==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JUN-11 3SKG . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.K.MUCKELBAUER . 1544 4 11 11 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63180.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1032 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 430 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 0.9 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 . 6 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 . 178 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 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 12 1 4 1 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 7 9 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 . 16 12 9 14 9 16 3 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 3 1 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 99 0, 0.0 4,-1.9 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 10.9 5.2 16.8 58.9 2 0 A V T 34 + 0 0 125 1,-0.2 180,-0.0 2,-0.2 0, 0.0 0.810 360.0 58.3 -46.7 -42.7 8.6 14.9 59.0 3 1 A E T 34 S+ 0 0 114 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.768 110.5 45.8 -71.2 -20.4 6.8 11.6 58.5 4 2 A M T X4 S+ 0 0 2 -3,-0.7 3,-1.2 2,-0.0 172,-0.4 0.847 84.4 108.7 -91.1 -40.0 5.4 13.1 55.3 5 3 A V T 3< S+ 0 0 40 -4,-1.9 170,-0.1 1,-0.2 -3,-0.0 -0.016 83.8 14.6 -35.7 131.4 8.5 14.7 53.6 6 4 A D T 3 S+ 0 0 85 1,-0.1 167,-0.4 166,-0.0 169,-0.2 0.586 77.9 135.8 83.7 15.3 9.9 12.9 50.5 7 5 A N < + 0 0 12 -3,-1.2 12,-0.6 84,-0.1 168,-0.2 0.420 49.9 83.0 -83.7 4.3 6.9 10.7 49.8 8 6 A L E +AB 18 174A 1 166,-2.4 165,-1.9 10,-0.1 166,-0.6 -0.599 48.3 173.1 -99.2 163.9 6.9 11.3 46.1 9 7 A R E +A 17 0A 58 8,-1.5 8,-1.3 164,-0.3 2,-0.2 -0.898 38.7 68.2-153.3 168.8 8.9 9.7 43.3 10 8 A G E -A 16 0A 10 158,-0.6 2,-0.2 -2,-0.3 6,-0.2 -0.686 66.4-109.1 110.7-160.9 8.7 10.1 39.4 11 9 A K E >> -A 15 0A 47 4,-1.2 3,-2.3 -2,-0.2 4,-2.2 -0.973 34.9 -82.9-163.9 155.9 9.6 13.2 37.2 12 10 A S T 34 S+ 0 0 6 1,-0.2 3,-0.3 -2,-0.2 325,-0.2 0.820 121.7 48.9 -24.8 -62.8 7.9 15.9 35.0 13 11 A G T 34 S+ 0 0 23 1,-0.2 -1,-0.2 297,-0.2 221,-0.1 0.505 124.4 24.0 -74.6 -5.1 7.7 13.7 31.9 14 12 A Q T <4 S- 0 0 46 -3,-2.3 -1,-0.2 1,-0.1 -2,-0.2 0.418 114.3 -98.6-131.3 -7.4 6.1 10.6 33.4 15 13 A G E < -A 11 0A 10 -4,-2.2 -4,-1.2 -3,-0.3 2,-0.7 -0.038 25.5 -92.9 107.1 154.5 4.3 11.8 36.5 16 14 A Y E -A 10 0A 2 17,-0.4 17,-2.0 215,-0.3 -6,-0.2 -0.902 44.9-169.6-106.2 108.9 4.9 12.1 40.3 17 15 A Y E -AC 9 32A 0 -8,-1.3 -8,-1.5 -2,-0.7 2,-0.3 -0.647 10.8-163.3-101.0 155.0 3.5 9.2 42.1 18 16 A V E -AC 8 31A 8 13,-1.6 13,-3.0 -2,-0.2 2,-0.3 -0.961 29.3-104.0-130.3 149.1 2.9 8.5 45.8 19 17 A E E + C 0 30A 47 -12,-0.6 72,-0.3 -2,-0.3 2,-0.3 -0.550 41.6 165.0 -79.0 128.5 2.3 5.2 47.6 20 18 A M E - C 0 29A 2 9,-2.4 9,-3.4 -2,-0.3 2,-0.4 -0.963 25.1-140.9-129.0 157.0 -1.2 4.1 48.8 21 19 A T E -DC 88 28A 23 67,-1.4 67,-1.7 -2,-0.3 2,-0.4 -0.932 17.0-168.2-109.0 140.7 -2.7 0.8 49.9 22 20 A V E > +DC 87 27A 0 5,-3.3 5,-2.4 -2,-0.4 65,-0.2 -0.994 40.8 12.4-125.8 144.7 -6.3 -0.2 49.0 23 21 A G T 5S- 0 0 6 63,-2.4 36,-0.1 -2,-0.4 62,-0.1 -0.196 85.4 -46.5 101.4 168.8 -8.4 -3.1 50.3 24 22 A S T 5S+ 0 0 31 2,-0.1 36,-2.4 1,-0.1 37,-0.2 -0.982 133.7 26.5-126.9 115.8 -8.6 -5.6 53.0 25 23 A P T 5S- 0 0 98 0, 0.0 2,-0.3 0, 0.0 36,-0.1 0.740 122.2-105.5 -60.9 169.7 -6.0 -7.0 53.4 26 24 A P T 5 - 0 0 85 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.519 31.0-156.6 -79.2 133.8 -4.2 -3.9 52.0 27 25 A Q E < -C 22 0A 30 -5,-2.4 -5,-3.3 -2,-0.3 2,-0.2 -0.937 17.0-127.2-107.3 127.1 -2.8 -3.9 48.5 28 26 A T E +C 21 0A 48 -2,-0.5 2,-0.3 -7,-0.3 -7,-0.2 -0.485 33.1 162.9 -71.0 129.8 0.0 -1.5 47.5 29 27 A L E -C 20 0A 2 -9,-3.4 -9,-2.4 -2,-0.2 2,-0.6 -0.996 37.5-128.9-143.3 148.7 0.0 0.9 44.5 30 28 A N E -C 19 0A 2 -2,-0.3 88,-3.5 -11,-0.2 89,-1.2 -0.867 33.1-157.7 -86.1 122.3 1.9 4.0 43.3 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-1.6 -2,-0.6 89,-0.3 -0.909 17.7-118.3-102.0 126.4 -0.9 6.6 42.4 32 30 A L E -Ce 17 120A 16 87,-2.2 89,-3.2 -2,-0.5 2,-0.6 -0.339 26.0-128.7 -55.7 134.9 -0.2 9.5 39.9 33 31 A V E + e 0 121A 0 -17,-2.0 -17,-0.4 87,-0.2 2,-0.4 -0.836 37.4 169.9 -88.7 119.5 -0.6 12.8 41.6 34 32 A D E > + e 0 122A 9 87,-1.9 89,-2.8 -2,-0.6 3,-0.7 -0.889 23.1 177.7-139.5 103.5 -2.9 14.9 39.4 35 33 A T T 3 S+ 0 0 1 -2,-0.4 166,-0.2 1,-0.2 194,-0.1 0.278 79.0 68.2 -87.4 13.6 -4.3 18.1 40.6 36 34 A G T 3 S+ 0 0 11 88,-0.1 2,-0.3 164,-0.1 -1,-0.2 -0.010 101.2 38.1-131.7 22.7 -6.1 18.7 37.2 37 35 A S < - 0 0 11 -3,-0.7 87,-2.9 84,-0.1 86,-0.2 -0.858 65.5-146.4-151.1-175.9 -8.7 15.9 37.4 38 36 A S + 0 0 3 84,-0.3 2,-0.6 -2,-0.3 100,-0.4 0.341 57.5 105.5-142.7 -0.1 -10.8 14.5 40.3 39 37 A N - 0 0 5 89,-0.1 83,-1.3 98,-0.1 2,-0.9 -0.772 56.8-146.2 -89.4 126.7 -11.4 10.8 39.9 40 38 A F E +F 121 0A 7 -2,-0.6 62,-2.7 81,-0.3 2,-0.4 -0.837 36.4 165.7 -81.0 110.2 -9.5 8.5 42.1 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.5 -2,-0.9 2,-0.4 -0.969 21.3-171.5-135.8 141.6 -8.9 5.5 39.8 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-2.9 -2,-0.4 77,-0.3 -0.966 34.7-101.1-128.6 142.9 -6.7 2.4 39.8 43 41 A G E + g 0 104A 1 75,-2.6 11,-4.3 -2,-0.4 62,-0.1 -0.423 36.8 174.8 -66.3 137.7 -6.0 -0.2 37.2 44 42 A A + 0 0 11 60,-2.0 61,-0.2 9,-0.3 12,-0.1 0.700 56.3 53.0-122.6 -30.0 -8.0 -3.5 37.8 45 43 A A S S- 0 0 45 59,-1.0 9,-0.1 1,-0.1 -1,-0.1 -0.798 98.9 -74.3-105.8 153.8 -7.3 -5.8 34.9 46 44 A P - 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.017 52.1-178.8 -37.6 136.0 -3.9 -7.0 33.4 47 45 A H B > -N 50 0B 47 3,-0.5 3,-1.8 1,-0.1 5,-0.0 -0.989 37.1-127.3-150.6 136.8 -2.0 -4.5 31.3 48 46 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.870 113.7 41.7 -52.2 -37.1 1.2 -4.6 29.5 49 47 A F T 3 S+ 0 0 95 -3,-0.1 2,-0.6 64,-0.1 65,-0.3 0.500 100.8 90.1 -89.3 -4.2 2.6 -1.5 31.3 50 48 A L B < +N 47 0B 14 -3,-1.8 -3,-0.5 1,-0.1 3,-0.1 -0.853 46.1 179.5 -98.6 122.0 1.2 -2.6 34.6 51 49 A H S S+ 0 0 178 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.581 80.6 9.3 -92.9 -12.6 3.3 -4.7 37.0 52 50 A R - 0 0 90 -5,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.940 68.8-175.8-154.5 166.2 0.5 -4.7 39.5 53 51 A Y - 0 0 64 -2,-0.3 -9,-0.3 -9,-0.1 2,-0.2 -0.976 38.3 -76.5-162.7 162.2 -3.2 -3.7 39.7 54 52 A Y - 0 0 2 -11,-4.3 2,-0.5 -2,-0.3 -31,-0.1 -0.509 38.4-162.1 -72.5 134.5 -6.1 -3.5 42.0 55 53 A Q > + 0 0 66 -2,-0.2 3,-0.9 1,-0.1 -10,-0.1 -0.921 15.8 173.5-119.3 98.7 -7.9 -6.8 42.8 56 54 A R G > S+ 0 0 37 -2,-0.5 3,-2.8 1,-0.3 6,-0.2 0.969 78.8 69.0 -75.7 -48.4 -11.4 -6.5 44.2 57 55 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.747 105.7 51.7 -29.7 -24.7 -12.1 -10.2 44.1 58 56 A L G < S+ 0 0 94 -3,-0.9 2,-0.5 1,-0.1 -1,-0.3 0.254 91.5 76.0-108.4 8.9 -9.4 -10.0 46.9 59 57 A S X - 0 0 9 -3,-2.8 3,-0.8 -36,-0.1 -1,-0.1 -0.957 58.8-154.3-136.9 121.9 -10.5 -7.4 49.4 60 58 A S T 3 S+ 0 0 105 -36,-2.4 -1,-0.1 -2,-0.5 -4,-0.0 0.446 91.8 51.1 -74.2 -4.9 -13.1 -8.0 51.9 61 59 A T T 3 S+ 0 0 30 -37,-0.2 -1,-0.2 -36,-0.1 23,-0.1 0.527 77.5 120.9-116.5 -14.7 -14.2 -4.4 52.3 62 60 A Y < - 0 0 56 -3,-0.8 2,-0.4 -6,-0.2 23,-0.2 -0.042 46.6-160.2 -31.8 146.5 -14.6 -3.6 48.7 63 61 A R E -H 84 0A 137 21,-1.7 21,-3.0 0, 0.0 2,-0.3 -0.963 7.2-144.7-145.0 123.2 -18.2 -2.4 47.8 64 62 A D E -H 83 0A 83 -2,-0.4 19,-0.2 19,-0.3 18,-0.1 -0.675 8.6-168.3 -92.2 141.5 -19.5 -2.5 44.2 65 63 A L E - 0 0 64 17,-1.7 18,-0.1 -2,-0.3 -1,-0.1 0.137 35.9-124.4-120.7 15.6 -21.9 0.3 43.3 66 64 A R E + 0 0 221 16,-0.2 2,-0.4 1,-0.1 17,-0.1 0.814 68.9 124.4 47.0 45.1 -23.1 -1.2 40.0 67 65 A K E -H 82 0A 97 15,-0.6 15,-2.8 2,-0.0 -2,-0.2 -0.984 51.1-143.0-140.5 128.6 -22.1 1.8 38.0 68 66 A G E -H 81 0A 53 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.356 14.3-167.1 -76.8 167.6 -19.9 2.4 35.0 69 67 A V E -H 80 0A 13 11,-1.5 11,-3.1 -2,-0.1 2,-0.4 -0.955 10.3-164.1-161.6 131.6 -17.6 5.4 34.4 70 68 A Y E -H 79 0A 115 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 9.0-169.2-117.7 127.8 -15.7 6.8 31.3 71 69 A V E -H 78 0A 3 7,-2.7 7,-1.7 -2,-0.4 2,-0.5 -0.931 1.3-167.3-122.6 105.9 -12.9 9.3 31.9 72 70 A P E -H 77 0A 48 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.811 4.0-166.2 -87.7 127.9 -11.5 11.1 28.9 73 71 A Y - 0 0 51 3,-2.9 3,-0.2 -2,-0.5 -36,-0.0 -0.419 47.7 -89.7 -91.9-179.1 -8.2 13.1 29.4 74 72 A T S S+ 0 0 134 1,-0.4 2,-0.4 -2,-0.1 -1,-0.1 0.993 122.4 6.8 -59.1 -51.0 -7.0 15.6 26.7 75 73 A Q S S+ 0 0 154 34,-0.1 -1,-0.4 -3,-0.1 2,-0.0 -0.993 128.5 29.7-122.8 135.9 -5.2 12.6 25.2 76 74 A G - 0 0 5 -2,-0.4 -3,-2.9 -3,-0.2 2,-0.3 0.042 61.4-166.2 90.6 153.8 -5.8 9.1 26.7 77 75 A K E -HI 72 108A 79 31,-2.2 31,-3.0 -5,-0.3 2,-0.3 -0.918 4.4-154.2-173.8 139.9 -8.9 7.8 28.4 78 76 A W E -HI 71 107A 3 -7,-1.7 -7,-2.7 -2,-0.3 2,-0.3 -0.844 8.1-140.8-122.0 167.6 -10.0 4.9 30.5 79 77 A E E +HI 70 106A 101 27,-3.9 26,-2.8 -2,-0.3 27,-1.7 -0.964 31.9 166.2-125.6 144.2 -13.2 2.9 31.3 80 78 A G E -HI 69 104A 3 -11,-3.1 -11,-1.5 -2,-0.3 2,-0.6 -0.921 39.0-112.7-159.3 174.9 -14.2 1.6 34.7 81 79 A E E -HI 68 103A 83 22,-1.6 22,-2.1 -2,-0.3 -13,-0.2 -0.939 34.4-136.0-122.9 108.3 -16.4 0.2 37.4 82 80 A L E +HI 67 102A 0 -15,-2.8 -17,-1.7 -2,-0.6 -15,-0.6 -0.340 42.7 134.1 -67.1 145.6 -17.3 2.3 40.3 83 81 A G E -HI 64 101A 1 18,-0.5 18,-2.1 -19,-0.2 2,-0.3 -0.875 42.9-115.7-165.0-174.4 -17.1 0.8 43.9 84 82 A T E +HI 63 100A 14 -21,-3.0 -21,-1.7 -2,-0.3 2,-0.3 -0.989 30.6 164.2-137.3 152.4 -15.7 1.8 47.3 85 83 A D E - I 0 99A 0 14,-2.1 14,-1.8 -2,-0.3 2,-0.3 -0.978 45.1 -75.0-154.2 167.9 -12.9 0.5 49.6 86 84 A L E - 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