==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-APR-09 3H0B . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.J.ALLISON . 1118 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46578.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 796 71.2 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 . 342 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 0.9 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 . 4 0.4 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 . 149 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 9 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 12 13 2 10 15 0 2 1 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 3 0 6 0 0 0 0 0 0 0 0 2 1 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 1 446 A S 0 0 131 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.1 23.4 14.5 44.3 2 447 A F >> + 0 0 56 1,-0.1 4,-1.4 171,-0.1 3,-1.3 0.334 360.0 112.9 77.0 -8.8 21.0 12.9 41.9 3 448 A V T 34 + 0 0 112 1,-0.3 -1,-0.1 2,-0.2 170,-0.0 0.774 69.2 61.2 -63.6 -26.2 18.6 12.7 44.9 4 1 A E T 34 S+ 0 0 154 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.741 111.2 39.7 -68.6 -23.3 16.5 15.3 43.0 5 2 A M T X4 S+ 0 0 11 -3,-1.3 3,-1.8 2,-0.0 162,-0.6 0.624 86.6 113.5-102.9 -18.6 16.1 12.7 40.3 6 3 A V T 3< S+ 0 0 48 -4,-1.4 160,-0.1 1,-0.3 -4,-0.0 -0.335 89.2 7.9 -59.3 129.3 15.7 9.6 42.3 7 4 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.698 84.8 135.6 76.0 19.9 12.2 8.0 42.0 8 5 A N < + 0 0 16 -3,-1.8 12,-0.5 84,-0.1 2,-0.4 0.496 50.2 83.6 -79.1 -3.7 11.3 10.5 39.2 9 6 A L E +AB 19 165A 0 156,-2.5 156,-1.5 -4,-0.1 2,-0.3 -0.808 50.8 174.2-102.3 142.9 9.7 7.7 37.1 10 7 A R E +AB 18 164A 100 8,-1.9 8,-2.8 -2,-0.4 2,-0.3 -0.830 9.9 166.9-128.6 173.4 6.2 6.2 37.4 11 8 A G E -AB 17 163A 5 152,-1.4 152,-1.6 -2,-0.3 2,-0.5 -0.971 36.0-119.2-177.2 163.0 4.4 3.7 35.3 12 9 A K > - 0 0 98 4,-0.9 3,-2.5 -2,-0.3 4,-0.3 -0.980 53.7 -95.7-115.1 122.7 1.6 1.2 34.6 13 10 A S T 3 S+ 0 0 51 -2,-0.5 212,-0.0 1,-0.3 -1,-0.0 0.064 109.2 11.3 -35.5 139.4 2.7 -2.4 34.2 14 11 A G T 3 S+ 0 0 37 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.480 116.3 78.7 69.6 2.5 3.0 -3.3 30.5 15 12 A Q S < S- 0 0 36 -3,-2.5 -2,-0.2 1,-0.2 -1,-0.1 0.378 95.3-117.6-121.8 -0.4 2.8 0.4 29.4 16 13 A G - 0 0 12 -4,-0.3 -4,-0.9 17,-0.1 2,-0.4 -0.169 31.3 -67.0 92.0 175.2 6.3 1.6 30.2 17 14 A Y E -A 11 0A 8 205,-0.4 17,-3.5 17,-0.3 2,-0.4 -0.858 44.2-163.3-108.0 141.1 7.8 4.2 32.5 18 15 A Y E -AC 10 33A 28 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.3 -0.946 7.4-153.7-128.3 146.9 7.3 8.0 32.2 19 16 A V E -AC 9 32A 1 13,-2.9 13,-3.0 -2,-0.4 2,-0.5 -0.821 29.8-107.7-111.5 154.8 9.0 11.0 33.5 20 17 A E E + C 0 31A 68 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.707 44.3 171.5 -85.9 129.2 7.4 14.4 34.1 21 18 A M E - C 0 30A 0 9,-2.7 9,-2.7 -2,-0.5 2,-0.4 -0.936 22.9-143.8-133.2 156.3 8.4 17.1 31.6 22 19 A T E -DC 89 29A 15 67,-2.8 67,-2.3 -2,-0.3 2,-0.4 -0.970 13.6-169.5-122.3 141.3 7.3 20.6 30.8 23 20 A V E > +DC 88 28A 0 5,-2.2 5,-1.8 -2,-0.4 65,-0.2 -0.987 45.8 6.7-129.7 135.8 7.2 22.1 27.4 24 21 A G T 5S- 0 0 6 63,-2.5 36,-0.1 -2,-0.4 4,-0.1 -0.150 86.8 -47.8 93.9 176.4 6.7 25.8 26.4 25 22 A S T 5S+ 0 0 31 1,-0.2 36,-2.5 2,-0.1 37,-0.3 -0.970 131.3 30.6-138.5 118.5 6.4 29.1 28.1 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.640 121.5-106.1 -63.3 161.3 4.7 29.3 30.3 27 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.301 28.9-155.4 -63.5 137.6 5.5 25.6 31.0 28 25 A Q E < -C 23 0A 30 -5,-1.8 -5,-2.2 -4,-0.1 2,-0.3 -0.973 16.0-135.1-114.3 126.4 3.0 22.9 30.2 29 26 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.615 31.7 160.7 -87.4 137.3 3.3 19.7 32.2 30 27 A L E -C 21 0A 4 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.7 -0.972 39.9-116.7-146.6 156.3 3.0 16.3 30.5 31 28 A N E -C 20 0A 22 -2,-0.3 88,-2.6 -11,-0.2 89,-1.4 -0.888 33.0-162.7 -98.8 115.5 4.1 12.7 31.3 32 29 A I E -Ce 19 120A 0 -13,-3.0 -13,-2.9 -2,-0.7 89,-0.3 -0.864 17.2-125.4-106.7 124.2 6.6 11.5 28.8 33 30 A L E -Ce 18 121A 12 87,-2.9 89,-3.2 -2,-0.5 2,-0.9 -0.378 22.8-127.0 -61.0 137.8 7.4 7.8 28.3 34 31 A V E + e 0 122A 1 -17,-3.5 2,-0.7 87,-0.2 -17,-0.3 -0.781 35.7 177.9 -92.9 102.1 11.1 7.0 28.7 35 32 A D E > + e 0 123A 21 87,-1.9 89,-2.8 -2,-0.9 3,-1.0 -0.861 25.3 173.1-116.8 101.8 12.0 5.1 25.5 36 33 A T T 3 S+ 0 0 1 -2,-0.7 156,-0.5 1,-0.2 184,-0.2 0.299 81.7 69.4 -83.6 11.2 15.6 4.0 24.8 37 34 A G T 3 S+ 0 0 13 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.279 102.6 37.7-110.1 6.2 14.1 2.1 21.8 38 35 A S < - 0 0 29 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.906 63.6-144.2-147.4 174.7 13.3 5.2 19.8 39 36 A S + 0 0 2 90,-0.5 2,-0.4 -2,-0.3 100,-0.2 0.218 61.3 99.6-134.9 14.8 14.8 8.7 19.1 40 37 A N - 0 0 13 89,-0.1 83,-2.5 98,-0.1 2,-0.9 -0.834 59.1-143.4-104.9 143.0 12.0 11.2 18.8 41 38 A F E +F 122 0A 7 -2,-0.4 62,-3.0 81,-0.2 2,-0.4 -0.900 40.6 167.3 -95.9 101.2 10.6 13.6 21.3 42 39 A A E +Fg 121 103A 3 79,-1.8 79,-3.5 -2,-0.9 2,-0.4 -0.958 12.5 178.6-122.6 137.3 6.9 13.4 20.4 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-2.9 -2,-0.4 77,-0.3 -0.996 38.5 -98.4-139.5 142.6 4.0 14.6 22.3 44 41 A G E + g 0 105A 1 75,-2.8 11,-3.4 -2,-0.4 62,-0.2 -0.379 40.4 172.9 -55.3 128.9 0.2 14.7 21.8 45 42 A A + 0 0 9 60,-3.4 12,-0.2 9,-0.3 61,-0.2 0.134 56.5 45.7-131.3 16.9 -0.6 18.2 20.5 46 43 A A S S- 0 0 24 59,-0.4 9,-0.1 7,-0.1 7,-0.1 -0.978 96.9 -70.7-154.1 158.0 -4.3 17.8 19.7 47 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.164 52.0 166.3 -51.7 140.8 -7.5 16.4 21.3 48 45 A H B > -N 51 0B 47 3,-0.6 3,-0.7 -4,-0.1 5,-0.1 -0.965 45.3-120.6-154.8 147.5 -7.8 12.6 21.6 49 46 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.778 116.6 43.2 -60.9 -27.7 -10.2 10.4 23.6 50 47 A F T 3 S+ 0 0 67 64,-0.1 2,-0.6 65,-0.1 66,-0.5 0.580 99.3 81.6 -96.6 -12.3 -7.2 8.8 25.4 51 48 A L B < +N 48 0B 14 -3,-0.7 -3,-0.6 1,-0.1 68,-0.1 -0.854 46.8 177.6 -97.7 117.8 -5.3 12.1 26.0 52 49 A H S S+ 0 0 158 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.406 77.8 28.0 -96.6 0.3 -6.5 14.1 29.0 53 50 A R S S- 0 0 92 -7,-0.1 2,-0.3 -5,-0.1 -7,-0.1 -0.968 70.2-179.4-147.9 155.8 -3.8 16.6 28.4 54 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.984 36.9 -93.2-158.4 155.7 -1.9 17.8 25.3 55 52 A Y - 0 0 1 -11,-3.4 2,-0.8 -2,-0.3 3,-0.1 -0.516 33.8-161.3 -66.5 119.0 0.8 20.2 24.1 56 53 A Q > - 0 0 63 -2,-0.4 3,-2.2 1,-0.2 4,-0.2 -0.814 8.7-176.3-106.9 90.3 -0.9 23.5 23.0 57 54 A R G > S+ 0 0 51 -2,-0.8 3,-2.5 1,-0.3 6,-0.3 0.866 79.3 65.6 -53.9 -41.5 1.7 25.2 20.8 58 55 A Q G 3 S+ 0 0 136 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.625 100.3 53.9 -60.0 -11.6 -0.5 28.3 20.4 59 56 A L G < S+ 0 0 94 -3,-2.2 2,-0.6 1,-0.0 -1,-0.3 0.358 90.3 86.9-104.1 3.0 -0.1 28.9 24.1 60 57 A S X - 0 0 10 -3,-2.5 3,-1.6 -4,-0.2 -36,-0.1 -0.913 56.8-163.7-109.6 114.7 3.7 28.9 24.1 61 58 A S T 3 S+ 0 0 108 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.718 93.5 54.3 -63.9 -19.0 5.5 32.1 23.4 62 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.3 -36,-0.1 2,-0.1 0.327 81.0 118.5-100.9 6.6 8.6 30.1 22.7 63 60 A Y < - 0 0 50 -3,-1.6 2,-0.4 -6,-0.3 23,-0.2 -0.447 41.2-169.8 -73.2 145.7 7.2 27.7 20.1 64 61 A R E -H 85 0A 43 21,-2.0 21,-2.3 -2,-0.1 2,-0.5 -0.989 17.8-133.8-139.1 130.7 8.6 27.7 16.6 65 62 A D E -H 84 0A 63 -2,-0.4 19,-0.2 486,-0.3 488,-0.2 -0.712 6.8-162.9 -87.0 121.7 7.2 25.9 13.7 66 63 A L E - 0 0 8 17,-1.8 18,-0.2 -2,-0.5 -1,-0.1 0.425 33.8-133.9 -80.1 2.0 9.7 23.8 11.6 67 64 A R E + 0 0 124 16,-0.3 2,-0.3 1,-0.1 17,-0.1 0.855 67.5 110.0 45.9 44.1 7.0 23.8 8.9 68 65 A K E -H 83 0A 120 15,-0.6 15,-3.3 2,-0.0 2,-0.2 -0.995 56.0-140.3-146.4 145.1 7.5 20.1 8.2 69 66 A G E -H 82 0A 44 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.592 6.5-156.5-102.3 162.6 5.4 17.0 8.8 70 67 A V E -H 81 0A 8 11,-2.2 11,-2.1 -2,-0.2 2,-0.5 -0.995 1.5-165.0-140.6 133.4 6.2 13.5 10.0 71 68 A Y E -H 80 0A 131 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.973 8.4-175.8-120.9 117.2 4.2 10.3 9.5 72 69 A V E -H 79 0A 16 7,-3.2 7,-2.3 -2,-0.5 2,-0.4 -0.930 13.9-151.6-119.9 108.7 5.1 7.3 11.6 73 70 A P E -H 78 0A 73 0, 0.0 2,-0.5 0, 0.0 5,-0.3 -0.664 13.5-166.9 -74.2 125.0 3.4 4.0 11.0 74 71 A Y - 0 0 122 3,-2.0 35,-0.0 -2,-0.4 -2,-0.0 -0.938 48.6 -71.9-120.0 110.9 3.2 2.0 14.2 75 72 A T S S- 0 0 112 -2,-0.5 2,-1.0 1,-0.2 36,-0.1 -0.215 120.3 -5.8 44.2-118.6 2.3 -1.7 13.9 76 73 A Q S S+ 0 0 148 34,-0.1 2,-0.3 -3,-0.1 -1,-0.2 -0.697 140.3 26.8-101.2 76.9 -1.4 -1.6 13.0 77 74 A G - 0 0 13 -2,-1.0 -3,-2.0 2,-0.0 2,-0.3 -0.943 69.9-151.0 154.0-172.5 -1.9 2.1 13.4 78 75 A K E -HI 73 109A 34 31,-2.3 31,-2.4 -5,-0.3 2,-0.3 -0.965 8.6-130.1-170.9 176.0 0.2 5.3 13.2 79 76 A W E -HI 72 108A 15 -7,-2.3 -7,-3.2 -2,-0.3 2,-0.3 -0.980 15.4-165.7-145.3 152.1 0.8 8.8 14.3 80 77 A E E +HI 71 107A 64 27,-3.2 26,-2.2 -2,-0.3 27,-1.7 -0.967 15.2 160.9-133.7 152.7 1.4 12.1 12.5 81 78 A G E -HI 70 105A 7 -11,-2.1 -11,-2.2 -2,-0.3 2,-0.5 -0.976 39.4-103.0-161.5 173.2 2.6 15.4 13.5 82 79 A E E -HI 69 104A 45 22,-2.0 22,-2.3 -2,-0.3 -13,-0.2 -0.928 39.3-129.2-106.5 123.4 4.1 18.8 12.8 83 80 A L E +HI 68 103A 6 -15,-3.3 -17,-1.8 -2,-0.5 -15,-0.6 -0.482 45.3 137.8 -72.8 142.3 7.8 19.2 13.6 84 81 A G E -HI 65 102A 2 18,-1.8 18,-4.0 -19,-0.2 2,-0.3 -0.955 40.4-116.4-165.5 179.2 8.8 22.2 15.7 85 82 A T E +HI 64 101A 0 -21,-2.3 -21,-2.0 -2,-0.3 2,-0.3 -0.865 31.0 153.1-126.9 165.3 11.0 23.3 18.6 86 83 A D E - I 0 100A 0 14,-1.3 14,-2.2 -2,-0.3 2,-0.4 -0.956 50.1 -71.4-175.4 168.3 10.3 24.8 22.0 87 84 A L E - 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