - 0 0 52 -2,-2.7 3,-1.7 1,-0.1 59,-0.0 -0.500 39.3-124.4 -61.5 138.5 32.7 32.2 -13.7 51 107 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.692 106.6 59.9 -71.4 -15.0 35.6 34.2 -12.3 52 108 A F T 3 S+ 0 0 75 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.605 89.8 97.4 -77.2 -11.2 33.5 36.1 -9.8 53 109 A L < - 0 0 23 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.645 56.2-162.2 -93.8 129.4 32.4 32.8 -8.1 54 110 A H S S- 0 0 117 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.834 83.3 -13.8 -69.2 -34.1 33.9 31.2 -5.0 55 111 A R - 0 0 67 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.953 64.0-156.6-160.7 171.6 32.3 28.0 -6.0 56 112 A Y - 0 0 68 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.967 34.2 -84.8-156.0 158.1 29.7 26.5 -8.2 57 113 A Y - 0 0 1 -11,-2.8 2,-1.0 -2,-0.3 3,-0.1 -0.598 32.4-161.6 -74.8 121.7 27.4 23.5 -8.6 58 114 A Q > - 0 0 65 -2,-0.5 3,-2.4 1,-0.2 4,-0.3 -0.785 5.5-173.0-109.0 87.2 29.2 20.6 -10.2 59 115 A R G > S+ 0 0 46 -2,-1.0 3,-1.5 1,-0.3 6,-0.2 0.786 79.9 67.7 -53.3 -29.3 26.3 18.3 -11.5 60 116 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.724 95.6 56.2 -63.9 -23.2 28.8 15.6 -12.5 61 117 A L G < S+ 0 0 90 -3,-2.4 2,-0.5 -33,-0.0 -1,-0.3 0.494 91.6 88.7 -86.8 -1.5 29.6 15.0 -8.8 62 118 A S X - 0 0 16 -3,-1.5 3,-0.5 -4,-0.3 -36,-0.1 -0.854 52.0-169.5-109.9 125.0 26.1 14.3 -7.8 63 119 A S T 3 S+ 0 0 107 -36,-2.6 -1,-0.1 -2,-0.5 -4,-0.0 0.645 90.5 52.8 -79.7 -14.7 24.5 10.9 -8.0 64 120 A T T 3 S+ 0 0 32 -37,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.419 77.4 120.9-102.7 0.1 21.0 12.2 -7.4 65 121 A Y < - 0 0 44 -3,-0.5 2,-0.5 -6,-0.2 23,-0.2 -0.473 42.2-167.3 -67.7 126.8 21.0 14.9 -10.2 66 122 A R E -H 87 0A 155 21,-3.3 21,-2.9 -2,-0.2 2,-0.2 -0.979 15.4-135.5-117.6 119.4 18.2 14.3 -12.7 67 123 A D E -H 86 0A 68 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.530 8.4-160.2 -65.2 133.7 18.3 16.3 -15.9 68 124 A L E - 0 0 79 17,-2.2 18,-0.2 -2,-0.2 -1,-0.1 0.434 31.4-132.3 -90.6 -1.6 15.1 17.9 -17.2 69 125 A R E S+ 0 0 210 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.874 70.3 113.2 55.9 42.2 16.4 18.2 -20.9 70 126 A K E - 0 0 102 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.979 53.5-153.1-150.3 129.4 15.3 21.8 -20.9 71 127 A G E -H 84 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.489 8.7-157.0 -94.5 166.5 17.1 25.2 -21.1 72 128 A V E -H 83 0A 16 11,-1.8 11,-2.7 -2,-0.2 2,-0.5 -0.989 7.2-158.8-148.5 139.2 15.9 28.6 -19.8 73 129 A Y E -H 82 0A 128 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 15.6-175.5-121.0 118.7 16.9 32.1 -20.8 74 130 A V E +H 81 0A 0 7,-3.4 7,-2.3 -2,-0.5 2,-0.4 -0.887 3.5 179.3-127.5 97.6 16.2 34.7 -18.0 75 131 A P E -H 80 0A 63 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.789 3.9-172.6 -96.0 150.7 16.7 38.4 -18.7 76 132 A Y - 0 0 76 3,-3.6 3,-0.1 -2,-0.4 -2,-0.0 -0.718 46.1 -93.6-121.3 178.4 16.0 41.1 -16.1 77 133 A T S S+ 0 0 154 1,-0.3 2,-0.7 -2,-0.2 -1,-0.1 0.942 125.9 39.0 -56.3 -46.7 16.1 44.9 -16.5 78 134 A Q S S- 0 0 155 1,-0.0 -1,-0.3 -3,-0.0 33,-0.1 -0.935 127.6 -38.2-105.0 110.9 19.6 44.6 -15.2 79 135 A G - 0 0 20 -2,-0.7 -3,-3.6 -3,-0.1 2,-0.3 0.106 58.3-126.1 73.9-175.8 21.4 41.6 -16.7 80 136 A K E -HI 75 111A 41 31,-2.1 31,-2.8 -5,-0.3 2,-0.3 -0.990 8.6-157.0-165.3 154.0 20.5 38.0 -17.6 81 137 A W E -HI 74 110A 0 -7,-2.3 -7,-3.4 -2,-0.3 2,-0.3 -0.970 4.9-157.4-139.9 159.5 21.4 34.4 -17.2 82 138 A E E +HI 73 109A 70 27,-2.3 26,-2.2 -2,-0.3 27,-1.7 -0.960 25.6 160.2-125.6 149.6 20.8 31.2 -19.2 83 139 A G E -HI 72 107A 5 -11,-2.7 -11,-1.8 -2,-0.3 2,-0.4 -0.914 38.7-102.1-156.7-178.6 20.8 27.8 -17.7 84 140 A E E -HI 71 106A 79 22,-2.5 22,-3.1 -2,-0.3 2,-0.3 -0.960 35.9-130.5-119.1 131.8 19.9 24.1 -17.8 85 141 A L E + I 0 105A 0 -15,-3.0 -17,-2.2 -2,-0.4 -15,-0.5 -0.578 41.1 138.1 -82.3 140.0 17.0 22.8 -15.7 86 142 A G E -HI 67 104A 0 18,-2.0 18,-2.4 -19,-0.3 2,-0.3 -0.932 41.4-116.6-157.8-177.6 17.3 19.7 -13.5 87 143 A T E +HI 66 103A 20 -21,-2.9 -21,-3.3 -2,-0.3 2,-0.3 -0.969 33.4 159.4-128.9 149.1 16.3 18.4 -10.1 88 144 A D E - I 0 102A 0 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.944 46.9 -78.0-152.7 175.7 18.5 17.3 -7.2 89 145 A L E - I 0 101A 49 -2,-0.3 -63,-2.3 12,-0.2 2,-0.3 -0.656 49.9-171.1 -81.0 132.2 18.4 16.8 -3.4 90 146 A V E +DI 25 100A 2 10,-2.4 10,-2.6 -2,-0.3 2,-0.3 -0.971 9.7 174.8-130.4 143.2 18.6 20.1 -1.5 91 147 A S E -DI 24 99A 27 -67,-2.0 -67,-2.6 -2,-0.3 8,-0.1 -0.953 27.0-140.1-140.7 158.4 19.0 20.9 2.2 92 148 A I > - 0 0 10 4,-0.5 3,-2.0 6,-0.5 -69,-0.2 -0.933 13.3-159.7-118.0 104.0 19.5 23.9 4.4 93 149 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.777 95.7 35.7 -59.3 -31.6 22.1 23.1 7.1 94 150 A H T 3 S+ 0 0 97 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.236 116.7 67.3-107.7 41.2 20.9 26.0 9.4 95 151 A G S < S- 0 0 5 -3,-2.0 77,-0.0 1,-0.3 79,-0.0 -0.499 105.8 -30.4-134.9-160.7 17.2 25.5 8.4 96 152 A P - 0 0 17 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.228 64.6-109.2 -64.5 156.2 14.8 22.5 9.0 97 153 A N S S+ 0 0 171 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.454 82.7 102.3 -86.4 70.0 16.3 19.0 9.3 98 154 A V - 0 0 48 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.902 58.0-143.7-145.2 158.3 14.9 17.7 5.9 99 155 A T E - 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