==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-AUG-09 3IND . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.M.OLLAND,R.CHOPRA . 370 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 68.1 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.3 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 6 1 2 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 . 1 0 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 60 A S > 0 0 97 0, 0.0 3,-0.9 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 136.1 14.8 -6.0 -13.4 2 61 A F G >> + 0 0 69 1,-0.2 3,-2.1 2,-0.2 4,-0.8 0.702 360.0 79.3 -71.8 -20.5 14.6 -3.9 -10.3 3 62 A V G >4 S+ 0 0 104 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.830 87.4 57.6 -56.3 -33.0 11.2 -2.5 -11.4 4 63 A E G <4 S+ 0 0 140 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.518 104.1 53.0 -80.0 -3.6 9.5 -5.6 -10.2 5 64 A M G X4 S+ 0 0 11 -3,-2.1 3,-1.8 -4,-0.1 167,-0.6 0.558 80.8 114.0-102.8 -13.2 10.9 -5.1 -6.7 6 65 A V T << S+ 0 0 61 -4,-0.8 165,-0.1 -3,-0.6 -3,-0.0 -0.332 88.9 6.5 -58.9 136.9 9.6 -1.5 -6.4 7 66 A D T 3 S+ 0 0 78 149,-0.1 -1,-0.3 1,-0.1 164,-0.2 0.723 85.5 135.3 60.2 25.2 6.9 -1.2 -3.7 8 67 A N < + 0 0 17 -3,-1.8 12,-0.6 84,-0.1 2,-0.4 0.414 52.9 82.4 -81.5 4.1 7.5 -4.9 -2.6 9 68 A L E +AB 19 170A 0 161,-2.3 161,-1.3 10,-0.1 2,-0.3 -0.907 52.9 166.6-111.4 137.4 7.5 -3.7 1.0 10 69 A R E +AB 18 169A 101 8,-2.5 8,-3.8 -2,-0.4 2,-0.3 -0.908 7.7 138.1-136.1 167.8 4.4 -3.1 3.2 11 70 A G E - B 0 168A 3 157,-1.1 157,-3.2 -2,-0.3 2,-0.4 -0.938 47.2 -91.8 171.9 170.5 3.7 -2.5 6.8 12 71 A K E > - B 0 167A 53 4,-0.4 3,-2.9 104,-0.3 4,-0.3 -0.864 59.8 -85.1-102.5 142.9 1.8 -0.6 9.5 13 72 A S T 3 S+ 0 0 11 153,-3.1 -1,-0.1 -2,-0.4 153,-0.1 -0.178 114.6 4.5 -49.1 123.4 3.4 2.5 11.0 14 73 A G T 3 S+ 0 0 29 216,-0.1 -1,-0.3 1,-0.1 216,-0.2 0.363 112.8 88.8 82.9 -5.9 5.8 1.5 13.8 15 74 A Q S < S- 0 0 37 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.246 94.4-112.9-109.0 11.5 5.2 -2.2 13.2 16 75 A G - 0 0 13 -4,-0.3 2,-0.4 -5,-0.1 -4,-0.4 -0.025 30.3 -73.0 88.6 171.8 8.0 -2.5 10.7 17 76 A Y - 0 0 8 17,-0.4 17,-3.0 210,-0.3 2,-0.3 -0.914 44.0-167.3-108.9 133.0 8.3 -3.3 7.0 18 77 A Y E -AC 10 33A 29 -8,-3.8 -8,-2.5 -2,-0.4 2,-0.4 -0.893 10.1-155.6-120.2 150.6 7.6 -6.7 5.5 19 78 A V E -AC 9 32A 1 13,-2.4 13,-3.2 -2,-0.3 2,-0.3 -0.909 31.0-109.0-115.1 148.0 8.2 -8.3 2.2 20 79 A E E + C 0 31A 68 -12,-0.6 72,-0.5 -2,-0.4 2,-0.3 -0.613 44.2 172.5 -76.9 133.8 6.2 -11.3 0.9 21 80 A M E - C 0 30A 0 9,-3.3 9,-2.9 -2,-0.3 2,-0.4 -0.934 24.1-139.8-134.5 160.6 8.2 -14.6 0.8 22 81 A T E -DC 89 29A 20 67,-2.4 67,-2.2 -2,-0.3 2,-0.4 -0.962 16.3-167.1-119.5 144.0 7.4 -18.2 0.1 23 82 A V E > -DC 88 28A 0 5,-1.8 5,-2.0 -2,-0.4 65,-0.2 -0.994 45.6 -7.2-131.6 136.3 8.8 -21.1 2.0 24 83 A G T 5S- 0 0 6 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 -0.047 92.4 -34.4 79.6-179.3 8.8 -24.8 1.3 25 84 A S T 5S+ 0 0 29 2,-0.2 36,-2.7 -3,-0.0 37,-0.3 -0.986 129.2 31.2-131.0 121.4 7.1 -26.9 -1.4 26 85 A P T 5S- 0 0 97 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 0.613 119.2 -97.2 -64.4 168.5 4.4 -26.2 -2.3 27 86 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.413 35.1-153.7 -65.5 116.4 5.2 -22.4 -1.7 28 87 A Q E < -C 23 0A 25 -5,-2.0 -5,-1.8 -2,-0.3 2,-0.3 -0.830 16.8-134.2 -91.6 119.3 3.8 -21.3 1.6 29 88 A T E +C 22 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.582 35.0 162.0 -80.2 130.0 3.1 -17.6 1.5 30 89 A L E -C 21 0A 2 -9,-2.9 -9,-3.3 -2,-0.3 2,-0.5 -0.997 38.1-127.1-147.1 142.2 4.3 -15.5 4.4 31 90 A N E -C 20 0A 14 -2,-0.3 88,-3.4 -11,-0.2 89,-1.0 -0.817 31.8-164.1 -89.1 125.3 4.9 -11.8 5.1 32 91 A I E -Ce 19 120A 0 -13,-3.2 -13,-2.4 -2,-0.5 89,-0.3 -0.942 17.4-124.7-123.4 118.3 8.5 -11.4 6.5 33 92 A L E -Ce 18 121A 14 87,-2.7 89,-3.4 -2,-0.5 2,-0.7 -0.307 23.6-127.6 -58.4 131.8 9.8 -8.4 8.3 34 93 A V E - e 0 122A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.753 33.9-179.6 -85.0 115.5 13.0 -6.9 6.8 35 94 A D E > + e 0 123A 19 87,-2.2 89,-3.3 -2,-0.7 3,-0.9 -0.883 25.8 173.8-128.8 99.9 15.5 -6.6 9.6 36 95 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.390 81.0 70.2 -80.1 5.0 19.0 -5.3 9.1 37 96 A G T 3 S+ 0 0 14 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.252 101.5 36.7-107.2 9.9 19.4 -5.5 12.9 38 97 A S < - 0 0 26 -3,-0.9 87,-3.4 84,-0.2 86,-0.2 -0.918 63.2-142.6-151.7 174.8 19.5 -9.3 13.1 39 98 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.315 63.1 97.3-130.9 5.3 20.9 -12.2 11.2 40 99 A N - 0 0 12 98,-0.1 83,-1.5 89,-0.1 2,-1.0 -0.850 61.7-140.7-105.3 134.3 18.4 -15.1 11.5 41 100 A F E +F 122 0A 6 -2,-0.4 62,-3.2 81,-0.2 2,-0.4 -0.813 40.9 171.3 -82.6 102.9 15.7 -16.1 9.1 42 101 A A E +Fg 121 103A 0 79,-2.1 79,-3.6 -2,-1.0 2,-0.4 -0.973 10.2 179.6-127.2 126.2 13.0 -16.9 11.7 43 102 A V E -Fg 120 104A 0 60,-2.5 62,-2.6 -2,-0.4 77,-0.3 -0.970 37.7-101.1-132.2 137.8 9.4 -17.6 11.0 44 103 A G E + g 0 105A 0 75,-2.9 11,-3.2 -2,-0.4 62,-0.2 -0.319 41.1 170.6 -48.6 130.1 6.3 -18.5 13.0 45 104 A A + 0 0 9 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.085 58.1 47.3-137.2 18.9 5.9 -22.3 12.6 46 105 A A S S- 0 0 25 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.968 98.5 -75.0-155.2 156.1 3.2 -22.9 15.2 47 106 A P + 0 0 94 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.147 50.0 173.7 -54.5 147.9 -0.2 -21.3 16.0 48 107 A H > - 0 0 38 3,-0.5 3,-2.2 -4,-0.1 5,-0.0 -0.951 42.1-119.0-158.1 138.6 -0.1 -18.0 17.9 49 108 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.765 118.0 43.5 -50.8 -31.0 -2.9 -15.5 18.8 50 109 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.503 100.9 86.9 -92.9 -5.7 -1.3 -12.8 16.7 51 110 A L < + 0 0 15 -3,-2.2 -3,-0.5 1,-0.1 3,-0.1 -0.836 42.5 174.8-100.7 127.1 -0.6 -15.2 13.8 52 111 A H S S+ 0 0 157 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.593 80.0 21.5 -99.8 -17.3 -3.2 -15.8 11.1 53 112 A R + 0 0 90 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.963 69.3 179.5-139.1 158.8 -0.7 -17.9 9.1 54 113 A Y - 0 0 67 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.988 38.7 -86.4-156.7 158.8 2.5 -19.8 9.9 55 114 A Y - 0 0 0 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.492 36.3-161.3 -65.3 123.4 5.2 -22.0 8.3 56 115 A Q > - 0 0 58 -2,-0.3 3,-1.2 1,-0.2 4,-0.3 -0.869 7.4-172.7-113.5 97.9 4.1 -25.6 8.3 57 116 A R G > S+ 0 0 42 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.824 82.8 59.8 -57.4 -37.2 7.1 -27.8 7.9 58 117 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.754 99.8 57.1 -66.8 -25.2 5.1 -31.0 7.5 59 118 A L G < S+ 0 0 88 -3,-1.2 2,-0.6 2,-0.0 -1,-0.3 0.501 93.1 88.9 -81.1 -5.5 3.3 -29.6 4.5 60 119 A S X - 0 0 11 -3,-1.6 3,-0.9 -4,-0.3 -36,-0.1 -0.854 55.6-168.3-104.7 120.3 6.7 -29.1 2.8 61 120 A S T 3 S+ 0 0 104 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.674 91.8 51.3 -74.5 -16.8 8.2 -31.8 0.7 62 121 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.325 80.2 121.3-106.4 4.8 11.5 -30.0 0.6 63 122 A Y < - 0 0 49 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.473 41.3-168.0 -69.4 137.9 11.9 -29.4 4.3 64 123 A R E -H 85 0A 151 21,-2.4 21,-2.4 -2,-0.2 2,-0.1 -0.969 16.1-134.8-132.0 118.7 15.0 -30.8 6.0 65 124 A D E -H 84 0A 79 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.438 9.0-164.0 -68.3 137.3 15.4 -31.0 9.7 66 125 A L E - 0 0 61 17,-2.1 18,-0.2 2,-0.2 -1,-0.1 0.411 32.9-133.2 -96.0 0.1 18.8 -29.9 11.1 67 126 A R E + 0 0 208 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.958 67.4 115.4 41.1 65.5 18.0 -31.6 14.4 68 127 A K E - 0 0 112 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.873 55.1-144.2-163.2 124.0 19.1 -28.6 16.4 69 128 A G E -H 82 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.406 10.7-155.8 -84.1 166.4 17.1 -26.2 18.6 70 129 A V E -H 81 0A 6 11,-2.1 11,-2.5 -2,-0.1 2,-0.5 -0.968 3.8-164.5-146.6 129.0 17.8 -22.5 18.9 71 130 A Y E -H 80 0A 119 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.963 5.6-175.8-118.5 121.5 16.9 -20.2 21.8 72 131 A V E +H 79 0A 18 7,-2.6 7,-1.5 -2,-0.5 2,-0.3 -0.752 5.7 175.6-123.9 85.5 17.0 -16.5 21.3 73 132 A P E +H 78 0A 59 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.641 10.0 169.2 -83.0 144.1 16.3 -14.4 24.4 74 133 A Y - 0 0 86 3,-2.9 3,-0.2 -2,-0.3 -2,-0.0 -0.917 47.1 -85.3-147.3 174.9 16.6 -10.6 24.1 75 134 A T S S+ 0 0 147 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.908 122.5 33.1 -48.6 -59.2 15.8 -7.5 26.1 76 135 A Q S S- 0 0 148 -3,-0.1 -1,-0.2 34,-0.0 2,-0.2 0.724 131.8 -52.8 -76.6 -23.8 12.1 -7.0 25.2 77 136 A G - 0 0 11 -3,-0.2 -3,-2.9 -5,-0.0 2,-0.3 -0.781 56.9-115.8-176.0-139.9 11.2 -10.7 24.8 78 137 A K E -HI 73 109A 81 31,-2.0 31,-2.8 -5,-0.2 2,-0.3 -0.984 4.9-145.9-174.5 169.8 12.3 -13.9 23.1 79 138 A W E -HI 72 108A 10 -7,-1.5 -7,-2.6 -2,-0.3 2,-0.4 -0.977 7.7-157.4-150.6 144.7 11.6 -16.7 20.7 80 139 A E E +HI 71 107A 93 27,-3.5 27,-1.6 -2,-0.3 26,-1.6 -0.928 24.4 157.5-118.8 146.5 12.5 -20.4 20.6 81 140 A G E -HI 70 105A 0 -11,-2.5 -11,-2.1 -2,-0.4 2,-0.4 -0.918 38.4-105.0-155.0-179.7 12.6 -22.5 17.4 82 141 A E E -HI 69 104A 77 22,-1.6 22,-2.5 -2,-0.3 -13,-0.2 -0.971 35.0-126.6-120.1 132.3 13.9 -25.5 15.6 83 142 A L E + I 0 103A 1 -15,-3.3 -17,-2.1 -2,-0.4 -15,-0.5 -0.512 45.0 131.1 -80.1 143.2 16.6 -25.3 12.9 84 143 A G E -HI 65 102A 0 18,-1.2 18,-3.3 -19,-0.3 2,-0.3 -0.955 43.7-114.8-169.1 175.2 16.1 -26.7 9.4 85 144 A T E +HI 64 101A 20 -21,-2.4 -21,-2.4 -2,-0.3 2,-0.3 -0.870 33.2 156.8-120.1 160.0 16.5 -25.8 5.8 86 145 A D E - I 0 100A 0 14,-1.5 14,-2.2 -2,-0.3 2,-0.3 -0.964 47.9 -73.8-166.5 172.2 14.0 -25.4 3.0 87 146 A L E - I 0 99A 54 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.618 48.7-169.2 -79.7 132.0 13.5 -23.7 -0.3 88 147 A V E +DI 23 98A 2 10,-3.0 10,-2.3 -2,-0.3 2,-0.3 -0.979 9.8 173.4-128.6 135.9 12.9 -19.9 -0.1 89 148 A S E -D 22 0A 23 -67,-2.2 -67,-2.4 -2,-0.4 8,-0.1 -0.926 27.2-144.0-132.3 159.4 11.7 -17.4 -2.6 90 149 A I > - 0 0 7 4,-0.5 3,-2.1 6,-0.5 -69,-0.2 -0.915 15.5-157.4-121.7 99.6 10.8 -13.7 -2.7 91 150 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.809 94.4 38.2 -49.6 -38.7 8.0 -13.5 -5.2 92 151 A H T 3 S+ 0 0 96 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.280 116.1 61.3-107.8 45.2 8.6 -9.7 -5.8 93 152 A G S < S- 0 0 12 -3,-2.1 80,-0.1 1,-0.3 -89,-0.1 -0.459 104.3 -16.4-137.4-148.2 12.4 -10.0 -5.5 94 153 A P - 0 0 16 0, 0.0 2,-2.6 0, 0.0 -4,-0.5 -0.382 66.5-117.4 -62.6 140.2 15.1 -11.8 -7.5 95 154 A N S S+ 0 0 168 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.330 81.0 104.3 -75.1 58.8 13.7 -14.6 -9.7 96 155 A V - 0 0 43 -2,-2.6 -6,-0.5 -6,-0.2 2,-0.4 -0.874 58.7-145.9-132.7 165.5 15.6 -17.2 -7.8 97 156 A T - 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