==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-APR-10 3MSL . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.SMITH,J.MADDEN,J.BARKER . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16855.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 67.9 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 . 107 28.4 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 . 0 0.0 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 . 50 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 2 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 . 4 4 2 2 4 3 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 -1 A F >> 0 0 96 0, 0.0 3,-1.2 0, 0.0 4,-1.0 0.000 360.0 360.0 360.0 -18.1 14.6 -25.7 -15.5 2 0 A V T 34 + 0 0 128 1,-0.3 3,-0.1 2,-0.2 171,-0.0 0.784 360.0 55.2 -61.6 -28.6 17.9 -26.2 -17.4 3 1 A E T 34 S+ 0 0 103 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.695 107.8 49.7 -77.2 -19.4 19.8 -24.3 -14.7 4 2 A M T X4 S+ 0 0 7 -3,-1.2 3,-1.1 162,-0.0 163,-0.8 0.593 86.1 104.5 -94.3 -15.8 18.4 -26.7 -12.1 5 3 A V T 3< S+ 0 0 50 -4,-1.0 161,-0.2 1,-0.2 -3,-0.0 -0.492 89.4 13.0 -66.9 134.5 19.4 -29.9 -14.0 6 4 A D T 3 S+ 0 0 87 -2,-0.2 -1,-0.2 149,-0.1 160,-0.2 0.788 83.6 132.1 68.8 32.1 22.4 -31.6 -12.5 7 5 A N < + 0 0 16 -3,-1.1 12,-0.6 84,-0.1 2,-0.4 0.445 50.1 85.3 -90.5 -1.4 22.4 -29.5 -9.3 8 6 A L E +AB 18 165A 0 157,-2.4 157,-1.5 10,-0.1 2,-0.3 -0.848 50.4 165.5-106.8 138.8 22.8 -32.6 -7.1 9 7 A R E +AB 17 164A 95 8,-1.9 8,-3.1 -2,-0.4 2,-0.3 -0.872 6.9 134.8-137.3 170.4 26.0 -34.3 -6.1 10 8 A G E - B 0 163A 3 153,-1.1 153,-2.6 -2,-0.3 2,-0.3 -0.953 45.3 -89.3 169.7 178.0 27.2 -36.9 -3.6 11 9 A K E >> - B 0 162A 106 4,-0.4 3,-2.1 -2,-0.3 4,-0.5 -0.803 60.0 -78.0-108.6 158.2 29.3 -39.9 -2.8 12 10 A S T 34 S- 0 0 35 149,-2.4 150,-0.1 -2,-0.3 -1,-0.0 -0.369 115.8 -1.7 -61.6 115.5 27.9 -43.5 -3.0 13 11 A G T 34 S+ 0 0 38 -2,-0.3 -1,-0.3 211,-0.1 212,-0.1 0.413 112.5 91.9 86.0 0.2 25.8 -44.3 0.1 14 12 A Q T <4 S- 0 0 46 -3,-2.1 -2,-0.2 1,-0.3 98,-0.1 0.373 90.7-114.2-107.5 1.1 26.4 -40.9 1.6 15 13 A G < - 0 0 20 -4,-0.5 2,-0.5 -5,-0.1 -4,-0.4 -0.247 29.3 -68.2 98.5 177.7 23.3 -39.1 0.1 16 14 A Y - 0 0 9 17,-0.4 17,-3.4 206,-0.3 2,-0.3 -0.952 45.5-168.0-113.7 126.4 22.5 -36.4 -2.4 17 15 A Y E -AC 9 32A 33 -8,-3.1 -8,-1.9 -2,-0.5 2,-0.3 -0.857 8.6-155.0-116.3 150.9 23.3 -32.7 -1.6 18 16 A V E -AC 8 31A 1 13,-2.7 13,-2.6 -2,-0.3 2,-0.3 -0.901 28.2-109.1-117.1 148.1 22.3 -29.4 -3.2 19 17 A E E + C 0 30A 68 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.633 43.5 173.0 -77.0 132.1 24.2 -26.1 -3.0 20 18 A M E - C 0 29A 0 9,-2.7 9,-3.1 -2,-0.3 2,-0.4 -0.971 22.9-143.4-137.7 152.3 22.5 -23.5 -0.8 21 19 A T E -DC 88 28A 19 67,-2.9 67,-2.2 -2,-0.3 2,-0.4 -0.971 16.9-172.3-119.7 134.1 23.4 -20.0 0.5 22 20 A V E > +DC 87 27A 0 5,-2.0 5,-1.8 -2,-0.4 65,-0.2 -0.976 41.2 0.2-127.4 137.4 22.4 -18.6 3.9 23 21 A G T 5S- 0 0 8 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 -0.049 87.9 -42.5 89.2 175.6 22.7 -15.2 5.5 24 22 A S T 5S+ 0 0 33 1,-0.2 36,-2.6 2,-0.1 37,-0.3 -0.964 131.0 29.9-129.9 113.8 24.1 -11.8 4.6 25 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.549 119.6-101.1 -71.6 160.3 26.6 -11.9 3.1 26 24 A P T 5 - 0 0 93 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.234 30.5-156.7 -59.1 129.5 25.9 -15.3 1.5 27 25 A Q E < -C 22 0A 34 -5,-1.8 -5,-2.0 -4,-0.1 2,-0.4 -0.949 16.1-137.0-106.8 117.7 27.5 -18.4 3.1 28 26 A T E +C 21 0A 73 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.604 31.3 170.5 -80.4 126.7 27.8 -21.3 0.6 29 27 A L E -C 20 0A 3 -9,-3.1 -9,-2.7 -2,-0.4 2,-0.6 -0.983 34.9-127.9-137.9 146.7 26.9 -24.7 2.1 30 28 A N E -C 19 0A 19 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.864 33.3-167.9 -93.9 123.0 26.3 -28.2 0.8 31 29 A I E -Ce 18 119A 0 -13,-2.6 -13,-2.7 -2,-0.6 89,-0.3 -0.951 21.1-119.7-125.1 124.4 22.9 -29.5 2.1 32 30 A L E -Ce 17 120A 18 87,-3.5 89,-3.7 -2,-0.5 2,-0.6 -0.390 23.9-129.8 -63.6 125.9 21.5 -33.0 2.1 33 31 A V E + e 0 121A 0 -17,-3.4 2,-0.4 87,-0.2 -17,-0.4 -0.703 37.2 176.0 -77.3 116.7 18.3 -33.4 0.2 34 32 A D E > + e 0 122A 20 87,-1.8 89,-2.8 -2,-0.6 3,-0.7 -0.906 29.7 174.6-138.1 104.9 16.0 -35.3 2.6 35 33 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.5 1,-0.2 185,-0.2 0.399 80.4 71.9 -84.3 1.9 12.3 -36.1 2.0 36 34 A G T 3 S+ 0 0 15 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.344 100.0 37.7-100.7 3.9 12.4 -38.1 5.3 37 35 A S < - 0 0 25 -3,-0.7 87,-2.8 84,-0.2 92,-0.1 -0.862 61.8-143.9-143.6 179.1 12.5 -35.1 7.7 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.310 63.3 96.6-134.5 6.6 11.1 -31.6 8.0 39 37 A N - 0 0 9 89,-0.1 83,-1.1 98,-0.1 2,-1.1 -0.847 61.9-141.2-105.2 137.3 13.9 -29.4 9.6 40 38 A F E +F 121 0A 9 -2,-0.4 62,-3.0 81,-0.2 2,-0.5 -0.822 41.8 168.6 -87.4 94.9 16.3 -27.1 7.8 41 39 A A E -Fg 120 102A 0 79,-1.4 79,-2.4 -2,-1.1 2,-0.4 -0.955 11.2-179.1-121.6 118.2 19.2 -28.0 10.2 42 40 A V E -Fg 119 103A 0 60,-1.7 62,-2.8 -2,-0.5 77,-0.3 -0.896 36.0-101.7-119.7 144.1 22.8 -27.0 9.4 43 41 A G E + g 0 104A 1 75,-3.0 11,-3.2 -2,-0.4 62,-0.1 -0.434 37.8 174.3 -58.4 129.2 26.1 -27.6 11.3 44 42 A A + 0 0 10 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.197 57.2 60.3-126.7 11.4 27.0 -24.4 13.1 45 43 A A S S- 0 0 31 59,-0.3 2,-2.5 10,-0.1 5,-0.1 -0.963 95.8 -94.9-138.8 153.7 30.1 -25.5 15.0 46 44 A P + 0 0 92 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.350 48.2 174.3 -75.6 67.2 33.5 -26.9 13.9 47 45 A H > - 0 0 56 -2,-2.5 3,-2.0 1,-0.1 59,-0.0 -0.556 40.8-120.3 -65.0 134.6 32.7 -30.6 14.1 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.680 108.2 60.1 -58.1 -21.6 35.9 -32.3 12.7 49 47 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 69,-0.0 2,-0.3 0.698 88.3 95.8 -76.1 -20.0 33.9 -34.1 9.9 50 48 A L < - 0 0 25 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.536 52.1-167.1 -88.6 135.9 32.7 -30.8 8.3 51 49 A H S S+ 0 0 112 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.879 83.8 5.1 -73.9 -44.9 34.2 -28.9 5.4 52 50 A R - 0 0 80 -22,-0.1 2,-0.3 64,-0.0 -1,-0.2 -0.834 65.7-167.4-133.5 166.5 32.1 -25.9 6.2 53 51 A Y - 0 0 79 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.970 31.9 -96.6-157.1 155.6 29.6 -24.7 8.8 54 52 A Y - 0 0 0 -11,-3.2 2,-0.9 -2,-0.3 -31,-0.1 -0.543 25.9-154.5 -76.3 125.7 27.1 -21.9 9.3 55 53 A Q > - 0 0 90 -2,-0.3 3,-1.2 1,-0.2 4,-0.4 -0.823 9.1-173.1-103.9 92.4 28.3 -18.9 11.2 56 54 A R G > S+ 0 0 68 -2,-0.9 3,-1.3 1,-0.2 6,-0.2 0.859 79.9 54.4 -44.1 -50.3 25.1 -17.4 12.7 57 55 A Q G 3 S+ 0 0 192 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.676 98.8 59.6 -70.9 -20.1 26.9 -14.3 14.1 58 56 A L G < S+ 0 0 108 -3,-1.2 2,-0.5 2,-0.0 -1,-0.3 0.503 88.8 88.1 -88.3 -4.2 28.5 -13.2 10.8 59 57 A S X - 0 0 9 -3,-1.3 3,-0.8 -4,-0.4 -36,-0.1 -0.860 60.2-162.1-100.2 122.9 25.1 -12.8 9.1 60 58 A S T 3 S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.5 -3,-0.0 0.603 91.9 53.2 -78.0 -12.8 23.4 -9.4 9.5 61 59 A T T 3 S+ 0 0 32 -37,-0.3 2,-0.3 25,-0.1 -1,-0.2 0.361 81.8 114.9-103.3 2.6 20.0 -10.9 8.5 62 60 A Y < - 0 0 37 -3,-0.8 2,-0.5 -6,-0.2 23,-0.2 -0.561 48.4-162.0 -74.9 135.1 20.1 -13.7 11.1 63 61 A R E -H 84 0A 150 21,-2.8 21,-2.0 -2,-0.3 2,-0.5 -0.977 13.4-137.0-123.9 120.1 17.4 -13.6 13.8 64 62 A D E -H 83 0A 67 -2,-0.5 19,-0.2 19,-0.2 18,-0.0 -0.615 7.2-161.2 -75.1 121.5 17.7 -15.5 17.0 65 63 A L E - 0 0 80 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.525 30.3-132.2 -81.3 -5.1 14.4 -17.2 18.0 66 64 A R E S+ 0 0 194 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.890 71.1 100.3 56.0 44.4 15.6 -17.6 21.6 67 65 A K E - 0 0 108 15,-0.4 15,-2.3 2,-0.0 -2,-0.2 -0.958 61.3-136.0-157.1 138.8 14.5 -21.2 21.8 68 66 A G E -H 81 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.398 8.5-146.9 -91.5 170.6 16.4 -24.5 21.5 69 67 A V E -H 80 0A 8 11,-1.7 11,-1.7 -2,-0.1 2,-0.5 -0.996 7.0-168.4-140.8 135.2 15.6 -27.8 19.7 70 68 A Y E -H 79 0A 135 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.960 6.3-178.6-129.4 111.2 16.5 -31.3 20.7 71 69 A V E +H 78 0A 17 7,-2.5 7,-1.6 -2,-0.5 2,-0.3 -0.855 4.7 179.1-117.6 98.2 16.0 -34.1 18.2 72 70 A P E +H 77 0A 71 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.677 8.8 158.0 -94.1 151.1 16.9 -37.7 19.3 73 71 A Y - 0 0 93 3,-2.3 5,-0.0 -2,-0.3 0, 0.0 -0.415 54.6 -51.4-140.8-144.8 16.5 -40.7 17.2 74 72 A T S S+ 0 0 134 -2,-0.2 -1,-0.0 1,-0.1 0, 0.0 0.992 123.4 9.0 -72.1 -77.7 18.1 -44.0 17.4 75 73 A Q S S+ 0 0 143 34,-0.2 2,-0.2 -3,-0.0 -1,-0.1 0.642 131.4 9.1 -90.0 -4.6 21.9 -44.1 17.7 76 74 A G - 0 0 12 33,-0.1 -3,-2.3 34,-0.0 2,-0.3 -0.654 55.6-133.0-151.6-164.0 22.0 -40.3 18.2 77 75 A K E -HI 72 108A 31 31,-0.9 31,-2.6 -5,-0.3 2,-0.4 -0.942 13.3-154.2-154.1 156.0 20.5 -36.8 18.8 78 76 A W E +HI 71 107A 12 -7,-1.6 -7,-2.5 -2,-0.3 2,-0.3 -0.975 22.4 176.7-129.6 145.5 21.3 -33.5 17.0 79 77 A E E +HI 70 106A 47 27,-2.7 26,-2.0 -2,-0.4 27,-1.6 -0.976 10.8 119.7-144.8 158.9 20.7 -30.2 18.8 80 78 A G E -HI 69 104A 8 -11,-1.7 -11,-1.7 24,-0.3 2,-0.4 -0.972 52.6 -45.8 176.3-160.0 21.0 -26.5 18.4 81 79 A E E -HI 68 103A 46 22,-2.0 22,-2.9 -2,-0.3 2,-0.2 -0.866 43.3-132.9-108.2 132.1 19.5 -23.0 18.3 82 80 A L E + I 0 102A 5 -15,-2.3 -17,-2.0 -2,-0.4 -16,-0.5 -0.583 43.0 133.3 -81.1 142.7 16.4 -22.0 16.4 83 81 A G E -HI 64 101A 0 18,-1.3 18,-3.5 -2,-0.2 2,-0.3 -0.962 43.9-111.8-168.8 178.4 16.4 -18.9 14.2 84 82 A T E +HI 63 100A 20 -21,-2.0 -21,-2.8 -2,-0.3 2,-0.3 -0.956 32.8 158.9-127.4 150.1 15.6 -17.4 10.8 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.2 -2,-0.3 2,-0.4 -0.969 46.9 -78.8-158.1 168.1 17.8 -16.1 8.0 86 84 A L E - I 0 98A 54 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.636 50.0-174.0 -77.6 124.5 17.8 -15.4 4.2 87 85 A V E +DI 22 97A 1 10,-3.1 10,-2.3 -2,-0.4 2,-0.3 -0.954 10.0 168.2-124.7 138.2 18.2 -18.6 2.1 88 86 A S E -D 21 0A 33 -67,-2.2 -67,-2.9 -2,-0.4 8,-0.1 -0.964 29.2-133.6-141.9 162.0 18.6 -19.1 -1.6 89 87 A I > - 0 0 10 4,-0.5 3,-1.7 6,-0.4 6,-0.2 -0.949 11.0-156.2-119.5 107.5 19.5 -22.0 -3.9 90 88 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.852 97.9 37.6 -49.9 -45.7 22.1 -21.0 -6.6 91 89 A H T 3 S+ 0 0 92 -72,-0.4 76,-0.2 -84,-0.1 -84,-0.1 -0.358 115.3 68.0-104.2 49.2 21.0 -23.7 -9.0 92 90 A G S < S- 0 0 4 -3,-1.7 2,-0.1 1,-0.2 -89,-0.1 -0.516 101.1 -31.1-135.5-154.7 17.3 -23.3 -8.1 93 91 A P - 0 0 19 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.394 64.7-109.0 -67.2 149.2 14.6 -20.7 -8.6 94 92 A N S S+ 0 0 168 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.471 81.4 105.9 -81.1 69.7 15.9 -17.0 -8.7 95 93 A V - 0 0 44 -2,-2.1 -6,-0.4 -6,-0.2 2,-0.4 -0.935 57.2-143.3-141.7 161.9 14.3 -16.1 -5.3 96 94 A T - 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