==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-MAY-11 3S7L . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.CHOPRA,A.OLLAND,K.SVENSON . 369 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 70.5 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 . 115 31.2 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 . 2 0.5 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-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 . 50 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.6 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 4 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 . 1 6 3 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 . 0 1 0 1 1 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 87 0, 0.0 3,-1.2 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 17.3 14.2 -6.7 -12.9 2 61 A F H >> + 0 0 64 1,-0.3 3,-1.7 2,-0.2 4,-0.8 0.855 360.0 64.9 -59.4 -37.2 14.4 -3.8 -10.4 3 62 A V H >4 S+ 0 0 120 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.891 99.3 53.7 -48.9 -40.6 11.1 -2.3 -11.7 4 63 A E H <4 S+ 0 0 144 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.658 104.1 56.5 -75.8 -11.4 9.4 -5.4 -10.4 5 64 A M H X< S+ 0 0 3 -3,-1.7 3,-1.6 -4,-0.6 166,-0.6 0.628 79.6 113.0 -90.0 -12.2 10.9 -4.9 -6.9 6 65 A V T << S+ 0 0 60 -3,-1.1 164,-0.1 -4,-0.8 -3,-0.0 -0.345 87.3 6.4 -68.4 136.5 9.6 -1.4 -6.5 7 66 A D T 3 S+ 0 0 82 149,-0.1 -1,-0.3 1,-0.1 163,-0.2 0.743 83.1 138.1 66.4 23.6 7.0 -1.0 -3.7 8 67 A N < + 0 0 16 -3,-1.6 12,-0.5 84,-0.1 2,-0.4 0.386 52.4 79.6 -81.7 7.5 7.5 -4.6 -2.6 9 68 A L E +AB 19 169A 0 160,-2.3 160,-1.2 10,-0.1 2,-0.3 -0.901 52.8 169.1-111.7 151.9 7.4 -3.6 1.1 10 69 A R E +AB 18 168A 100 8,-2.3 8,-3.3 -2,-0.4 2,-0.3 -0.940 7.0 145.0-144.8 165.9 4.3 -2.8 3.2 11 70 A G E -AB 17 167A 2 156,-1.3 156,-2.7 -2,-0.3 2,-0.4 -0.984 43.8 -96.8 179.7 174.1 3.7 -2.2 6.9 12 71 A K E > - B 0 166A 63 4,-0.6 3,-2.7 -2,-0.3 4,-0.2 -0.939 59.5 -85.6-109.7 142.5 1.8 -0.4 9.7 13 72 A S T 3 S+ 0 0 9 152,-3.0 152,-0.1 -2,-0.4 153,-0.0 -0.151 112.9 4.7 -51.9 121.3 3.3 2.7 11.2 14 73 A G T 3 S+ 0 0 29 215,-0.1 -1,-0.3 150,-0.0 215,-0.2 0.472 112.3 88.9 87.4 1.7 5.7 1.7 14.1 15 74 A Q S < S- 0 0 33 -3,-2.7 -2,-0.2 1,-0.3 98,-0.1 0.277 94.6-104.7-118.7 10.9 5.2 -2.0 13.4 16 75 A G - 0 0 16 -4,-0.2 -4,-0.6 -5,-0.1 2,-0.4 -0.012 31.6 -84.4 93.2 163.6 8.0 -2.6 10.9 17 76 A Y E -A 11 0A 9 17,-0.4 17,-2.7 209,-0.3 2,-0.3 -0.891 42.9-167.8-104.9 141.2 8.1 -3.1 7.1 18 77 A Y E -AC 10 33A 23 -8,-3.3 -8,-2.3 -2,-0.4 2,-0.3 -0.907 11.9-152.6-130.7 156.9 7.6 -6.5 5.6 19 78 A V E -AC 9 32A 1 13,-2.4 13,-3.1 -2,-0.3 2,-0.3 -0.886 31.0-106.9-121.9 153.4 8.1 -8.1 2.2 20 79 A E E + C 0 31A 70 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.605 44.7 168.5 -83.7 140.4 6.2 -11.1 0.9 21 80 A M E - C 0 30A 0 9,-2.9 9,-2.8 -2,-0.3 2,-0.4 -0.941 24.5-140.6-142.8 162.8 8.1 -14.4 0.8 22 81 A T E -DC 89 29A 19 67,-2.5 67,-2.1 -2,-0.3 2,-0.4 -0.984 14.4-168.1-126.3 144.9 7.2 -18.0 0.2 23 82 A V E > +DC 88 28A 0 5,-1.9 5,-1.7 -2,-0.4 65,-0.2 -0.995 47.5 6.6-129.5 139.0 8.7 -20.9 2.0 24 83 A G T 5S- 0 0 6 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 -0.175 90.6 -46.7 90.3 177.0 8.4 -24.6 1.2 25 84 A S T 5S+ 0 0 28 2,-0.2 36,-2.5 1,-0.1 37,-0.3 -0.991 129.6 34.3-134.5 120.3 7.0 -26.6 -1.6 26 85 A P T 5S- 0 0 96 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.689 121.6 -98.6 -64.3 162.1 4.3 -25.9 -2.5 27 86 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.267 33.4-153.2 -54.0 124.7 5.0 -22.2 -1.7 28 87 A Q E < -C 23 0A 26 -5,-1.7 -5,-1.9 -4,-0.1 2,-0.3 -0.919 16.7-134.6-100.7 124.0 3.7 -21.1 1.6 29 88 A T E +C 22 0A 58 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.608 33.8 162.3 -80.6 131.9 3.0 -17.3 1.6 30 89 A L E -C 21 0A 2 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.5 -0.991 36.9-128.3-143.5 148.4 4.2 -15.3 4.6 31 90 A N E -C 20 0A 14 -2,-0.3 88,-3.4 -11,-0.2 89,-0.9 -0.867 32.9-163.0 -92.4 129.0 4.9 -11.6 5.2 32 91 A I E -Ce 19 120A 0 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.963 18.6-120.0-127.0 126.6 8.3 -11.2 6.7 33 92 A L E -Ce 18 121A 11 87,-2.7 89,-3.1 -2,-0.5 2,-0.7 -0.375 22.8-133.3 -61.2 127.8 9.8 -8.2 8.5 34 93 A V E + e 0 122A 2 -17,-2.7 2,-0.5 87,-0.2 -17,-0.4 -0.787 34.0 178.9 -83.8 114.0 12.9 -6.8 6.8 35 94 A D E > + e 0 123A 15 87,-2.5 89,-3.0 -2,-0.7 3,-0.9 -0.888 27.7 176.3-131.4 99.9 15.3 -6.4 9.7 36 95 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.5 1,-0.2 188,-0.2 0.437 82.0 69.0 -75.5 -0.0 18.8 -5.1 9.2 37 96 A G T 3 S+ 0 0 14 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.256 100.8 39.1-104.7 9.1 19.2 -5.4 13.0 38 97 A S < - 0 0 32 -3,-0.9 87,-2.8 84,-0.1 92,-0.1 -0.951 62.3-144.6-153.9 168.9 19.2 -9.2 13.3 39 98 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.322 62.0 97.1-128.7 5.8 20.6 -12.2 11.4 40 99 A N - 0 0 13 98,-0.1 83,-1.8 89,-0.1 2,-0.9 -0.803 60.9-142.2-100.0 139.6 18.1 -15.0 11.7 41 100 A F E +F 122 0A 6 -2,-0.4 62,-2.9 81,-0.2 2,-0.4 -0.889 41.7 167.8 -89.1 104.2 15.4 -16.0 9.2 42 101 A A E -Fg 121 103A 1 79,-1.9 79,-3.4 -2,-0.9 2,-0.4 -0.981 12.5-177.9-128.5 125.5 12.8 -16.9 11.8 43 102 A V E -Fg 120 104A 0 60,-2.8 62,-2.4 -2,-0.4 77,-0.3 -0.985 37.9 -99.4-131.0 138.8 9.2 -17.5 11.0 44 103 A G E + g 0 105A 0 75,-3.3 11,-2.6 -2,-0.4 62,-0.2 -0.284 42.2 172.9 -47.3 132.7 6.1 -18.3 13.2 45 104 A A + 0 0 9 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.031 57.5 42.5-138.6 24.9 5.7 -22.1 12.9 46 105 A A S S- 0 0 23 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.948 99.9 -70.9-163.2 157.2 3.0 -22.8 15.4 47 106 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.224 51.1 172.3 -54.7 144.5 -0.3 -21.2 16.4 48 107 A H B > -N 51 0B 47 3,-0.5 3,-1.8 -4,-0.1 5,-0.0 -0.959 42.8-117.4-154.8 141.9 -0.1 -17.8 18.2 49 108 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.772 118.1 43.1 -53.8 -28.5 -2.9 -15.3 19.1 50 109 A F T 3 S+ 0 0 77 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.518 100.0 85.9 -94.6 -8.7 -1.3 -12.7 16.9 51 110 A L B < +N 48 0B 14 -3,-1.8 -3,-0.5 1,-0.1 3,-0.1 -0.828 44.8 177.5 -96.5 128.6 -0.5 -15.0 14.0 52 111 A H S S+ 0 0 164 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.592 78.0 13.7-102.1 -14.6 -3.2 -15.7 11.5 53 112 A R S S+ 0 0 93 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.968 70.1 178.1-149.2 161.9 -1.0 -17.9 9.4 54 113 A Y - 0 0 64 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.973 38.5 -78.3-160.2 165.1 2.3 -19.6 9.9 55 114 A Y - 0 0 1 -11,-2.6 2,-0.7 -2,-0.3 -31,-0.1 -0.565 36.4-162.2 -75.9 125.2 4.9 -22.0 8.3 56 115 A Q > - 0 0 65 -2,-0.3 3,-1.3 1,-0.2 4,-0.2 -0.911 4.6-167.7-114.7 100.7 3.9 -25.6 8.4 57 116 A R G > S+ 0 0 46 -2,-0.7 3,-1.9 1,-0.3 6,-0.3 0.839 84.0 60.5 -56.7 -38.1 6.9 -27.7 7.9 58 117 A Q G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.1 -2,-0.0 0.691 98.7 58.2 -68.6 -21.0 4.9 -30.9 7.4 59 118 A L G < S+ 0 0 95 -3,-1.3 2,-0.6 1,-0.0 -1,-0.3 0.445 93.1 86.7 -82.7 -2.5 3.1 -29.4 4.4 60 119 A S X - 0 0 11 -3,-1.9 3,-0.9 -4,-0.2 -36,-0.1 -0.894 56.6-168.3-109.7 122.0 6.5 -28.9 2.7 61 120 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.1 0.569 91.1 50.7 -80.7 -9.4 8.0 -31.6 0.7 62 121 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 -5,-0.1 2,-0.1 0.372 80.6 119.6-111.2 -0.2 11.4 -29.8 0.5 63 122 A Y < - 0 0 48 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.444 42.2-168.4 -62.6 136.6 11.7 -29.2 4.3 64 123 A R E -H 85 0A 154 21,-2.5 21,-2.4 -2,-0.1 2,-0.2 -0.990 16.0-134.2-129.9 126.0 14.8 -30.7 5.9 65 124 A D E -H 84 0A 81 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.499 8.1-161.6 -74.4 139.2 15.2 -30.9 9.7 66 125 A L E - 0 0 69 17,-2.2 18,-0.2 2,-0.2 -1,-0.1 0.360 32.6-132.7-101.1 4.6 18.5 -29.9 11.2 67 126 A R E + 0 0 215 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.935 67.3 114.1 43.2 63.5 17.7 -31.6 14.5 68 127 A K E - 0 0 118 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.933 55.4-142.3-163.0 134.0 18.7 -28.7 16.5 69 128 A G E -H 82 0A 29 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.495 10.6-158.9 -93.7 168.1 16.9 -26.3 18.8 70 129 A V E -H 81 0A 1 11,-1.6 11,-2.5 -2,-0.2 2,-0.5 -0.973 3.0-163.6-150.3 134.1 17.5 -22.5 19.2 71 130 A Y E -H 80 0A 142 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.978 4.2-173.4-125.5 118.4 16.5 -20.3 22.1 72 131 A V E +H 79 0A 12 7,-3.1 7,-1.8 -2,-0.5 2,-0.2 -0.667 9.3 171.3-118.3 77.7 16.6 -16.5 21.5 73 132 A P E +H 78 0A 62 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.588 12.4 171.9 -73.3 141.3 15.9 -14.6 24.7 74 133 A Y - 0 0 72 3,-2.4 -2,-0.0 -2,-0.2 0, 0.0 -0.923 46.1 -86.7-146.8 173.8 16.4 -10.8 24.4 75 134 A T S S+ 0 0 138 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.914 122.0 27.5 -45.7 -61.9 15.9 -7.7 26.5 76 135 A Q S S- 0 0 133 -3,-0.1 -1,-0.2 35,-0.0 2,-0.1 0.898 131.0 -27.3 -75.8 -45.5 12.3 -7.0 25.5 77 136 A G - 0 0 10 -5,-0.1 -3,-2.4 34,-0.0 2,-0.3 -0.350 59.3-117.4-144.1-140.5 11.0 -10.5 24.6 78 137 A K E -HI 73 109A 70 31,-1.9 31,-3.0 -5,-0.2 2,-0.3 -0.918 11.1-168.7-175.1 141.5 11.9 -14.0 23.5 79 138 A W E -HI 72 108A 15 -7,-1.8 -7,-3.1 -2,-0.3 2,-0.3 -0.972 8.5-176.7-135.7 163.2 11.5 -16.6 20.8 80 139 A E E +HI 71 107A 54 27,-2.1 27,-1.9 -2,-0.3 26,-1.6 -0.992 18.6 124.8-154.8 142.1 12.4 -20.3 20.6 81 140 A G E -HI 70 105A 3 -11,-2.5 -11,-1.6 -2,-0.3 2,-0.4 -0.863 48.0 -60.2-170.7-151.5 12.2 -22.9 17.9 82 141 A E E -HI 69 104A 81 22,-1.9 22,-2.4 -2,-0.3 2,-0.3 -0.970 37.8-129.7-129.5 131.9 13.6 -25.6 15.7 83 142 A L E + I 0 103A 1 -15,-2.9 -17,-2.2 -2,-0.4 -15,-0.5 -0.585 42.3 134.1 -84.6 138.6 16.2 -25.3 13.0 84 143 A G E -HI 65 102A 0 18,-1.6 18,-2.9 -19,-0.3 2,-0.3 -0.881 43.1-117.1-155.7-175.8 15.8 -26.6 9.5 85 144 A T E +HI 64 101A 20 -21,-2.4 -21,-2.5 16,-0.3 2,-0.3 -0.956 32.2 161.9-128.9 153.3 16.3 -25.6 5.9 86 145 A D E - I 0 100A 0 14,-1.8 14,-2.6 -2,-0.3 2,-0.3 -0.952 45.1 -79.5-157.1 171.5 13.7 -25.1 3.1 87 146 A L E - 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