==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-SEP-09 3IXK . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.BORKAKOTI,J.D.LINDBERG,S.NYSTROM . 1117 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47572.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 759 67.9 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 . 329 29.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 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 . 127 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 7.0 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 8 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 . 4 15 9 6 6 14 2 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 2 0 5 1 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 46 A S > 0 0 72 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 145.2 -26.7 12.7 18.6 2 47 A F G >> + 0 0 55 1,-0.2 3,-1.8 2,-0.2 4,-0.7 0.774 360.0 59.2 -65.7 -36.0 -23.2 11.5 17.9 3 48 A V G 34 S+ 0 0 0 1,-0.3 3,-0.4 2,-0.2 -1,-0.2 0.773 97.0 63.9 -68.3 -27.9 -22.2 13.3 14.7 4 49 A E G <4 S+ 0 0 68 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.613 105.2 45.9 -69.3 -11.4 -22.7 16.6 16.4 5 50 A M T X4 S+ 0 0 4 -3,-1.8 3,-1.5 -4,-0.2 162,-0.6 0.575 83.6 109.3-107.1 -12.4 -19.9 15.8 18.7 6 51 A V T 3< S+ 0 0 1 -4,-0.7 160,-0.2 -3,-0.4 -3,-0.0 -0.416 89.5 13.5 -64.5 138.8 -17.5 14.5 16.1 7 52 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.786 83.8 132.8 63.9 26.9 -14.6 17.1 15.7 8 53 A N < + 0 0 13 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.315 51.4 81.3 -89.0 7.9 -15.5 19.0 18.9 9 54 A L E +AB 19 165A 2 156,-2.3 156,-1.2 10,-0.1 2,-0.2 -0.888 53.1 168.2-106.8 151.4 -11.9 19.0 20.1 10 55 A R E +AB 18 164A 124 8,-1.8 8,-1.8 -2,-0.4 2,-0.2 -0.799 2.9 153.8-138.4 179.7 -9.3 21.5 18.9 11 56 A G E - B 0 163A 3 152,-0.6 152,-2.2 -2,-0.2 2,-0.4 -0.739 43.4 -99.8 165.4 154.9 -5.8 22.4 20.0 12 57 A K > - 0 0 72 104,-0.4 3,-2.8 -2,-0.2 4,-0.4 -0.747 62.6 -88.1 -88.0 143.1 -2.4 23.8 19.1 13 58 A S T 3 S+ 0 0 58 -2,-0.4 -1,-0.1 1,-0.3 146,-0.0 -0.241 114.4 9.9 -59.2 131.7 0.1 21.1 18.6 14 59 A G T 3 S+ 0 0 39 211,-0.1 -1,-0.3 1,-0.1 211,-0.1 0.452 112.5 89.5 78.3 1.7 1.8 20.2 22.0 15 60 A Q S < S- 0 0 51 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.522 91.8 -94.6-116.9 0.4 -0.7 22.4 23.9 16 61 A G - 0 0 20 -4,-0.4 2,-0.5 -5,-0.1 -1,-0.3 -0.212 30.8 -87.5 111.4 160.3 -3.6 20.1 24.7 17 62 A Y - 0 0 7 205,-0.3 17,-3.3 17,-0.3 2,-0.4 -0.922 46.4-174.2-106.2 129.9 -7.0 19.1 23.4 18 63 A Y E -AC 10 33A 2 -8,-1.8 -8,-1.8 -2,-0.5 2,-0.3 -0.953 15.7-150.7-127.3 147.9 -9.9 21.3 24.5 19 64 A V E -AC 9 32A 3 13,-2.3 13,-3.1 -2,-0.4 2,-0.2 -0.888 27.7-110.9-109.0 147.4 -13.6 21.2 24.2 20 65 A E E + C 0 31A 63 -12,-0.5 2,-0.3 -2,-0.3 11,-0.2 -0.527 44.3 165.7 -74.1 135.4 -16.0 24.3 24.1 21 66 A M E - C 0 30A 1 9,-2.7 9,-2.5 -2,-0.2 2,-0.4 -0.960 27.5-136.9-142.2 167.5 -18.3 24.9 27.1 22 67 A T E -DC 89 29A 16 67,-2.6 67,-2.2 -2,-0.3 2,-0.4 -0.993 12.8-170.8-127.6 140.0 -20.5 27.5 28.7 23 68 A V E > +DC 88 28A 1 5,-1.7 5,-2.5 -2,-0.4 65,-0.2 -0.988 48.2 3.3-120.1 135.5 -20.9 28.3 32.3 24 69 A G T 5S- 0 0 6 63,-2.7 36,-0.1 -2,-0.4 62,-0.1 -0.188 85.9 -42.6 101.8 178.4 -23.5 30.6 33.8 25 70 A S T 5S+ 0 0 33 1,-0.4 36,-3.7 2,-0.1 37,-0.2 -0.922 132.6 28.4-136.5 111.9 -26.6 32.7 32.9 26 71 A P T 5S- 0 0 95 0, 0.0 -1,-0.4 0, 0.0 -3,-0.1 0.545 119.3-106.9 -80.8 159.3 -26.2 34.1 30.5 27 72 A P T 5 - 0 0 83 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.228 28.0-153.9 -54.2 126.9 -23.8 31.4 29.1 28 73 A Q E < -C 23 0A 28 -5,-2.5 -5,-1.7 2,-0.0 2,-0.4 -0.898 17.1-130.2-104.5 133.8 -20.1 32.4 29.0 29 74 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.675 35.5 162.5 -92.7 129.0 -18.1 30.6 26.4 30 75 A L E -C 21 0A 2 -9,-2.5 -9,-2.7 -2,-0.4 2,-0.5 -0.997 36.8-125.1-142.7 150.3 -14.8 29.0 27.3 31 76 A N E -C 20 0A 4 -2,-0.3 88,-2.5 -11,-0.2 89,-1.0 -0.808 29.2-160.5 -92.9 127.8 -12.4 26.5 26.0 32 77 A I E -Ce 19 120A 0 -13,-3.1 -13,-2.3 -2,-0.5 89,-0.3 -0.942 17.7-125.6-119.0 117.3 -11.7 23.6 28.5 33 78 A L E -Ce 18 121A 15 87,-3.3 89,-3.2 -2,-0.5 2,-0.7 -0.349 28.0-128.1 -53.4 126.9 -8.7 21.3 28.4 34 79 A V E - e 0 122A 1 -17,-3.3 2,-0.5 87,-0.2 -17,-0.3 -0.729 35.0-179.2 -84.9 118.0 -9.9 17.7 28.4 35 80 A D E > + e 0 123A 8 87,-3.1 89,-2.4 -2,-0.7 3,-1.1 -0.846 25.8 174.7-130.9 98.9 -8.1 15.9 31.2 36 81 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.528 78.4 70.7 -81.5 -2.1 -8.5 12.2 32.2 37 82 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.193 102.6 35.8 -93.6 12.4 -5.8 12.4 34.8 38 83 A S < - 0 0 10 -3,-1.1 87,-3.4 84,-0.1 92,-0.1 -0.931 61.5-141.8-154.2-178.1 -7.7 14.6 37.2 39 84 A S + 0 0 2 90,-0.3 2,-0.5 -2,-0.3 100,-0.2 0.245 62.4 98.6-138.8 11.3 -11.2 15.2 38.6 40 85 A N - 0 0 3 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.913 57.5-144.6-111.4 133.1 -11.7 18.9 39.2 41 86 A F E +F 122 0A 8 -2,-0.5 62,-2.3 81,-0.2 2,-0.4 -0.838 36.2 166.4 -90.7 122.4 -13.6 21.2 36.8 42 87 A A E -Fg 121 103A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.988 17.6-176.2-147.2 135.8 -11.8 24.5 36.9 43 88 A V E -Fg 120 104A 0 60,-2.1 62,-3.3 -2,-0.4 77,-0.2 -0.963 38.6 -93.0-129.7 148.9 -11.7 27.8 34.9 44 89 A G E + g 0 105A 0 75,-2.8 11,-4.4 -2,-0.4 62,-0.1 -0.344 38.8 171.6 -46.9 121.8 -9.8 31.1 34.9 45 90 A A + 0 0 12 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.232 61.0 52.1-116.6 8.0 -11.9 33.6 37.0 46 91 A A S S- 0 0 31 59,-0.4 -1,-0.1 7,-0.1 9,-0.1 -0.999 95.8 -82.7-153.0 141.6 -9.2 36.3 37.0 47 92 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.157 48.7 171.4 -48.7 135.3 -7.1 38.3 34.5 48 93 A H > - 0 0 55 3,-0.2 3,-1.8 1,-0.1 5,-0.0 -0.979 40.5-124.5-146.4 140.2 -3.9 36.4 33.6 49 94 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.868 111.4 52.3 -58.2 -33.2 -1.5 37.4 30.9 50 95 A F T 3 S+ 0 0 84 64,-0.1 2,-0.3 -3,-0.1 67,-0.3 0.388 99.4 84.0 -83.9 9.7 -1.8 34.0 29.1 51 96 A L < - 0 0 18 -3,-1.8 -3,-0.2 1,-0.1 3,-0.1 -0.876 51.7-170.2-121.3 144.5 -5.6 34.2 29.0 52 97 A H S S+ 0 0 154 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.593 79.6 3.5-112.4 -15.1 -7.9 36.0 26.6 53 98 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.914 66.5-169.1-152.0 177.5 -11.2 35.6 28.5 54 99 A Y - 0 0 79 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.966 35.6 -81.7-164.8 165.0 -12.2 34.2 32.0 55 100 A Y - 0 0 2 -11,-4.4 2,-0.6 -2,-0.3 -31,-0.1 -0.631 36.2-160.4 -80.2 135.7 -15.2 33.3 34.0 56 101 A Q > - 0 0 61 -2,-0.3 3,-1.1 1,-0.1 4,-0.3 -0.931 3.5-167.2-121.2 104.0 -16.8 36.3 35.7 57 102 A R G > S+ 0 0 46 -2,-0.6 3,-1.0 1,-0.3 6,-0.3 0.783 84.1 57.7 -67.0 -27.7 -18.9 35.1 38.6 58 103 A Q G 3 S+ 0 0 140 1,-0.2 -1,-0.3 3,-0.1 -2,-0.0 0.715 98.0 60.9 -80.0 -21.9 -20.7 38.4 39.1 59 104 A L G < S+ 0 0 94 -3,-1.1 2,-0.5 1,-0.0 -1,-0.2 0.484 92.1 85.5 -76.6 -1.2 -22.0 38.4 35.5 60 105 A S X - 0 0 11 -3,-1.0 3,-0.7 -4,-0.3 -36,-0.1 -0.876 60.5-161.2-110.0 127.3 -23.9 35.1 36.2 61 106 A S T 3 S+ 0 0 103 -36,-3.7 -1,-0.1 -2,-0.5 -3,-0.1 0.446 92.7 47.4 -81.1 5.3 -27.4 35.0 37.7 62 107 A T T 3 S+ 0 0 31 -37,-0.2 -1,-0.2 -5,-0.1 23,-0.1 0.467 77.4 122.4-129.4 -9.9 -27.0 31.4 38.7 63 108 A Y < - 0 0 48 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.300 42.8-163.5 -44.0 132.9 -23.6 31.4 40.3 64 109 A R E -H 85 0A 154 21,-2.7 21,-1.7 -2,-0.0 -3,-0.0 -0.944 14.3-135.6-127.7 112.9 -23.7 30.1 43.9 65 110 A D E -H 84 0A 94 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.288 11.1-165.3 -51.5 142.4 -20.7 30.8 46.2 66 111 A L E - 0 0 70 17,-1.7 18,-0.2 2,-0.2 -1,-0.1 0.401 25.6-137.9-113.8 -3.1 -19.6 27.7 48.2 67 112 A R E + 0 0 226 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.894 66.4 110.9 50.9 46.6 -17.4 29.8 50.6 68 113 A K E - 0 0 98 15,-0.3 15,-2.3 2,-0.0 -2,-0.2 -0.976 58.7-136.4-149.4 144.2 -14.6 27.1 50.5 69 114 A G E -H 82 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.530 17.9-165.6-103.0 169.4 -11.2 27.3 49.0 70 115 A V E -H 81 0A 12 11,-1.9 11,-3.0 -2,-0.2 2,-0.3 -0.989 13.3-170.0-159.2 156.5 -9.3 24.9 46.9 71 116 A Y E -H 80 0A 90 -2,-0.3 9,-0.2 9,-0.3 -2,-0.0 -0.995 6.0-169.7-147.3 137.1 -5.9 24.1 45.5 72 117 A V E -H 79 0A 7 7,-2.6 7,-1.5 -2,-0.3 2,-0.3 -0.965 4.8-162.7-140.6 118.9 -4.9 21.5 42.9 73 118 A P E -H 78 0A 46 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.811 7.7-171.2 -95.0 140.9 -1.3 20.5 42.1 74 119 A Y E > -H 77 0A 54 3,-3.2 3,-0.7 -2,-0.3 -36,-0.0 -0.774 43.3 -95.2-120.7 170.4 -0.4 18.6 38.8 75 120 A T T 3 S+ 0 0 96 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.896 123.5 27.4 -43.0 -39.2 2.9 17.0 37.8 76 121 A Q T 3 S- 0 0 168 1,-0.2 2,-0.3 35,-0.0 -1,-0.2 0.416 128.0 -14.1-118.7 3.7 3.7 20.2 36.0 77 122 A G E < -H 74 0A 9 -3,-0.7 -3,-3.2 2,-0.0 2,-0.3 -0.935 56.0-143.8 169.8 172.9 2.0 23.2 37.5 78 123 A K E -HI 73 109A 82 31,-2.2 31,-2.9 -2,-0.3 2,-0.3 -0.953 7.1-167.2-157.4 167.8 -0.7 24.2 40.0 79 124 A W E -HI 72 108A 2 -7,-1.5 -7,-2.6 -2,-0.3 2,-0.3 -0.961 7.8-153.9-153.5 156.6 -3.5 26.7 40.8 80 125 A E E +HI 71 107A 81 27,-2.3 26,-1.6 -2,-0.3 27,-1.5 -0.859 27.7 143.9-126.0 170.8 -5.7 27.6 43.7 81 126 A G E -HI 70 105A 6 -11,-3.0 -11,-1.9 -2,-0.3 2,-0.4 -0.969 44.8 -68.2 179.7-170.8 -9.2 29.1 43.7 82 127 A E E -HI 69 104A 90 22,-1.8 22,-2.8 -2,-0.3 -13,-0.2 -0.911 40.6-134.1-115.4 126.8 -12.7 29.5 45.0 83 128 A L E + I 0 103A 0 -15,-2.3 -17,-1.7 -2,-0.4 -16,-0.4 -0.399 38.9 136.3 -79.1 161.4 -15.4 26.8 44.8 84 129 A G E -HI 65 102A 1 18,-0.8 18,-4.1 -19,-0.2 2,-0.3 -0.929 43.5-112.6 175.1 168.2 -19.0 27.3 43.7 85 130 A T E +HI 64 101A 19 -21,-1.7 -21,-2.7 -2,-0.3 2,-0.3 -0.844 34.4 162.2-116.0 155.1 -21.6 25.8 41.5 86 131 A D E - I 0 100A 0 14,-1.4 14,-2.3 -2,-0.3 2,-0.2 -0.940 44.5 -82.2-158.5 169.5 -23.1 27.2 38.3 87 132 A L E - I 0 99A 51 -2,-0.3 -63,-2.7 12,-0.2 2,-0.3 -0.557 49.3-175.2 -76.8 142.9 -25.0 25.9 35.2 88 133 A V E +DI 23 98A 2 10,-2.4 10,-2.4 -65,-0.2 2,-0.3 -1.000 11.6 171.7-143.4 138.7 -22.9 24.3 32.5 89 134 A S E -D 22 0A 28 -67,-2.2 -67,-2.6 -2,-0.3 8,-0.1 -0.978 28.0-131.0-145.0 167.3 -23.4 23.0 29.0 90 135 A I > - 0 0 13 4,-0.5 3,-1.3 6,-0.5 6,-0.2 -0.962 12.1-158.8-118.4 109.9 -21.4 21.7 26.1 91 136 A P T 3 S+ 0 0 55 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.977 95.8 35.9 -53.2 -63.2 -22.4 23.2 22.7 92 137 A H T 3 S+ 0 0 79 -72,-0.2 -84,-0.1 -84,-0.1 3,-0.1 -0.193 117.3 64.0 -82.7 46.2 -20.9 20.4 20.6 93 138 A G S < S- 0 0 2 -3,-1.3 -87,-0.1 -2,-1.0 75,-0.0 -0.524 103.7 -26.2-142.3-154.8 -21.8 17.7 23.1 94 139 A P - 0 0 15 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.342 68.8-108.5 -68.9 152.8 -25.1 16.3 24.5 95 140 A N S S+ 0 0 161 -6,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.514 79.0 100.9 -89.2 71.1 -28.0 18.7 24.5 96 141 A V - 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