==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-APR-09 2WF3 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.CHARRIER,B.CLARKE,E.DEMONT,C.DINGWALL,R.DUNSDON,J.HAWKINS, . 374 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16407.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 30.2 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 . 41 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 3 3 4 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 62 A E 0 0 165 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.3 4.0 -7.0 25.5 2 63 A M > + 0 0 36 161,-0.0 3,-1.4 2,-0.0 162,-0.5 0.749 360.0 101.1 -94.4 -26.7 6.7 -4.8 27.2 3 64 A V T 3 S+ 0 0 67 1,-0.3 160,-0.1 160,-0.1 162,-0.0 -0.329 90.5 14.0 -59.8 142.2 6.9 -6.7 30.5 4 65 A D T 3 S+ 0 0 75 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.760 81.2 135.8 56.6 31.9 9.9 -9.0 30.7 5 66 A N < + 0 0 16 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.445 52.3 80.2 -85.0 6.6 11.6 -7.3 27.8 6 67 A L E +AB 16 162A 0 156,-2.8 156,-1.5 10,-0.1 2,-0.3 -0.890 52.3 173.2-114.1 141.1 15.0 -7.3 29.7 7 68 A R E +AB 15 161A 107 8,-2.0 8,-2.7 -2,-0.4 2,-0.3 -0.803 9.2 145.3-128.2 176.3 17.5 -10.0 30.2 8 69 A G E -AB 14 160A 3 152,-1.4 152,-2.0 -2,-0.3 2,-0.4 -0.982 41.7-107.1 176.9 174.3 20.9 -10.2 31.6 9 70 A K E > - B 0 159A 73 4,-0.8 3,-2.0 -2,-0.3 150,-0.2 -0.978 55.1 -88.2-116.7 142.5 23.6 -12.1 33.5 10 71 A S T 3 S+ 0 0 35 148,-2.5 290,-0.1 -2,-0.4 146,-0.0 -0.175 111.1 8.2 -45.8 137.9 24.5 -11.0 37.1 11 72 A G T 3 S+ 0 0 28 1,-0.1 -1,-0.2 211,-0.1 211,-0.1 0.398 115.0 83.6 66.3 3.7 27.1 -8.3 37.3 12 73 A Q S < S- 0 0 47 -3,-2.0 -2,-0.2 1,-0.3 98,-0.1 0.232 94.8-106.0-122.1 12.2 27.1 -7.8 33.5 13 74 A G - 0 0 17 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 0.055 29.6 -83.3 88.8 166.2 24.1 -5.5 33.0 14 75 A Y E -A 8 0A 17 17,-0.4 17,-3.0 205,-0.3 2,-0.3 -0.914 42.8-164.9-113.9 138.3 20.6 -5.7 31.7 15 76 A Y E -AC 7 30A 27 -8,-2.7 -8,-2.0 -2,-0.4 2,-0.3 -0.889 12.9-157.5-130.0 149.5 19.8 -5.5 28.0 16 77 A V E -AC 6 29A 1 13,-2.6 13,-2.9 -2,-0.3 2,-0.4 -0.886 32.3-106.9-115.9 151.8 16.8 -5.0 25.6 17 78 A E E + C 0 28A 63 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.665 44.8 168.9 -83.0 135.9 16.6 -6.1 22.1 18 79 A M E - C 0 27A 0 9,-3.5 9,-2.7 -2,-0.4 2,-0.4 -0.927 25.0-139.6-134.1 164.9 16.8 -3.5 19.4 19 80 A T E -DC 86 26A 15 67,-2.5 67,-2.1 -2,-0.3 2,-0.4 -0.981 14.6-168.2-124.5 147.4 17.2 -3.2 15.7 20 81 A V E > +DC 85 25A 2 5,-2.3 5,-2.1 -2,-0.4 65,-0.2 -0.996 45.3 6.6-128.1 138.7 19.3 -0.8 13.8 21 82 A G T 5S- 0 0 5 63,-3.2 4,-0.1 -2,-0.4 36,-0.1 -0.077 86.9 -49.9 94.2 168.7 19.4 0.0 10.1 22 83 A S T 5S+ 0 0 33 1,-0.2 36,-2.6 2,-0.1 37,-0.4 -0.968 131.1 32.2-125.6 117.7 17.4 -0.8 6.9 23 84 A P T 5S- 0 0 92 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.563 120.5-103.4 -74.7 164.4 17.0 -3.7 6.6 24 85 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.288 29.4-159.5 -66.4 127.5 16.9 -4.2 10.4 25 86 A Q E < -C 20 0A 28 -5,-2.1 -5,-2.3 -2,-0.1 2,-0.4 -0.925 19.3-132.7-103.4 124.3 19.9 -5.7 12.2 26 87 A T E +C 19 0A 51 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.613 33.2 165.8 -83.3 127.9 19.1 -7.2 15.6 27 88 A L E -C 18 0A 3 -9,-2.7 -9,-3.5 -2,-0.4 2,-0.5 -0.990 35.1-127.7-136.9 150.0 21.3 -6.3 18.5 28 89 A N E -C 17 0A 25 -2,-0.3 88,-2.6 -11,-0.2 89,-0.9 -0.852 31.1-164.6 -93.2 128.0 21.0 -6.7 22.3 29 90 A I E -Ce 16 117A 1 -13,-2.9 -13,-2.6 -2,-0.5 89,-0.3 -0.976 17.9-124.7-127.7 123.8 21.7 -3.3 24.0 30 91 A L E -Ce 15 118A 12 87,-2.7 89,-2.9 -2,-0.5 2,-0.6 -0.489 26.9-124.0 -67.8 133.8 22.5 -2.7 27.7 31 92 A V E - e 0 119A 1 -17,-3.0 2,-0.4 -2,-0.2 -17,-0.4 -0.733 33.4-178.0 -84.3 116.1 20.2 -0.2 29.4 32 93 A D E > + e 0 120A 9 87,-2.5 89,-2.6 -2,-0.6 3,-1.0 -0.837 25.8 170.8-129.2 100.6 22.2 2.6 30.9 33 94 A T T 3 S+ 0 0 0 -2,-0.4 156,-0.5 1,-0.2 184,-0.2 0.496 80.5 70.8 -69.8 -5.2 20.7 5.5 32.9 34 95 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.253 102.8 31.8-101.4 2.9 24.2 6.5 33.8 35 96 A S < - 0 0 10 -3,-1.0 87,-3.0 84,-0.1 92,-0.1 -0.913 60.9-140.5-152.8-178.3 25.2 7.8 30.3 36 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.230 63.3 99.0-140.9 13.7 23.9 9.4 27.2 37 98 A N - 0 0 5 98,-0.1 83,-0.9 89,-0.1 2,-0.6 -0.889 55.4-148.4-109.1 131.2 25.5 7.9 24.2 38 99 A F E +F 119 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.916 35.5 161.6 -89.2 125.0 23.8 5.2 22.1 39 100 A A E -Fg 118 100A 0 79,-2.2 79,-2.9 -2,-0.6 2,-0.3 -0.999 18.9-171.4-150.5 143.9 26.7 3.0 20.7 40 101 A V E -Fg 117 101A 0 60,-2.3 62,-2.5 -2,-0.3 77,-0.3 -0.980 37.5 -93.5-141.1 145.1 27.0 -0.4 19.2 41 102 A G E + g 0 102A 1 75,-3.5 11,-2.9 -2,-0.3 62,-0.1 -0.340 41.6 172.4 -52.9 131.8 29.8 -2.7 18.3 42 103 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.088 58.2 46.2-134.6 15.9 30.5 -2.1 14.6 43 104 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.960 98.5 -76.3-154.2 154.4 33.7 -4.2 14.0 44 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.146 50.2 173.9 -55.9 141.9 34.7 -7.8 15.0 45 106 A H > - 0 0 54 3,-0.4 3,-1.8 1,-0.1 59,-0.0 -0.983 41.0-118.1-149.7 146.7 35.7 -8.3 18.6 46 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.824 114.8 43.3 -60.8 -28.0 36.5 -11.4 20.4 47 108 A F T 3 S+ 0 0 76 64,-0.1 2,-0.6 -3,-0.0 65,-0.4 0.496 95.1 97.4 -96.4 0.9 33.7 -11.1 22.9 48 109 A L < - 0 0 20 -3,-1.8 -3,-0.4 1,-0.1 3,-0.1 -0.781 48.4-171.4 -99.9 119.0 31.1 -10.0 20.2 49 110 A H S S- 0 0 136 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.771 78.6 -3.3 -72.2 -27.2 28.7 -12.5 18.7 50 111 A R - 0 0 88 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.960 66.7-162.2-160.4 165.1 27.4 -10.0 16.2 51 112 A Y - 0 0 78 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.986 33.9 -84.8-157.1 159.9 27.9 -6.3 15.2 52 113 A Y - 0 0 2 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.533 34.7-158.3 -71.6 126.7 26.4 -3.5 13.3 53 114 A Q > - 0 0 88 -2,-0.3 3,-1.5 1,-0.1 4,-0.2 -0.878 7.0-172.4-111.6 100.6 27.4 -3.6 9.6 54 115 A R G > S+ 0 0 62 -2,-0.7 3,-1.6 1,-0.3 6,-0.2 0.799 78.9 65.1 -67.3 -29.6 26.9 -0.1 8.3 55 116 A Q G 3 S+ 0 0 202 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.739 99.0 56.0 -70.8 -15.4 27.6 -1.0 4.6 56 117 A L G < S+ 0 0 106 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.436 91.3 86.3 -93.9 0.8 24.4 -3.2 4.7 57 118 A S X - 0 0 11 -3,-1.6 3,-0.7 -4,-0.2 -36,-0.1 -0.891 53.0-170.1-109.2 120.0 22.1 -0.3 5.8 58 119 A S T 3 S+ 0 0 106 -36,-2.6 -1,-0.1 -2,-0.6 -4,-0.0 0.724 89.5 54.7 -76.7 -16.4 20.6 2.0 3.2 59 120 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 25,-0.1 23,-0.1 0.572 81.5 115.9 -96.4 -6.2 19.4 4.4 5.8 60 121 A Y < - 0 0 50 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.298 43.2-170.7 -63.1 142.6 22.8 4.9 7.4 61 122 A R E -H 82 0A 154 21,-2.3 21,-2.0 -2,-0.0 2,-0.3 -0.991 16.8-137.3-136.9 126.0 24.4 8.4 7.3 62 123 A D E -H 81 0A 65 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.662 5.9-162.1 -79.6 136.0 28.0 9.1 8.4 63 124 A L E - 0 0 62 17,-2.9 18,-0.2 -2,-0.3 -1,-0.1 0.471 34.2-129.0 -94.3 -6.5 28.3 12.3 10.4 64 125 A R E + 0 0 214 16,-0.7 2,-0.3 1,-0.2 17,-0.1 0.924 69.4 108.5 61.3 51.6 32.1 12.3 9.7 65 126 A K E - 0 0 110 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.957 58.5-136.5-162.1 132.9 33.2 12.7 13.2 66 127 A G E -H 79 0A 40 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.430 16.7-159.9 -87.7 163.2 34.9 10.4 15.7 67 128 A V E -H 78 0A 13 11,-2.5 11,-2.5 -2,-0.1 2,-0.4 -0.994 8.9-161.9-148.0 145.4 34.0 10.0 19.4 68 129 A Y E -H 77 0A 108 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.991 9.7-176.1-124.8 126.6 35.7 8.7 22.5 69 130 A V E -H 76 0A 8 7,-2.8 7,-1.7 -2,-0.4 2,-0.5 -0.934 2.5-173.3-130.7 112.8 33.8 7.6 25.6 70 131 A P E -H 75 0A 45 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.893 8.7-173.4-100.8 132.5 35.5 6.5 28.8 71 132 A Y - 0 0 53 3,-3.3 3,-0.2 -2,-0.5 -36,-0.0 -0.493 46.0 -92.0-104.9-175.6 33.4 5.1 31.6 72 133 A T S S+ 0 0 102 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.929 124.9 28.0 -60.5 -45.9 34.3 4.1 35.2 73 134 A Q S S- 0 0 140 1,-0.1 -1,-0.3 35,-0.0 34,-0.1 -0.980 126.3 -9.1-117.0 117.5 34.8 0.7 33.7 74 135 A G - 0 0 16 -2,-0.5 -3,-3.3 -3,-0.2 2,-0.3 0.084 56.8-141.1 88.8 162.8 35.8 0.5 30.1 75 136 A K E -HI 70 106A 86 31,-1.4 31,-2.6 -5,-0.2 2,-0.3 -0.987 12.3-174.9-156.9 158.2 36.2 2.8 27.1 76 137 A W E -HI 69 105A 5 -7,-1.7 -7,-2.8 -2,-0.3 2,-0.3 -0.991 9.0-151.9-150.5 162.0 35.6 2.8 23.4 77 138 A E E +HI 68 104A 82 27,-3.1 26,-2.3 -2,-0.3 27,-1.8 -0.955 28.8 122.2-130.7 160.5 36.0 4.8 20.3 78 139 A G E -HI 67 102A 7 -11,-2.5 -11,-2.5 -2,-0.3 2,-0.4 -0.964 48.1 -56.7-180.0-157.1 34.2 5.1 17.1 79 140 A E E -HI 66 101A 45 22,-1.8 22,-2.6 -2,-0.3 -13,-0.2 -0.905 37.3-129.7-121.3 129.1 32.4 7.0 14.4 80 141 A L E + I 0 100A 7 -15,-3.0 -17,-2.9 -2,-0.4 -16,-0.7 -0.474 42.0 135.6 -74.5 142.8 29.2 9.0 14.6 81 142 A G E -HI 62 99A 0 18,-1.5 18,-2.7 -19,-0.3 2,-0.3 -0.917 40.6-118.9-164.2-174.4 26.3 8.5 12.2 82 143 A T E +HI 61 98A 19 -21,-2.0 -21,-2.3 -2,-0.3 2,-0.3 -0.945 32.4 153.6-139.3 160.8 22.6 8.2 12.2 83 144 A D E - I 0 97A 0 14,-1.7 14,-2.7 -2,-0.3 2,-0.3 -0.956 47.0 -71.4-173.3 169.5 20.2 5.5 11.3 84 145 A L E - I 0 96A 46 -2,-0.3 -63,-3.2 12,-0.2 2,-0.4 -0.594 47.1-171.8 -81.8 138.8 16.8 4.1 11.9 85 146 A V E +DI 20 95A 2 10,-2.5 10,-2.6 -2,-0.3 2,-0.3 -0.984 8.2 177.9-136.1 140.0 16.2 2.3 15.2 86 147 A S E -D 19 0A 25 -67,-2.1 -67,-2.5 -2,-0.4 8,-0.1 -0.917 23.5-141.5-136.1 164.0 13.3 0.2 16.6 87 148 A I > - 0 0 5 4,-0.5 3,-2.3 6,-0.5 -69,-0.2 -0.900 12.5-159.3-127.8 99.1 12.7 -1.7 19.8 88 149 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.813 92.4 34.7 -54.2 -35.7 10.8 -4.9 19.0 89 150 A H T 3 S+ 0 0 102 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.062 116.1 66.6-110.4 34.0 9.3 -5.5 22.5 90 151 A G S < S- 0 0 1 -3,-2.3 75,-0.1 1,-0.4 -72,-0.0 -0.353 106.8 -32.7-124.6-156.9 8.9 -1.8 23.2 91 152 A P - 0 0 14 0, 0.0 2,-1.6 0, 0.0 -4,-0.5 -0.379 67.3-110.8 -62.7 152.9 6.7 0.8 21.7 92 153 A Q S S+ 0 0 139 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.583 74.3 117.7 -91.3 78.9 6.0 0.2 18.0 93 154 A V - 0 0 34 -2,-1.6 -6,-0.5 -6,-0.2 2,-0.4 -0.854 51.8-147.7-137.1 162.0 8.0 3.1 16.5 94 155 A T - 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