==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-JAN-08 3BUH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.HENNIG . 370 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 29.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.5 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-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 . 45 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 0 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 4 4 1 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 -4 A R 0 0 245 0, 0.0 172,-0.9 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -25.3 -7.3 26.9 67.4 2 -3 A G + 0 0 24 1,-0.2 173,-1.8 170,-0.1 174,-0.4 0.396 360.0 54.4-124.5 0.4 -8.6 30.1 65.9 3 -2 A S + 0 0 82 171,-0.2 -1,-0.2 172,-0.1 171,-0.1 -0.971 45.3 166.6-143.2 120.2 -12.4 29.4 65.5 4 -1 A F >> + 0 0 31 -2,-0.4 3,-1.8 1,-0.1 4,-0.8 -0.498 6.5 165.5-133.2 62.4 -14.7 28.2 68.3 5 0 A V T 34 S+ 0 0 104 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.737 73.1 64.0 -55.1 -29.3 -18.2 28.7 66.9 6 1 A E T 34 S+ 0 0 106 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.861 108.4 41.1 -59.0 -37.8 -19.8 26.6 69.7 7 2 A M T X4 S+ 0 0 7 -3,-1.8 3,-1.4 163,-0.1 161,-0.6 0.538 84.6 113.2 -95.7 -11.4 -18.6 29.1 72.3 8 3 A V T 3< S+ 0 0 55 -4,-0.8 159,-0.1 -3,-0.3 -3,-0.0 -0.421 89.5 8.7 -63.8 134.0 -19.4 32.4 70.5 9 4 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.3 -2,-0.1 158,-0.2 0.729 84.7 136.5 68.1 25.8 -22.3 34.3 72.2 10 5 A N < + 0 0 15 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.369 49.8 82.8 -85.0 5.0 -22.2 31.9 75.2 11 6 A L E +AB 21 166A 0 155,-2.5 155,-1.4 10,-0.1 2,-0.3 -0.903 52.5 174.5-112.6 141.4 -22.5 34.8 77.7 12 7 A R E +AB 20 165A 102 8,-2.2 8,-3.3 -2,-0.4 2,-0.3 -0.866 11.0 136.0-133.4 169.1 -25.6 36.7 78.8 13 8 A G E -AB 19 164A 5 151,-1.2 151,-1.0 -2,-0.3 2,-0.3 -0.986 42.4-102.8 177.0-175.9 -26.4 39.4 81.4 14 9 A K > - 0 0 98 4,-0.8 3,-3.0 -2,-0.3 4,-0.2 -0.981 55.3 -81.4-134.2 145.4 -28.1 42.6 82.4 15 10 A S T 3 S+ 0 0 55 -2,-0.3 211,-0.0 1,-0.3 146,-0.0 -0.171 116.6 3.0 -49.2 126.6 -26.5 46.0 82.6 16 11 A G T 3 S+ 0 0 35 1,-0.1 -1,-0.3 287,-0.1 210,-0.1 0.384 112.7 90.7 75.1 -2.5 -24.7 46.3 86.0 17 12 A Q S < S- 0 0 38 -3,-3.0 -2,-0.2 1,-0.2 102,-0.1 0.153 90.7-116.5-110.0 17.1 -25.6 42.7 86.9 18 13 A G - 0 0 19 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 0.147 30.8 -72.7 74.9 170.2 -22.5 40.9 85.5 19 14 A Y E -A 13 0A 8 204,-0.4 17,-3.0 17,-0.4 2,-0.3 -0.861 46.7-166.4-106.0 136.3 -22.0 38.3 82.8 20 15 A Y E -AC 12 35A 31 -8,-3.3 -8,-2.2 -2,-0.4 2,-0.3 -0.906 10.2-156.4-127.1 152.8 -23.0 34.7 83.2 21 16 A V E -AC 11 34A 2 13,-2.8 13,-3.3 -2,-0.3 2,-0.3 -0.900 28.9-108.8-120.7 149.5 -22.4 31.4 81.4 22 17 A E E + C 0 33A 62 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.650 43.5 172.8 -78.6 135.3 -24.6 28.2 81.5 23 18 A M E - C 0 32A 0 9,-2.8 9,-2.9 -2,-0.3 2,-0.4 -0.938 23.2-142.2-136.4 156.7 -23.0 25.3 83.4 24 19 A T E -DC 91 31A 19 67,-2.2 67,-2.0 -2,-0.3 2,-0.4 -0.979 14.8-169.4-120.7 142.6 -24.1 21.9 84.6 25 20 A V E > -DC 90 30A 0 5,-1.9 5,-2.1 -2,-0.4 65,-0.2 -0.986 45.9 -3.6-127.7 139.6 -23.2 20.2 87.9 26 21 A G T 5S- 0 0 5 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.028 89.7 -41.5 80.1 176.9 -23.7 16.7 89.0 27 22 A S T 5S+ 0 0 34 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.990 129.6 32.2-132.4 119.9 -25.3 13.5 87.5 28 23 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.592 119.1-101.7 -69.9 163.3 -27.8 13.8 86.1 29 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.304 30.7-157.8 -63.8 127.1 -26.8 17.3 84.9 30 25 A Q E < -C 25 0A 25 -5,-2.1 -5,-1.9 -4,-0.1 2,-0.3 -0.941 17.5-136.4-102.1 118.6 -28.3 20.3 86.8 31 26 A T E +C 24 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.581 30.5 168.8 -77.5 132.1 -28.3 23.4 84.7 32 27 A L E -C 23 0A 2 -9,-2.9 -9,-2.8 -2,-0.3 2,-0.5 -0.997 34.5-127.1-142.6 143.1 -27.2 26.7 86.4 33 28 A N E -C 22 0A 15 -2,-0.3 88,-2.9 -11,-0.2 89,-0.8 -0.816 33.4-163.0 -90.4 127.5 -26.3 30.2 85.2 34 29 A I E -Ce 21 122A 0 -13,-3.3 -13,-2.8 -2,-0.5 89,-0.2 -0.961 18.2-123.0-126.2 121.4 -23.0 31.1 86.6 35 30 A L E -Ce 20 123A 16 87,-2.3 89,-3.4 -2,-0.5 2,-0.6 -0.364 25.7-130.9 -56.8 129.3 -21.4 34.6 86.9 36 31 A V E + e 0 124A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.805 32.6 177.0 -88.9 116.8 -18.0 34.8 85.2 37 32 A D E > + e 0 125A 17 87,-2.3 89,-2.7 -2,-0.6 3,-0.9 -0.899 24.7 177.2-131.6 104.1 -15.5 36.4 87.6 38 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.432 81.6 69.1 -81.3 2.7 -11.8 36.8 86.9 39 34 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.253 101.6 40.3-103.5 11.2 -11.4 38.6 90.2 40 35 A S < - 0 0 28 -3,-0.9 87,-2.9 84,-0.2 86,-0.2 -0.920 62.2-145.2-149.9 173.9 -12.0 35.5 92.4 41 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.315 61.4 98.3-131.8 6.2 -11.1 31.8 92.5 42 37 A N - 0 0 12 98,-0.1 83,-1.2 89,-0.1 2,-0.8 -0.839 58.9-143.6-102.7 136.1 -14.0 29.9 94.0 43 38 A F E +F 124 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.886 38.6 168.3 -89.1 108.6 -16.7 28.0 92.1 44 39 A A E -Fg 123 105A 0 79,-2.4 79,-3.6 -2,-0.8 2,-0.4 -0.985 12.6-179.5-132.4 134.0 -19.7 28.7 94.4 45 40 A V E -Fg 122 106A 0 60,-2.5 62,-2.8 -2,-0.4 77,-0.3 -0.992 37.2 -97.8-137.9 139.7 -23.4 28.1 93.7 46 41 A G E + g 0 107A 1 75,-3.4 11,-3.3 -2,-0.4 62,-0.1 -0.296 37.2 176.5 -48.6 133.8 -26.7 28.6 95.5 47 42 A A + 0 0 15 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.132 57.5 56.7-131.5 14.9 -27.6 25.3 97.2 48 43 A A S S- 0 0 35 59,-0.2 2,-2.6 7,-0.1 5,-0.1 -0.974 96.3 -90.9-150.2 152.1 -30.8 26.3 99.0 49 44 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.341 50.1 174.0 -73.4 65.5 -34.1 27.9 98.0 50 45 A H > - 0 0 56 -2,-2.6 3,-1.9 1,-0.1 5,-0.0 -0.511 39.5-122.6 -64.7 135.7 -33.2 31.6 98.5 51 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.757 108.3 58.3 -58.8 -28.9 -36.2 33.7 97.2 52 47 A F T 3 S+ 0 0 73 64,-0.1 65,-0.4 62,-0.0 2,-0.4 0.594 90.2 96.8 -72.4 -14.4 -34.1 35.6 94.7 53 48 A L < - 0 0 24 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.653 56.2-162.0 -94.0 131.4 -33.0 32.4 92.9 54 49 A H S S- 0 0 117 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.789 83.6 -17.0 -68.5 -30.9 -34.5 30.8 89.8 55 50 A R - 0 0 82 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.962 63.1-156.8-166.2 172.5 -32.8 27.5 90.7 56 51 A Y - 0 0 67 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.983 36.3 -80.8-160.0 159.1 -30.0 26.0 92.9 57 52 A Y - 0 0 1 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.536 35.2-162.5 -70.1 119.9 -27.7 23.1 93.3 58 53 A Q > - 0 0 63 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.838 6.0-174.4-107.6 91.8 -29.6 20.1 94.8 59 54 A R G > S+ 0 0 48 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.811 78.3 66.6 -54.7 -35.4 -26.8 17.8 96.0 60 55 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.723 98.0 55.4 -61.5 -22.8 -29.2 15.0 97.0 61 56 A L G < S+ 0 0 95 -3,-1.7 2,-0.5 -33,-0.0 -1,-0.3 0.516 92.0 87.3 -86.6 -7.6 -30.1 14.6 93.3 62 57 A S X - 0 0 14 -3,-1.9 3,-0.5 -4,-0.3 -36,-0.1 -0.850 52.5-169.5-104.7 123.8 -26.5 14.0 92.3 63 58 A S T 3 S+ 0 0 107 -36,-2.5 -1,-0.1 -2,-0.5 -3,-0.0 0.654 89.6 53.7 -78.3 -17.2 -24.9 10.5 92.4 64 59 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.427 79.2 119.9-100.3 -0.6 -21.4 11.9 91.7 65 60 A Y < - 0 0 45 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.438 42.1-168.1 -67.2 134.4 -21.4 14.4 94.6 66 61 A R E -H 87 0A 151 21,-2.5 21,-2.0 -2,-0.2 2,-0.2 -0.987 16.6-133.1-128.5 122.9 -18.6 13.9 97.2 67 62 A D E -H 86 0A 68 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.513 9.6-164.2 -73.1 133.6 -18.7 15.8 100.6 68 63 A L E - 0 0 63 17,-2.1 18,-0.2 -2,-0.2 -1,-0.1 0.464 31.7-133.9 -94.4 -4.2 -15.4 17.4 101.7 69 64 A R E + 0 0 210 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.886 67.4 113.5 53.3 47.8 -16.7 17.8 105.2 70 65 A K E - 0 0 88 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.992 55.4-142.9-153.0 134.1 -15.4 21.4 105.3 71 66 A G E -H 84 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.518 9.4-158.3 -94.3 165.0 -17.1 24.8 105.5 72 67 A V E -H 83 0A 7 11,-2.1 11,-2.4 -2,-0.2 2,-0.4 -0.992 2.5-165.3-144.5 138.7 -16.1 28.1 103.9 73 68 A Y E -H 82 0A 121 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.982 2.9-173.3-130.3 120.8 -16.9 31.7 104.8 74 69 A V E -H 81 0A 15 7,-3.3 7,-2.2 -2,-0.4 2,-0.2 -0.897 9.0-166.3-119.2 100.1 -16.4 34.6 102.4 75 70 A P E -H 80 0A 88 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.515 3.5-171.1 -81.1 152.6 -17.0 38.0 103.9 76 71 A Y - 0 0 91 3,-2.7 -2,-0.0 -2,-0.2 0, 0.0 -0.842 40.7-104.9-128.4 169.5 -17.3 41.2 101.8 77 72 A T S S+ 0 0 147 -2,-0.3 -1,-0.1 1,-0.1 3,-0.0 0.916 122.3 32.5 -57.5 -43.0 -17.5 44.9 102.9 78 73 A Q S S- 0 0 134 34,-0.1 34,-0.1 -3,-0.0 35,-0.1 0.985 132.7 -40.1 -78.2 -77.3 -21.2 44.7 102.2 79 74 A G - 0 0 9 33,-0.3 -3,-2.7 32,-0.2 2,-0.3 0.005 60.9-131.4-126.0-129.4 -22.4 41.2 103.0 80 75 A K E -HI 75 111A 30 31,-2.3 31,-2.9 -5,-0.2 2,-0.3 -0.985 4.5-125.0-175.2 170.9 -21.1 37.7 102.5 81 76 A W E -HI 74 110A 5 -7,-2.2 -7,-3.3 -2,-0.3 2,-0.3 -0.986 20.0-173.7-137.6 152.4 -21.5 34.1 101.4 82 77 A E E +HI 73 109A 76 27,-2.6 26,-2.1 -2,-0.3 27,-1.8 -0.991 16.0 147.5-142.0 143.1 -21.0 30.9 103.3 83 78 A G E -HI 72 107A 4 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.947 42.4 -89.3-164.0-176.9 -21.2 27.3 102.3 84 79 A E E -HI 71 106A 79 22,-2.3 22,-3.1 -2,-0.3 -13,-0.2 -0.911 39.4-130.0-112.1 131.2 -20.2 23.6 102.3 85 80 A L E + I 0 105A 1 -15,-3.1 -17,-2.1 -2,-0.4 -15,-0.5 -0.554 41.0 136.8 -85.6 145.5 -17.4 22.3 100.2 86 81 A G E -HI 67 104A 0 18,-1.6 18,-2.6 -19,-0.3 2,-0.3 -0.907 41.6-116.5-162.1-178.5 -17.6 19.2 98.0 87 82 A T E +HI 66 103A 22 -21,-2.0 -21,-2.5 -2,-0.3 2,-0.3 -0.972 33.7 158.9-130.7 151.8 -16.7 18.0 94.5 88 83 A D E - I 0 102A 0 14,-1.8 14,-2.3 -2,-0.3 2,-0.3 -0.954 46.7 -74.6-158.2 173.0 -18.9 17.0 91.6 89 84 A L E - I 0 101A 50 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.610 49.2-168.8 -79.6 131.0 -18.9 16.5 87.8 90 85 A V E +DI 25 100A 2 10,-3.2 10,-2.6 -2,-0.3 2,-0.3 -0.967 11.1 172.9-127.8 136.3 -19.0 19.8 85.9 91 86 A S E -D 24 0A 26 -67,-2.0 -67,-2.2 -2,-0.4 8,-0.1 -0.890 26.3-141.0-129.5 165.1 -19.6 20.7 82.2 92 87 A I > - 0 0 8 4,-0.5 3,-2.1 6,-0.5 -69,-0.2 -0.907 12.8-159.8-126.0 101.4 -20.1 23.8 80.2 93 88 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.860 94.8 37.7 -49.5 -48.6 -22.8 23.1 77.5 94 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.228 117.6 65.2 -96.8 41.3 -21.7 26.0 75.2 95 90 A G S < S- 0 0 3 -3,-2.1 74,-0.1 1,-0.2 2,-0.0 -0.518 103.8 -28.4-134.4-154.6 -18.0 25.3 76.1 96 91 A P - 0 0 20 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.363 64.3-112.6 -68.8 143.6 -15.5 22.5 75.5 97 92 A N S S+ 0 0 162 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.395 80.0 106.8 -79.5 66.1 -17.0 19.0 75.2 98 93 A V - 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