==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JUL-12 4B1E . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.RAHM,J.BLID,T.GINMAN,S.KARLSTROM,J.KIHLSTROM,K.KOLMODIN, . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 68.8 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 . 111 29.6 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 . 2 0.5 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 . 46 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.5 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 4 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 . 3 5 2 2 3 4 1 0 0 0 0 1 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 1 499 A G 0 0 57 0, 0.0 95,-0.5 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 79.5 -20.9 -3.4 -30.4 2 500 A S >> - 0 0 71 93,-0.1 4,-0.8 94,-0.0 3,-0.7 -0.188 360.0 -83.6 -86.8-178.8 -22.3 -2.4 -27.0 3 501 A F H >> S+ 0 0 70 1,-0.2 4,-1.4 2,-0.2 3,-0.5 0.817 124.9 66.0 -57.2 -36.5 -20.8 -2.9 -23.4 4 502 A V H 34 S+ 0 0 122 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.899 108.0 39.7 -49.8 -48.3 -22.2 -6.5 -23.3 5 1 A E H <4 S+ 0 0 133 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.615 110.5 61.4 -77.4 -17.6 -19.8 -7.4 -26.2 6 2 A M H X< S+ 0 0 7 -4,-0.8 3,-1.1 -3,-0.5 160,-0.6 0.678 79.2 105.2 -82.9 -23.3 -17.0 -5.3 -24.6 7 3 A V T 3< S+ 0 0 40 -4,-1.4 158,-0.1 -3,-0.5 160,-0.0 -0.352 87.6 13.4 -61.8 138.2 -16.9 -7.4 -21.4 8 4 A D T 3 S+ 0 0 123 149,-0.1 -1,-0.2 1,-0.1 157,-0.2 0.751 81.8 133.5 66.3 30.8 -13.8 -9.8 -21.1 9 5 A N < + 0 0 18 -3,-1.1 12,-0.6 84,-0.1 2,-0.3 0.413 52.5 80.4 -89.0 2.5 -12.0 -8.1 -24.0 10 6 A L E +AB 20 164A 4 154,-2.3 154,-1.2 10,-0.1 2,-0.3 -0.849 49.5 170.7-113.8 148.1 -8.7 -7.9 -22.1 11 7 A R E +A 19 0A 161 8,-1.8 8,-2.9 -2,-0.3 2,-0.1 -0.827 9.6 145.4-137.2 174.5 -6.0 -10.6 -21.4 12 8 A G - 0 0 21 -2,-0.3 2,-0.2 6,-0.2 5,-0.1 -0.249 40.3-117.2 147.4 125.2 -2.5 -10.5 -19.9 13 9 A K > - 0 0 77 104,-0.4 3,-2.3 1,-0.2 4,-0.2 -0.559 56.9 -73.7 -79.2 140.9 -0.2 -12.6 -17.8 14 10 A S T 3 S+ 0 0 38 1,-0.3 -1,-0.2 -2,-0.2 288,-0.1 0.067 115.7 4.9 -35.2 128.5 0.9 -11.3 -14.3 15 11 A G T 3 S+ 0 0 32 -3,-0.1 -1,-0.3 1,-0.1 209,-0.2 0.223 112.3 85.6 74.9 -8.5 3.5 -8.4 -14.4 16 12 A Q S < S- 0 0 38 -3,-2.3 -2,-0.2 1,-0.2 98,-0.1 0.301 93.7-115.0-105.2 7.7 3.4 -8.1 -18.2 17 13 A G - 0 0 12 -4,-0.2 2,-0.4 -5,-0.1 -1,-0.2 0.082 30.3 -73.5 81.0 168.6 0.3 -5.8 -18.5 18 14 A Y - 0 0 16 203,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.801 44.9-160.1-103.5 138.2 -3.1 -6.1 -20.0 19 15 A Y E -AC 11 34A 11 -8,-2.9 -8,-1.8 -2,-0.4 2,-0.3 -0.909 9.7-157.0-124.9 151.1 -3.8 -6.1 -23.7 20 16 A V E -AC 10 33A 1 13,-2.7 13,-3.1 -2,-0.3 2,-0.4 -0.911 29.1-112.3-116.7 145.9 -6.7 -5.5 -26.1 21 17 A E E + C 0 32A 67 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.646 43.9 170.5 -80.1 134.7 -7.1 -6.8 -29.6 22 18 A M E - C 0 31A 1 9,-2.9 9,-2.8 -2,-0.4 2,-0.4 -0.914 25.9-135.1-137.6 163.5 -6.9 -4.1 -32.3 23 19 A T E -DC 90 30A 18 67,-2.5 67,-1.7 -2,-0.3 2,-0.4 -0.975 14.9-169.4-123.1 140.7 -6.7 -3.8 -36.1 24 20 A V E > -DC 89 29A 1 5,-2.1 5,-1.9 -2,-0.4 65,-0.2 -0.997 49.9 -0.2-127.5 136.1 -4.4 -1.5 -38.1 25 21 A G T 5S- 0 0 4 63,-2.2 36,-0.1 -2,-0.4 4,-0.1 -0.094 89.1 -48.7 84.8 177.6 -4.6 -0.9 -41.8 26 22 A S T 5S+ 0 0 28 1,-0.2 36,-1.9 2,-0.1 37,-0.4 -0.985 130.0 33.9-133.3 119.6 -6.8 -2.1 -44.8 27 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.588 121.1-106.1 -61.9 151.1 -7.2 -5.1 -45.0 28 24 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.307 28.2-152.9 -59.3 132.1 -7.1 -5.1 -41.1 29 25 A Q E < -C 24 0A 31 -5,-1.9 -5,-2.1 -4,-0.1 2,-0.4 -0.939 18.7-135.4-103.8 121.9 -4.0 -6.5 -39.5 30 26 A T E +C 23 0A 51 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.655 31.8 165.4 -86.1 131.1 -4.8 -7.9 -36.1 31 27 A L E -C 22 0A 4 -9,-2.8 -9,-2.9 -2,-0.4 2,-0.5 -0.980 37.0-121.1-141.2 155.4 -2.5 -7.1 -33.1 32 28 A N E -C 21 0A 16 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.843 34.6-163.3 -95.3 130.4 -2.5 -7.4 -29.3 33 29 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.7 -2,-0.5 89,-0.3 -0.969 20.4-119.9-126.2 128.2 -2.0 -3.9 -27.7 34 30 A L E -Ce 19 122A 11 87,-3.0 89,-3.3 -2,-0.4 2,-0.8 -0.406 26.1-130.8 -62.3 128.2 -1.0 -3.0 -24.2 35 31 A V E - e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.751 35.7-178.5 -84.1 105.8 -3.8 -0.9 -22.5 36 32 A D E > + e 0 124A 15 87,-2.5 89,-3.1 -2,-0.8 3,-1.0 -0.854 29.4 171.8-121.9 103.5 -1.6 2.0 -21.1 37 33 A T T 3 S+ 0 0 1 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.529 81.1 68.1 -81.0 -3.2 -3.1 5.0 -19.1 38 34 A G T 3 S+ 0 0 12 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.370 102.1 40.1 -97.1 4.5 0.5 6.1 -18.3 39 35 A S < - 0 0 26 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.882 61.5-146.0-145.5 170.8 1.4 7.1 -21.9 40 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.297 63.3 93.5-130.8 13.0 -0.2 8.9 -24.9 41 37 A N - 0 0 13 98,-0.1 83,-1.3 89,-0.1 2,-0.8 -0.852 61.9-141.3-106.8 146.4 1.2 7.4 -28.1 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.917 38.4 172.7 -99.2 104.3 -0.3 4.5 -30.1 43 39 A A E -Fg 122 104A 2 79,-2.0 79,-2.8 -2,-0.8 2,-0.4 -0.991 10.4-175.4-125.5 124.0 3.0 2.8 -31.0 44 40 A V E -Fg 121 105A 0 60,-2.5 62,-3.0 -2,-0.4 77,-0.3 -0.969 35.1-105.1-124.9 140.9 3.1 -0.6 -32.8 45 41 A G E + g 0 106A 1 75,-2.9 11,-2.8 -2,-0.4 62,-0.2 -0.375 39.1 174.9 -58.5 125.2 6.0 -2.9 -33.7 46 42 A A + 0 0 11 60,-2.9 12,-0.2 9,-0.2 -1,-0.1 0.084 57.7 47.9-126.3 24.8 6.4 -2.5 -37.4 47 43 A A S S- 0 0 28 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.961 96.5 -80.1-159.3 147.8 9.6 -4.6 -38.1 48 44 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.120 49.3 170.4 -54.7 149.4 10.7 -8.2 -37.1 49 45 A H > - 0 0 52 3,-0.3 3,-1.7 -4,-0.1 59,-0.0 -0.958 45.6-110.8-157.4 143.8 12.1 -8.6 -33.6 50 46 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.814 118.5 42.9 -49.3 -33.4 12.9 -11.8 -31.5 51 47 A F T 3 S+ 0 0 82 62,-0.1 2,-0.5 64,-0.1 65,-0.3 0.459 93.1 94.9 -95.8 -1.8 10.0 -11.2 -29.1 52 48 A L < - 0 0 20 -3,-1.7 -3,-0.3 1,-0.1 3,-0.1 -0.810 49.2-169.1 -93.7 126.2 7.3 -10.2 -31.7 53 49 A H S S- 0 0 130 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.796 81.0 -8.0 -75.2 -32.7 4.9 -13.0 -33.0 54 50 A R - 0 0 86 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.927 68.2-160.3-153.7 169.9 3.7 -10.5 -35.6 55 51 A Y - 0 0 68 -2,-0.3 2,-0.5 -3,-0.1 -9,-0.2 -0.957 36.2 -80.3-154.8 166.7 4.0 -6.8 -36.6 56 52 A Y - 0 0 0 -11,-2.8 2,-0.8 -2,-0.3 -31,-0.1 -0.638 35.9-159.6 -74.6 120.2 2.4 -4.0 -38.6 57 53 A Q > - 0 0 64 -2,-0.5 3,-1.2 1,-0.1 4,-0.1 -0.879 7.3-174.1-106.9 95.3 3.3 -4.4 -42.3 58 54 A R G > S+ 0 0 57 -2,-0.8 3,-1.1 1,-0.3 6,-0.3 0.725 80.3 63.2 -61.8 -28.9 2.6 -0.8 -43.7 59 55 A Q G 3 S+ 0 0 144 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.725 100.3 54.3 -67.6 -25.1 3.3 -2.0 -47.3 60 56 A L G < S+ 0 0 97 -3,-1.2 2,-0.6 1,-0.1 -1,-0.2 0.384 93.7 84.5 -87.8 -2.9 0.3 -4.3 -47.1 61 57 A S X - 0 0 8 -3,-1.1 3,-0.8 1,-0.1 -36,-0.1 -0.922 54.9-172.0-108.5 115.3 -2.0 -1.5 -46.0 62 58 A S T 3 S+ 0 0 110 -36,-1.9 -1,-0.1 -2,-0.6 -4,-0.0 0.630 87.2 56.9 -75.5 -13.8 -3.5 0.6 -48.9 63 59 A T T 3 S+ 0 0 38 -37,-0.4 -1,-0.2 -36,-0.1 -38,-0.1 0.479 80.6 118.0 -96.5 -4.1 -4.9 3.1 -46.4 64 60 A Y < - 0 0 48 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.359 43.0-169.0 -65.1 141.6 -1.5 3.9 -44.8 65 61 A R E -H 86 0A 140 21,-2.3 21,-2.6 -2,-0.1 2,-0.3 -0.977 16.2-137.6-135.2 121.4 -0.1 7.5 -45.0 66 62 A D E -H 85 0A 63 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.586 5.6-160.1 -75.5 133.5 3.5 8.4 -44.1 67 63 A L E - 0 0 63 17,-2.6 18,-0.2 -2,-0.3 -1,-0.1 0.482 31.0-130.2 -92.7 -3.6 3.8 11.6 -42.0 68 64 A R E S+ 0 0 217 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.908 70.6 113.9 53.6 47.3 7.6 12.0 -42.9 69 65 A K E - 0 0 101 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.980 56.2-142.9-146.0 133.9 8.5 12.5 -39.2 70 66 A G E -H 83 0A 45 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.549 8.7-154.7 -93.8 162.8 10.5 10.3 -37.0 71 67 A V E -H 82 0A 7 11,-2.2 11,-3.2 -2,-0.2 2,-0.4 -0.994 6.4-170.4-142.1 132.9 9.9 9.6 -33.3 72 68 A Y E -H 81 0A 116 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.974 4.9-176.3-131.1 113.0 12.5 8.5 -30.6 73 69 A V E -H 80 0A 7 7,-3.2 7,-1.7 -2,-0.4 2,-0.3 -0.845 2.8-175.5-116.9 93.6 11.2 7.4 -27.2 74 70 A P E -H 79 0A 60 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.717 4.2-172.0 -90.6 138.7 13.9 6.6 -24.6 75 71 A Y - 0 0 107 3,-3.2 37,-0.0 -2,-0.3 -2,-0.0 -0.577 49.3 -71.8-112.9-179.3 12.9 5.2 -21.1 76 72 A T S S- 0 0 151 -2,-0.2 3,-0.0 1,-0.1 0, 0.0 0.846 123.3 -18.2 -40.1 -51.0 14.9 4.5 -17.8 77 73 A Q S S+ 0 0 161 34,-0.1 -1,-0.1 33,-0.1 35,-0.1 0.637 129.4 68.3-126.0 -44.6 16.6 1.5 -19.5 78 74 A G + 0 0 10 33,-0.2 -3,-3.2 -4,-0.1 2,-0.3 -0.131 57.1 177.8 -75.3 169.4 14.4 0.6 -22.5 79 75 A K E -HI 74 110A 56 31,-2.3 31,-3.0 -5,-0.3 2,-0.3 -0.958 15.3-159.4-168.7 154.5 13.8 2.6 -25.8 80 76 A W E -HI 73 109A 4 -7,-1.7 -7,-3.2 -2,-0.3 2,-0.4 -0.991 4.2-159.7-143.0 146.0 12.1 2.6 -29.2 81 77 A E E +HI 72 108A 90 27,-3.1 27,-1.6 -2,-0.3 26,-1.4 -0.946 27.3 159.7-120.4 142.7 12.6 4.5 -32.4 82 78 A G E -HI 71 106A 6 -11,-3.2 -11,-2.2 -2,-0.4 2,-0.4 -0.909 37.7-111.1-155.2-178.9 9.9 4.9 -35.0 83 79 A E E -HI 70 105A 42 22,-1.7 22,-3.2 -2,-0.3 2,-0.3 -0.988 32.5-130.1-126.0 130.9 8.2 6.5 -38.0 84 80 A L E + I 0 104A 2 -15,-2.9 -17,-2.6 -2,-0.4 -16,-0.5 -0.598 41.8 131.2 -85.9 142.1 5.0 8.5 -37.8 85 81 A G E -HI 66 103A 1 18,-1.8 18,-2.7 -19,-0.3 2,-0.3 -0.920 43.1-111.4-164.5-176.7 2.0 7.9 -40.0 86 82 A T E +HI 65 102A 22 -21,-2.6 -21,-2.3 -2,-0.3 2,-0.3 -0.933 34.5 153.7-129.7 156.8 -1.8 7.5 -40.0 87 83 A D E - 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