==== 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 3S7M . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.CHOPRA,A.OLLAND,K.SVENSON . 371 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 249 67.1 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 . 110 29.6 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 . 1 0.3 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 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.4 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 . 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 . 1 5 3 2 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 60 A S > 0 0 102 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 162.6 14.5 -6.5 -13.0 2 61 A F G >> + 0 0 75 1,-0.3 3,-1.5 2,-0.2 4,-0.7 0.796 360.0 71.3 -74.1 -31.1 14.3 -3.8 -10.4 3 62 A V G 34 S+ 0 0 109 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.782 96.5 54.1 -49.2 -30.9 11.0 -2.3 -11.6 4 63 A E G <4 S+ 0 0 136 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.692 103.6 55.4 -87.2 -16.0 9.3 -5.4 -10.2 5 64 A M T X4 S+ 0 0 4 -3,-1.5 3,-1.5 -4,-0.4 168,-0.6 0.560 80.6 112.1 -84.8 -8.3 10.8 -4.9 -6.8 6 65 A V T 3< S+ 0 0 57 -4,-0.7 166,-0.1 -3,-0.5 -3,-0.0 -0.401 88.2 8.4 -68.5 143.0 9.4 -1.3 -6.4 7 66 A D T 3 S+ 0 0 90 149,-0.1 -1,-0.3 1,-0.1 165,-0.2 0.732 84.5 138.5 62.5 27.1 6.8 -1.1 -3.7 8 67 A N < + 0 0 17 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.407 52.5 75.1 -85.5 9.3 7.5 -4.6 -2.6 9 68 A L E +AB 19 171A 1 162,-2.1 162,-1.7 10,-0.2 2,-0.3 -0.950 51.6 166.0-121.2 145.0 7.2 -3.6 1.1 10 69 A R E +AB 18 170A 93 8,-2.3 8,-4.2 -2,-0.4 2,-0.3 -0.915 7.2 142.2-139.2 166.0 4.3 -2.8 3.4 11 70 A G E -AB 17 169A 0 158,-1.3 158,-2.9 -2,-0.3 2,-0.4 -0.972 44.9 -91.8-179.8-176.1 3.7 -2.4 7.0 12 71 A K E > - B 0 168A 63 4,-0.7 3,-2.7 -2,-0.3 156,-0.2 -0.941 56.3 -86.1-111.7 139.9 1.9 -0.4 9.7 13 72 A S T 3 S+ 0 0 10 154,-3.0 153,-0.0 -2,-0.4 218,-0.0 -0.131 114.5 7.2 -43.2 125.0 3.4 2.6 11.3 14 73 A G T 3 S+ 0 0 29 217,-0.1 -1,-0.3 1,-0.0 217,-0.2 0.389 114.1 84.7 84.1 -1.8 5.5 1.6 14.3 15 74 A Q S < S- 0 0 33 -3,-2.7 -2,-0.2 1,-0.2 98,-0.1 0.181 96.1-104.2-123.3 17.3 5.2 -2.1 13.5 16 75 A G - 0 0 14 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.209 31.2 -84.2 87.6 159.3 7.9 -2.6 10.9 17 76 A Y E -A 11 0A 7 17,-0.4 17,-2.4 211,-0.3 2,-0.3 -0.829 44.4-166.9 -98.0 139.6 8.1 -3.0 7.1 18 77 A Y E -AC 10 33A 20 -8,-4.2 -8,-2.3 -2,-0.4 2,-0.3 -0.879 13.0-152.6-130.6 162.1 7.6 -6.4 5.6 19 78 A V E -AC 9 32A 1 13,-2.0 13,-3.1 -2,-0.3 2,-0.3 -0.928 30.7-108.6-129.3 145.3 8.1 -8.1 2.2 20 79 A E E + C 0 31A 68 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.618 45.2 169.6 -79.1 137.0 6.1 -11.1 0.9 21 80 A M E - C 0 30A 0 9,-3.1 9,-2.2 -2,-0.3 2,-0.4 -0.876 24.8-138.4-134.9 168.1 8.1 -14.3 0.8 22 81 A T E -DC 89 29A 20 67,-2.5 67,-2.0 -2,-0.3 2,-0.4 -0.999 14.1-166.3-127.7 143.7 7.4 -18.0 0.2 23 82 A V E > -DC 88 28A 0 5,-2.2 5,-2.6 -2,-0.4 65,-0.2 -0.966 46.6 -6.0-126.8 143.3 8.8 -20.9 2.1 24 83 A G T 5S- 0 0 7 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 -0.010 90.7 -36.4 74.4-173.0 8.7 -24.6 1.2 25 84 A S T 5S+ 0 0 27 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.982 130.8 28.9-138.3 116.2 7.1 -26.7 -1.5 26 85 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.653 120.3 -99.8 -62.3 160.8 4.4 -26.0 -2.4 27 86 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.303 31.6-152.5 -58.6 128.5 5.1 -22.3 -1.6 28 87 A Q E < -C 23 0A 28 -5,-2.6 -5,-2.2 -4,-0.1 2,-0.5 -0.894 17.5-134.2-102.7 126.0 3.7 -21.1 1.7 29 88 A T E +C 22 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.714 33.9 163.7 -87.1 125.1 3.1 -17.4 1.6 30 89 A L E -C 21 0A 3 -9,-2.2 -9,-3.1 -2,-0.5 2,-0.5 -0.994 36.3-129.4-137.2 142.8 4.3 -15.4 4.6 31 90 A N E -C 20 0A 12 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.804 32.7-161.3 -82.9 126.9 4.8 -11.7 5.2 32 91 A I E -Ce 19 120A 0 -13,-3.1 -13,-2.0 -2,-0.5 89,-0.3 -0.930 18.4-120.1-123.6 125.7 8.3 -11.2 6.6 33 92 A L E -Ce 18 121A 12 87,-2.8 89,-3.2 -2,-0.5 2,-0.8 -0.400 23.9-134.1 -60.0 125.8 9.8 -8.3 8.5 34 93 A V E + e 0 122A 1 -17,-2.4 2,-0.5 87,-0.2 -17,-0.4 -0.791 34.3 178.0 -82.4 108.4 12.8 -6.8 6.8 35 94 A D E > + e 0 123A 16 87,-2.3 89,-2.8 -2,-0.8 3,-0.8 -0.932 28.4 178.7-127.2 109.4 15.2 -6.4 9.6 36 95 A T T 3 S+ 0 0 0 -2,-0.5 162,-0.6 1,-0.2 190,-0.2 0.461 80.7 71.1 -85.8 1.5 18.8 -5.1 9.2 37 96 A G T 3 S+ 0 0 14 160,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.204 100.9 35.4-105.1 10.8 19.3 -5.4 13.0 38 97 A S < - 0 0 31 -3,-0.8 87,-2.9 84,-0.2 86,-0.3 -0.949 62.5-141.9-154.6 172.1 19.4 -9.2 13.2 39 98 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.240 62.2 96.7-129.6 12.3 20.6 -12.2 11.2 40 99 A N - 0 0 14 98,-0.1 83,-1.4 89,-0.1 2,-0.9 -0.874 59.8-142.1-109.5 138.1 18.1 -15.0 11.5 41 100 A F E +F 122 0A 6 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.890 41.2 166.2 -88.7 110.0 15.4 -16.0 9.1 42 101 A A E -Fg 121 103A 1 79,-2.4 79,-3.5 -2,-0.9 2,-0.4 -0.996 12.6-178.1-136.4 133.3 12.8 -17.0 11.7 43 102 A V E -Fg 120 104A 0 60,-2.7 62,-2.5 -2,-0.4 77,-0.3 -0.979 38.7 -94.8-139.2 142.0 9.1 -17.5 11.1 44 103 A G E + g 0 105A 1 75,-3.5 11,-2.9 -2,-0.4 62,-0.1 -0.358 41.6 173.5 -52.7 130.3 6.1 -18.4 13.1 45 104 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.2 0.102 59.1 41.3-130.2 16.6 5.8 -22.2 12.8 46 105 A A S S- 0 0 28 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.973 98.3 -70.6-161.4 154.8 2.9 -22.7 15.3 47 106 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.129 50.3 168.3 -50.8 140.1 -0.4 -21.1 16.3 48 107 A H > - 0 0 50 3,-0.4 3,-1.9 -4,-0.1 5,-0.1 -0.951 45.0-116.1-153.2 145.1 -0.1 -17.8 18.2 49 108 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.697 116.5 47.6 -60.3 -22.2 -3.0 -15.4 19.0 50 109 A F T 3 S+ 0 0 74 64,-0.1 2,-0.6 65,-0.0 65,-0.3 0.435 98.4 84.8 -97.1 -1.9 -1.4 -12.7 16.8 51 110 A L < + 0 0 14 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.880 45.2 179.9-107.9 126.9 -0.8 -15.0 13.8 52 111 A H S S+ 0 0 168 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.524 79.2 13.2 -98.8 -1.2 -3.3 -15.7 11.3 53 112 A R + 0 0 89 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.974 67.4 176.9-162.9 160.6 -1.0 -18.0 9.4 54 113 A Y - 0 0 64 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.976 38.9 -74.3-163.8 169.1 2.4 -19.7 9.9 55 114 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.604 35.0-163.4 -80.3 122.6 5.0 -22.1 8.5 56 115 A Q > - 0 0 61 -2,-0.5 3,-1.4 1,-0.2 4,-0.2 -0.883 3.7-170.5-109.1 100.1 4.0 -25.7 8.5 57 116 A R G > S+ 0 0 43 -2,-0.8 3,-2.4 1,-0.3 6,-0.3 0.903 83.0 61.3 -56.9 -43.4 7.1 -27.7 8.0 58 117 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.632 98.4 58.3 -61.2 -19.2 5.2 -30.9 7.5 59 118 A L G < S+ 0 0 92 -3,-1.4 2,-0.6 1,-0.0 -1,-0.3 0.366 90.2 89.6 -89.1 2.4 3.4 -29.5 4.5 60 119 A S X - 0 0 11 -3,-2.4 3,-1.0 -4,-0.2 -36,-0.1 -0.897 55.8-167.3-111.8 116.6 6.7 -28.9 2.8 61 120 A S T 3 S+ 0 0 102 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.674 93.1 50.8 -69.1 -17.8 8.2 -31.6 0.6 62 121 A T T 3 S+ 0 0 26 -37,-0.3 -1,-0.2 -36,-0.1 -38,-0.1 0.406 81.4 118.3-106.9 -0.3 11.4 -29.7 0.6 63 122 A Y < - 0 0 49 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.302 42.0-167.9 -60.6 148.6 11.9 -29.1 4.4 64 123 A R E -H 85 0A 150 21,-1.7 21,-2.1 -2,-0.0 2,-0.1 -0.931 16.7-134.1-145.8 118.5 14.9 -30.6 6.1 65 124 A D E -H 84 0A 78 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.434 9.2-164.2 -70.6 140.3 15.2 -30.8 9.8 66 125 A L E - 0 0 66 17,-2.3 18,-0.2 2,-0.2 -1,-0.1 0.411 33.9-133.8-100.5 -1.2 18.6 -29.7 11.2 67 126 A R E + 0 0 211 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.962 66.9 114.1 49.1 62.2 17.7 -31.4 14.4 68 127 A K E - 0 0 113 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.924 55.0-143.7-163.5 131.1 18.8 -28.4 16.4 69 128 A G E -H 82 0A 35 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.523 9.2-158.7 -96.5 168.6 17.0 -25.9 18.6 70 129 A V E -H 81 0A 1 11,-2.2 11,-2.5 -2,-0.2 2,-0.5 -0.985 2.3-163.5-149.2 134.5 17.7 -22.2 19.0 71 130 A Y E -H 80 0A 146 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 5.0-171.2-126.2 124.9 16.7 -19.9 21.8 72 131 A V E +H 79 0A 16 7,-3.3 7,-1.5 -2,-0.5 2,-0.2 -0.747 6.4 177.7-124.5 86.4 16.8 -16.2 21.3 73 132 A P E +H 78 0A 67 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.560 8.7 168.2 -81.4 151.5 16.2 -14.0 24.4 74 133 A Y - 0 0 79 3,-2.5 -2,-0.0 -2,-0.2 0, 0.0 -0.913 47.8 -84.6-155.3 174.6 16.4 -10.3 24.1 75 134 A T S S+ 0 0 137 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.938 121.9 30.7 -53.6 -67.8 15.6 -7.3 26.1 76 135 A Q S S- 0 0 114 -3,-0.1 -1,-0.2 34,-0.0 2,-0.2 0.812 131.4 -38.8 -60.3 -38.0 11.9 -6.8 25.4 77 136 A G - 0 0 8 -5,-0.1 -3,-2.5 34,-0.0 2,-0.3 -0.716 57.6-112.3-163.8-154.0 11.1 -10.5 24.8 78 137 A K E -HI 73 109A 70 31,-2.1 31,-2.8 -5,-0.2 2,-0.3 -0.987 9.2-161.2-159.8 161.1 12.2 -13.8 23.3 79 138 A W E -HI 72 108A 15 -7,-1.5 -7,-3.3 -2,-0.3 2,-0.3 -0.976 9.3-174.8-142.8 155.6 11.6 -16.4 20.7 80 139 A E E +HI 71 107A 40 27,-2.6 26,-2.3 -2,-0.3 27,-1.8 -0.990 16.4 133.8-144.2 152.1 12.6 -20.0 20.4 81 140 A G E -HI 70 105A 4 -11,-2.5 -11,-2.2 -2,-0.3 2,-0.4 -0.934 45.6 -69.5-170.7-159.1 12.4 -22.7 17.7 82 141 A E E -HI 69 104A 86 22,-2.0 22,-2.6 -2,-0.3 -13,-0.2 -0.926 39.5-128.6-124.5 131.2 13.7 -25.4 15.6 83 142 A L E + I 0 103A 1 -15,-3.0 -17,-2.3 -2,-0.4 -16,-0.5 -0.550 40.8 135.1 -83.6 143.9 16.2 -25.1 12.8 84 143 A G E -HI 65 102A 0 18,-1.7 18,-2.5 -19,-0.3 2,-0.3 -0.928 41.5-114.5-158.7-175.7 15.8 -26.5 9.4 85 144 A T E +HI 64 101A 18 -21,-2.1 -21,-1.7 -2,-0.3 2,-0.3 -0.955 33.0 156.8-127.6 157.6 16.3 -25.6 5.8 86 145 A D E - I 0 100A 0 14,-1.8 14,-2.4 -2,-0.3 2,-0.3 -0.966 48.0 -77.7-164.1 166.9 13.8 -25.1 2.9 87 146 A L E - I 0 99A 49 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.614 49.5-172.5 -75.3 135.1 13.4 -23.4 -0.4 88 147 A V E +DI 23 98A 1 10,-3.2 10,-2.5 -2,-0.3 2,-0.3 -0.974 9.9 171.5-133.1 140.9 12.7 -19.7 -0.1 89 148 A S E -D 22 0A 23 -67,-2.0 -67,-2.5 -2,-0.4 8,-0.1 -0.921 29.0-138.1-138.0 171.2 11.8 -17.1 -2.6 90 149 A I > - 0 0 6 4,-0.5 3,-1.5 6,-0.4 6,-0.2 -0.971 16.7-155.3-132.3 104.8 10.6 -13.5 -2.6 91 150 A P T 3 S+ 0 0 61 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.884 95.2 40.2 -55.8 -43.8 7.9 -13.2 -5.2 92 151 A H T 3 S+ 0 0 100 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.316 114.5 65.9-100.4 50.3 8.5 -9.5 -5.8 93 152 A G S < S- 0 0 13 -3,-1.5 81,-0.0 -2,-0.3 -89,-0.0 -0.509 104.0 -24.0-143.6-150.6 12.2 -9.9 -5.5 94 153 A P - 0 0 24 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.342 65.4-114.7 -71.8 154.5 14.8 -11.6 -7.6 95 154 A N S S+ 0 0 167 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.444 80.9 100.2 -87.5 66.9 13.5 -14.4 -9.7 96 155 A V - 0 0 42 -2,-2.0 -6,-0.4 -6,-0.2 2,-0.4 -0.931 58.9-142.0-140.6 165.2 15.5 -17.1 -7.9 97 156 A T - 0 0 78 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.987 20.7-171.5-131.3 142.4 14.9 -19.7 -5.2 98 157 A V E - 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