==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-SEP-09 3IXJ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.BORKAKOTI,J.LINDBERG,S.NYSTROM . 1117 9 8 0 8 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 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 . 329 29.5 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 . 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 . 129 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 10.4 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 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 . 6 13 10 7 6 13 3 0 0 0 1 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 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 73 0, 0.0 3,-0.4 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 145.8 -26.8 12.7 18.2 2 47 A F >> + 0 0 64 1,-0.2 3,-1.1 2,-0.2 4,-0.6 0.779 360.0 64.5 -71.4 -29.3 -23.2 11.4 18.0 3 48 A V G >4 S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.837 95.1 60.1 -61.7 -34.8 -22.4 13.2 14.7 4 49 A E G 34 S+ 0 0 70 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.710 106.8 47.9 -64.1 -21.0 -22.9 16.5 16.4 5 50 A M G X4 S+ 0 0 5 -3,-1.1 3,-1.3 -4,-0.3 162,-0.7 0.545 84.6 106.5 -98.3 -12.1 -20.0 15.5 18.7 6 51 A V T << S+ 0 0 1 -3,-0.7 160,-0.1 -4,-0.6 -3,-0.0 -0.541 91.0 12.2 -70.3 134.3 -17.6 14.3 16.0 7 52 A D T 3 S+ 0 0 80 -2,-0.2 -1,-0.3 149,-0.1 159,-0.2 0.743 85.4 133.2 71.3 27.2 -14.7 16.9 15.6 8 53 A N < + 0 0 13 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.468 50.1 81.4 -87.3 -2.6 -15.7 18.7 18.8 9 54 A L E +AB 19 165A 4 156,-2.2 156,-1.0 10,-0.1 2,-0.2 -0.851 54.0 170.5-104.4 141.1 -12.0 18.9 20.0 10 55 A R E +AB 18 164A 119 8,-2.1 8,-2.5 -2,-0.4 2,-0.2 -0.774 6.8 139.4-130.1 177.5 -9.5 21.4 18.9 11 56 A G E - B 0 163A 1 152,-0.9 152,-2.2 -2,-0.2 2,-0.3 -0.812 45.5 -89.6 162.0 168.5 -6.0 22.5 20.0 12 57 A K >> - 0 0 63 104,-0.4 3,-2.8 4,-0.4 4,-0.7 -0.782 59.5 -85.1 -98.0 147.7 -2.5 23.5 19.0 13 58 A S T 34 S+ 0 0 56 -2,-0.3 290,-0.1 1,-0.3 -1,-0.1 -0.264 113.7 0.7 -56.4 119.1 0.3 20.9 18.5 14 59 A G T 34 S+ 0 0 38 -2,-0.1 -1,-0.3 211,-0.1 211,-0.1 0.527 116.0 89.0 81.6 7.6 1.8 20.0 21.9 15 60 A Q T <4 S- 0 0 52 -3,-2.8 -2,-0.2 1,-0.2 98,-0.1 0.505 92.6 -83.1-119.2 -5.9 -0.5 22.4 23.8 16 61 A G < - 0 0 19 -4,-0.7 2,-0.5 101,-0.0 -4,-0.4 -0.079 29.0 -95.9 120.2 146.7 -3.6 20.4 24.6 17 62 A Y - 0 0 10 205,-0.3 17,-2.9 17,-0.3 2,-0.3 -0.842 45.1-174.7 -94.2 123.3 -7.0 19.0 23.4 18 63 A Y E -AC 10 33A 2 -8,-2.5 -8,-2.1 -2,-0.5 2,-0.3 -0.910 17.4-153.2-123.4 149.2 -9.9 21.2 24.4 19 64 A V E -AC 9 32A 2 13,-2.7 13,-2.9 -2,-0.3 2,-0.3 -0.902 28.8-111.7-112.0 146.8 -13.7 21.1 24.2 20 65 A E E + C 0 31A 57 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.618 43.2 168.9 -77.2 132.5 -16.1 24.1 24.0 21 66 A M E - C 0 30A 2 9,-2.6 9,-2.7 -2,-0.3 2,-0.4 -0.937 25.7-139.2-138.7 158.8 -18.3 24.6 27.1 22 67 A T E -DC 89 29A 15 67,-2.9 67,-2.1 -2,-0.3 2,-0.4 -0.991 14.4-167.2-123.1 137.2 -20.6 27.3 28.5 23 68 A V E > -DC 88 28A 2 5,-1.9 5,-1.6 -2,-0.4 65,-0.2 -0.974 47.3 -2.4-120.6 133.7 -20.8 28.2 32.2 24 69 A G T 5S- 0 0 5 63,-2.7 4,-0.1 -2,-0.4 36,-0.1 -0.093 89.2 -40.2 89.8 176.9 -23.5 30.4 33.8 25 70 A S T 5S+ 0 0 32 1,-0.2 36,-2.5 2,-0.1 37,-0.3 -0.978 130.2 29.2-131.3 118.8 -26.6 32.4 32.8 26 71 A P T 5S- 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.598 120.5-101.0 -67.6 156.4 -26.4 33.9 30.2 27 72 A P T 5 - 0 0 85 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.187 30.2-154.5 -55.3 129.7 -23.8 31.3 28.8 28 73 A Q E < -C 23 0A 29 -5,-1.6 -5,-1.9 -4,-0.1 2,-0.3 -0.942 17.0-136.7-108.0 116.7 -20.1 32.2 28.9 29 74 A T E +C 22 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.544 31.7 165.6 -79.7 127.6 -18.2 30.4 26.3 30 75 A L E -C 21 0A 4 -9,-2.7 -9,-2.6 -2,-0.3 2,-0.5 -0.992 36.5-123.2-140.5 148.7 -14.8 28.9 27.3 31 76 A N E -C 20 0A 4 -2,-0.3 88,-3.1 -11,-0.2 89,-1.2 -0.819 32.4-160.1 -92.5 128.8 -12.4 26.4 25.9 32 77 A I E -Ce 19 120A 0 -13,-2.9 -13,-2.7 -2,-0.5 89,-0.3 -0.948 16.5-125.2-125.0 118.3 -11.7 23.6 28.3 33 78 A L E -Ce 18 121A 16 87,-2.7 89,-3.5 -2,-0.5 2,-0.6 -0.399 25.9-129.1 -60.5 122.4 -8.8 21.2 28.4 34 79 A V E + e 0 122A 0 -17,-2.9 2,-0.4 -2,-0.2 -17,-0.3 -0.675 35.2 177.4 -77.5 118.1 -9.9 17.5 28.3 35 80 A D E > + e 0 123A 9 87,-2.5 89,-3.2 -2,-0.6 3,-0.7 -0.913 26.7 173.9-134.5 105.4 -8.1 15.8 31.3 36 81 A T T 3 S+ 0 0 0 -2,-0.4 156,-0.5 87,-0.2 184,-0.2 0.482 79.1 72.5 -85.4 -3.7 -8.6 12.1 32.3 37 82 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.301 102.3 36.6 -89.8 6.9 -5.8 12.4 34.8 38 83 A S < - 0 0 9 -3,-0.7 87,-3.6 84,-0.2 92,-0.1 -0.894 61.1-144.6-149.3 176.4 -7.8 14.6 37.3 39 84 A S + 0 0 2 90,-0.4 2,-0.5 -2,-0.3 100,-0.3 0.329 64.3 101.3-130.8 4.2 -11.4 15.1 38.6 40 85 A N - 0 0 3 89,-0.1 83,-0.7 98,-0.1 2,-0.7 -0.833 55.9-149.8-102.2 128.6 -11.8 18.8 39.1 41 86 A F E +F 122 0A 8 -2,-0.5 62,-2.2 81,-0.2 2,-0.4 -0.870 34.6 164.4 -90.3 115.6 -13.6 21.1 36.7 42 87 A A E -Fg 121 103A 0 79,-2.2 79,-3.0 -2,-0.7 2,-0.3 -0.990 18.8-169.3-139.6 144.0 -11.9 24.5 36.9 43 88 A V E -Fg 120 104A 0 60,-2.2 62,-3.3 -2,-0.4 77,-0.2 -0.979 35.5 -98.4-132.9 146.2 -11.8 27.7 34.9 44 89 A G E + g 0 105A 1 75,-2.8 11,-3.5 -2,-0.3 62,-0.1 -0.410 41.8 169.1 -51.5 127.2 -9.8 30.9 34.8 45 90 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.3 -1,-0.1 0.213 58.0 52.8-131.1 9.2 -11.9 33.5 36.7 46 91 A A S S- 0 0 29 59,-0.5 -1,-0.1 7,-0.1 9,-0.1 -0.980 98.9 -79.5-145.4 148.6 -9.3 36.3 37.1 47 92 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.196 50.0 175.5 -51.7 137.0 -7.1 38.2 34.5 48 93 A H > - 0 0 49 3,-0.3 3,-1.8 -4,-0.1 5,-0.0 -0.988 39.9-123.4-147.0 136.2 -4.0 36.2 33.5 49 94 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.759 115.0 46.6 -51.2 -28.9 -1.4 37.2 30.8 50 95 A F T 3 S+ 0 0 84 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.536 99.2 87.3 -92.6 -7.6 -2.0 33.9 29.0 51 96 A L < - 0 0 19 -3,-1.8 -3,-0.3 1,-0.1 3,-0.1 -0.771 46.1-178.1 -98.6 136.2 -5.8 34.2 29.1 52 97 A H S S+ 0 0 156 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.599 80.0 12.9-100.1 -20.3 -7.9 36.0 26.5 53 98 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.962 66.0-175.0-148.2 164.8 -11.1 35.3 28.4 54 99 A Y - 0 0 78 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.972 38.1 -81.9-154.9 164.5 -12.2 34.1 31.9 55 100 A Y - 0 0 2 -11,-3.5 2,-0.8 -2,-0.3 -31,-0.1 -0.603 35.1-158.3 -74.8 123.4 -15.3 33.2 33.9 56 101 A Q > - 0 0 64 -2,-0.4 3,-1.4 1,-0.2 4,-0.3 -0.858 8.6-174.9-107.8 96.4 -17.1 36.2 35.4 57 102 A R G > S+ 0 0 48 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.819 81.3 61.8 -61.6 -34.6 -19.1 35.0 38.3 58 103 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.688 100.2 56.5 -67.4 -18.1 -20.7 38.5 38.9 59 104 A L G < S+ 0 0 96 -3,-1.4 2,-0.5 -33,-0.0 -1,-0.3 0.476 92.0 86.7 -89.4 -4.3 -22.2 38.2 35.4 60 105 A S < - 0 0 14 -3,-1.4 3,-0.3 -4,-0.3 -36,-0.1 -0.852 55.3-166.1-105.8 129.6 -24.0 35.0 36.1 61 106 A S S S+ 0 0 103 -36,-2.5 -1,-0.1 -2,-0.5 -4,-0.0 0.582 92.5 50.9 -84.6 -10.8 -27.5 34.9 37.7 62 107 A T S S+ 0 0 30 -37,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.395 80.3 122.5-109.9 -0.4 -27.2 31.1 38.4 63 108 A Y - 0 0 53 -3,-0.3 2,-0.5 -6,-0.3 23,-0.2 -0.438 41.8-167.5 -60.7 128.4 -23.8 31.3 40.1 64 109 A R E -H 85 0A 148 21,-2.6 21,-2.3 -2,-0.2 2,-0.3 -0.984 15.7-136.8-122.0 122.5 -23.8 30.0 43.7 65 110 A D E -H 84 0A 87 -2,-0.5 19,-0.2 19,-0.2 18,-0.1 -0.567 9.4-165.1 -71.9 132.3 -20.8 30.6 46.0 66 111 A L E - 0 0 76 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.515 30.1-134.3 -95.7 -8.0 -19.8 27.5 48.0 67 112 A R E + 0 0 226 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.877 65.5 113.1 59.7 45.0 -17.7 29.6 50.4 68 113 A K E - 0 0 90 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.990 58.9-133.9-151.4 131.9 -14.7 27.3 50.3 69 114 A G E -H 82 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.415 22.0-170.7 -81.3 160.9 -11.2 27.5 48.9 70 115 A V E -H 81 0A 12 11,-2.0 11,-3.2 -2,-0.1 2,-0.4 -0.976 12.9-170.5-153.9 142.9 -9.5 24.9 46.8 71 116 A Y E -H 80 0A 85 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.995 7.3-164.4-129.6 137.9 -6.0 24.2 45.4 72 117 A V E -H 79 0A 5 7,-2.6 7,-1.6 -2,-0.4 2,-0.3 -0.972 5.2-159.4-125.4 116.8 -5.2 21.5 42.8 73 118 A P E +H 78 0A 43 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.731 12.7 177.9 -88.3 141.6 -1.6 20.3 42.2 74 119 A Y - 0 0 57 3,-2.6 -36,-0.0 -2,-0.3 -2,-0.0 -0.822 44.0-100.5-128.1 173.9 -0.6 18.5 39.0 75 120 A T S S+ 0 0 104 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.912 121.1 32.8 -59.2 -45.4 2.8 17.2 37.8 76 121 A Q S S- 0 0 139 1,-0.1 2,-0.2 35,-0.0 -1,-0.2 0.840 130.0 -27.1 -86.3 -37.0 3.4 20.2 35.5 77 122 A G - 0 0 8 34,-0.1 -3,-2.6 2,-0.0 2,-0.3 -0.822 53.5-131.4-159.0-162.7 1.7 23.0 37.5 78 123 A K E -HI 73 109A 79 31,-2.0 31,-2.7 -2,-0.2 2,-0.3 -0.985 8.9-168.7-160.8 159.0 -0.9 24.1 40.0 79 124 A W E -HI 72 108A 2 -7,-1.6 -7,-2.6 -2,-0.3 2,-0.3 -0.986 7.4-154.0-149.5 159.8 -3.7 26.5 40.7 80 125 A E E +HI 71 107A 87 27,-3.2 27,-2.0 -2,-0.3 26,-1.8 -0.950 27.5 139.1-131.1 157.1 -5.9 27.7 43.6 81 126 A G E -HI 70 105A 7 -11,-3.2 -11,-2.0 -2,-0.3 2,-0.4 -0.866 46.3 -69.6-167.4-159.3 -9.4 29.2 43.5 82 127 A E E -HI 69 104A 85 22,-1.7 22,-2.4 -2,-0.3 -13,-0.2 -0.969 40.7-125.6-126.1 127.2 -12.8 29.5 45.0 83 128 A L E + I 0 103A 0 -15,-3.1 -17,-2.2 -2,-0.4 -16,-0.6 -0.432 42.4 139.9 -76.4 143.3 -15.5 26.8 44.9 84 129 A G E -HI 65 102A 2 18,-1.6 18,-3.1 -19,-0.2 2,-0.3 -0.926 39.7-118.5-162.5 176.3 -19.0 27.4 43.5 85 130 A T E +HI 64 101A 17 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.969 32.2 159.7-129.3 148.3 -21.7 25.8 41.4 86 131 A D E - I 0 100A 0 14,-1.9 14,-2.3 -2,-0.3 2,-0.3 -0.968 45.8 -80.3-156.7 169.5 -23.2 27.0 38.1 87 132 A L E - I 0 99A 49 -2,-0.3 -63,-2.7 12,-0.2 2,-0.4 -0.605 49.3-170.8 -78.5 133.2 -25.2 25.8 35.1 88 133 A V E +DI 23 98A 1 10,-3.1 10,-2.6 -2,-0.3 2,-0.3 -0.982 11.6 171.0-132.9 136.0 -23.0 24.1 32.5 89 134 A S E -DI 22 97A 30 -67,-2.1 -67,-2.9 -2,-0.4 8,-0.1 -0.956 27.7-136.4-139.3 162.2 -23.5 22.9 28.9 90 135 A I > - 0 0 9 6,-0.5 3,-1.9 4,-0.5 6,-0.2 -0.951 12.4-155.5-118.8 104.7 -21.4 21.6 26.1 91 136 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.863 97.3 33.7 -48.0 -45.8 -22.5 23.1 22.7 92 137 A H T 3 S+ 0 0 80 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.292 115.4 70.4-108.0 45.1 -21.2 20.2 20.6 93 138 A G S < S- 0 0 3 -3,-1.9 2,-0.1 1,-0.3 -89,-0.0 -0.372 102.9 -30.3-127.7-152.1 -22.0 17.6 23.3 94 139 A P - 0 0 21 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.437 68.1-106.8 -67.9 147.0 -25.3 16.2 24.5 95 140 A N S S+ 0 0 165 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.427 82.1 105.2 -76.8 68.8 -28.3 18.6 24.4 96 141 A V - 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