==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-FEB-13 4J1H . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 370 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.7 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 . 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 . 48 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 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 . 5 1.4 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 1 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 1 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 57 A R 0 0 245 0, 0.0 171,-0.1 0, 0.0 173,-0.1 0.000 360.0 360.0 360.0 125.2 6.5 26.2 17.3 2 58 A G + 0 0 19 171,-0.5 173,-1.2 2,-0.0 2,-0.4 0.078 360.0 71.4 86.1 -22.4 7.8 29.6 18.6 3 59 A S + 0 0 93 171,-0.2 3,-0.1 172,-0.1 171,-0.1 -0.927 40.1 153.3-139.1 106.0 11.4 28.4 19.3 4 60 A F >> + 0 0 25 -2,-0.4 3,-1.8 1,-0.1 4,-1.2 -0.545 8.7 160.9-134.4 57.5 13.9 27.7 16.4 5 61 A V T 34 S+ 0 0 112 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.808 72.3 59.4 -56.0 -34.3 17.2 28.4 18.1 6 62 A E T 34 S+ 0 0 102 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.744 107.6 46.6 -66.9 -22.8 19.1 26.4 15.4 7 63 A M T X4 S+ 0 0 5 -3,-1.8 3,-1.4 2,-0.0 161,-0.5 0.655 85.0 109.4 -98.9 -17.6 17.8 28.7 12.7 8 64 A V T 3< S+ 0 0 50 -4,-1.2 159,-0.1 1,-0.2 -3,-0.0 -0.313 87.9 10.8 -58.0 138.2 18.6 32.0 14.5 9 65 A D T 3 S+ 0 0 85 1,-0.1 -1,-0.2 149,-0.1 158,-0.2 0.728 84.2 134.8 66.3 23.9 21.5 34.0 12.9 10 66 A N < + 0 0 15 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.405 48.8 80.9 -86.6 2.7 21.6 31.7 9.7 11 67 A L E +AB 21 166A 0 155,-2.4 155,-1.1 10,-0.1 2,-0.3 -0.867 54.7 178.0-106.5 144.6 21.8 34.7 7.2 12 68 A R E +AB 20 165A 102 8,-1.9 8,-2.5 -2,-0.4 2,-0.3 -0.853 9.8 146.0-128.9 171.0 25.1 36.5 6.4 13 69 A G E - B 0 164A 3 151,-1.2 151,-2.5 -2,-0.3 2,-0.4 -0.944 41.6-110.9 175.4 169.9 25.9 39.3 4.0 14 70 A K > - 0 0 88 4,-0.5 3,-2.9 -2,-0.3 4,-0.5 -0.958 54.4 -90.8-114.6 140.7 28.0 42.4 3.1 15 71 A S T 3 S+ 0 0 61 -2,-0.4 287,-0.1 1,-0.3 146,-0.0 -0.194 116.6 19.0 -45.1 127.9 26.2 45.7 3.1 16 72 A G T 3 S+ 0 0 45 1,-0.0 -1,-0.3 285,-0.0 210,-0.1 0.451 111.6 79.1 86.4 -4.3 25.0 46.2 -0.6 17 73 A Q S < S- 0 0 39 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.485 91.1-121.3-121.0 0.5 25.2 42.6 -1.5 18 74 A G - 0 0 20 -4,-0.5 -4,-0.5 17,-0.1 2,-0.4 -0.234 32.2 -66.1 95.1-175.4 22.1 41.0 -0.0 19 75 A Y - 0 0 8 204,-0.3 17,-3.2 17,-0.3 2,-0.3 -0.931 47.3-173.8-119.5 136.7 21.4 38.2 2.5 20 76 A Y E -AC 12 35A 32 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.3 -0.889 12.3-152.2-131.6 154.9 22.3 34.6 1.9 21 77 A V E -AC 11 34A 2 13,-2.7 13,-2.9 -2,-0.3 2,-0.4 -0.897 29.3-107.6-122.6 154.7 21.8 31.3 3.6 22 78 A E E + C 0 33A 66 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.691 43.1 175.2 -85.7 135.1 23.9 28.2 3.4 23 79 A M E - C 0 32A 0 9,-3.1 9,-2.8 -2,-0.4 2,-0.4 -0.897 21.5-143.1-133.0 158.0 22.4 25.4 1.4 24 80 A T E -DC 91 31A 16 67,-2.1 67,-1.9 -2,-0.3 2,-0.3 -0.993 16.5-173.5-122.0 137.8 23.5 22.0 0.2 25 81 A V E > +DC 90 30A 0 5,-2.0 5,-2.2 -2,-0.4 65,-0.2 -0.960 45.1 5.6-123.9 149.9 22.6 20.4 -3.1 26 82 A G T 5S- 0 0 7 63,-2.2 4,-0.2 -2,-0.3 36,-0.1 0.030 91.2 -47.8 80.0 177.5 23.2 16.9 -4.6 27 83 A S T 5S+ 0 0 33 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.997 131.0 33.9-134.2 123.3 24.8 13.6 -3.0 28 84 A P T 5S- 0 0 94 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.660 119.8-104.5 -60.2 157.6 27.3 13.9 -1.5 29 85 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.250 28.9-153.4 -62.0 135.9 26.1 17.4 -0.3 30 86 A Q E < -C 25 0A 22 -5,-2.2 -5,-2.0 -4,-0.2 2,-0.4 -0.965 17.6-134.4-108.6 124.1 27.7 20.5 -2.1 31 87 A T E +C 24 0A 69 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.696 31.7 170.9 -84.9 127.6 27.7 23.5 0.2 32 88 A L E -C 23 0A 2 -9,-2.8 -9,-3.1 -2,-0.4 2,-0.5 -0.985 32.7-130.1-133.9 144.8 26.6 26.8 -1.6 33 89 A N E -C 22 0A 15 -2,-0.3 88,-2.4 -11,-0.2 2,-0.5 -0.842 33.2-165.1 -91.7 132.8 25.7 30.3 -0.3 34 90 A I E -C 21 0A 0 -13,-2.9 -13,-2.7 -2,-0.5 89,-0.3 -0.971 19.4-120.1-133.8 126.6 22.4 31.3 -1.7 35 91 A L E -Ce 20 123A 12 87,-3.2 89,-4.1 -2,-0.5 2,-0.7 -0.396 24.2-131.8 -62.3 130.7 20.8 34.7 -1.9 36 92 A V E + e 0 124A 0 -17,-3.2 2,-0.6 -2,-0.2 -17,-0.3 -0.714 33.0 175.0 -90.1 114.4 17.4 34.9 -0.2 37 93 A D E > + e 0 125A 18 87,-2.5 89,-2.4 -2,-0.7 3,-1.1 -0.871 23.4 178.8-132.2 99.9 15.0 36.6 -2.7 38 94 A T T 3 S+ 0 0 0 -2,-0.6 155,-0.4 1,-0.2 183,-0.2 0.542 81.1 68.0 -78.6 -0.9 11.3 37.0 -1.9 39 95 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.244 100.0 44.0-103.3 19.6 10.8 38.8 -5.3 40 96 A S < - 0 0 18 -3,-1.1 87,-2.5 84,-0.1 92,-0.1 -0.936 63.3-145.2-149.9 171.1 11.5 35.8 -7.6 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.255 62.0 96.7-130.3 9.6 10.5 32.2 -7.8 42 98 A N - 0 0 10 98,-0.1 83,-1.7 89,-0.1 2,-0.8 -0.838 60.1-143.3-101.5 141.8 13.5 30.2 -9.3 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.925 38.6 171.2 -93.4 106.4 16.1 28.3 -7.4 44 100 A A E -Fg 123 105A 2 79,-2.2 79,-2.6 -2,-0.8 2,-0.4 -0.996 9.6-178.1-131.3 123.6 19.1 29.2 -9.7 45 101 A V E -Fg 122 106A 0 60,-2.5 62,-3.1 -2,-0.4 77,-0.3 -0.975 35.9-103.0-129.0 138.9 22.8 28.4 -8.9 46 102 A G E + g 0 107A 1 75,-3.6 11,-3.3 -2,-0.4 62,-0.1 -0.362 37.8 176.4 -54.2 136.4 26.0 29.0 -10.7 47 103 A A + 0 0 15 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.035 58.0 53.5-134.2 22.4 27.1 25.7 -12.3 48 104 A A S S- 0 0 31 59,-0.1 2,-2.3 7,-0.1 9,-0.1 -0.962 98.2 -89.1-159.5 156.7 30.2 26.8 -14.2 49 105 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.374 47.4 174.9 -87.6 65.1 33.4 28.5 -13.1 50 106 A H > - 0 0 55 -2,-2.3 3,-1.9 1,-0.1 -2,-0.0 -0.439 40.3-121.0 -53.6 136.0 32.5 32.2 -13.6 51 107 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.775 107.3 58.8 -61.3 -26.0 35.5 34.0 -12.2 52 108 A F T 3 S+ 0 0 71 64,-0.1 65,-0.4 62,-0.0 2,-0.4 0.493 88.3 96.5 -77.8 -10.7 33.5 35.9 -9.5 53 109 A L < - 0 0 20 -3,-1.9 68,-0.1 1,-0.1 3,-0.1 -0.704 56.2-160.6 -93.9 136.8 32.2 32.7 -7.8 54 110 A H S S- 0 0 110 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.826 82.2 -6.5 -72.6 -33.4 33.7 31.1 -4.8 55 111 A R - 0 0 81 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.961 66.9-165.1-156.3 154.4 32.0 27.8 -5.5 56 112 A Y - 0 0 70 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.986 35.0 -84.2-147.3 168.6 29.5 26.5 -8.0 57 113 A Y - 0 0 1 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.614 32.8-165.3 -75.9 121.2 27.2 23.4 -8.5 58 114 A Q > - 0 0 62 -2,-0.4 3,-1.8 1,-0.2 4,-0.1 -0.884 2.8-172.5-111.6 92.8 29.0 20.5 -10.2 59 115 A R G > S+ 0 0 47 -2,-0.8 3,-2.2 1,-0.3 6,-0.3 0.807 79.2 67.9 -55.9 -34.0 26.2 18.2 -11.3 60 116 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.690 94.9 57.3 -60.6 -26.8 28.6 15.5 -12.3 61 117 A L G < S+ 0 0 95 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.470 91.3 89.7 -81.1 0.4 29.5 15.0 -8.7 62 118 A S X - 0 0 13 -3,-2.2 3,-0.7 1,-0.1 -36,-0.1 -0.851 51.8-170.3-112.0 118.6 25.9 14.3 -7.7 63 119 A S T 3 S+ 0 0 108 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.692 91.0 51.2 -71.4 -14.2 24.5 10.8 -7.8 64 120 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.443 78.8 119.0-105.8 0.6 20.9 12.2 -7.3 65 121 A Y < - 0 0 46 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.477 42.4-167.3 -68.9 134.3 20.8 14.8 -10.0 66 122 A R E -H 87 0A 152 21,-2.9 21,-2.9 -2,-0.2 2,-0.3 -0.990 15.4-135.8-126.0 125.7 18.1 14.3 -12.7 67 123 A D E -H 86 0A 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.570 7.4-160.7 -79.1 137.1 18.3 16.3 -15.9 68 124 A L E - 0 0 77 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.454 30.4-133.1 -96.2 -2.6 15.0 17.8 -17.2 69 125 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.893 69.1 112.7 58.3 47.9 16.4 18.3 -20.7 70 126 A K E - 0 0 101 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.967 54.1-149.0-158.2 125.4 15.1 21.8 -20.9 71 127 A G E -H 84 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.536 7.6-155.3 -94.7 162.4 16.9 25.1 -21.0 72 128 A V E -H 83 0A 13 11,-2.2 11,-2.8 -2,-0.2 2,-0.4 -0.997 6.3-163.4-142.3 140.8 15.8 28.5 -19.6 73 129 A Y E -H 82 0A 129 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.984 12.1-175.8-125.1 115.3 16.8 32.0 -20.6 74 130 A V E -H 81 0A 0 7,-3.8 7,-1.9 -2,-0.4 2,-0.2 -0.870 0.5-175.4-123.7 96.6 16.0 34.7 -18.0 75 131 A P E -H 80 0A 75 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.633 1.1-177.1 -90.1 155.2 16.6 38.5 -18.8 76 132 A Y - 0 0 91 3,-2.9 3,-0.2 -2,-0.2 -2,-0.0 -0.789 49.3 -88.6-135.4 174.2 16.2 41.4 -16.3 77 133 A T S S+ 0 0 152 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.959 126.4 13.7 -55.2 -53.3 16.6 45.2 -16.9 78 134 A Q S S+ 0 0 127 34,-0.1 -1,-0.3 -3,-0.1 2,-0.1 -0.997 127.5 32.2-115.5 128.5 20.2 44.7 -16.0 79 135 A G - 0 0 14 -2,-0.5 -3,-2.9 -3,-0.2 2,-0.3 -0.087 51.8-163.6 114.3 146.3 21.2 41.1 -16.0 80 136 A K E -HI 75 111A 36 31,-1.4 31,-2.7 -5,-0.3 2,-0.3 -0.926 3.3-170.9-147.4 158.2 20.4 37.9 -17.7 81 137 A W E -HI 74 110A 5 -7,-1.9 -7,-3.8 -2,-0.3 2,-0.4 -0.973 2.3-167.1-139.1 147.7 21.1 34.3 -16.8 82 138 A E E +HI 73 109A 53 27,-2.5 26,-2.3 -2,-0.3 27,-1.5 -0.981 21.9 152.0-118.8 147.0 20.6 31.1 -18.9 83 139 A G E -HI 72 107A 4 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.4 -0.938 42.6 -91.8-156.8-172.0 20.8 27.6 -17.6 84 140 A E E -HI 71 106A 85 22,-2.4 22,-3.0 -2,-0.3 2,-0.3 -0.894 37.5-131.6-110.6 132.5 19.8 23.9 -17.7 85 141 A L E + I 0 105A 2 -15,-3.1 -17,-2.3 -2,-0.4 -15,-0.5 -0.677 42.6 137.0 -84.5 139.3 16.8 22.7 -15.7 86 142 A G E -HI 67 104A 0 18,-1.8 18,-2.5 -2,-0.3 2,-0.3 -0.923 41.8-118.1-158.5-178.9 17.1 19.7 -13.5 87 143 A T E +HI 66 103A 20 -21,-2.9 -21,-2.9 -2,-0.3 2,-0.3 -0.965 32.9 158.3-129.7 152.7 16.1 18.4 -10.0 88 144 A D E - I 0 102A 0 14,-2.1 14,-2.9 -2,-0.3 2,-0.3 -0.961 46.4 -77.2-156.4 173.2 18.3 17.3 -7.1 89 145 A L E - I 0 101A 51 -2,-0.3 -63,-2.2 12,-0.2 2,-0.3 -0.578 48.4-176.1 -77.2 137.2 18.2 16.8 -3.4 90 146 A V E +DI 25 100A 2 10,-2.3 10,-2.6 -2,-0.3 2,-0.3 -0.994 8.4 174.6-140.2 134.8 18.5 20.0 -1.3 91 147 A S E -DI 24 99A 30 -67,-1.9 -67,-2.1 -2,-0.3 8,-0.1 -0.918 28.2-134.4-130.4 165.4 18.8 20.7 2.5 92 148 A I > - 0 0 9 4,-0.6 3,-2.1 6,-0.5 -69,-0.2 -0.897 14.2-158.5-119.2 104.7 19.3 23.8 4.5 93 149 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.841 95.8 36.9 -55.5 -39.9 21.9 22.9 7.2 94 150 A H T 3 S+ 0 0 100 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.240 117.4 65.3-102.5 46.6 20.8 25.8 9.5 95 151 A G S < S- 0 0 1 -3,-2.1 74,-0.1 1,-0.2 -89,-0.0 -0.557 104.8 -30.1-140.6-161.1 17.1 25.2 8.6 96 152 A P - 0 0 22 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.287 64.1-108.9 -67.3 152.1 14.7 22.3 9.1 97 153 A N S S+ 0 0 159 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.502 81.8 104.7 -76.5 73.6 16.1 18.7 9.3 98 154 A V - 0 0 41 -2,-1.9 -6,-0.5 -6,-0.1 2,-0.4 -0.960 56.4-146.3-153.5 154.6 14.7 17.6 6.0 99 155 A T E - 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