==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-DEC-07 2VJ7 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.CLARKE,E.DEMONT,C.DINGWALL,R.DUNSDON,A.FALLER,J.HAWKINS, . 370 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 249 67.3 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 . 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 . 1 0.3 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 . 37 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.5 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+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 . 3 3 3 2 3 4 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 62 A E 0 0 179 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -3.8 3.6 -6.0 25.3 2 63 A M > + 0 0 25 157,-0.0 3,-1.1 2,-0.0 158,-0.5 0.624 360.0 107.6 -96.9 -17.2 6.5 -4.2 26.8 3 64 A V T 3 S+ 0 0 52 1,-0.2 156,-0.1 156,-0.1 158,-0.0 -0.364 84.6 16.2 -64.7 140.5 6.8 -6.2 30.1 4 65 A D T 3 S+ 0 0 125 149,-0.1 -1,-0.2 1,-0.1 155,-0.2 0.765 81.8 133.3 69.8 28.2 9.7 -8.6 30.3 5 66 A N < + 0 0 17 -3,-1.1 12,-0.6 84,-0.1 2,-0.4 0.412 51.3 80.9 -91.1 2.4 11.5 -6.9 27.4 6 67 A L E +AB 16 158A 4 152,-2.4 152,-1.4 10,-0.1 2,-0.3 -0.872 51.5 171.4-107.3 143.0 14.8 -6.9 29.4 7 68 A R E +A 15 0A 158 8,-2.1 8,-3.1 -2,-0.4 2,-0.3 -0.874 9.5 150.7-130.9 171.6 17.3 -9.7 29.8 8 69 A G E -A 14 0A 37 -2,-0.3 2,-0.4 6,-0.2 6,-0.2 -0.982 43.6-105.0-178.3 174.8 20.8 -9.8 31.3 9 70 A K > - 0 0 95 4,-0.8 3,-2.4 -2,-0.3 4,-0.2 -0.983 55.8 -97.7-112.8 131.9 23.6 -11.7 33.0 10 71 A S T 3 S+ 0 0 74 -2,-0.4 286,-0.1 1,-0.3 208,-0.0 -0.176 108.7 12.3 -51.2 135.3 24.0 -10.6 36.7 11 72 A G T 3 S+ 0 0 25 207,-0.1 -1,-0.3 1,-0.1 207,-0.2 0.477 115.1 79.9 77.7 1.0 26.7 -8.0 37.1 12 73 A Q S < S- 0 0 35 -3,-2.4 -2,-0.2 1,-0.3 98,-0.1 0.169 98.9-106.3-127.0 14.9 26.9 -7.4 33.3 13 74 A G - 0 0 12 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 -0.060 30.2 -80.9 89.8 171.5 23.9 -5.1 32.8 14 75 A Y E -A 8 0A 21 17,-0.4 17,-3.0 201,-0.3 2,-0.3 -0.944 42.4-165.1-116.6 138.2 20.4 -5.4 31.4 15 76 A Y E -AC 7 30A 9 -8,-3.1 -8,-2.1 -2,-0.4 2,-0.3 -0.905 10.7-154.8-129.5 154.8 19.7 -5.2 27.7 16 77 A V E -AC 6 29A 0 13,-2.6 13,-2.8 -2,-0.3 2,-0.3 -0.886 31.4-105.0-121.0 151.3 16.7 -4.6 25.4 17 78 A E E + C 0 28A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.605 46.8 164.1 -77.8 135.7 16.3 -5.7 21.8 18 79 A M E - C 0 27A 1 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.921 26.6-139.4-137.8 166.4 16.6 -3.0 19.2 19 80 A T E -DC 86 26A 11 67,-2.1 67,-1.8 -2,-0.3 2,-0.4 -0.983 14.1-166.3-125.3 147.8 17.2 -2.8 15.4 20 81 A V E > +DC 85 25A 1 5,-2.1 5,-1.9 -2,-0.4 65,-0.2 -0.987 46.2 8.8-129.9 143.1 19.3 -0.4 13.5 21 82 A G T 5S- 0 0 5 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 -0.040 89.4 -46.2 87.7 172.4 19.5 0.4 9.8 22 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.0 1,-0.1 37,-0.3 -0.987 130.5 29.4-127.3 119.2 17.4 -0.4 6.7 23 84 A P T 5S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.632 121.1 -98.3 -70.3 163.1 16.7 -3.2 6.5 24 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.202 31.7-158.4 -58.9 131.8 16.7 -3.8 10.3 25 86 A Q E < -C 20 0A 28 -5,-1.9 -5,-2.1 -4,-0.1 2,-0.3 -0.956 19.5-133.8-108.0 120.1 19.7 -5.3 11.9 26 87 A T E +C 19 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.552 33.1 164.8 -80.7 132.1 18.9 -6.8 15.3 27 88 A L E -C 18 0A 3 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.5 -0.987 36.7-124.1-140.9 149.5 21.2 -6.1 18.3 28 89 A N E -C 17 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-1.0 -0.856 32.6-162.1 -92.9 130.5 20.9 -6.4 22.0 29 90 A I E -Ce 16 117A 0 -13,-2.8 -13,-2.6 -2,-0.5 89,-0.3 -0.953 16.4-127.1-126.6 122.5 21.5 -3.0 23.7 30 91 A L E -Ce 15 118A 12 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.445 24.6-130.0 -67.5 133.3 22.4 -2.4 27.3 31 92 A V E - e 0 119A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.774 31.4-179.5 -92.1 116.7 20.1 0.1 29.0 32 93 A D E > + e 0 120A 8 87,-2.4 89,-2.8 -2,-0.7 3,-1.0 -0.884 25.6 175.7-128.1 100.5 22.2 2.7 30.7 33 94 A T T 3 S+ 0 0 0 -2,-0.5 152,-0.5 1,-0.2 180,-0.2 0.499 80.9 71.8 -78.0 -0.4 20.7 5.7 32.7 34 95 A G T 3 S+ 0 0 10 150,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.287 101.8 31.9-100.0 9.7 24.3 6.6 33.6 35 96 A S < - 0 0 12 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.927 62.6-139.7-153.5 178.9 25.4 7.9 30.2 36 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.306 63.6 98.6-134.4 8.8 24.0 9.6 27.1 37 98 A N - 0 0 5 98,-0.1 83,-1.4 89,-0.1 2,-0.6 -0.856 56.5-146.8-102.9 136.3 25.5 8.0 24.0 38 99 A F E +F 119 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.907 36.1 164.5 -93.3 116.8 23.9 5.4 21.8 39 100 A A E -Fg 118 100A 0 79,-2.3 79,-3.1 -2,-0.6 2,-0.3 -0.995 17.9-171.2-140.7 143.4 26.7 3.2 20.6 40 101 A V E -Fg 117 101A 0 60,-2.4 62,-3.0 -2,-0.3 77,-0.3 -0.978 36.7 -98.0-134.6 145.7 27.0 -0.2 19.0 41 102 A G E + g 0 102A 0 75,-3.3 11,-3.1 -2,-0.3 62,-0.1 -0.411 40.8 174.5 -54.1 133.7 29.8 -2.6 18.1 42 103 A A + 0 0 12 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.130 58.4 43.2-135.5 16.3 30.4 -2.0 14.4 43 104 A A S S- 0 0 31 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.969 99.6 -72.3-157.1 155.9 33.4 -4.2 13.7 44 105 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.179 50.1 173.7 -55.3 140.6 34.4 -7.7 14.7 45 106 A H > - 0 0 56 3,-0.3 3,-1.8 -4,-0.1 59,-0.0 -0.985 41.6-119.4-146.0 146.1 35.4 -8.3 18.4 46 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.789 116.8 43.0 -56.6 -28.1 36.2 -11.6 20.2 47 108 A F T 3 S+ 0 0 73 64,-0.1 2,-0.6 65,-0.0 65,-0.3 0.404 94.5 97.8 -99.8 1.3 33.3 -10.9 22.6 48 109 A L < - 0 0 21 -3,-1.8 -3,-0.3 1,-0.2 3,-0.1 -0.821 49.4-169.5 -96.9 122.9 30.8 -9.8 20.0 49 110 A H S S- 0 0 128 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.812 79.7 -11.3 -71.6 -32.3 28.3 -12.3 18.6 50 111 A R - 0 0 88 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.942 67.6-153.1-157.4 170.6 27.3 -9.8 15.9 51 112 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.992 32.5 -84.1-154.6 160.8 27.8 -6.1 15.0 52 113 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 -31,-0.1 -0.483 35.4-160.0 -66.5 122.6 26.4 -3.2 13.1 53 114 A Q > - 0 0 64 -2,-0.3 3,-1.5 1,-0.2 4,-0.2 -0.864 7.9-174.8-109.6 98.1 27.2 -3.3 9.4 54 115 A R G > S+ 0 0 56 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.799 78.7 64.3 -66.1 -30.9 26.8 0.2 8.1 55 116 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.687 99.5 55.8 -67.5 -17.3 27.5 -0.7 4.5 56 117 A L G < S+ 0 0 98 -3,-1.5 2,-0.6 1,-0.1 -1,-0.3 0.473 92.7 83.3 -91.5 -4.3 24.3 -2.9 4.5 57 118 A S X - 0 0 10 -3,-1.6 3,-0.8 -4,-0.2 -36,-0.1 -0.896 55.5-168.6-107.8 118.3 22.1 0.0 5.6 58 119 A S T 3 S+ 0 0 108 -36,-2.0 -1,-0.1 -2,-0.6 -4,-0.0 0.674 89.2 55.5 -74.4 -16.4 20.8 2.3 2.9 59 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.484 77.9 116.6 -98.9 -4.3 19.6 4.8 5.5 60 121 A Y < - 0 0 56 -3,-0.8 2,-0.5 -6,-0.3 23,-0.2 -0.452 46.0-165.4 -63.8 130.4 22.9 5.2 7.3 61 122 A R E -H 82 0A 149 21,-2.7 21,-2.3 -2,-0.2 2,-0.3 -0.987 15.0-134.9-119.8 125.9 24.3 8.8 7.1 62 123 A D E -H 81 0A 65 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.608 10.9-165.4 -79.4 132.2 27.9 9.5 8.0 63 124 A L E - 0 0 60 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.460 30.6-134.1 -96.5 -3.6 28.5 12.5 10.2 64 125 A R E + 0 0 214 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.918 65.8 112.4 55.2 51.9 32.2 12.5 9.5 65 126 A K E - 0 0 121 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.950 58.8-133.9-157.4 129.8 33.2 12.9 13.1 66 127 A G E -H 79 0A 41 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.376 19.6-164.6 -81.8 165.0 35.0 10.7 15.6 67 128 A V E -H 78 0A 11 11,-2.0 11,-2.5 -2,-0.1 2,-0.4 -0.994 8.2-167.9-151.8 145.3 33.9 10.1 19.2 68 129 A Y E -H 77 0A 98 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 2.2-171.8-137.4 130.3 35.5 8.6 22.3 69 130 A V E -H 76 0A 8 7,-2.5 7,-1.9 -2,-0.4 2,-0.6 -0.958 3.5-168.1-127.6 115.3 33.7 7.6 25.6 70 131 A P E -H 75 0A 44 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.899 13.9-172.5 -95.7 114.4 35.7 6.6 28.8 71 132 A Y - 0 0 50 3,-2.5 3,-0.2 -2,-0.6 -36,-0.0 -0.340 44.1 -98.2 -89.7 179.8 33.4 5.0 31.4 72 133 A T S S+ 0 0 105 1,-0.3 2,-0.5 -2,-0.1 -1,-0.1 0.928 123.2 30.6 -59.7 -45.0 34.3 4.1 35.0 73 134 A Q S S- 0 0 137 1,-0.0 -1,-0.3 35,-0.0 -2,-0.1 -0.973 127.0 -12.2-115.4 118.3 34.7 0.6 33.5 74 135 A G - 0 0 15 -2,-0.5 -3,-2.5 -3,-0.2 2,-0.3 0.104 58.8-138.8 85.9 162.7 35.8 0.4 29.9 75 136 A K E -HI 70 106A 83 31,-1.6 31,-2.8 -5,-0.2 2,-0.3 -0.984 12.6-171.0-156.2 155.5 36.1 2.8 27.0 76 137 A W E -HI 69 105A 3 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.3 -0.982 9.1-154.1-145.9 159.7 35.5 2.9 23.3 77 138 A E E +HI 68 104A 88 27,-2.8 26,-2.2 -2,-0.3 27,-1.8 -0.960 28.4 139.0-129.6 153.7 36.1 5.0 20.2 78 139 A G E -HI 67 102A 9 -11,-2.5 -11,-2.0 -2,-0.3 2,-0.4 -0.918 45.6 -76.8-168.5-166.6 34.1 5.2 17.0 79 140 A E E -HI 66 101A 43 22,-1.9 22,-2.9 -2,-0.3 -13,-0.2 -0.939 38.6-129.1-119.0 134.0 32.5 7.1 14.2 80 141 A L E + I 0 100A 6 -15,-2.9 -17,-2.2 -2,-0.4 -16,-0.5 -0.558 41.8 134.8 -83.6 145.4 29.3 9.1 14.4 81 142 A G E -HI 62 99A 1 18,-1.5 18,-3.1 -19,-0.3 2,-0.3 -0.931 42.6-112.9-162.9-177.3 26.4 8.8 12.0 82 143 A T E +HI 61 98A 21 -21,-2.3 -21,-2.7 -2,-0.3 2,-0.3 -0.942 34.7 155.5-126.5 155.2 22.6 8.6 12.0 83 144 A D E - I 0 97A 0 14,-1.8 14,-2.6 -2,-0.3 2,-0.3 -0.966 45.9 -75.7-162.6 173.5 20.3 5.8 11.1 84 145 A L E - I 0 96A 49 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.609 45.4-173.0 -83.5 139.1 16.8 4.4 11.7 85 146 A V E +DI 20 95A 1 10,-2.4 10,-2.3 -2,-0.3 2,-0.3 -0.986 7.1 179.0-134.4 138.3 16.2 2.6 15.0 86 147 A S E -DI 19 94A 27 -67,-1.8 -67,-2.1 -2,-0.4 8,-0.1 -0.909 23.5-140.0-132.7 167.0 13.2 0.6 16.3 87 148 A I > - 0 0 8 4,-0.5 3,-2.5 6,-0.5 -69,-0.2 -0.872 11.5-161.3-128.4 97.3 12.5 -1.3 19.5 88 149 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.814 93.0 30.9 -53.2 -37.3 10.6 -4.5 18.7 89 150 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.060 117.6 64.3-111.4 23.3 9.2 -4.9 22.2 90 151 A G S < S- 0 0 2 -3,-2.5 71,-0.1 1,-0.3 -87,-0.0 -0.245 108.0 -26.2-113.2-150.5 9.0 -1.3 23.1 91 152 A P - 0 0 18 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.370 66.3-118.4 -58.9 142.8 6.9 1.6 21.6 92 153 A Q S S+ 0 0 128 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.439 75.5 110.2 -88.0 65.1 6.0 0.8 18.0 93 154 A V - 0 0 44 -2,-1.8 -6,-0.5 -6,-0.1 2,-0.4 -0.971 56.4-142.9-133.8 150.3 7.7 3.8 16.5 94 155 A T E - 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