==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-NOV-05 2F3E . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1135 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 774 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 336 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 3 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 . 133 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 7 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 10 9 10 6 14 3 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 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 46PA S > 0 0 113 0, 0.0 3,-0.6 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 22.2 56.5 0.0 31.0 2 47PA F G >> + 0 0 65 1,-0.2 3,-1.9 2,-0.2 4,-0.8 0.653 360.0 84.6 -79.4 -14.1 52.7 -0.1 30.6 3 48PA V G >4 S+ 0 0 112 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.859 84.2 57.9 -57.9 -34.6 52.1 1.5 34.0 4 1 A E G <4 S+ 0 0 135 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.698 105.5 51.7 -68.8 -16.5 52.6 4.9 32.4 5 2 A M G X4 S+ 0 0 10 -3,-1.9 3,-1.6 -4,-0.2 162,-0.7 0.572 81.3 111.5 -95.8 -10.4 49.7 4.1 30.0 6 3 A V T << S+ 0 0 50 -3,-0.8 160,-0.1 -4,-0.8 -3,-0.0 -0.409 88.1 10.6 -65.3 139.9 47.2 3.0 32.7 7 4 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.701 83.9 136.2 63.9 25.0 44.3 5.5 33.0 8 5 A N < + 0 0 13 -3,-1.6 12,-0.5 84,-0.1 2,-0.4 0.360 51.8 80.9 -83.2 8.3 45.3 7.4 29.8 9 6 A L E +AB 19 165A 0 156,-2.2 156,-1.4 10,-0.1 2,-0.3 -0.897 51.9 167.3-116.9 145.7 41.7 7.5 28.6 10 7 A R E +AB 18 164A 104 8,-1.9 8,-2.9 -2,-0.4 2,-0.3 -0.843 10.0 130.3-140.9 176.5 39.0 9.9 29.6 11 8 A G E -AB 17 163A 5 152,-0.9 152,-2.0 -2,-0.3 2,-0.4 -0.939 47.6 -84.1 158.7-179.3 35.5 10.9 28.4 12 9 A K > - 0 0 91 4,-0.7 3,-2.9 -2,-0.3 4,-0.3 -0.920 57.4 -83.0-118.7 146.2 31.9 11.4 29.2 13 10 A S T 3 S+ 0 0 35 -2,-0.4 146,-0.0 1,-0.3 212,-0.0 -0.196 115.2 1.1 -49.2 124.2 29.2 8.8 29.4 14 11 A G T 3 S+ 0 0 31 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.537 112.8 92.1 73.8 6.4 27.9 8.0 25.9 15 12 A Q S < S- 0 0 31 -3,-2.9 -2,-0.2 1,-0.2 98,-0.1 0.293 93.1-106.3-113.7 9.3 30.3 10.5 24.3 16 13 A G - 0 0 15 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.050 30.5 -84.2 87.7 161.0 33.2 8.2 23.6 17 14 A Y E -A 11 0A 8 17,-0.4 17,-3.0 205,-0.3 2,-0.3 -0.876 43.5-167.4-106.4 137.7 36.6 7.6 25.1 18 15 A Y E -AC 10 33A 25 -8,-2.9 -8,-1.9 -2,-0.4 2,-0.3 -0.911 12.4-155.9-129.0 154.7 39.6 9.8 24.1 19 16 A V E -AC 9 32A 2 13,-2.7 13,-3.5 -2,-0.3 2,-0.3 -0.880 30.0-108.1-121.7 154.3 43.4 9.8 24.6 20 17 A E E + C 0 31A 64 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.651 43.3 167.4 -86.2 138.7 45.7 12.8 24.4 21 18 A M E - C 0 30A 2 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.927 23.9-141.9-142.7 166.4 48.0 13.2 21.4 22 19 A T E -DC 89 29A 17 67,-2.2 67,-2.2 -2,-0.3 2,-0.3 -0.995 15.1-173.4-134.4 140.9 50.2 15.8 19.9 23 20 A V E > +DC 88 28A 2 5,-1.8 5,-1.8 -2,-0.4 65,-0.2 -0.981 44.7 11.6-134.5 146.7 50.8 16.6 16.2 24 21 A G T 5S- 0 0 4 63,-2.1 4,-0.1 -2,-0.3 36,-0.1 -0.100 89.5 -47.6 83.9 176.2 53.1 18.9 14.4 25 22 A S T 5S+ 0 0 33 1,-0.2 36,-1.9 2,-0.1 37,-0.2 -0.969 131.2 32.9-138.2 117.2 56.2 20.9 15.4 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.525 120.4-104.1 -65.7 154.1 56.1 22.5 17.8 27 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.185 30.4-151.9 -52.0 129.0 53.7 19.8 19.2 28 25 A Q E < -C 23 0A 29 -5,-1.8 -5,-1.8 -4,-0.1 2,-0.3 -0.936 14.1-136.1-108.3 123.6 50.0 20.7 19.3 29 26 A T E +C 22 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.618 33.0 159.7 -83.0 133.5 48.0 18.9 22.0 30 27 A L E -C 21 0A 5 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.6 -0.994 39.4-120.7-151.4 146.5 44.6 17.5 21.2 31 28 A N E -C 20 0A 14 -2,-0.3 88,-2.5 -11,-0.2 89,-0.9 -0.822 32.3-159.1 -92.0 124.0 42.2 14.9 22.7 32 29 A I E -Ce 19 120A 2 -13,-3.5 -13,-2.7 -2,-0.6 89,-0.3 -0.894 15.2-125.9-112.5 125.6 41.5 12.1 20.2 33 30 A L E -Ce 18 121A 14 87,-2.8 89,-3.3 -2,-0.5 2,-0.7 -0.414 23.8-131.8 -64.9 133.3 38.6 9.7 20.3 34 31 A V E + e 0 122A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.812 32.2 176.1 -92.1 115.5 39.6 6.0 20.2 35 32 A D E > - e 0 123A 7 87,-2.2 89,-2.5 -2,-0.7 3,-1.0 -0.909 24.6-179.9-127.5 106.9 37.6 4.2 17.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.488 81.7 70.0 -81.5 0.3 38.1 0.5 16.7 37 34 A G T 3 S+ 0 0 13 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.351 100.9 40.8 -97.1 5.5 35.3 0.8 14.1 38 35 A S < - 0 0 10 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.918 60.5-147.4-144.0 170.5 37.2 3.0 11.6 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.290 62.3 100.3-126.9 10.3 40.6 3.4 10.1 40 37 A N - 0 0 4 89,-0.1 83,-1.3 98,-0.1 2,-0.6 -0.828 56.0-148.9-103.0 138.2 41.1 7.1 9.5 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.0 81,-0.2 2,-0.3 -0.911 35.6 160.2 -99.5 121.5 43.1 9.4 11.8 42 39 A A E -Fg 121 103A 0 79,-2.4 79,-3.1 -2,-0.6 2,-0.3 -0.999 21.6-169.4-147.2 148.9 41.5 12.9 11.6 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-2.3 -2,-0.3 77,-0.3 -0.986 37.8 -96.3-139.0 147.1 41.4 16.1 13.6 44 41 A G E + g 0 105A 0 75,-3.3 11,-3.3 -2,-0.3 62,-0.1 -0.436 39.6 175.8 -59.2 130.1 39.4 19.3 13.5 45 42 A A + 0 0 10 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.109 58.4 50.8-124.7 18.5 41.5 21.8 11.5 46 43 A A S S- 0 0 30 59,-0.3 9,-0.1 7,-0.1 7,-0.1 -0.988 96.4 -76.3-153.8 152.2 39.1 24.7 11.4 47 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.067 51.1 171.1 -48.9 146.2 36.9 26.7 13.8 48 45 A H > - 0 0 57 3,-0.4 3,-2.1 -4,-0.1 5,-0.1 -0.934 44.3-118.8-163.0 138.0 33.7 25.0 15.1 49 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.755 117.6 42.1 -47.7 -31.0 31.1 25.8 17.8 50 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.485 96.7 91.9 -99.2 -4.6 31.9 22.6 19.6 51 48 A L < - 0 0 19 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.821 45.7-175.8 -98.7 124.9 35.7 22.8 19.2 52 49 A H S S- 0 0 146 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.603 80.3 -1.4 -87.7 -15.5 37.8 24.4 22.0 53 50 A R - 0 0 88 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.969 68.2-169.5-164.9 163.7 40.9 24.0 19.8 54 51 A Y - 0 0 69 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.968 36.4 -75.2-156.8 169.3 42.0 22.5 16.5 55 52 A Y - 0 0 3 -11,-3.3 2,-0.8 -2,-0.3 -31,-0.1 -0.587 35.4-161.9 -75.3 123.2 44.9 21.5 14.3 56 53 A Q > - 0 0 65 -2,-0.4 3,-1.5 1,-0.2 4,-0.3 -0.840 6.6-174.7-110.0 93.3 46.7 24.5 12.7 57 54 A R G > S+ 0 0 52 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.795 80.7 63.6 -55.9 -34.6 48.8 23.1 9.8 58 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.756 99.1 55.7 -64.6 -24.0 50.4 26.5 9.2 59 56 A L G < S+ 0 0 92 -3,-1.5 2,-0.5 2,-0.0 -1,-0.3 0.492 93.5 83.2 -87.2 -4.0 52.0 26.4 12.6 60 57 A S < - 0 0 11 -3,-1.5 3,-0.3 -4,-0.3 -36,-0.1 -0.896 54.3-169.5-107.7 125.8 53.7 23.1 11.9 61 58 A S S S+ 0 0 105 -36,-1.9 -1,-0.1 -2,-0.5 -4,-0.0 0.654 90.6 54.2 -81.9 -17.1 57.0 22.9 10.1 62 59 A T S S+ 0 0 31 -37,-0.2 -1,-0.2 25,-0.1 23,-0.1 0.526 82.6 116.9 -93.6 -7.5 56.8 19.2 9.7 63 60 A Y - 0 0 51 -3,-0.3 2,-0.4 -6,-0.2 23,-0.2 -0.300 45.2-167.7 -62.2 142.1 53.4 19.3 8.1 64 61 A R E -H 85 0A 144 21,-2.3 21,-2.4 -2,-0.0 2,-0.3 -0.986 14.8-137.3-137.3 124.8 53.1 18.0 4.5 65 62 A D E -H 84 0A 76 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.645 9.5-167.4 -82.4 134.1 50.1 18.5 2.2 66 63 A L E - 0 0 75 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.427 31.6-135.2 -97.3 -2.2 49.1 15.4 0.2 67 64 A R E + 0 0 207 16,-0.5 2,-0.2 1,-0.1 17,-0.1 0.947 64.5 114.9 43.8 69.7 46.8 17.6 -2.0 68 65 A K E - 0 0 77 15,-0.4 15,-2.8 489,-0.1 -2,-0.2 -0.813 57.0-136.1-167.4 120.5 43.9 15.1 -1.9 69 66 A G E -H 82 0A 11 487,-0.4 2,-0.3 484,-0.3 13,-0.2 -0.204 19.5-163.2 -75.7 170.4 40.5 15.5 -0.3 70 67 A V E -H 81 0A 2 11,-1.8 11,-2.5 62,-0.0 2,-0.4 -0.985 12.3-164.2-157.7 145.5 38.6 12.9 1.8 71 68 A Y E -H 80 0A 24 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.985 7.9-171.9-129.0 139.4 35.2 12.2 3.0 72 69 A V E -H 79 0A 6 7,-2.6 7,-1.6 -2,-0.4 2,-0.3 -0.942 4.0-163.8-140.0 116.4 34.3 9.7 5.8 73 70 A P E -H 78 0A 39 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.775 8.3-169.5 -97.6 141.7 30.8 8.7 6.7 74 71 A Y - 0 0 50 3,-2.3 3,-0.3 -2,-0.3 -36,-0.0 -0.783 45.1 -94.3-122.9 169.0 30.0 7.0 10.1 75 72 A T S S+ 0 0 85 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.891 123.1 14.2 -48.6 -39.2 26.9 5.2 11.4 76 73 A Q S S+ 0 0 155 1,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.956 126.1 10.6-141.5 117.0 26.1 8.7 12.8 77 74 A G - 0 0 14 -2,-0.4 -3,-2.3 -3,-0.3 2,-0.3 -0.078 58.6-157.3 100.0 158.6 28.0 11.8 11.7 78 75 A K E -HI 73 109A 37 31,-1.5 31,-2.9 -5,-0.2 2,-0.3 -0.976 7.4-174.3-165.9 160.9 30.4 12.5 8.8 79 76 A W E -HI 72 108A 0 -7,-1.6 -7,-2.6 -2,-0.3 2,-0.3 -0.962 10.5-149.6-155.2 169.5 33.1 14.9 7.8 80 77 A E E +HI 71 107A 14 27,-2.8 26,-2.0 -2,-0.3 27,-1.9 -0.974 27.7 139.3-143.1 153.7 35.4 15.9 4.9 81 78 A G E -HI 70 105A 3 -11,-2.5 -11,-1.8 -2,-0.3 2,-0.4 -0.946 46.3 -66.4-170.2-167.7 38.9 17.3 4.8 82 79 A E E -HI 69 104A 63 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.865 41.0-127.8-107.9 136.1 42.3 17.5 3.3 83 80 A L E + I 0 103A 3 -15,-2.8 -17,-2.2 -2,-0.4 -16,-0.5 -0.504 43.3 135.7 -81.0 147.7 44.9 14.7 3.5 84 81 A G E -HI 65 102A 2 18,-1.2 18,-3.2 -19,-0.3 2,-0.3 -0.950 40.7-115.7-170.7 179.4 48.4 15.3 4.7 85 82 A T E +HI 64 101A 16 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.943 31.8 154.7-133.0 155.3 51.1 13.9 7.0 86 83 A D E - I 0 100A 0 14,-1.4 14,-2.1 -2,-0.3 2,-0.3 -0.966 47.5 -76.1-166.2 170.8 52.9 15.2 10.1 87 84 A L E - I 0 99A 50 -2,-0.3 -63,-2.1 12,-0.2 2,-0.3 -0.601 47.9-170.2 -80.4 139.1 54.7 14.0 13.2 88 85 A V E +DI 23 98A 2 10,-2.6 10,-2.0 -2,-0.3 2,-0.3 -0.978 8.9 177.9-134.1 144.5 52.5 12.5 16.0 89 86 A S E -D 22 0A 27 -67,-2.2 -67,-2.2 -2,-0.3 8,-0.1 -0.951 24.5-138.0-141.9 161.4 53.1 11.4 19.6 90 87 A I > - 0 0 10 4,-0.5 3,-1.8 6,-0.5 -69,-0.2 -0.897 11.1-160.9-125.1 97.7 51.2 10.0 22.5 91 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.874 94.5 34.7 -41.1 -55.3 52.2 11.7 25.8 92 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.297 118.1 62.3-100.2 46.5 50.7 8.9 28.0 93 90 A G S < S- 0 0 12 -3,-1.8 75,-0.1 -2,-0.3 -87,-0.0 -0.580 103.2 -23.0-142.7-154.8 51.7 6.1 25.5 94 91 A P - 0 0 18 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.363 66.1-114.6 -64.0 140.2 54.8 4.7 24.0 95 92 A N S S+ 0 0 165 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.468 77.8 103.7 -77.6 74.3 57.8 7.1 24.0 96 93 A V - 0 0 48 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.4 -0.915 57.0-141.4-146.1 171.0 58.1 7.5 20.3 97 94 A T + 0 0 84 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.992 22.8 176.6-140.2 128.4 57.3 9.8 17.4 98 95 A V E - 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