==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-JUL-02 1M4H . COMPND 2 MOLECULE: BETA-SECRETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.HONG,R.T.TURNER,G.KOELSCH,A.K.GHOSH,J.TANG . 794 4 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 533 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 226 28.5 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 . 86 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.1 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 6 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 . 10 6 6 4 6 8 1 1 0 0 1 1 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 43PA R 0 0 273 0, 0.0 185,-0.0 0, 0.0 190,-0.0 0.000 360.0 360.0 360.0 -47.1 3.6 59.5 35.7 2 44PA R - 0 0 201 1,-0.2 2,-0.7 2,-0.0 186,-0.2 0.954 360.0-174.4 -87.3 -72.3 4.8 61.3 32.6 3 45PA G - 0 0 9 184,-0.3 184,-0.2 1,-0.2 182,-0.2 -0.794 13.2-154.1 112.6 -89.5 7.7 59.5 30.9 4 46PA S + 0 0 71 -2,-0.7 -1,-0.2 182,-0.1 181,-0.1 0.886 60.9 100.3 82.5 46.0 8.9 61.8 28.0 5 47PA F >> + 0 0 67 179,-0.1 3,-1.8 1,-0.0 4,-1.1 -0.201 37.0 154.7-147.9 45.0 10.6 59.6 25.4 6 48PA V T 34 + 0 0 126 1,-0.3 -1,-0.0 2,-0.2 180,-0.0 0.688 63.2 62.6 -49.3 -34.5 7.7 59.3 22.9 7 1 A E T 34 S+ 0 0 87 1,-0.2 -1,-0.3 -3,-0.0 -2,-0.0 0.772 113.3 37.5 -68.1 -22.9 9.7 58.7 19.7 8 2 A M T X4 S+ 0 0 13 -3,-1.8 3,-1.2 171,-0.0 172,-0.7 0.656 89.1 108.0-100.7 -18.9 11.0 55.4 21.3 9 3 A V T 3< S+ 0 0 35 -4,-1.1 170,-0.1 1,-0.3 172,-0.0 -0.368 90.6 10.4 -62.0 137.3 7.8 54.3 23.1 10 4 A D T 3 S+ 0 0 79 149,-0.1 169,-0.3 1,-0.1 -1,-0.3 0.776 84.6 133.5 62.9 34.3 6.2 51.3 21.3 11 5 A N < + 0 0 17 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.377 48.7 85.0 -94.9 7.3 9.2 50.7 19.0 12 6 A L E -AB 22 178A 0 166,-2.1 165,-3.5 10,-0.1 166,-1.0 -0.798 51.3-174.6-111.5 153.6 9.3 46.9 19.6 13 7 A R E +A 21 0A 73 8,-1.7 8,-2.8 -2,-0.3 2,-0.3 -0.934 38.9 55.0-137.3 158.4 7.5 44.0 18.0 14 8 A G E -A 20 0A 6 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.763 63.1 -97.3 121.2-164.3 7.4 40.2 18.7 15 9 A K E >> -A 19 0A 58 4,-1.0 4,-2.1 -2,-0.3 3,-1.1 -0.965 37.0 -90.4-155.2 165.8 6.7 37.8 21.6 16 10 A S T 34 S+ 0 0 9 -2,-0.3 768,-0.3 1,-0.3 325,-0.2 0.850 120.0 50.4 -49.5 -44.6 8.5 35.8 24.3 17 11 A G T 34 S+ 0 0 2 1,-0.2 -1,-0.3 766,-0.1 221,-0.1 0.716 124.4 25.5 -71.5 -22.4 8.8 32.7 22.2 18 12 A Q T <4 S- 0 0 35 -3,-1.1 -2,-0.2 1,-0.1 -1,-0.2 0.406 113.2-109.6-120.1 -2.5 10.4 34.3 19.1 19 13 A G E < -A 15 0A 2 -4,-2.1 -4,-1.0 765,-0.1 2,-0.5 0.102 24.4 -87.0 91.6 156.0 12.0 37.4 20.6 20 14 A Y E -A 14 0A 1 17,-0.4 17,-3.5 215,-0.3 2,-0.3 -0.858 46.0-170.7-103.1 133.2 11.4 41.1 20.6 21 15 A Y E -AC 13 36A 2 -8,-2.8 -8,-1.7 -2,-0.5 2,-0.3 -0.873 13.7-152.5-127.1 160.4 13.0 43.1 17.8 22 16 A V E -AC 12 35A 2 13,-2.6 13,-3.2 -2,-0.3 2,-0.3 -0.921 28.9-106.1-128.2 153.3 13.6 46.7 16.9 23 17 A E E + C 0 34A 62 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.619 44.2 167.4 -82.6 134.7 13.9 48.4 13.4 24 18 A M E - C 0 33A 0 9,-2.9 9,-3.3 -2,-0.3 2,-0.4 -0.929 24.6-142.4-140.3 164.5 17.4 49.5 12.4 25 19 A T E -DC 92 32A 15 67,-2.2 67,-1.7 -2,-0.3 2,-0.3 -0.961 14.7-173.1-127.4 146.1 19.2 50.6 9.2 26 20 A V E > +DC 91 31A 0 5,-1.6 5,-1.9 -2,-0.4 65,-0.2 -0.996 45.6 12.9-138.4 145.0 22.8 49.8 8.2 27 21 A G T 5S- 0 0 6 63,-1.9 4,-0.2 -2,-0.3 36,-0.1 -0.050 88.7 -50.1 85.8 171.9 24.8 51.1 5.3 28 22 A S T 5S+ 0 0 32 2,-0.1 36,-2.8 1,-0.1 37,-0.3 -0.993 130.0 32.2-132.0 116.7 24.6 53.9 2.8 29 23 A P T 5S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.638 121.2-100.0 -68.5 163.2 22.0 54.2 1.5 30 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.224 31.2-156.0 -55.7 128.3 20.2 52.8 4.5 31 25 A Q E < -C 26 0A 31 -5,-1.9 -5,-1.6 -4,-0.2 2,-0.4 -0.940 17.9-134.1-108.9 118.3 19.2 49.1 4.5 32 26 A T E +C 25 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.571 32.6 168.7 -77.8 126.5 16.2 48.5 6.8 33 27 A L E -C 24 0A 2 -9,-3.3 -9,-2.9 -2,-0.4 2,-0.6 -0.990 34.4-126.3-139.8 147.1 16.5 45.4 9.1 34 28 A N E -C 23 0A 2 -2,-0.3 88,-3.5 -11,-0.2 89,-0.9 -0.835 30.9-162.9 -94.6 124.2 14.7 43.9 12.1 35 29 A I E -Ce 22 123A 0 -13,-3.2 -13,-2.6 -2,-0.6 89,-0.2 -0.945 16.2-128.1-120.7 122.1 17.0 43.3 14.9 36 30 A L E -Ce 21 124A 0 87,-2.6 89,-2.9 -2,-0.5 2,-0.8 -0.364 23.8-128.2 -63.3 131.0 16.4 41.1 18.0 37 31 A V E + e 0 125A 0 -17,-3.5 2,-0.5 87,-0.2 -17,-0.4 -0.768 36.2 174.5 -86.7 114.9 17.1 42.8 21.2 38 32 A D E > + e 0 126A 0 87,-2.0 89,-2.0 -2,-0.8 3,-1.0 -0.866 23.9 175.9-127.8 100.6 19.4 40.5 23.2 39 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.513 76.9 74.6 -78.8 -0.2 20.9 41.5 26.5 40 34 A G T 3 S+ 0 0 0 164,-0.1 747,-2.3 88,-0.1 2,-0.3 0.300 99.8 35.1 -94.2 8.3 22.5 38.1 26.8 41 35 A S < - 0 0 0 -3,-1.0 87,-3.0 745,-0.2 92,-0.1 -0.924 63.5-140.4-149.1 173.7 25.3 38.6 24.3 42 36 A S + 0 0 2 90,-0.3 2,-0.5 -2,-0.3 100,-0.2 0.182 64.9 99.9-128.2 15.9 27.5 41.4 23.0 43 37 A N - 0 0 3 98,-0.1 83,-0.8 89,-0.1 2,-0.7 -0.905 54.5-151.8-110.9 132.6 27.7 41.0 19.2 44 38 A F E +F 125 0A 8 -2,-0.5 62,-2.1 81,-0.2 2,-0.3 -0.895 36.3 157.7 -95.9 117.6 25.8 43.0 16.7 45 39 A A E -Fg 124 106A 0 79,-1.9 79,-2.5 -2,-0.7 2,-0.3 -0.970 22.4-164.5-142.0 157.7 25.3 40.7 13.6 46 40 A V E -Fg 123 107A 0 60,-2.5 62,-3.0 -2,-0.3 77,-0.3 -0.999 35.6 -96.0-145.6 146.3 23.0 40.4 10.7 47 41 A G E - g 0 108A 2 75,-3.1 11,-2.7 -2,-0.3 62,-0.1 -0.380 36.9-176.4 -56.2 131.5 22.1 37.8 8.1 48 42 A A + 0 0 14 60,-2.5 -1,-0.2 9,-0.2 12,-0.1 0.125 60.9 37.8-120.2 19.8 24.2 38.8 5.1 49 43 A A S S- 0 0 39 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.983 97.9 -67.8-162.4 157.4 22.9 36.2 2.6 50 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.129 49.9 171.0 -51.9 141.9 19.7 34.4 1.6 51 45 A H > - 0 0 57 3,-0.5 3,-2.3 1,-0.1 -4,-0.0 -0.974 43.8-116.4-152.4 142.4 18.2 32.0 4.1 52 46 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.808 117.1 45.5 -50.8 -34.2 14.8 30.2 4.0 53 47 A F T 3 S+ 0 0 85 64,-0.1 2,-0.5 -3,-0.0 66,-0.3 0.228 99.1 86.8 -96.9 14.5 13.7 32.1 7.2 54 48 A L < - 0 0 16 -3,-2.3 -3,-0.5 1,-0.1 3,-0.1 -0.962 48.1-174.5-120.6 125.3 14.9 35.5 6.0 55 49 A H S S+ 0 0 131 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.773 80.5 1.7 -82.7 -29.1 12.8 37.9 3.9 56 50 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.917 66.8-172.0-149.0 172.0 15.8 40.3 3.6 57 51 A Y - 0 0 73 -2,-0.3 -9,-0.2 -9,-0.1 2,-0.2 -0.985 36.6 -73.1-166.1 162.8 19.4 40.6 4.6 58 52 A Y - 0 0 3 -11,-2.7 2,-0.6 -2,-0.3 -31,-0.1 -0.444 34.9-163.0 -68.1 129.7 22.5 42.9 4.7 59 53 A Q > - 0 0 85 -2,-0.2 3,-2.1 1,-0.1 4,-0.2 -0.813 7.7-177.1-118.3 89.4 24.2 43.6 1.4 60 54 A R G > S+ 0 0 47 -2,-0.6 3,-2.0 1,-0.3 6,-0.3 0.822 80.3 64.0 -54.3 -39.6 27.7 45.0 2.0 61 55 A Q G 3 S+ 0 0 202 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.670 102.5 52.8 -60.6 -16.9 28.4 45.4 -1.7 62 56 A L G < S+ 0 0 100 -3,-2.1 2,-0.6 -33,-0.0 -1,-0.3 0.415 91.2 86.6 -99.9 1.1 25.6 48.0 -1.8 63 57 A S X - 0 0 10 -3,-2.0 3,-0.9 -4,-0.2 -36,-0.1 -0.905 56.4-164.6-107.4 120.1 26.8 50.1 1.1 64 58 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -4,-0.0 0.716 91.8 49.8 -72.1 -21.9 29.3 52.9 0.3 65 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.414 81.5 123.6 -98.5 2.6 30.3 53.3 3.9 66 60 A Y < - 0 0 53 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.358 43.0-163.2 -64.8 142.5 30.9 49.6 4.6 67 61 A R E -H 88 0A 146 21,-2.7 21,-2.5 -2,-0.0 2,-0.5 -0.996 11.2-139.7-132.1 126.6 34.4 48.7 5.9 68 62 A D E -H 87 0A 86 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.751 10.6-168.8 -90.2 119.8 35.8 45.2 5.8 69 63 A L E - 0 0 68 17,-1.6 18,-0.2 -2,-0.5 -1,-0.1 0.428 33.1-134.9 -85.0 1.6 37.8 44.1 8.9 70 64 A R E + 0 0 214 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.901 65.5 116.4 45.4 51.4 39.0 41.0 7.0 71 65 A K E -H 86 0A 93 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.954 56.1-141.2-152.1 129.5 38.3 38.8 10.0 72 66 A G E -H 85 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.356 17.2-162.2 -82.8 168.7 35.9 35.9 10.6 73 67 A V E -H 84 0A 9 11,-1.7 11,-2.1 -2,-0.1 2,-0.4 -0.990 8.7-155.3-151.9 144.9 34.0 35.4 13.8 74 68 A Y E -H 83 0A 93 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.992 11.0-173.5-125.3 131.0 32.2 32.4 15.4 75 69 A V E -H 82 0A 0 7,-2.4 7,-1.6 -2,-0.4 2,-0.4 -0.922 1.7-173.4-129.9 110.6 29.4 32.9 18.0 76 70 A P E -H 81 0A 7 0, 0.0 712,-2.5 0, 0.0 2,-0.2 -0.807 6.3-171.2-102.3 144.7 27.8 30.1 19.9 77 71 A Y B -N 787 0B 5 3,-2.4 3,-0.3 -2,-0.4 710,-0.3 -0.726 47.2 -88.7-121.0 174.0 24.7 30.6 22.2 78 72 A T S S+ 0 0 50 708,-2.3 2,-0.4 1,-0.3 708,-0.2 0.914 123.8 12.9 -50.5 -41.7 22.9 28.3 24.7 79 73 A Q S S+ 0 0 94 706,-2.2 706,-0.4 707,-0.2 -1,-0.3 -0.956 124.5 13.1-140.9 122.0 20.9 27.3 21.6 80 74 A G - 0 0 11 -2,-0.4 -3,-2.4 -3,-0.3 2,-0.3 -0.095 59.2-156.9 101.6 157.5 21.9 28.1 18.1 81 75 A K E -HI 76 112A 84 31,-2.0 31,-3.3 -5,-0.2 2,-0.3 -0.982 5.9-166.8-164.0 162.3 25.1 29.4 16.5 82 76 A W E -HI 75 111A 3 -7,-1.6 -7,-2.4 -2,-0.3 2,-0.4 -0.971 13.1-144.0-152.5 167.9 26.5 31.3 13.5 83 77 A E E +HI 74 110A 88 27,-3.3 26,-2.3 -2,-0.3 27,-1.9 -0.983 32.3 149.4-132.8 141.5 29.6 32.3 11.6 84 78 A G E -HI 73 108A 3 -11,-2.1 -11,-1.7 -2,-0.4 2,-0.5 -0.884 41.7 -89.2-156.7-170.8 30.2 35.5 9.8 85 79 A E E -HI 72 107A 82 22,-2.3 22,-3.1 -2,-0.3 -13,-0.2 -0.958 35.9-128.2-120.3 127.3 32.5 38.2 8.6 86 80 A L E +HI 71 106A 1 -15,-3.1 -17,-1.6 -2,-0.5 -15,-0.5 -0.427 44.4 131.0 -73.7 143.1 33.5 41.2 10.6 87 81 A G E -HI 68 105A 1 18,-1.3 18,-3.5 -19,-0.3 2,-0.3 -0.928 42.3-119.7-169.0-178.1 33.3 44.8 9.3 88 82 A T E +HI 67 104A 16 -21,-2.5 -21,-2.7 -2,-0.3 2,-0.3 -0.931 30.2 158.7-135.6 160.9 31.9 48.2 10.3 89 83 A D E - I 0 103A 0 14,-1.4 14,-2.0 -2,-0.3 2,-0.3 -0.959 47.8 -74.9-170.3 166.3 29.3 50.5 8.8 90 84 A L E - I 0 102A 52 -2,-0.3 -63,-1.9 12,-0.2 2,-0.3 -0.569 48.8-166.3 -75.9 138.2 27.0 53.4 9.7 91 85 A V E +DI 26 101A 2 10,-2.9 10,-2.1 -2,-0.3 2,-0.3 -0.961 10.8 175.7-129.4 144.4 24.0 52.4 11.8 92 86 A S E -D 25 0A 29 -67,-1.7 -67,-2.2 -2,-0.3 8,-0.1 -0.937 23.3-142.1-140.6 163.5 20.8 54.2 12.8 93 87 A I > - 0 0 10 6,-0.5 3,-1.4 4,-0.4 -69,-0.2 -0.917 10.1-156.7-132.5 100.5 17.6 53.4 14.7 94 88 A P T 3 S+ 0 0 43 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.887 96.1 36.0 -43.7 -53.0 14.5 55.0 13.1 95 89 A H T 3 S+ 0 0 89 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.431 114.0 71.7-102.4 58.7 12.5 54.9 16.3 96 90 A G S < S- 0 0 2 -3,-1.4 85,-0.1 -2,-0.7 -87,-0.0 -0.703 101.2 -37.1-146.7-164.7 15.5 55.6 18.6 97 91 A P - 0 0 22 0, 0.0 2,-1.4 0, 0.0 -4,-0.4 -0.203 65.4-109.8 -60.3 159.8 17.7 58.7 19.3 98 92 A N S S+ 0 0 129 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.589 80.1 105.4 -97.3 77.2 18.4 60.8 16.2 99 93 A V - 0 0 47 -2,-1.4 -6,-0.5 -6,-0.2 2,-0.4 -0.940 55.3-146.3-144.7 161.5 22.0 59.9 15.8 100 94 A T - 0 0 79 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.993 21.6-179.7-131.6 135.6 24.1 57.7 13.4 101 95 A V E - 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