==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-FEB-12 4DJX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,J.CUMMING . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 225 28.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 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 . 83 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 6 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 7 4 6 6 8 0 0 2 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 2 0 4 0 0 0 0 0 0 0 0 2 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 58 A G 0 0 61 0, 0.0 3,-0.4 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 102.3 36.8 -15.4 29.5 2 59 A S + 0 0 100 181,-0.3 3,-0.2 1,-0.2 182,-0.1 0.421 360.0 61.5 -94.7 2.2 33.8 -17.3 28.2 3 60 A F >> + 0 0 61 1,-0.1 3,-1.8 2,-0.1 4,-1.3 -0.331 53.9 150.0-125.1 55.6 32.7 -14.9 25.5 4 61 A V T 34 + 0 0 117 -3,-0.4 3,-0.2 1,-0.3 -1,-0.1 0.806 68.8 62.1 -55.0 -36.3 35.7 -14.8 23.1 5 62 A E T 34 S+ 0 0 93 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.758 113.1 36.7 -64.1 -24.5 33.5 -14.2 20.0 6 63 A M T X4 S+ 0 0 11 -3,-1.8 3,-1.3 171,-0.0 172,-0.7 0.602 88.5 107.9-102.6 -17.8 32.4 -10.8 21.5 7 64 A V T 3< S+ 0 0 37 -4,-1.3 170,-0.1 1,-0.3 172,-0.0 -0.436 90.0 11.9 -64.2 137.3 35.5 -9.7 23.3 8 65 A D T 3 S+ 0 0 91 149,-0.1 -1,-0.3 -2,-0.1 169,-0.2 0.731 85.0 131.4 68.9 31.3 37.2 -6.7 21.5 9 66 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.3 0.436 49.5 84.0 -93.4 2.2 34.1 -6.1 19.2 10 67 A L E -AB 20 176A 1 166,-2.5 165,-2.7 147,-0.1 166,-0.8 -0.738 50.5-178.5-105.4 154.9 34.0 -2.3 19.9 11 68 A R E +A 19 0A 72 8,-1.8 8,-2.8 -2,-0.3 2,-0.3 -0.922 37.8 60.2-136.6 164.5 35.8 0.6 18.3 12 69 A G E -A 18 0A 7 158,-0.5 2,-0.3 161,-0.3 6,-0.2 -0.795 62.7-102.0 119.9-160.1 35.8 4.3 18.9 13 70 A K E >> -A 17 0A 67 4,-1.4 4,-2.2 -2,-0.3 3,-0.8 -0.963 34.9 -91.4-162.6 167.2 36.5 6.7 21.8 14 71 A S T 34 S+ 0 0 10 -2,-0.3 325,-0.2 1,-0.2 326,-0.1 0.843 117.9 53.9 -60.7 -36.0 34.8 8.8 24.4 15 72 A G T 34 S+ 0 0 30 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.752 124.7 22.9 -69.9 -26.4 34.6 12.0 22.3 16 73 A Q T <4 S- 0 0 53 -3,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.466 114.1-106.0-119.3 -5.0 32.9 10.3 19.3 17 74 A G E < -A 13 0A 10 -4,-2.2 -4,-1.4 17,-0.1 2,-0.4 -0.004 27.4 -89.3 96.7 158.9 31.3 7.3 20.8 18 75 A Y E -A 12 0A 4 215,-0.4 17,-2.9 17,-0.4 2,-0.3 -0.878 44.7-167.8-105.6 139.2 31.9 3.5 20.8 19 76 A Y E -AC 11 34A 5 -8,-2.8 -8,-1.8 -2,-0.4 2,-0.3 -0.905 14.9-152.9-132.9 157.9 30.4 1.4 18.1 20 77 A V E -AC 10 33A 2 13,-2.5 13,-2.9 -2,-0.3 2,-0.3 -0.898 30.6-107.7-122.7 151.5 29.8 -2.2 17.1 21 78 A E E + C 0 32A 60 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.627 43.5 172.3 -78.4 138.1 29.4 -3.8 13.7 22 79 A M E - C 0 31A 0 9,-3.1 9,-2.6 -2,-0.3 2,-0.4 -0.890 22.6-139.6-135.8 163.9 25.9 -4.8 12.8 23 80 A T E -DC 90 30A 16 67,-2.7 67,-2.0 -2,-0.3 2,-0.4 -0.982 14.7-170.6-123.3 148.0 24.1 -6.1 9.7 24 81 A V E > +DC 89 29A 1 5,-2.1 5,-2.3 -2,-0.4 65,-0.2 -0.995 44.9 2.3-133.3 141.4 20.7 -5.2 8.4 25 82 A G T 5S- 0 0 5 63,-2.2 4,-0.1 -2,-0.4 36,-0.1 -0.036 88.3 -43.5 84.9 178.0 18.6 -6.7 5.7 26 83 A S T 5S+ 0 0 30 2,-0.2 36,-2.5 1,-0.1 37,-0.3 -0.985 131.0 29.2-133.6 116.5 18.8 -9.6 3.2 27 84 A P T 5S- 0 0 100 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.625 121.4-102.4 -65.3 158.1 21.5 -9.8 1.8 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.285 30.1-153.5 -62.0 135.3 23.1 -8.4 4.9 29 86 A Q E < -C 24 0A 31 -5,-2.3 -5,-2.1 -4,-0.1 2,-0.3 -0.952 17.1-136.1-106.9 119.0 24.2 -4.7 4.8 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.615 31.1 166.4 -79.4 134.2 27.1 -4.0 7.1 31 88 A L E -C 22 0A 2 -9,-2.6 -9,-3.1 -2,-0.3 2,-0.4 -0.983 35.2-124.5-142.4 152.1 26.9 -0.8 9.3 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.839 33.2-162.9 -97.5 131.5 28.8 0.5 12.3 33 90 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.5 -2,-0.4 89,-0.3 -0.968 18.9-121.8-129.0 127.2 26.4 1.4 15.1 34 91 A L E -Ce 19 122A 17 87,-3.0 89,-3.2 -2,-0.4 2,-0.7 -0.394 25.5-131.2 -62.7 132.3 26.9 3.6 18.2 35 92 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.743 34.2 179.2 -87.7 114.8 26.3 1.6 21.5 36 93 A D E > + e 0 124A 17 87,-2.4 89,-2.7 -2,-0.7 3,-1.0 -0.872 27.5 176.3-128.9 102.2 23.9 3.9 23.4 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.457 81.0 69.2 -79.2 2.8 22.6 3.0 26.8 38 95 A G T 3 S+ 0 0 14 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.209 101.3 39.0-103.6 10.8 20.9 6.5 27.0 39 96 A S < - 0 0 21 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.929 62.2-144.4-150.7 172.4 18.2 5.9 24.3 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.277 62.6 96.0-132.4 14.2 16.0 3.2 23.0 41 98 A N - 0 0 10 89,-0.1 83,-1.7 98,-0.1 2,-0.7 -0.858 60.0-142.3-106.5 144.7 15.7 3.4 19.2 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.905 38.3 170.5 -97.0 109.6 17.7 1.5 16.6 43 100 A A E -Fg 122 104A 0 79,-2.2 79,-2.9 -2,-0.7 2,-0.4 -0.998 10.3-176.7-133.0 126.1 18.1 4.3 14.0 44 101 A V E -Fg 121 105A 0 60,-2.6 62,-3.1 -2,-0.4 77,-0.3 -0.979 36.3 -99.5-128.6 144.1 20.3 4.1 11.0 45 102 A G E + g 0 106A 1 75,-3.2 11,-3.1 -2,-0.4 62,-0.1 -0.322 41.1 172.0 -55.2 130.0 21.3 6.4 8.2 46 103 A A + 0 0 10 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.135 57.8 44.2-131.4 17.6 19.1 5.5 5.2 47 104 A A S S- 0 0 28 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.969 99.3 -72.4-156.0 154.7 19.9 8.3 2.7 48 105 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.178 50.6 171.9 -54.6 141.0 23.1 10.0 1.5 49 106 A H > - 0 0 52 3,-0.4 3,-2.2 -4,-0.1 5,-0.1 -0.968 42.5-118.6-147.9 142.3 24.8 12.4 4.0 50 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.749 115.3 48.3 -54.7 -27.2 28.2 14.2 3.7 51 108 A F T 3 S+ 0 0 89 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.342 100.2 79.3 -95.9 4.3 29.4 12.4 6.8 52 109 A L < - 0 0 19 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.948 46.3-177.5-115.5 133.3 28.3 8.9 5.8 53 110 A H S S+ 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.466 81.2 21.6-102.8 -3.3 30.2 6.7 3.3 54 111 A R + 0 0 78 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.980 65.5 176.3-154.0 158.9 27.4 4.0 3.6 55 112 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.971 42.2 -78.1-158.5 163.3 23.8 3.8 4.6 56 113 A Y - 0 0 2 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.593 36.6-159.8 -71.0 123.9 20.9 1.3 4.8 57 114 A Q > - 0 0 61 -2,-0.4 3,-1.6 1,-0.2 4,-0.2 -0.859 7.4-174.2-108.8 91.5 19.3 0.8 1.4 58 115 A R G > S+ 0 0 42 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.818 80.5 62.4 -56.6 -36.5 15.8 -0.6 2.1 59 116 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.659 101.2 54.5 -66.0 -17.4 15.1 -1.2 -1.6 60 117 A L G < S+ 0 0 92 -3,-1.6 2,-0.6 1,-0.0 -1,-0.3 0.412 91.6 86.7 -94.4 0.8 17.9 -3.7 -1.7 61 118 A S X - 0 0 10 -3,-1.7 3,-1.1 -4,-0.2 -36,-0.1 -0.903 56.6-165.3-107.9 119.4 16.6 -5.8 1.2 62 119 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.705 92.6 52.8 -70.2 -19.6 14.1 -8.6 0.4 63 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.391 78.8 123.6 -99.9 3.2 13.2 -8.8 4.1 64 121 A Y < - 0 0 58 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.406 41.2-167.3 -64.2 134.9 12.4 -5.1 4.6 65 122 A R E -H 86 0A 149 21,-2.3 21,-2.2 -2,-0.1 2,-0.5 -0.997 13.7-140.0-125.5 126.7 8.9 -4.3 5.9 66 123 A D E -H 85 0A 95 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.746 8.3-164.5 -87.5 126.8 7.5 -0.8 5.8 67 124 A L E - 0 0 77 17,-1.9 18,-0.2 -2,-0.5 -1,-0.1 0.467 34.0-131.3 -88.1 -2.6 5.5 0.2 9.0 68 125 A R E + 0 0 223 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.897 68.2 111.3 56.7 46.3 4.1 3.2 7.0 69 126 A K E -H 84 0A 99 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.969 56.0-142.3-153.2 134.6 4.9 5.7 9.8 70 127 A G E -H 83 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.455 10.4-154.7 -89.9 164.3 7.3 8.6 10.2 71 128 A V E -H 82 0A 9 11,-2.5 11,-2.8 -2,-0.1 2,-0.5 -0.991 3.8-162.3-143.3 133.3 9.3 9.5 13.3 72 129 A Y E -H 81 0A 119 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 11.4-176.8-119.2 118.6 10.7 12.9 14.3 73 130 A V E -H 80 0A 4 7,-3.1 7,-1.5 -2,-0.5 2,-0.4 -0.814 1.9-176.7-123.8 96.3 13.3 12.9 17.0 74 131 A P E -H 79 0A 49 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.718 5.8-176.6 -91.5 136.6 14.7 16.2 18.3 75 132 A Y E > -H 78 0A 94 3,-3.6 3,-0.7 -2,-0.4 37,-0.0 -0.578 41.6-101.3-112.9-176.7 17.6 16.1 20.8 76 133 A T T 3 S+ 0 0 148 1,-0.2 -1,-0.1 -2,-0.2 2,-0.0 0.945 122.0 34.0 -70.0 -48.3 19.3 19.0 22.6 77 134 A Q T 3 S- 0 0 159 -3,-0.0 2,-0.3 35,-0.0 -1,-0.2 -0.241 133.0 -30.0-103.0 40.5 22.4 18.9 20.3 78 135 A G E < -H 75 0A 10 -3,-0.7 -3,-3.6 -2,-0.0 2,-0.3 -0.879 56.8-134.3 142.5-175.4 20.7 17.9 17.1 79 136 A K E -HI 74 110A 83 31,-2.4 31,-3.0 -5,-0.3 2,-0.3 -0.985 6.7-161.1-168.6 166.5 17.8 16.0 15.5 80 137 A W E -HI 73 109A 4 -7,-1.5 -7,-3.1 -2,-0.3 2,-0.4 -0.989 9.6-146.3-156.6 162.0 16.6 13.6 12.8 81 138 A E E +HI 72 108A 96 27,-3.2 26,-2.1 -2,-0.3 27,-1.7 -0.967 28.8 161.5-129.4 144.7 13.6 12.4 10.9 82 139 A G E -HI 71 106A 2 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.4 -0.942 36.9-109.0-157.8 176.8 13.0 8.9 9.7 83 140 A E E -HI 70 105A 83 22,-2.1 22,-3.1 -2,-0.3 -13,-0.2 -0.957 34.3-129.9-117.4 127.7 10.7 6.2 8.4 84 141 A L E +HI 69 104A 3 -15,-3.1 -17,-1.9 -2,-0.4 -15,-0.5 -0.547 42.5 133.5 -82.0 142.3 9.8 3.2 10.6 85 142 A G E -HI 66 103A 3 18,-1.6 18,-2.9 -19,-0.3 2,-0.3 -0.912 41.9-114.3-163.3-176.0 10.1 -0.4 9.4 86 143 A T E +HI 65 102A 16 -21,-2.2 -21,-2.3 -2,-0.3 2,-0.3 -0.934 31.6 159.0-131.0 156.9 11.4 -3.8 10.4 87 144 A D E - 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