==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-NOV-09 3KMX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,Y.WANG . 784 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 530 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 225 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 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 . 91 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 7 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 5 7 4 6 6 8 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 53 A E 0 0 161 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.8 42.0 -17.4 45.1 2 54 A P - 0 0 91 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.724 360.0-118.0-174.6 119.6 40.8 -18.6 41.7 3 55 A G - 0 0 81 -2,-0.2 2,-0.4 1,-0.1 0, 0.0 -0.449 31.1-130.9 -66.4 126.8 41.6 -17.4 38.2 4 56 A R - 0 0 96 -2,-0.2 2,-0.1 186,-0.2 -1,-0.1 -0.675 19.7-137.4 -86.0 128.5 38.4 -16.2 36.4 5 57 A R - 0 0 177 -2,-0.4 185,-0.9 186,-0.0 2,-0.7 -0.424 6.1-130.8 -82.4 152.9 37.8 -17.5 32.8 6 58 A G + 0 0 29 184,-0.2 3,-0.3 183,-0.2 183,-0.1 -0.892 27.5 174.1-106.9 104.6 36.7 -15.6 29.8 7 59 A S + 0 0 75 -2,-0.7 3,-0.2 181,-0.3 -1,-0.1 0.413 64.9 62.6 -93.2 1.5 33.8 -17.5 28.2 8 60 A F >> + 0 0 62 1,-0.1 3,-1.9 2,-0.1 4,-1.3 -0.297 52.3 149.5-122.7 52.5 32.7 -15.2 25.4 9 61 A V T 34 + 0 0 114 -3,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.799 67.9 64.5 -52.2 -34.9 35.7 -14.9 23.2 10 62 A E T 34 S+ 0 0 100 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.763 112.2 34.9 -64.1 -23.5 33.6 -14.4 20.1 11 63 A M T X4 S+ 0 0 11 -3,-1.9 3,-1.2 171,-0.0 172,-0.8 0.576 90.5 109.3-106.3 -13.9 32.3 -11.1 21.5 12 64 A V T 3< S+ 0 0 33 -4,-1.3 170,-0.1 1,-0.3 -6,-0.0 -0.412 89.0 10.8 -65.6 138.0 35.4 -9.9 23.3 13 65 A D T 3 S+ 0 0 90 149,-0.1 -1,-0.3 -2,-0.1 169,-0.2 0.804 84.7 133.6 64.3 33.7 37.1 -6.9 21.6 14 66 A N < + 0 0 19 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.399 48.9 83.5 -94.1 4.6 34.2 -6.3 19.2 15 67 A L E -AB 25 181A 1 166,-2.4 165,-2.7 10,-0.1 166,-0.8 -0.751 50.1-179.2-109.5 155.9 34.0 -2.5 19.8 16 68 A R E +A 24 0A 73 8,-1.7 8,-2.9 164,-0.3 2,-0.3 -0.936 37.5 62.5-141.8 163.2 35.9 0.4 18.3 17 69 A G E -A 23 0A 7 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.817 63.1-100.9 121.7-161.9 35.8 4.2 18.8 18 70 A K E >> -A 22 0A 66 4,-1.2 4,-2.3 -2,-0.3 3,-0.9 -0.973 34.4 -92.4-160.7 164.9 36.5 6.6 21.7 19 71 A S T 34 S+ 0 0 11 -2,-0.3 325,-0.2 1,-0.2 326,-0.1 0.852 118.0 52.7 -53.5 -42.1 34.7 8.6 24.3 20 72 A G T 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.754 124.8 22.6 -69.2 -26.8 34.5 11.8 22.2 21 73 A Q T <4 S- 0 0 53 -3,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.453 115.3-104.7-118.7 -4.4 33.0 10.2 19.2 22 74 A G E < -A 18 0A 10 -4,-2.3 -4,-1.2 17,-0.1 2,-0.4 0.022 25.2 -90.4 98.8 154.6 31.3 7.1 20.6 23 75 A Y E -A 17 0A 3 215,-0.3 17,-3.0 17,-0.3 2,-0.3 -0.874 44.7-169.8-104.4 135.5 31.9 3.4 20.7 24 76 A Y E -AC 16 39A 3 -8,-2.9 -8,-1.7 -2,-0.4 2,-0.3 -0.872 16.2-154.8-129.5 160.3 30.4 1.2 18.0 25 77 A V E -AC 15 38A 2 13,-2.4 13,-3.1 -2,-0.3 2,-0.3 -0.923 30.8-107.6-127.8 150.6 29.8 -2.4 17.1 26 78 A E E + C 0 37A 61 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.620 43.5 167.4 -82.2 138.8 29.4 -3.9 13.6 27 79 A M E - C 0 36A 0 9,-2.9 9,-2.7 -2,-0.3 2,-0.4 -0.905 24.2-138.1-140.7 168.0 25.9 -5.1 12.7 28 80 A T E -DC 95 35A 16 67,-2.4 67,-2.1 -2,-0.3 2,-0.4 -0.979 14.2-169.6-131.3 146.2 24.1 -6.2 9.5 29 81 A V E > +DC 94 34A 1 5,-2.0 5,-2.3 -2,-0.4 65,-0.2 -0.989 45.3 7.5-135.3 143.9 20.6 -5.3 8.3 30 82 A G T 5S- 0 0 6 63,-1.8 36,-0.1 -2,-0.4 4,-0.1 -0.048 88.3 -45.2 84.1 176.1 18.5 -6.7 5.5 31 83 A S T 5S+ 0 0 29 1,-0.1 36,-2.4 2,-0.1 37,-0.3 -0.976 131.4 29.9-133.6 114.8 18.8 -9.5 3.0 32 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.597 121.3-101.7 -68.0 160.3 21.4 -9.9 1.7 33 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.265 30.5-154.4 -58.4 131.3 23.1 -8.5 4.8 34 86 A Q E < -C 29 0A 31 -5,-2.3 -5,-2.0 -4,-0.1 2,-0.3 -0.945 17.3-135.7-108.0 117.4 24.2 -4.8 4.6 35 87 A T E +C 28 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.555 31.8 164.9 -79.0 135.1 27.1 -4.2 7.0 36 88 A L E -C 27 0A 3 -9,-2.7 -9,-2.9 -2,-0.3 2,-0.5 -0.989 35.9-123.5-146.4 150.1 27.0 -1.0 9.1 37 89 A N E -C 26 0A 4 -2,-0.3 88,-2.8 -11,-0.2 89,-0.8 -0.851 32.8-159.4 -96.8 132.1 28.8 0.3 12.2 38 90 A I E -Ce 25 126A 1 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.948 17.0-123.8-124.4 126.5 26.5 1.2 15.0 39 91 A L E -Ce 24 127A 12 87,-3.0 89,-3.3 -2,-0.5 2,-0.8 -0.400 25.8-132.6 -62.6 129.8 27.0 3.4 18.0 40 92 A V E + e 0 128A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.782 32.8 177.9 -88.3 112.6 26.3 1.5 21.3 41 93 A D E > + e 0 129A 14 87,-2.3 89,-2.5 -2,-0.8 3,-1.0 -0.892 27.0 177.1-126.2 106.8 24.0 3.8 23.3 42 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.4 1,-0.2 194,-0.2 0.499 81.2 70.8 -80.7 0.0 22.6 2.9 26.7 43 95 A G T 3 S+ 0 0 12 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.369 101.0 35.7 -96.7 2.5 21.0 6.3 26.9 44 96 A S < - 0 0 9 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.888 62.6-142.2-144.5 175.7 18.3 5.8 24.2 45 97 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.272 62.8 97.7-131.2 13.9 16.0 3.1 22.9 46 98 A N - 0 0 7 98,-0.1 83,-1.6 89,-0.1 2,-0.8 -0.842 58.2-144.6-107.5 141.9 15.8 3.4 19.1 47 99 A F E +F 128 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.924 37.5 166.2-100.3 111.6 17.7 1.4 16.5 48 100 A A E -Fg 127 109A 0 79,-2.1 79,-3.2 -2,-0.8 2,-0.3 -0.995 14.7-175.1-133.3 138.3 18.2 4.0 13.8 49 101 A V E -Fg 126 110A 0 60,-2.3 62,-2.8 -2,-0.4 77,-0.3 -0.969 37.1 -97.5-134.0 147.5 20.5 3.9 10.8 50 102 A G E + g 0 111A 1 75,-3.3 11,-3.1 -2,-0.3 62,-0.1 -0.419 40.7 173.3 -59.5 134.1 21.4 6.3 8.1 51 103 A A + 0 0 10 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.059 57.9 47.8-133.1 23.0 19.3 5.4 5.1 52 104 A A S S- 0 0 26 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.975 98.2 -74.0-159.1 151.7 20.1 8.2 2.7 53 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.141 52.0 170.9 -51.1 141.7 23.3 10.0 1.4 54 106 A H > - 0 0 52 3,-0.4 3,-2.2 1,-0.1 5,-0.1 -0.970 43.5-117.3-154.6 140.8 25.0 12.3 3.9 55 107 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.788 116.0 44.4 -48.3 -34.8 28.4 14.1 3.8 56 108 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.370 98.9 86.1 -95.6 4.2 29.6 12.2 6.9 57 109 A L < - 0 0 17 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.913 46.7-176.0-111.1 130.6 28.4 8.7 5.8 58 110 A H S S+ 0 0 157 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.523 80.5 8.6 -95.7 -9.6 30.4 6.4 3.5 59 111 A R - 0 0 93 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.973 67.4-174.7-161.9 161.5 27.6 3.9 3.4 60 112 A Y - 0 0 68 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.984 39.0 -73.9-159.5 165.0 23.9 3.6 4.5 61 113 A Y - 0 0 3 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.505 37.4-160.6 -68.4 120.6 20.9 1.3 4.7 62 114 A Q > - 0 0 87 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.823 8.1-175.8-109.1 90.4 19.4 0.7 1.3 63 115 A R G > S+ 0 0 43 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.809 79.7 62.1 -53.3 -38.7 15.8 -0.5 1.9 64 116 A Q G 3 S+ 0 0 201 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.658 101.4 54.4 -67.1 -14.6 15.1 -1.2 -1.8 65 117 A L G < S+ 0 0 104 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.386 91.0 87.1 -99.2 2.0 17.9 -3.7 -1.8 66 118 A S X - 0 0 10 -3,-1.6 3,-1.0 -4,-0.2 -36,-0.1 -0.912 56.5-165.0-107.8 119.6 16.6 -5.8 1.1 67 119 A S T 3 S+ 0 0 105 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.698 92.5 52.2 -71.9 -20.2 14.0 -8.5 0.2 68 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.343 79.6 125.3 -98.8 5.6 13.1 -8.8 3.9 69 121 A Y < - 0 0 58 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.428 40.8-166.3 -66.8 136.6 12.4 -5.0 4.4 70 122 A R E -H 91 0A 146 21,-2.3 21,-2.3 -2,-0.1 2,-0.4 -0.994 13.1-138.5-129.3 125.9 8.9 -4.2 5.8 71 123 A D E -H 90 0A 86 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.683 10.9-168.4 -85.6 129.4 7.5 -0.7 5.7 72 124 A L E - 0 0 72 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.436 32.4-134.7 -94.7 -0.3 5.6 0.4 8.8 73 125 A R E + 0 0 227 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.873 66.6 114.6 49.1 45.6 4.3 3.5 7.0 74 126 A K E -H 89 0A 100 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.998 53.8-146.2-146.1 138.6 5.1 5.7 9.9 75 127 A G E -H 88 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.536 10.5-160.8 -99.6 169.4 7.6 8.6 10.4 76 128 A V E -H 87 0A 11 11,-1.9 11,-2.7 -2,-0.2 2,-0.5 -0.980 6.6-161.3-152.6 137.1 9.5 9.5 13.5 77 129 A Y E -H 86 0A 111 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.984 7.7-176.4-123.3 123.0 11.3 12.7 14.7 78 130 A V E -H 85 0A 4 7,-2.8 7,-1.9 -2,-0.5 2,-0.3 -0.859 7.9-177.5-123.5 96.6 13.9 12.5 17.4 79 131 A P E +H 84 0A 66 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.708 5.2 178.2 -96.6 146.8 15.4 15.9 18.5 80 132 A Y E > -H 83 0A 77 3,-1.9 3,-1.7 -2,-0.3 -2,-0.0 -0.945 42.1-114.4-137.0 154.1 18.1 16.5 21.1 81 133 A T T 3 S+ 0 0 145 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.855 121.1 35.7 -59.8 -32.0 19.6 19.8 22.1 82 134 A Q T 3 S+ 0 0 138 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.026 131.6 6.0-110.2 26.5 22.9 18.5 20.6 83 135 A G E < -H 80 0A 4 -3,-1.7 -3,-1.9 2,-0.0 2,-0.3 -0.719 56.0-163.0 163.2 145.9 21.5 16.6 17.6 84 136 A K E +HI 79 115A 83 31,-2.2 31,-3.2 -5,-0.3 2,-0.3 -0.999 7.0 179.7-147.7 143.3 18.4 15.7 15.7 85 137 A W E -HI 78 114A 2 -7,-1.9 -7,-2.8 -2,-0.3 2,-0.4 -0.997 11.8-155.7-145.7 148.9 17.3 13.1 13.2 86 138 A E E +HI 77 113A 74 27,-3.5 26,-2.0 -2,-0.3 27,-1.7 -0.953 24.3 166.3-121.4 142.5 14.2 12.2 11.2 87 139 A G E -HI 76 111A 6 -11,-2.7 -11,-1.9 -2,-0.4 2,-0.5 -0.889 36.0-114.3-148.9 179.0 13.4 8.8 9.9 88 140 A E E -HI 75 110A 91 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.982 36.9-128.0-120.5 127.2 10.9 6.3 8.4 89 141 A L E +HI 74 109A 2 -15,-3.3 -17,-2.1 -2,-0.5 -15,-0.5 -0.473 44.5 128.2 -80.2 147.3 10.0 3.3 10.4 90 142 A G E -HI 71 108A 2 18,-1.2 18,-2.9 -19,-0.3 2,-0.3 -0.931 42.8-114.4-172.0-175.2 10.1 -0.3 9.2 91 143 A T E +HI 70 107A 14 -21,-2.3 -21,-2.3 -2,-0.3 2,-0.3 -0.933 30.6 158.2-136.8 161.4 11.5 -3.7 10.2 92 144 A D E - 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0 0 48 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.947 56.6-147.8-142.8 160.7 21.3 -15.4 15.8 103 155 A T E - I 0 95A 83 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.998 21.9-179.6-131.8 133.2 19.3 -13.2 13.4 104 156 A V E - I 0 94A 3 -10,-2.2 -10,-3.3 -2,-0.4 2,-0.7 -0.918 31.6-114.7-133.4 158.8 16.1 -11.5 14.5 105 157 A R E + I 0 93A 51 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.850 48.0 166.4 -95.4 121.6 13.5 -9.2 13.0 106 158 A A E - I 0 92A 3 -14,-2.3 -14,-1.7 -2,-0.7 2,-0.2 -0.868 39.8 -90.4-132.4 165.1 13.6 -5.8 14.6 107 159 A N E - I 0 91A 30 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.489 39.6-169.9 -74.1 143.6 12.4 -2.3 14.2 108 160 A I E - I 0 90A 3 -18,-2.9 -18,-1.2 -2,-0.2 2,-0.8 -0.989 17.2-148.9-139.7 126.9 14.6 0.1 12.2 109 161 A A E -gI 48 89A 1 -62,-2.4 -60,-2.3 -2,-0.4 2,-1.0 -0.871 18.1-146.6 -96.0 112.4 14.3 3.8 11.9 110 162 A A E -gI 49 88A 1 -22,-3.0 -22,-1.7 -2,-0.8 2,-0.4 -0.717 15.6-138.1 -82.8 103.4 15.7 4.7 8.4 111 163 A I E +gI 50 87A 4 -62,-2.8 -60,-2.6 -2,-1.0 -24,-0.3 -0.495 34.7 164.0 -68.5 117.2 17.2 8.1 8.9 112 164 A T E + 0 0 48 -26,-2.0 2,-0.3 -2,-0.4 -25,-0.2 0.585 67.6 23.4-107.0 -18.9 16.4 10.3 5.9 113 165 A E E + I 0 86A 120 -27,-1.7 -27,-3.5 2,-0.0 -1,-0.3 -0.993 66.8 166.5-149.0 144.7 17.2 13.7 7.5 114 166 A S E - 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