==== 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 2WF2 . 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) . 16127.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 68.4 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 . 116 31.0 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 . 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 . 45 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 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 . 2 4 3 3 2 5 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 0 171 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -83.1 4.5 -7.2 25.5 2 63 A M > + 0 0 38 161,-0.0 3,-1.3 2,-0.0 162,-0.5 0.716 360.0 103.2-101.5 -27.7 7.1 -5.1 27.3 3 64 A V T 3 S+ 0 0 69 1,-0.3 160,-0.1 160,-0.1 162,-0.0 -0.313 92.4 12.3 -54.2 134.3 7.1 -7.0 30.7 4 65 A D T 3 S+ 0 0 116 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.797 82.6 136.0 70.9 30.2 10.1 -9.2 31.0 5 66 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.304 50.4 82.4 -93.6 9.0 11.9 -7.7 28.0 6 67 A L E +AB 16 162A 1 156,-2.3 156,-1.2 10,-0.1 2,-0.3 -0.898 51.1 173.2-111.8 144.7 15.2 -7.5 29.9 7 68 A R E +AB 15 161A 141 8,-2.1 8,-3.0 -2,-0.4 2,-0.3 -0.849 10.3 142.6-131.6 174.2 17.8 -10.3 30.4 8 69 A G E -AB 14 160A 3 152,-1.3 152,-3.1 -2,-0.3 2,-0.4 -0.968 42.8-104.8 175.1 177.3 21.3 -10.4 31.9 9 70 A K E > - B 0 159A 68 4,-0.8 3,-2.2 -2,-0.3 150,-0.2 -0.979 55.5 -86.6-122.1 142.7 23.9 -12.1 33.9 10 71 A S T 3 S+ 0 0 24 148,-2.1 290,-0.1 -2,-0.4 212,-0.0 -0.109 112.1 7.2 -47.4 135.8 24.7 -11.0 37.4 11 72 A G T 3 S+ 0 0 26 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.542 114.0 86.6 72.3 5.6 27.3 -8.2 37.6 12 73 A Q S < S- 0 0 49 -3,-2.2 -2,-0.2 1,-0.3 98,-0.1 0.247 94.9-102.6-123.4 10.7 27.3 -7.9 33.8 13 74 A G - 0 0 12 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 0.008 30.9 -88.7 91.6 161.0 24.4 -5.5 33.2 14 75 A Y E -A 8 0A 9 17,-0.4 17,-2.8 205,-0.3 2,-0.3 -0.924 43.5-162.9-109.3 139.3 20.8 -5.8 32.0 15 76 A Y E -AC 7 30A 6 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.899 12.2-155.3-127.6 154.8 20.1 -5.7 28.2 16 77 A V E -AC 6 29A 0 13,-2.6 13,-3.1 -2,-0.3 2,-0.4 -0.881 30.6-106.6-119.8 152.1 17.1 -5.3 25.9 17 78 A E E + C 0 28A 68 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.638 46.1 166.3 -80.3 134.2 16.7 -6.5 22.3 18 79 A M E - C 0 27A 1 9,-3.0 9,-2.8 -2,-0.4 2,-0.4 -0.912 26.1-139.5-136.3 166.5 17.0 -3.8 19.7 19 80 A T E -DC 86 26A 15 67,-2.2 67,-2.0 -2,-0.3 2,-0.4 -0.992 14.6-171.3-126.7 143.7 17.4 -3.6 15.9 20 81 A V E > +DC 85 25A 2 5,-2.1 5,-1.9 -2,-0.4 65,-0.2 -0.993 47.0 6.5-130.8 140.6 19.5 -1.1 13.9 21 82 A G T 5S- 0 0 4 63,-2.3 36,-0.1 -2,-0.4 62,-0.1 -0.187 89.7 -44.7 90.1 178.7 19.7 -0.5 10.2 22 83 A S T 5S+ 0 0 30 2,-0.1 36,-2.0 1,-0.1 37,-0.3 -0.967 129.5 29.1-139.4 120.1 17.7 -1.7 7.2 23 84 A P T 5S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.599 120.5 -99.7 -64.0 161.7 17.1 -4.5 6.9 24 85 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.286 31.4-157.0 -60.4 126.4 17.0 -4.8 10.8 25 86 A Q E < -C 20 0A 30 -5,-1.9 -5,-2.1 -2,-0.1 2,-0.3 -0.928 20.0-132.9 -99.9 125.2 20.1 -6.2 12.4 26 87 A T E +C 19 0A 49 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.607 33.2 165.5 -84.1 135.0 19.3 -7.6 15.8 27 88 A L E -C 18 0A 3 -9,-2.8 -9,-3.0 -2,-0.3 2,-0.5 -0.995 35.8-125.5-145.4 147.0 21.5 -6.7 18.8 28 89 A N E -C 17 0A 17 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.842 31.3-162.0 -93.8 130.0 21.3 -6.9 22.5 29 90 A I E -Ce 16 117A 1 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.3 -0.953 17.4-124.6-124.0 123.5 21.9 -3.5 24.1 30 91 A L E -Ce 15 118A 11 87,-3.1 89,-3.5 -2,-0.5 2,-0.6 -0.480 25.6-129.7 -66.3 130.7 22.8 -2.9 27.8 31 92 A V E + e 0 119A 2 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.4 -0.735 32.4 179.8 -85.5 116.7 20.4 -0.5 29.4 32 93 A D E > + e 0 120A 7 87,-2.4 89,-2.7 -2,-0.6 3,-0.9 -0.889 25.9 176.6-130.8 104.4 22.4 2.3 31.1 33 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.492 80.7 70.4 -80.6 -0.3 20.8 5.2 33.0 34 95 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.225 101.8 33.8-103.4 11.8 24.4 6.4 33.9 35 96 A S < - 0 0 11 -3,-0.9 87,-2.8 84,-0.1 92,-0.1 -0.919 62.7-141.5-151.3-179.5 25.5 7.6 30.5 36 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.324 62.6 99.3-135.7 7.5 24.0 9.2 27.4 37 98 A N - 0 0 5 89,-0.1 83,-1.4 98,-0.1 2,-0.6 -0.830 57.0-145.8 -99.4 137.8 25.5 7.6 24.3 38 99 A F E +F 119 0A 9 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.905 35.9 166.4 -93.4 117.9 24.0 4.9 22.2 39 100 A A E -Fg 118 100A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.992 17.2-172.5-140.5 142.2 26.9 2.8 21.0 40 101 A V E -Fg 117 101A 0 60,-2.6 62,-2.9 -2,-0.4 77,-0.3 -0.991 36.6 -99.5-136.9 142.2 27.2 -0.6 19.4 41 102 A G E + g 0 102A 1 75,-3.1 11,-3.1 -2,-0.4 62,-0.1 -0.403 40.3 173.7 -52.9 129.6 30.1 -3.0 18.4 42 103 A A + 0 0 8 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.101 58.2 44.9-132.3 17.8 30.6 -2.4 14.7 43 104 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.978 98.3 -73.9-156.0 156.6 33.8 -4.5 14.2 44 105 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.145 50.6 171.1 -53.4 143.2 35.0 -8.0 15.2 45 106 A H > - 0 0 55 3,-0.3 3,-2.1 -4,-0.1 59,-0.0 -0.970 43.9-114.4-152.4 145.6 36.0 -8.4 18.8 46 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.792 116.4 42.9 -53.1 -30.5 36.9 -11.6 20.7 47 108 A F T 3 S+ 0 0 72 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.395 93.8 96.6 -99.6 2.5 33.9 -11.2 23.0 48 109 A L < - 0 0 21 -3,-2.1 -3,-0.3 1,-0.2 3,-0.1 -0.832 46.6-172.4 -98.1 127.1 31.3 -10.2 20.4 49 110 A H S S- 0 0 131 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.809 80.2 -1.5 -77.2 -35.2 29.0 -12.9 18.9 50 111 A R - 0 0 87 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.944 68.9-163.9-150.1 164.5 27.7 -10.4 16.3 51 112 A Y - 0 0 75 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.988 34.5 -82.4-155.1 161.1 28.1 -6.7 15.4 52 113 A Y - 0 0 2 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.498 35.7-159.8 -69.3 122.4 26.6 -3.8 13.5 53 114 A Q > - 0 0 63 -2,-0.3 3,-1.6 1,-0.2 4,-0.3 -0.856 6.2-171.7-108.8 97.2 27.6 -3.9 9.8 54 115 A R G > S+ 0 0 61 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.803 80.8 63.9 -60.9 -30.9 27.1 -0.4 8.4 55 116 A Q G 3 S+ 0 0 137 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.744 99.4 54.3 -67.3 -23.0 27.7 -1.5 4.8 56 117 A L G < S+ 0 0 92 -3,-1.6 2,-0.6 1,-0.0 -1,-0.3 0.430 91.8 85.4 -92.5 -0.3 24.6 -3.7 5.0 57 118 A S X - 0 0 8 -3,-1.4 3,-0.8 -4,-0.3 -36,-0.1 -0.907 55.9-167.3-107.5 117.5 22.3 -0.9 6.0 58 119 A S T 3 S+ 0 0 109 -36,-2.0 -1,-0.1 -2,-0.6 -4,-0.0 0.691 89.6 52.9 -71.7 -19.1 20.8 1.3 3.3 59 120 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.477 80.3 116.8 -99.4 -3.0 19.6 3.8 5.8 60 121 A Y < - 0 0 55 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.370 43.7-167.7 -62.6 140.2 23.0 4.4 7.6 61 122 A R E -H 82 0A 153 21,-2.4 21,-2.3 -2,-0.1 2,-0.2 -0.975 15.8-136.2-132.8 122.3 24.5 7.9 7.4 62 123 A D E -H 81 0A 64 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.555 6.3-160.2 -74.0 135.5 28.1 8.6 8.4 63 124 A L E - 0 0 59 17,-2.5 18,-0.2 -2,-0.2 -1,-0.1 0.415 30.5-130.8 -95.5 0.3 28.4 11.8 10.5 64 125 A R E + 0 0 220 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.894 69.6 113.2 53.1 46.3 32.1 12.0 9.7 65 126 A K E - 0 0 107 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.974 57.7-139.7-149.1 129.4 33.0 12.6 13.4 66 127 A G E -H 79 0A 36 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.438 17.4-162.7 -83.7 164.7 34.9 10.3 15.8 67 128 A V E -H 78 0A 11 11,-2.0 11,-2.5 -2,-0.1 2,-0.4 -0.994 9.2-165.1-150.1 142.1 33.9 9.8 19.4 68 129 A Y E -H 77 0A 104 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 5.8-172.9-129.1 131.1 35.6 8.4 22.6 69 130 A V E -H 76 0A 8 7,-2.6 7,-1.9 -2,-0.4 2,-0.6 -0.936 3.5-171.7-129.7 112.4 33.9 7.4 25.8 70 131 A P E -H 75 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.891 11.1-173.4 -94.6 121.7 35.7 6.4 29.0 71 132 A Y - 0 0 55 3,-2.6 3,-0.2 -2,-0.6 -36,-0.0 -0.350 46.6 -92.4 -95.6-173.9 33.5 5.0 31.7 72 133 A T S S+ 0 0 100 1,-0.3 2,-0.5 -2,-0.1 -1,-0.1 0.942 123.9 28.4 -62.7 -47.2 34.5 4.2 35.3 73 134 A Q S S- 0 0 141 35,-0.0 -1,-0.3 -3,-0.0 -2,-0.1 -0.974 125.4 -8.1-112.8 125.9 35.1 0.7 33.9 74 135 A G - 0 0 15 -2,-0.5 -3,-2.6 -3,-0.2 2,-0.3 0.161 59.1-141.3 83.8 161.9 36.1 0.3 30.3 75 136 A K E -HI 70 106A 76 31,-1.5 31,-2.9 -5,-0.2 2,-0.3 -0.983 11.0-169.6-157.2 155.2 36.3 2.6 27.3 76 137 A W E -HI 69 105A 0 -7,-1.9 -7,-2.6 -2,-0.3 2,-0.3 -0.975 9.0-152.8-143.7 162.1 35.6 2.6 23.6 77 138 A E E +HI 68 104A 89 27,-2.8 26,-2.3 -2,-0.3 27,-1.8 -0.974 28.1 144.0-132.1 150.8 36.1 4.7 20.5 78 139 A G E -HI 67 102A 9 -11,-2.5 -11,-2.0 -2,-0.3 2,-0.4 -0.897 45.1 -82.7-163.0-171.6 34.1 4.8 17.3 79 140 A E E -HI 66 101A 43 22,-2.0 22,-3.2 -2,-0.3 -13,-0.2 -0.945 39.3-129.1-114.1 134.2 32.6 6.7 14.4 80 141 A L E + I 0 100A 5 -15,-3.0 -17,-2.5 -2,-0.4 -15,-0.5 -0.552 42.9 135.6 -80.6 144.8 29.3 8.6 14.8 81 142 A G E -HI 62 99A 1 18,-1.7 18,-2.9 -19,-0.3 2,-0.3 -0.928 41.9-112.7-162.0-173.3 26.4 8.2 12.4 82 143 A T E +HI 61 98A 20 -21,-2.3 -21,-2.4 -2,-0.3 2,-0.3 -0.961 33.4 154.2-131.6 155.2 22.7 7.8 12.3 83 144 A D E - I 0 97A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.950 48.2 -75.0-162.1 175.8 20.4 4.9 11.3 84 145 A L E - I 0 96A 48 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.667 47.6-170.3 -86.7 138.3 16.9 3.6 12.0 85 146 A V E +DI 20 95A 2 10,-3.2 10,-2.5 -2,-0.3 2,-0.3 -0.964 8.1 177.8-131.8 141.8 16.4 1.9 15.4 86 147 A S E -DI 19 94A 25 -67,-2.0 -67,-2.2 -2,-0.4 8,-0.1 -0.949 25.2-139.7-138.6 163.2 13.6 -0.1 16.9 87 148 A I > - 0 0 9 6,-0.5 3,-2.0 4,-0.5 -69,-0.2 -0.911 12.8-161.4-123.8 101.9 12.8 -2.0 20.1 88 149 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.822 92.3 37.5 -54.3 -38.4 10.9 -5.3 19.2 89 150 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.192 116.2 59.2-109.4 39.4 9.6 -5.7 22.7 90 151 A G S < S- 0 0 0 -3,-2.0 75,-0.1 1,-0.3 -87,-0.0 -0.505 108.6 -23.8-132.7-150.9 8.9 -2.1 23.4 91 152 A P - 0 0 26 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.380 67.2-118.6 -59.6 142.1 6.7 0.6 21.7 92 153 A Q S S+ 0 0 140 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.483 73.5 114.8 -87.4 70.0 6.1 -0.4 18.1 93 154 A V - 0 0 47 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.865 55.9-139.4-129.5 163.3 7.8 2.6 16.6 94 155 A T E - 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