==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-MAY-11 3RU1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 363 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 30.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.3 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 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 6.3 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+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 2 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 . 4 4 2 2 3 4 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 -1 A F >> 0 0 105 0, 0.0 3,-2.0 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 23.3 66.0 60.9 -16.6 2 0 A V T 34 + 0 0 126 1,-0.3 3,-0.4 2,-0.2 170,-0.0 0.706 360.0 70.9 -58.5 -22.7 69.4 59.9 -18.1 3 1 A E T 34 S+ 0 0 111 1,-0.2 -1,-0.3 3,-0.0 164,-0.0 0.881 103.1 41.3 -54.4 -42.0 71.0 62.2 -15.4 4 2 A M T X4 S+ 0 0 5 -3,-2.0 3,-1.5 164,-0.1 162,-0.7 0.476 85.1 115.8 -94.1 -5.4 70.0 59.7 -12.7 5 3 A V T 3< S+ 0 0 51 -4,-0.6 160,-0.1 -3,-0.4 -3,-0.0 -0.474 87.9 9.4 -66.7 133.0 70.8 56.4 -14.6 6 4 A D T 3 S+ 0 0 87 -2,-0.2 -1,-0.3 149,-0.1 159,-0.2 0.682 84.8 136.1 72.0 20.7 73.7 54.5 -12.8 7 5 A N < + 0 0 15 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.403 50.4 82.6 -79.9 4.3 73.6 56.9 -9.8 8 6 A L E +AB 18 164A 0 156,-2.5 156,-1.4 10,-0.1 2,-0.3 -0.922 51.3 165.3-114.1 137.1 73.8 53.9 -7.4 9 7 A R E +AB 17 163A 101 8,-2.0 8,-2.9 -2,-0.4 2,-0.3 -0.826 9.0 128.2-133.5 172.5 77.0 52.1 -6.2 10 8 A G E -AB 16 162A 2 152,-0.9 152,-1.6 -2,-0.3 2,-0.3 -0.979 46.3 -87.6 167.8-169.3 78.0 49.7 -3.5 11 9 A K E > - B 0 161A 85 4,-0.7 3,-2.8 -2,-0.3 4,-0.4 -0.964 55.4 -81.7-128.8 148.6 79.7 46.5 -2.5 12 10 A S T 3 S+ 0 0 61 148,-2.2 149,-0.0 -2,-0.3 4,-0.0 -0.229 117.0 5.0 -51.7 120.1 78.1 43.0 -2.3 13 11 A G T 3 S+ 0 0 40 211,-0.0 -1,-0.3 210,-0.0 211,-0.1 0.393 112.3 87.7 87.0 -1.8 76.3 42.8 1.1 14 12 A Q S < S- 0 0 43 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.349 91.3-113.9-112.7 4.1 77.0 46.4 2.1 15 13 A G - 0 0 20 -4,-0.4 -4,-0.7 17,-0.1 2,-0.4 -0.132 31.6 -72.1 91.8 173.4 73.9 48.1 0.5 16 14 A Y E -A 10 0A 11 17,-0.4 17,-3.1 205,-0.3 2,-0.3 -0.917 47.1-166.5-109.9 134.4 73.4 50.6 -2.3 17 15 A Y E -AC 9 32A 29 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.3 -0.874 11.1-155.4-123.5 152.8 74.3 54.2 -1.9 18 16 A V E -AC 8 31A 3 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.913 29.6-109.1-118.3 149.0 73.7 57.5 -3.7 19 17 A E E + C 0 30A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.631 44.3 173.5 -74.7 133.7 75.9 60.7 -3.6 20 18 A M E - C 0 29A 0 9,-2.8 9,-3.0 -2,-0.3 2,-0.4 -0.939 23.2-141.2-136.1 158.5 74.3 63.5 -1.7 21 19 A T E -DC 88 28A 17 67,-2.7 67,-2.1 -2,-0.3 2,-0.4 -0.974 15.7-171.9-120.9 142.9 75.3 67.0 -0.6 22 20 A V E > +DC 87 27A 0 5,-2.2 5,-2.5 -2,-0.4 65,-0.2 -0.981 45.4 2.2-130.2 142.8 74.5 68.6 2.8 23 21 A G T 5S- 0 0 4 63,-1.9 4,-0.2 -2,-0.4 36,-0.1 0.023 89.4 -46.6 81.7 174.4 75.0 72.1 4.0 24 22 A S T 5S+ 0 0 30 2,-0.2 36,-2.1 1,-0.1 37,-0.3 -0.988 129.4 34.1-132.1 121.1 76.4 75.3 2.5 25 23 A P T 5S- 0 0 94 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.590 121.3-100.0 -62.7 159.3 79.0 75.1 1.0 26 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.290 32.6-157.0 -62.1 127.5 77.9 71.6 -0.2 27 25 A Q E < -C 22 0A 26 -5,-2.5 -5,-2.2 -4,-0.2 2,-0.3 -0.934 16.2-137.8-105.0 118.9 79.5 68.7 1.7 28 26 A T E +C 21 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.551 29.1 169.2 -79.7 135.1 79.5 65.5 -0.4 29 27 A L E -C 20 0A 2 -9,-3.0 -9,-2.8 -2,-0.3 2,-0.5 -0.997 35.3-124.3-145.7 145.9 78.5 62.2 1.3 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.8 -11,-0.2 89,-0.9 -0.823 34.9-166.4 -91.4 125.5 77.7 58.6 0.2 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.3 -0.946 19.3-124.4-127.8 117.9 74.3 57.7 1.5 32 30 A L E -Ce 17 120A 17 87,-2.6 89,-3.6 -2,-0.5 2,-0.7 -0.313 24.3-129.8 -58.5 132.8 72.7 54.3 1.7 33 31 A V E + e 0 121A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.794 33.6 178.0 -87.7 114.3 69.3 54.1 0.0 34 32 A D E > + e 0 122A 15 87,-2.3 89,-2.9 -2,-0.7 3,-1.0 -0.876 25.2 177.0-130.6 103.0 66.9 52.5 2.5 35 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.397 81.6 66.6 -82.3 5.7 63.1 51.9 1.8 36 34 A G T 3 S+ 0 0 16 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.189 102.2 42.7-111.4 15.6 62.7 50.2 5.2 37 35 A S < - 0 0 29 -3,-1.0 87,-3.1 84,-0.2 86,-0.3 -0.924 61.8-149.1-146.4 173.2 63.4 53.2 7.4 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.284 60.5 100.0-133.1 8.3 62.4 56.9 7.4 39 37 A N - 0 0 10 89,-0.1 83,-1.2 98,-0.1 2,-0.9 -0.851 59.8-144.0 -99.2 134.6 65.3 58.9 9.0 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.870 38.7 170.6 -86.8 106.0 67.9 60.8 7.0 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-3.1 -2,-0.9 2,-0.3 -0.984 10.8-178.4-130.0 128.6 70.8 60.1 9.3 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.4 -2,-0.4 77,-0.3 -0.946 35.3 -98.6-130.3 146.8 74.5 60.8 8.7 43 41 A G E + g 0 104A 1 75,-3.4 11,-3.3 -2,-0.3 62,-0.1 -0.418 36.7 173.9 -57.0 130.7 77.9 60.4 10.4 44 42 A A + 0 0 16 60,-1.9 12,-0.2 9,-0.3 -1,-0.1 0.249 57.7 55.8-123.8 6.7 78.8 63.6 12.1 45 43 A A S S- 0 0 39 59,-0.3 2,-2.6 7,-0.1 5,-0.1 -0.956 95.1 -91.7-142.3 155.3 82.0 62.5 14.0 46 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.320 48.2 173.7 -74.3 63.3 85.3 60.8 13.0 47 45 A H > - 0 0 64 -2,-2.6 3,-2.0 1,-0.1 5,-0.0 -0.507 39.9-124.4 -58.9 134.0 84.4 57.2 13.5 48 46 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.734 109.2 60.1 -62.4 -22.1 87.5 55.3 12.2 49 47 A F T 3 S+ 0 0 71 64,-0.1 2,-0.4 62,-0.0 65,-0.4 0.659 90.1 97.5 -71.1 -19.1 85.3 53.3 9.7 50 48 A L < - 0 0 23 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.632 55.6-164.5 -91.7 130.4 84.3 56.6 8.0 51 49 A H S S- 0 0 122 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.771 82.7 -17.3 -68.9 -30.8 85.7 58.2 4.9 52 50 A R - 0 0 82 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.951 64.4-155.7-168.7 168.2 84.1 61.5 5.7 53 51 A Y - 0 0 69 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.986 36.0 -80.3-158.0 157.5 81.3 62.9 7.9 54 52 A Y - 0 0 4 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.478 35.9-160.4 -65.1 120.7 78.9 65.9 8.2 55 53 A Q > - 0 0 61 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 -0.833 8.8-176.4-107.4 91.4 80.7 68.9 9.7 56 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.7 1,-0.3 6,-0.2 0.806 78.2 67.7 -59.8 -32.3 77.9 71.1 11.0 57 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.685 97.3 54.1 -60.3 -21.5 80.4 73.8 12.0 58 56 A L G < S+ 0 0 97 -3,-1.9 2,-0.6 1,-0.1 -1,-0.3 0.433 91.3 89.8 -92.8 -0.1 81.2 74.4 8.2 59 57 A S X - 0 0 12 -3,-1.7 3,-0.9 -4,-0.2 -36,-0.1 -0.866 49.4-172.7-112.0 113.5 77.6 75.0 7.2 60 58 A S T 3 S+ 0 0 109 -36,-2.1 -1,-0.1 -2,-0.6 -3,-0.0 0.643 90.9 54.3 -72.8 -13.0 76.0 78.5 7.3 61 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.434 80.9 117.4-100.9 -0.8 72.6 77.0 6.6 62 60 A Y < - 0 0 51 -3,-0.9 2,-0.4 -6,-0.2 23,-0.2 -0.440 43.3-169.2 -68.5 137.6 72.6 74.5 9.5 63 61 A R E -H 84 0A 149 21,-2.4 21,-2.1 -2,-0.1 2,-0.3 -0.999 16.4-134.0-131.4 131.1 69.9 74.9 12.1 64 62 A D E -H 83 0A 63 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.629 10.3-166.9 -82.0 136.4 69.8 73.1 15.5 65 63 A L E - 0 0 84 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.418 33.1-135.8 -97.6 -3.4 66.5 71.5 16.6 66 64 A R E + 0 0 208 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.861 66.1 111.7 47.7 46.3 68.0 71.0 20.1 67 65 A K E - 0 0 105 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.992 56.8-140.1-145.0 141.1 66.6 67.5 20.3 68 66 A G E -H 81 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.478 8.2-151.8 -94.4 167.9 68.3 64.1 20.4 69 67 A V E -H 80 0A 6 11,-2.3 11,-2.6 -2,-0.2 2,-0.5 -0.985 4.9-166.0-144.3 129.1 67.3 60.9 18.8 70 68 A Y E -H 79 0A 126 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.976 5.5-176.4-123.0 121.4 68.1 57.4 20.0 71 69 A V E +H 78 0A 14 7,-2.9 7,-1.6 -2,-0.5 2,-0.2 -0.782 3.2 177.5-125.0 87.4 67.6 54.4 17.7 72 70 A P E +H 77 0A 77 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.580 16.1 150.7 -81.2 153.0 68.2 50.9 19.1 73 71 A Y E > -H 76 0A 78 3,-2.5 3,-1.0 -2,-0.2 2,-0.6 -0.832 48.2 -31.0-156.6-167.1 67.6 47.9 16.8 74 72 A T T 3 S- 0 0 134 1,-0.3 3,-0.1 -2,-0.2 0, 0.0 -0.922 125.7 -14.8-105.9 113.2 68.7 44.3 16.1 75 73 A Q T 3 S+ 0 0 146 -2,-0.6 -1,-0.3 1,-0.0 2,-0.3 -0.142 127.1 17.2-125.0 91.6 71.5 44.3 16.9 76 74 A G E < -H 73 0A 3 -3,-1.0 -3,-2.5 2,-0.0 2,-0.3 -0.925 56.8-127.5-173.9-167.1 73.0 47.8 17.3 77 75 A K E -HI 72 108A 28 31,-1.9 31,-2.6 -2,-0.3 2,-0.3 -0.982 7.3-163.5-154.6 157.5 72.1 51.4 17.7 78 76 A W E +HI 71 107A 14 -7,-1.6 -7,-2.9 -2,-0.3 2,-0.3 -0.963 16.3 178.6-133.7 154.7 72.7 54.8 16.3 79 77 A E E +HI 70 106A 54 27,-2.2 26,-2.1 -2,-0.3 27,-1.7 -0.988 9.7 139.7-148.9 156.2 72.0 58.0 18.1 80 78 A G E -HI 69 104A 4 -11,-2.6 -11,-2.3 -2,-0.3 2,-0.4 -0.939 44.3 -69.6-171.0-166.1 72.3 61.7 17.4 81 79 A E E -HI 68 103A 81 22,-2.1 22,-2.9 -2,-0.3 2,-0.2 -0.927 42.8-130.0-116.5 128.3 71.3 65.3 17.4 82 80 A L E + I 0 102A 5 -15,-3.2 -17,-2.3 -2,-0.4 -15,-0.5 -0.554 40.3 138.4 -84.5 140.5 68.5 66.6 15.2 83 81 A G E -HI 64 101A 2 18,-1.8 18,-2.9 -19,-0.2 2,-0.3 -0.894 40.1-119.5-155.4-177.7 68.8 69.6 12.9 84 82 A T E +HI 63 100A 20 -21,-2.1 -21,-2.4 -2,-0.3 2,-0.3 -0.952 33.4 155.9-129.0 155.0 67.8 70.8 9.4 85 83 A D E - 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