==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-07 2VKM . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.HONG,J.TANG,A.K.GHOSH . 1556 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1055 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 436 28.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 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 . 5 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 . 183 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 162 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 12 4 0 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 11 15 10 8 12 16 1 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 45PA G 0 0 51 0, 0.0 184,-1.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -52.8 4.9 3.3 60.0 2 46PA S + 0 0 90 182,-0.2 3,-0.1 183,-0.1 182,-0.1 -0.903 360.0 153.7-127.8 104.6 6.6 -0.1 60.3 3 47PA F >> + 0 0 54 -2,-0.5 3,-2.7 1,-0.1 4,-1.0 -0.358 14.8 160.9-119.7 46.1 5.0 -3.1 58.6 4 48PA V T 34 + 0 0 101 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.734 65.6 69.0 -38.7 -35.2 8.3 -4.8 58.2 5 1 A E T 34 S+ 0 0 120 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.862 107.8 35.6 -56.6 -38.8 6.4 -8.1 57.8 6 2 A M T X4 S+ 0 0 3 -3,-2.7 3,-1.5 174,-0.1 172,-0.6 0.605 88.7 114.8 -91.9 -15.7 5.1 -6.9 54.4 7 3 A V T 3< S+ 0 0 33 -4,-1.0 170,-0.1 1,-0.3 -5,-0.0 -0.316 87.2 11.5 -56.7 137.6 8.2 -5.0 53.2 8 4 A D T 3 S+ 0 0 83 1,-0.1 -1,-0.3 149,-0.1 169,-0.2 0.744 84.3 135.2 63.5 28.6 9.7 -6.7 50.2 9 5 A N < + 0 0 16 -3,-1.5 12,-0.6 84,-0.1 2,-0.3 0.320 48.6 84.6 -90.2 11.1 6.7 -9.0 49.6 10 6 A L E -AB 20 176A 0 166,-2.3 165,-3.3 10,-0.1 166,-1.0 -0.822 54.1-169.6-113.3 154.4 6.6 -8.4 45.8 11 7 A R E +A 19 0A 76 8,-2.0 8,-2.6 164,-0.3 163,-0.1 -0.913 50.3 82.6-135.6 161.9 8.4 -10.0 42.9 12 8 A G > + 0 0 1 158,-0.5 3,-2.8 161,-0.4 5,-0.3 0.526 40.2 165.2 117.4 19.5 8.8 -9.2 39.2 13 9 A K T 3 S+ 0 0 56 160,-0.3 148,-0.6 157,-0.3 5,-0.1 0.729 87.2 7.7 -34.7 -42.1 11.6 -6.6 39.3 14 10 A S T 3 S+ 0 0 31 146,-0.2 151,-0.5 147,-0.1 -1,-0.3 -0.280 116.9 94.5-139.8 47.8 12.3 -6.9 35.6 15 11 A G S < S- 0 0 20 -3,-2.8 2,-0.8 2,-0.1 102,-0.1 -0.301 91.2 -73.7-118.1-155.9 9.5 -9.1 34.6 16 12 A Q S S- 0 0 92 1,-0.2 103,-0.1 -2,-0.1 98,-0.1 -0.665 101.4 -14.5-108.8 75.1 6.0 -8.7 33.2 17 13 A G S S- 0 0 21 -2,-0.8 2,-0.5 -5,-0.3 -1,-0.2 -0.025 72.7 -95.7 112.2 146.3 4.2 -7.4 36.2 18 14 A Y - 0 0 11 215,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.842 45.8-175.4 -99.2 130.1 4.6 -7.1 39.9 19 15 A Y E -AC 11 34A 2 -8,-2.6 -8,-2.0 -2,-0.5 2,-0.3 -0.895 18.4-152.7-130.7 157.0 3.0 -9.9 41.9 20 16 A V E -AC 10 33A 0 13,-2.6 13,-3.1 -2,-0.3 2,-0.3 -0.889 31.9-105.0-122.2 151.5 2.4 -11.0 45.5 21 17 A E E + C 0 32A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.608 44.8 168.9 -79.3 136.9 1.9 -14.5 47.0 22 18 A M E - C 0 31A 0 9,-2.9 9,-3.2 -2,-0.3 2,-0.4 -0.933 22.9-147.4-139.2 159.7 -1.6 -15.4 47.9 23 19 A T E -DC 90 30A 18 67,-2.2 67,-2.3 -2,-0.3 2,-0.4 -0.986 13.9-167.7-128.3 142.3 -3.3 -18.7 48.8 24 20 A V E > +DC 89 29A 0 5,-2.1 5,-2.0 -2,-0.4 65,-0.2 -0.977 45.0 6.1-130.3 146.8 -6.9 -19.5 48.0 25 21 A G T 5S- 0 0 6 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 -0.041 90.6 -42.6 81.1 177.9 -9.2 -22.3 49.2 26 22 A S T 5S+ 0 0 32 2,-0.1 36,-2.5 1,-0.0 37,-0.3 -0.989 129.7 30.9-134.6 120.0 -8.9 -25.0 51.9 27 23 A P T 5S- 0 0 99 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.626 120.9 -99.0 -63.6 161.4 -6.3 -26.5 52.2 28 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.286 33.4-155.7 -58.2 129.1 -4.5 -23.3 51.0 29 25 A Q E < -C 24 0A 30 -5,-2.0 -5,-2.1 -4,-0.1 2,-0.2 -0.943 19.1-133.4-106.5 115.4 -3.6 -23.4 47.2 30 26 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.490 32.9 166.0 -75.5 136.6 -0.6 -21.1 46.6 31 27 A L E -C 22 0A 3 -9,-3.2 -9,-2.9 -2,-0.2 2,-0.5 -0.994 35.7-126.0-148.2 146.5 -0.7 -18.7 43.7 32 28 A N E -C 21 0A 2 -2,-0.3 88,-2.8 -11,-0.2 89,-1.2 -0.852 32.0-159.7 -93.8 126.2 1.3 -15.6 42.6 33 29 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.3 -0.944 15.1-127.3-118.5 124.7 -1.1 -12.7 42.0 34 30 A L E -Ce 19 122A 13 87,-2.8 89,-3.3 -2,-0.5 2,-0.7 -0.433 24.7-129.2 -64.8 129.8 -0.5 -9.6 39.8 35 31 A V E + e 0 123A 1 -17,-2.9 2,-0.5 -2,-0.2 -17,-0.3 -0.758 33.6 178.0 -86.5 114.4 -1.1 -6.4 41.7 36 32 A D E > + e 0 124A 7 87,-2.3 89,-2.7 -2,-0.7 3,-1.0 -0.870 25.6 172.9-126.8 100.8 -3.4 -4.3 39.6 37 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.476 78.3 75.1 -80.5 2.0 -4.7 -0.9 40.7 38 34 A G T 3 S+ 0 0 9 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.483 101.7 24.2 -92.1 -2.2 -6.1 -0.5 37.2 39 35 A S < - 0 0 12 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.862 64.3-133.9-147.9-177.6 -9.1 -2.9 37.5 40 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.276 63.8 101.2-133.8 14.5 -11.4 -4.4 40.2 41 37 A N - 0 0 4 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.855 56.1-146.2-104.9 137.6 -11.7 -8.2 39.6 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.898 37.1 163.8 -96.1 118.4 -9.9 -10.8 41.6 43 39 A A E -Fg 122 104A 0 79,-2.5 79,-3.2 -2,-0.7 2,-0.3 -0.995 18.2-173.4-141.6 147.4 -9.3 -13.6 39.0 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-2.9 -2,-0.3 77,-0.3 -0.982 38.1 -95.0-140.7 149.9 -7.0 -16.6 38.8 45 41 A G E + g 0 106A 0 75,-3.0 11,-3.3 -2,-0.3 62,-0.1 -0.429 40.8 175.1 -59.7 136.6 -6.1 -19.3 36.3 46 42 A A + 0 0 10 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.154 60.2 39.6-132.6 16.9 -8.4 -22.2 37.0 47 43 A A S S- 0 0 31 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.956 99.7 -75.0-158.1 155.1 -7.6 -24.6 34.2 48 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.163 50.0 173.7 -59.0 151.4 -4.3 -25.6 32.4 49 45 A H > - 0 0 56 3,-0.4 3,-1.4 1,-0.1 59,-0.0 -0.975 43.9-109.8-156.2 147.2 -2.7 -23.1 30.0 50 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.820 118.8 39.4 -49.3 -35.9 0.6 -23.0 28.1 51 47 A F T 3 S+ 0 0 76 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.492 96.1 94.0 -98.0 -2.0 1.9 -20.1 30.3 52 48 A L < - 0 0 20 -3,-1.4 -3,-0.4 1,-0.1 3,-0.1 -0.792 47.2-172.2 -96.4 132.7 0.5 -21.2 33.6 53 49 A H S S- 0 0 98 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.657 79.3 -0.6 -88.8 -22.6 2.8 -23.3 36.0 54 50 A R - 0 0 90 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.975 68.5-166.6-159.9 163.1 -0.2 -23.9 38.3 55 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.3 -0.986 34.6 -75.3-156.5 164.6 -3.8 -23.0 38.7 56 52 A Y - 0 0 2 -11,-3.3 2,-0.8 -2,-0.3 -31,-0.1 -0.429 34.5-163.4 -66.0 120.5 -6.8 -22.9 41.0 57 53 A Q > - 0 0 85 -2,-0.3 3,-1.2 1,-0.2 4,-0.2 -0.837 7.9-178.0-111.3 94.2 -8.5 -26.3 41.6 58 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.799 78.3 64.5 -59.8 -33.6 -12.0 -25.6 43.0 59 55 A Q G 3 S+ 0 0 196 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.764 101.9 52.4 -62.3 -26.8 -12.8 -29.3 43.4 60 56 A L G < S+ 0 0 101 -3,-1.2 2,-0.6 1,-0.0 -1,-0.3 0.447 91.2 88.4 -91.3 -0.5 -10.0 -29.5 45.9 61 57 A S X - 0 0 10 -3,-1.5 3,-0.9 -4,-0.2 -36,-0.1 -0.884 55.8-164.8-104.1 121.1 -11.2 -26.6 48.1 62 58 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.634 91.6 50.7 -73.8 -14.5 -13.7 -27.5 50.8 63 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.401 80.1 123.2-104.8 1.8 -14.6 -23.8 51.2 64 60 A Y < - 0 0 50 -3,-0.9 2,-0.5 -6,-0.3 23,-0.2 -0.372 42.8-162.9 -64.8 137.1 -15.3 -23.1 47.6 65 61 A R E -H 86 0A 149 21,-2.7 21,-2.3 -2,-0.1 2,-0.6 -0.986 10.0-145.0-125.6 122.1 -18.8 -21.7 46.7 66 62 A D E -H 85 0A 79 -2,-0.5 19,-0.3 19,-0.2 18,-0.1 -0.762 9.4-168.7 -88.2 120.2 -20.0 -21.8 43.1 67 63 A L E - 0 0 81 17,-1.6 18,-0.2 -2,-0.6 -1,-0.1 0.459 32.1-133.8 -86.8 -0.5 -22.1 -18.8 42.2 68 64 A R E + 0 0 218 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.872 65.9 116.8 49.5 46.1 -23.2 -20.5 39.0 69 65 A K E -H 84 0A 96 15,-0.5 15,-3.4 2,-0.0 -2,-0.2 -0.992 56.9-136.1-146.3 134.2 -22.5 -17.3 37.0 70 66 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.401 16.6-163.3 -85.6 164.0 -20.1 -16.5 34.2 71 67 A V E -H 82 0A 6 11,-2.1 11,-2.6 -2,-0.1 2,-0.4 -0.994 5.4-159.9-149.5 144.5 -18.0 -13.4 33.9 72 68 A Y E -H 81 0A 99 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 6.9-173.2-130.6 130.3 -16.1 -11.8 31.0 73 69 A V E -H 80 0A 8 7,-3.1 7,-2.1 -2,-0.4 2,-0.5 -0.913 4.4-176.4-133.3 110.6 -13.3 -9.2 31.3 74 70 A P E -H 79 0A 43 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.890 9.9-174.1-103.1 125.7 -11.6 -7.3 28.4 75 71 A Y - 0 0 53 3,-2.7 3,-0.2 -2,-0.5 -36,-0.0 -0.474 46.7 -95.3-103.8-179.5 -8.7 -5.0 29.3 76 72 A T S S+ 0 0 106 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.932 123.7 32.0 -62.3 -41.5 -6.8 -2.7 27.0 77 73 A Q S S- 0 0 137 1,-0.0 -1,-0.3 -3,-0.0 -2,-0.1 -0.975 126.3 -13.9-117.3 123.8 -4.4 -5.6 26.7 78 74 A G - 0 0 16 -2,-0.5 -3,-2.7 -3,-0.2 2,-0.3 0.155 59.7-142.6 77.6 166.5 -5.8 -9.1 26.9 79 75 A K E -HI 74 110A 85 31,-1.7 31,-3.5 -5,-0.2 2,-0.3 -0.979 9.9-167.2-163.1 156.9 -9.0 -10.6 28.1 80 76 A W E -HI 73 109A 2 -7,-2.1 -7,-3.1 -2,-0.3 2,-0.3 -0.971 10.0-149.6-148.0 162.3 -10.4 -13.6 29.9 81 77 A E E +HI 72 108A 102 27,-2.7 26,-2.2 -2,-0.3 27,-1.8 -0.975 29.6 147.0-131.0 145.9 -13.6 -15.4 30.7 82 78 A G E -HI 71 106A 6 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.5 -0.885 42.9 -86.6-159.6-168.8 -14.4 -17.4 33.8 83 79 A E E -HI 70 105A 82 22,-1.8 22,-2.4 -2,-0.3 -13,-0.2 -0.966 38.1-127.6-121.3 127.5 -16.9 -18.7 36.4 84 80 A L E +HI 69 104A 0 -15,-3.4 -17,-1.6 -2,-0.5 -15,-0.5 -0.406 44.1 132.4 -75.5 148.5 -17.8 -16.8 39.5 85 81 A G E -HI 66 103A 2 18,-0.9 18,-3.2 -19,-0.3 2,-0.3 -0.930 42.1-118.2-172.7 178.4 -17.6 -18.2 43.0 86 82 A T E +HI 65 102A 19 -21,-2.3 -21,-2.7 -2,-0.3 2,-0.3 -0.934 30.9 159.1-132.2 159.9 -16.2 -17.3 46.4 87 83 A D E - I 0 101A 0 14,-1.6 14,-2.5 -2,-0.3 2,-0.3 -0.962 45.8 -77.8-166.9 169.4 -13.6 -18.9 48.6 88 84 A L E - I 0 100A 49 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.591 46.1-166.9 -81.7 141.3 -11.3 -18.0 51.5 89 85 A V E -DI 24 99A 1 10,-2.4 10,-1.9 -2,-0.3 2,-0.3 -0.968 8.7-178.6-130.4 143.9 -8.1 -16.1 50.7 90 86 A S E -D 23 0A 31 -67,-2.3 -67,-2.2 -2,-0.4 8,-0.1 -0.940 21.7-141.9-137.6 161.7 -5.0 -15.2 52.6 91 87 A I > - 0 0 12 6,-0.5 3,-2.0 4,-0.5 -69,-0.2 -0.911 10.7-157.1-127.4 98.8 -1.8 -13.3 51.9 92 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.815 95.6 31.9 -40.9 -47.8 1.3 -15.1 53.5 93 89 A H T 3 S+ 0 0 100 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.307 113.8 71.7-111.6 47.0 3.3 -11.9 53.6 94 90 A G S < S- 0 0 8 -3,-2.0 85,-0.0 1,-0.3 -87,-0.0 -0.467 103.0 -36.8-132.8-155.4 0.5 -9.5 54.2 95 91 A P - 0 0 15 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.364 66.7-105.5 -70.1 155.0 -1.7 -9.0 57.3 96 92 A N S S+ 0 0 163 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.595 80.4 106.8 -85.2 84.0 -2.6 -12.1 59.3 97 93 A V - 0 0 42 -2,-1.8 -6,-0.5 -6,-0.2 2,-0.4 -0.933 55.6-142.3-148.9 168.8 -6.2 -12.5 58.2 98 94 A T - 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