==== 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 27-JUN-12 4AZY . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.M.SWAHN,K.KOLMODIN,S.KARLSTROM,S.VONBERG,P.SODERMAN,J.HOLE . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16250.0 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 . 116 30.9 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 . 42 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.2 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 . 2 5 3 2 2 5 0 0 1 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 61 0, 0.0 95,-0.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 31.8 -20.8 -2.4 -30.5 2 500 A S >> - 0 0 67 93,-0.1 3,-0.8 1,-0.1 4,-0.7 -0.442 360.0-100.9 -84.3 161.6 -22.7 -2.0 -27.1 3 501 A F H >> S+ 0 0 79 1,-0.3 4,-1.0 2,-0.2 3,-0.9 0.821 123.7 59.2 -50.8 -37.2 -21.1 -2.0 -23.6 4 502 A V H >4 S+ 0 0 109 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.907 105.2 48.3 -57.6 -47.0 -22.2 -5.7 -23.2 5 1 A E H <4 S+ 0 0 128 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.585 109.6 55.3 -71.3 -11.0 -20.1 -6.6 -26.4 6 2 A M H X< S+ 0 0 3 -3,-0.9 3,-1.3 -4,-0.7 160,-0.6 0.643 82.4 106.5 -93.5 -21.0 -17.1 -4.6 -24.8 7 3 A V T << S+ 0 0 38 -4,-1.0 158,-0.1 -3,-0.7 -3,-0.0 -0.346 88.0 13.7 -61.7 141.8 -17.1 -6.6 -21.6 8 4 A D T 3 S+ 0 0 121 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.709 83.6 133.4 62.5 29.2 -14.1 -9.0 -21.3 9 5 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.3 0.436 52.2 79.5 -86.9 0.6 -12.3 -7.3 -24.3 10 6 A L E +AB 20 164A 3 154,-2.3 154,-1.1 10,-0.1 2,-0.3 -0.863 51.9 173.2-109.4 147.0 -9.0 -7.2 -22.4 11 7 A R E +AB 19 163A 150 8,-1.9 8,-3.2 -2,-0.3 2,-0.3 -0.882 9.7 159.3-136.0 168.5 -6.4 -10.0 -21.8 12 8 A G E -A 18 0A 9 150,-1.3 2,-0.4 -2,-0.3 6,-0.2 -0.986 38.0-113.8-176.3 173.6 -3.0 -10.0 -20.3 13 9 A K > - 0 0 98 4,-0.8 3,-2.7 -2,-0.3 4,-0.2 -0.983 55.3 -90.9-121.0 130.3 -0.0 -11.8 -18.7 14 10 A S T 3 S+ 0 0 45 -2,-0.4 288,-0.1 1,-0.3 210,-0.0 -0.167 112.0 6.3 -46.8 127.4 0.8 -10.9 -15.0 15 11 A G T 3 S+ 0 0 28 209,-0.1 -1,-0.3 1,-0.1 209,-0.2 0.446 115.2 85.9 76.1 3.0 3.2 -8.0 -14.8 16 12 A Q S < S- 0 0 40 -3,-2.7 -2,-0.2 1,-0.3 98,-0.1 0.207 93.6-113.8-120.2 15.2 3.1 -7.5 -18.6 17 13 A G - 0 0 12 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 -0.089 30.1 -75.7 81.7 179.1 0.0 -5.3 -18.9 18 14 A Y E -A 12 0A 7 17,-0.4 17,-2.9 203,-0.3 2,-0.3 -0.958 44.6-161.5-118.3 139.5 -3.5 -5.6 -20.3 19 15 A Y E -AC 11 34A 10 -8,-3.2 -8,-1.9 -2,-0.4 2,-0.3 -0.889 10.7-155.2-127.7 154.6 -4.2 -5.5 -24.1 20 16 A V E -AC 10 33A 0 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.898 30.6-109.9-120.3 147.2 -7.1 -5.0 -26.4 21 17 A E E + C 0 32A 64 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.610 45.1 171.6 -78.7 138.0 -7.5 -6.2 -30.0 22 18 A M E - C 0 31A 0 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.929 25.5-137.2-137.4 165.4 -7.3 -3.5 -32.6 23 19 A T E -DC 90 30A 15 67,-2.8 67,-2.0 -2,-0.3 2,-0.4 -0.976 15.6-168.5-123.8 145.9 -7.0 -3.2 -36.3 24 20 A V E > +DC 89 29A 1 5,-2.0 5,-2.5 -2,-0.4 65,-0.2 -0.981 47.5 1.9-131.4 141.1 -4.8 -0.8 -38.2 25 21 A G T 5S- 0 0 6 63,-2.1 36,-0.1 -2,-0.4 4,-0.1 -0.024 87.9 -52.3 80.1-179.9 -4.9 0.1 -42.0 26 22 A S T 5S+ 0 0 44 2,-0.1 36,-2.0 1,-0.1 37,-0.5 -0.968 129.4 35.3-141.6 113.9 -7.0 -0.9 -44.9 27 23 A P T 5S- 0 0 93 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.594 121.2-105.1 -64.3 154.9 -7.4 -3.8 -45.4 28 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.354 28.5-156.2 -65.9 135.2 -7.4 -4.2 -41.6 29 25 A Q E < -C 24 0A 30 -5,-2.5 -5,-2.0 -2,-0.1 2,-0.3 -0.937 18.2-135.7-108.3 116.2 -4.3 -5.7 -39.9 30 26 A T E +C 23 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.618 32.3 165.9 -77.1 133.2 -5.2 -7.2 -36.5 31 27 A L E -C 22 0A 2 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.4 -0.986 36.5-123.3-143.6 151.1 -2.8 -6.4 -33.6 32 28 A N E -C 21 0A 15 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.825 33.1-163.6 -94.1 131.2 -3.0 -6.8 -29.8 33 29 A I E -Ce 20 121A 1 -13,-3.0 -13,-2.7 -2,-0.4 89,-0.2 -0.976 17.7-127.1-127.7 125.0 -2.4 -3.4 -28.1 34 30 A L E -Ce 19 122A 11 87,-2.6 89,-3.2 -2,-0.4 2,-0.7 -0.423 26.1-128.2 -66.2 131.7 -1.5 -2.7 -24.5 35 31 A V E - e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.753 32.7-177.0 -88.6 113.5 -3.9 -0.2 -22.8 36 32 A D E > + e 0 124A 18 87,-2.7 89,-2.5 -2,-0.7 3,-1.1 -0.857 27.4 174.9-124.1 102.9 -1.7 2.5 -21.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.483 82.5 68.4 -79.0 -2.7 -3.1 5.5 -19.3 38 34 A G T 3 S+ 0 0 14 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.295 101.5 42.1 -97.4 1.2 0.5 6.5 -18.6 39 35 A S < - 0 0 30 -3,-1.1 87,-3.0 84,-0.2 92,-0.1 -0.910 60.4-149.6-140.5 170.3 1.4 7.6 -22.2 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.239 64.8 95.4-127.7 8.2 -0.3 9.5 -25.1 41 37 A N - 0 0 12 89,-0.1 83,-1.6 98,-0.1 2,-0.8 -0.861 63.6-142.2-102.0 146.9 1.2 7.9 -28.2 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.921 38.4 174.0 -98.2 102.9 -0.4 5.1 -30.2 43 39 A A E -Fg 122 104A 3 79,-2.4 79,-3.0 -2,-0.8 2,-0.4 -0.985 7.2-178.9-122.5 122.5 2.9 3.3 -31.0 44 40 A V E -Fg 121 105A 0 60,-2.7 62,-3.1 -2,-0.4 77,-0.3 -0.975 36.3-101.9-128.5 143.1 3.0 -0.1 -32.8 45 41 A G E + g 0 106A 0 75,-3.3 11,-2.7 -2,-0.4 62,-0.2 -0.337 40.3 171.4 -55.6 128.1 5.7 -2.6 -33.9 46 42 A A + 0 0 11 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.141 58.7 46.8-131.9 18.6 6.2 -2.0 -37.7 47 43 A A S S- 0 0 27 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.968 98.9 -76.7-155.4 150.8 9.3 -4.1 -38.3 48 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.184 49.6 173.1 -54.1 147.2 10.3 -7.7 -37.4 49 45 A H > - 0 0 56 3,-0.3 3,-1.8 1,-0.1 59,-0.0 -0.974 42.9-117.8-152.5 143.2 11.5 -8.3 -33.8 50 46 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.797 117.7 44.7 -52.9 -31.0 12.3 -11.6 -31.9 51 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.481 94.4 96.6 -94.0 -0.9 9.4 -10.8 -29.4 52 48 A L < - 0 0 21 -3,-1.8 -3,-0.3 1,-0.1 3,-0.1 -0.789 49.7-169.4 -94.9 125.9 6.8 -9.8 -32.0 53 49 A H S S- 0 0 123 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.818 80.4 -14.7 -74.6 -33.0 4.3 -12.3 -33.3 54 50 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.900 69.1-154.5-159.3 171.6 3.2 -9.9 -36.1 55 51 A Y - 0 0 70 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.986 33.1 -80.9-157.2 162.2 3.6 -6.2 -36.9 56 52 A Y - 0 0 0 -11,-2.7 2,-0.8 -2,-0.3 -31,-0.1 -0.516 36.0-161.4 -69.8 119.4 2.1 -3.3 -38.8 57 53 A Q > - 0 0 62 -2,-0.4 3,-1.4 1,-0.2 4,-0.2 -0.874 6.9-174.5-107.5 95.3 3.0 -3.5 -42.6 58 54 A R G > S+ 0 0 45 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.796 79.2 66.3 -59.2 -35.0 2.4 0.1 -43.9 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.682 99.2 53.7 -61.5 -22.0 3.1 -1.0 -47.5 60 56 A L G < S+ 0 0 97 -3,-1.4 2,-0.6 1,-0.1 -1,-0.3 0.473 93.9 84.3 -90.7 -6.4 -0.1 -3.2 -47.4 61 57 A S X - 0 0 9 -3,-1.7 3,-0.5 -4,-0.2 -36,-0.1 -0.887 52.4-172.5-106.2 117.5 -2.3 -0.3 -46.3 62 58 A S T 3 S+ 0 0 107 -36,-2.0 -1,-0.1 -2,-0.6 -4,-0.0 0.691 90.2 56.7 -74.4 -21.5 -3.8 2.1 -49.0 63 59 A T T 3 S+ 0 0 28 -37,-0.5 -1,-0.2 25,-0.1 23,-0.1 0.588 80.4 116.1 -89.0 -10.2 -5.1 4.4 -46.3 64 60 A Y < - 0 0 42 -3,-0.5 2,-0.5 -6,-0.3 23,-0.2 -0.324 46.4-168.0 -57.5 132.0 -1.6 4.8 -44.7 65 61 A R E -H 86 0A 151 21,-2.7 21,-2.4 -2,-0.1 2,-0.3 -0.984 15.5-137.5-126.1 121.9 -0.4 8.4 -44.9 66 62 A D E -H 85 0A 72 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.591 7.8-162.5 -76.2 128.1 3.3 9.2 -44.2 67 63 A L E - 0 0 57 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.483 32.5-129.7 -88.4 -4.5 3.7 12.3 -42.0 68 64 A R E + 0 0 222 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.918 69.0 117.9 56.2 47.7 7.4 12.6 -43.0 69 65 A K E -H 84 0A 91 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.970 53.9-145.7-149.8 126.3 8.5 12.9 -39.3 70 66 A G E -H 83 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.540 9.4-155.6 -87.1 158.4 10.6 10.6 -37.1 71 67 A V E -H 82 0A 5 11,-2.1 11,-2.6 -2,-0.2 2,-0.5 -0.997 5.2-168.4-138.1 129.8 10.0 10.1 -33.4 72 68 A Y E -H 81 0A 121 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.992 4.1-174.9-126.1 118.5 12.7 9.1 -30.9 73 69 A V E +H 80 0A 11 7,-3.5 7,-1.2 -2,-0.5 2,-0.4 -0.675 6.8 173.3-121.5 79.6 11.6 8.0 -27.4 74 70 A P E +H 79 0A 50 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.677 14.9 175.2 -81.4 134.6 14.4 7.2 -24.9 75 71 A Y E > -H 78 0A 81 3,-3.0 3,-1.7 -2,-0.4 -2,-0.0 -0.917 46.7 -86.4-136.3 161.4 13.0 6.6 -21.4 76 72 A T T 3 S+ 0 0 136 -2,-0.3 -1,-0.0 1,-0.3 3,-0.0 0.793 124.2 27.4 -30.5 -55.9 14.4 5.5 -18.0 77 73 A Q T 3 S- 0 0 113 34,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.338 130.5 -29.3 -97.8 -1.3 14.3 1.7 -18.7 78 74 A G E < -H 75 0A 6 -3,-1.7 -3,-3.0 2,-0.0 2,-0.3 -0.962 58.9-112.0 176.3-161.4 14.5 1.5 -22.5 79 75 A K E -HI 74 110A 78 31,-2.5 31,-3.3 -2,-0.3 2,-0.3 -0.990 10.4-165.5-162.5 156.6 13.8 3.2 -25.9 80 76 A W E -HI 73 109A 17 -7,-1.2 -7,-3.5 -2,-0.3 2,-0.3 -0.976 7.5-172.6-144.0 149.9 11.8 3.1 -29.1 81 77 A E E +HI 72 108A 81 27,-2.3 26,-1.7 -2,-0.3 27,-1.5 -0.977 20.3 131.5-141.9 149.3 12.1 5.0 -32.4 82 78 A G E -HI 71 106A 5 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.4 -0.916 46.3 -78.6-170.7-163.4 9.9 5.2 -35.4 83 79 A E E -HI 70 105A 85 22,-1.9 22,-3.0 -2,-0.3 2,-0.3 -0.979 36.1-128.7-126.2 138.5 8.1 7.1 -38.1 84 80 A L E +HI 69 104A 2 -15,-3.2 -17,-2.1 -2,-0.4 -15,-0.5 -0.640 40.9 136.5 -90.2 145.1 4.9 9.0 -37.8 85 81 A G E -HI 66 103A 0 18,-1.6 18,-3.0 -2,-0.3 2,-0.3 -0.911 41.7-113.5-164.0-178.3 1.9 8.6 -40.1 86 82 A T E +HI 65 102A 20 -21,-2.4 -21,-2.7 -2,-0.3 2,-0.3 -0.951 34.6 156.5-130.1 151.6 -1.9 8.3 -40.0 87 83 A D E - 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