==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-OCT-04 1XS7 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.GHOSH,T.DEVASAMUDRAM,L.HONG,C.DEZUTTER,X.XU,V.WEERASENA, . 389 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16654.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 273 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 28.0 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 . 1 0.3 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 . 55 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 8.7 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 2 2 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 1 3 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 2 4 2 4 0 1 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 3 0 0 0 1 0 0 0 0 0 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 45PD G 0 0 66 0, 0.0 184,-2.1 0, 0.0 185,-0.3 0.000 360.0 360.0 360.0 -52.0 57.4 -11.8 115.7 2 46PD S - 0 0 71 182,-0.2 2,-0.4 183,-0.1 3,-0.1 -0.866 360.0-155.5-168.6 132.3 58.7 -10.1 112.7 3 47PD F >> + 0 0 60 -2,-0.3 3,-2.3 1,-0.2 4,-1.0 -0.491 15.9 176.6-112.6 60.9 57.3 -9.5 109.2 4 48PD V T 34 S+ 0 0 118 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.725 75.2 70.9 -33.5 -31.9 60.6 -9.0 107.2 5 1 D E T 34 S+ 0 0 117 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.925 106.1 32.5 -56.1 -49.5 58.3 -8.8 104.2 6 2 D M T X4 S+ 0 0 1 -3,-2.3 3,-1.5 174,-0.1 172,-0.4 0.580 90.0 119.4 -87.2 -11.6 56.9 -5.3 105.1 7 3 D V T 3< S+ 0 0 39 -4,-1.0 170,-0.1 1,-0.2 -5,-0.0 -0.310 82.4 9.2 -59.8 133.2 60.0 -3.9 106.9 8 4 D D T 3 S+ 0 0 85 149,-0.1 -1,-0.2 1,-0.1 169,-0.2 0.669 83.6 132.9 71.7 19.7 61.4 -0.7 105.2 9 5 D N < + 0 0 14 -3,-1.5 12,-0.5 84,-0.1 168,-0.2 0.394 49.8 87.9 -82.6 5.5 58.4 -0.3 102.9 10 6 D L E -A 20 0A 0 166,-2.2 165,-0.4 10,-0.1 2,-0.3 -0.597 55.0-171.1-100.8 165.6 58.1 3.4 103.8 11 7 D R E +A 19 0A 57 8,-1.4 8,-2.3 164,-0.3 2,-0.3 -0.991 35.4 41.5-155.1 146.4 59.8 6.4 102.2 12 8 D G E -A 18 0A 8 158,-0.3 2,-0.3 -2,-0.3 6,-0.2 -0.873 65.5 -86.6 125.5-156.5 60.2 10.1 102.8 13 9 D K E > -A 17 0A 59 4,-0.9 4,-2.0 -2,-0.3 147,-0.1 -0.913 40.1 -93.4-150.9 173.2 60.8 12.5 105.7 14 10 D S T 4 S+ 0 0 8 -2,-0.3 325,-0.1 2,-0.2 326,-0.1 0.791 116.4 66.7 -65.2 -24.6 58.9 14.4 108.4 15 11 D G T 4 S+ 0 0 22 1,-0.2 -1,-0.2 297,-0.1 3,-0.1 0.992 121.0 7.5 -58.5 -73.2 58.9 17.3 106.0 16 12 D Q T 4 S- 0 0 36 1,-0.2 -2,-0.2 101,-0.1 -1,-0.2 0.633 117.6-104.2 -87.9 -15.4 56.7 16.2 103.2 17 13 D G E < -A 13 0A 11 -4,-2.0 -4,-0.9 17,-0.1 2,-0.6 -0.284 27.5 -79.8 112.6 161.3 55.6 13.0 104.9 18 14 D Y E -A 12 0A 3 17,-0.3 17,-2.1 215,-0.3 2,-0.2 -0.906 48.8-175.7-104.7 114.6 56.2 9.2 104.8 19 15 D Y E -AB 11 34A 2 -8,-2.3 -8,-1.4 -2,-0.6 15,-0.3 -0.701 11.7-152.8-110.1 160.5 54.4 7.3 102.1 20 16 D V E -AB 10 33A 3 13,-3.0 13,-2.9 -2,-0.2 2,-0.4 -0.798 27.1 -97.8-124.7 167.5 54.0 3.7 101.1 21 17 D E E + B 0 32A 58 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.725 42.5 163.8 -95.2 138.1 53.4 1.9 97.8 22 18 D M E - B 0 31A 0 9,-2.4 9,-2.3 -2,-0.4 2,-0.5 -0.990 29.7-134.1-148.4 153.3 50.0 0.7 96.6 23 19 D T E -CB 90 30A 18 67,-2.4 67,-1.6 -2,-0.3 2,-0.5 -0.938 18.8-160.1-112.0 126.3 48.3 -0.4 93.4 24 20 D V E > -CB 89 29A 0 5,-1.9 5,-0.5 -2,-0.5 65,-0.2 -0.913 47.6 -20.5-110.1 128.3 44.9 0.9 92.5 25 21 D G T 5S- 0 0 6 63,-2.7 4,-0.1 -2,-0.5 36,-0.1 -0.103 91.0 -22.3 83.0-174.1 42.6 -0.8 90.1 26 22 D S T 5S+ 0 0 30 2,-0.1 36,-3.5 1,-0.1 37,-0.3 -0.982 128.5 25.4-128.0 117.9 42.7 -3.3 87.2 27 23 D P T 5S- 0 0 91 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.609 118.5 -93.2 -75.0 171.9 45.3 -3.6 85.9 28 24 D P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.193 35.6-163.4 -51.9 131.5 47.5 -2.4 88.9 29 25 D Q E < -B 24 0A 28 -5,-0.5 -5,-1.9 -4,-0.1 -7,-0.1 -0.893 18.6-138.7-119.4 96.2 48.3 1.3 88.9 30 26 D T E +B 23 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.252 31.2 167.5 -57.7 140.9 51.2 1.8 91.2 31 27 D L E -B 22 0A 1 -9,-2.3 -9,-2.4 2,-0.0 2,-0.8 -0.971 37.1-123.8-156.2 139.1 50.9 4.9 93.4 32 28 D N E -B 21 0A 2 -2,-0.3 88,-1.8 -11,-0.2 89,-1.6 -0.789 30.7-157.9 -90.8 113.5 52.7 6.2 96.4 33 29 D I E -Bd 20 121A 0 -13,-2.9 -13,-3.0 -2,-0.8 89,-0.3 -0.818 14.6-126.7 -97.5 123.4 50.2 6.8 99.2 34 30 D L E -Bd 19 122A 17 87,-3.7 89,-3.2 -2,-0.5 2,-0.8 -0.488 23.6-126.6 -66.7 130.8 51.0 9.2 102.0 35 31 D V E + d 0 123A 3 -17,-2.1 2,-0.5 -2,-0.2 -17,-0.3 -0.720 37.5 169.9 -85.4 109.1 50.5 7.5 105.4 36 32 D D E > - d 0 124A 12 87,-1.8 89,-2.2 -2,-0.8 3,-0.8 -0.942 20.9-179.7-124.9 109.2 48.2 9.7 107.4 37 33 D T T 3 S+ 0 0 0 -2,-0.5 166,-0.3 1,-0.2 194,-0.2 0.392 78.9 71.1 -85.5 4.4 46.8 8.4 110.7 38 34 D G T 3 S+ 0 0 16 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.202 98.3 42.7-104.7 13.6 45.0 11.7 111.2 39 35 D S < - 0 0 8 -3,-0.8 87,-3.3 84,-0.2 92,-0.1 -0.866 62.0-147.4-144.4 175.1 42.3 11.2 108.5 40 36 D S + 0 0 3 90,-0.3 100,-0.4 -2,-0.3 2,-0.3 0.399 62.4 100.0-132.1 2.0 40.1 8.4 107.2 41 37 D N - 0 0 8 89,-0.1 83,-1.9 98,-0.1 2,-0.8 -0.631 60.0-144.2 -90.7 148.5 39.7 8.9 103.5 42 38 D F E +E 123 0A 7 60,-0.3 62,-3.3 -2,-0.3 2,-0.5 -0.922 35.3 167.9-110.2 101.3 41.6 7.1 100.9 43 39 D A E +Ef 122 104A 0 79,-2.0 79,-2.0 -2,-0.8 2,-0.3 -0.952 11.3 179.2-125.9 118.5 42.1 9.8 98.2 44 40 D V E -Ef 121 105A 0 60,-0.5 62,-2.4 -2,-0.5 77,-0.3 -0.794 41.3 -92.4-112.7 155.3 44.5 9.6 95.3 45 41 D G E - f 0 106A 1 75,-2.3 11,-3.9 -2,-0.3 62,-0.1 -0.462 38.8-179.9 -65.8 132.0 45.1 12.0 92.5 46 42 D A + 0 0 12 60,-2.4 -1,-0.1 9,-0.2 12,-0.1 -0.075 59.5 43.7-125.1 32.8 42.8 11.2 89.6 47 43 D A S S- 0 0 28 7,-0.1 2,-0.1 10,-0.1 9,-0.1 -0.978 95.0 -75.3-164.0 165.5 43.8 14.0 87.2 48 44 D P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.472 53.6 171.6 -71.2 144.1 46.9 15.7 85.8 49 45 D H > - 0 0 54 3,-0.4 3,-2.6 -2,-0.1 -4,-0.0 -0.983 45.5-111.2-156.3 143.4 48.6 18.2 88.2 50 46 D P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.820 118.2 37.5 -37.0 -49.7 51.8 20.3 88.4 51 47 D F T 3 S+ 0 0 85 62,-0.1 2,-0.6 -3,-0.1 65,-0.3 0.281 96.5 95.4 -94.0 8.9 53.2 18.2 91.3 52 48 D L < - 0 0 21 -3,-2.6 -3,-0.4 1,-0.1 3,-0.1 -0.896 45.3-173.2-108.9 123.0 52.0 14.7 90.2 53 49 D H S S+ 0 0 155 -2,-0.6 2,-0.3 1,-0.3 -1,-0.1 0.731 81.4 0.1 -79.5 -23.9 54.3 12.4 88.3 54 50 D R S S- 0 0 78 -7,-0.1 -1,-0.3 -5,-0.0 2,-0.2 -0.960 72.0-167.4-162.0 147.8 51.4 9.9 87.8 55 51 D Y - 0 0 68 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.798 35.0 -73.4-136.5 177.5 47.8 9.7 88.8 56 52 D Y - 0 0 4 -11,-3.9 2,-0.6 -2,-0.2 -31,-0.1 -0.591 37.4-166.4 -74.8 123.0 44.7 7.5 89.0 57 53 D Q > + 0 0 86 -2,-0.4 3,-2.5 1,-0.2 4,-0.3 -0.706 11.4 175.7-115.6 80.0 43.2 6.7 85.6 58 54 D R G > S+ 0 0 44 -2,-0.6 3,-2.8 1,-0.3 6,-0.3 0.851 78.0 67.0 -47.3 -46.8 39.7 5.2 86.2 59 55 D Q G 3 S+ 0 0 200 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.762 106.1 45.2 -48.4 -26.1 39.0 5.1 82.5 60 56 D L G < S+ 0 0 101 -3,-2.5 2,-0.7 -33,-0.0 -1,-0.3 0.402 92.0 93.7-100.0 -0.5 41.7 2.5 82.4 61 57 D S X - 0 0 11 -3,-2.8 3,-1.2 -4,-0.3 -36,-0.1 -0.852 57.8-160.1 -98.8 118.5 40.6 0.4 85.4 62 58 D S T 3 S+ 0 0 103 -36,-3.5 -1,-0.1 -2,-0.7 -4,-0.0 0.619 91.8 43.1 -69.5 -12.8 38.4 -2.5 84.5 63 59 D T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.309 79.2 130.3-116.4 8.9 37.0 -2.7 88.1 64 60 D Y < - 0 0 56 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.380 41.0-156.7 -64.2 140.8 36.4 0.9 88.9 65 61 D R E -G 86 0A 138 21,-3.1 21,-1.9 -2,-0.1 2,-0.3 -0.979 6.0-142.0-126.3 128.7 33.0 1.7 90.4 66 62 D D E -G 85 0A 97 -2,-0.4 19,-0.2 19,-0.2 18,-0.1 -0.634 13.0-174.8 -87.5 141.5 31.2 5.0 90.3 67 63 D L E - 0 0 70 17,-1.5 18,-0.1 -2,-0.3 -1,-0.1 0.170 32.9-134.2-118.0 13.2 29.2 6.1 93.3 68 64 D R E + 0 0 223 16,-0.1 2,-0.3 1,-0.1 17,-0.1 0.832 69.7 114.8 29.9 56.9 27.8 9.3 91.8 69 65 D K E - 0 0 88 15,-0.5 15,-2.0 2,-0.0 -2,-0.2 -0.961 52.2-151.5-151.5 131.6 28.6 11.1 95.0 70 66 D G E -G 83 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.342 5.6-149.5 -97.4-177.2 31.2 13.8 95.4 71 67 D V E -G 82 0A 12 11,-1.8 11,-2.5 -2,-0.1 2,-0.4 -0.910 8.7-162.5-161.3 129.7 33.3 14.9 98.4 72 68 D Y E -G 81 0A 126 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.876 16.7-174.6-107.2 143.4 34.8 18.1 99.7 73 69 D V E -G 80 0A 4 7,-1.7 7,-1.7 -2,-0.4 2,-0.3 -0.903 8.9-164.6-148.1 116.4 37.6 17.9 102.3 74 70 D P E -G 79 0A 46 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.671 9.2-162.1 -95.4 151.5 39.3 20.6 104.3 75 71 D Y E > -G 78 0A 60 3,-4.0 3,-1.2 -2,-0.3 -2,-0.0 -0.962 40.0-100.3-133.0 150.3 42.6 20.1 106.1 76 72 D T T 3 S+ 0 0 105 -2,-0.3 2,-0.2 1,-0.3 -1,-0.1 0.794 126.1 11.8 -35.0 -36.4 44.3 22.1 108.9 77 73 D Q T 3 S+ 0 0 140 34,-0.0 -1,-0.3 35,-0.0 2,-0.2 -0.648 134.1 7.3-146.4 80.6 46.4 23.5 105.9 78 74 D G E < -G 75 0A 12 -3,-1.2 -3,-4.0 -2,-0.2 2,-0.2 -0.780 56.0-145.1 137.6 178.6 44.8 22.5 102.6 79 75 D K E -GH 74 110A 54 31,-1.1 31,-2.3 -5,-0.3 2,-0.3 -0.805 3.9-157.8 178.4 137.7 41.8 20.8 101.0 80 76 D W E -GH 73 109A 0 -7,-1.7 -7,-1.7 -2,-0.2 2,-0.4 -0.891 6.6-150.3-125.1 158.0 40.8 18.6 98.1 81 77 D E E +GH 72 108A 96 27,-3.5 27,-2.2 -2,-0.3 26,-1.9 -0.995 30.1 154.2-128.4 128.6 37.6 18.0 96.1 82 78 D G E -GH 71 106A 4 -11,-2.5 -11,-1.8 -2,-0.4 2,-0.6 -0.881 42.8-100.9-148.5 180.0 36.9 14.6 94.5 83 79 D E E -GH 70 105A 92 22,-2.1 22,-1.5 -2,-0.3 -13,-0.2 -0.928 38.1-129.7-113.7 114.1 34.5 12.0 93.2 84 80 D L E + H 0 104A 2 -15,-2.0 -17,-1.5 -2,-0.6 -15,-0.5 -0.283 45.9 127.7 -64.1 139.2 33.7 9.0 95.3 85 81 D G E -GH 66 103A 2 18,-1.0 18,-1.6 -19,-0.2 2,-0.3 -0.809 43.7-108.9-163.1-160.0 34.0 5.5 93.9 86 82 D T E +GH 65 102A 14 -21,-1.9 -21,-3.1 16,-0.3 2,-0.3 -0.990 29.9 157.7-150.1 156.1 35.5 2.1 94.5 87 83 D D E - H 0 101A 0 14,-1.2 14,-1.5 -2,-0.3 2,-0.5 -0.951 48.0 -74.3-163.1 176.5 38.2 -0.2 93.0 88 84 D L E - H 0 100A 50 -2,-0.3 -63,-2.7 12,-0.2 2,-0.3 -0.757 48.5-169.2 -89.0 125.2 40.5 -3.1 93.8 89 85 D V E +CH 24 99A 0 10,-3.2 10,-2.5 -2,-0.5 2,-0.3 -0.864 7.9 178.7-115.6 147.2 43.5 -2.0 96.0 90 86 D S E -CH 23 98A 26 -67,-1.6 -67,-2.4 -2,-0.3 8,-0.2 -0.986 25.7-136.9-144.6 152.4 46.6 -3.9 96.9 91 87 D I > - 0 0 11 6,-0.7 3,-1.1 4,-0.4 -69,-0.2 -0.835 13.2-161.6-114.3 92.5 49.8 -3.3 99.0 92 88 D P T 3 S+ 0 0 55 0, 0.0 2,-1.3 0, 0.0 -1,-0.2 0.873 93.2 33.8 -34.1 -66.7 52.8 -4.6 97.0 93 89 D H T 3 S+ 0 0 104 -72,-0.3 -84,-0.1 -84,-0.1 -72,-0.1 -0.526 115.4 71.2 -93.7 66.8 55.0 -4.7 100.1 94 90 D G S < S- 0 0 8 -2,-1.3 85,-0.1 -3,-1.1 -72,-0.0 -0.858 100.1 -33.3-156.8-169.8 52.3 -5.6 102.5 95 91 D P S S- 0 0 16 0, 0.0 2,-2.0 0, 0.0 -4,-0.4 -0.269 72.5-105.4 -55.4 144.4 50.1 -8.6 103.4 96 92 D N S S+ 0 0 168 -6,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.495 78.8 112.0 -78.8 82.3 49.4 -10.5 100.3 97 93 D V - 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