==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JUN-11 3SKF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.K.MUCKELBAUER . 774 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 216 27.9 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 . 89 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 8.1 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 . 6 6 6 6 4 8 0 2 0 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 -1 A F > 0 0 118 0, 0.0 4,-0.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 27.3 51.6 59.1 75.5 2 0 A V T 4 + 0 0 125 1,-0.2 180,-0.0 2,-0.2 0, 0.0 0.727 360.0 64.9 -73.6 -22.3 51.8 60.9 72.1 3 1 A E T 4 S+ 0 0 145 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.865 106.4 40.6 -64.3 -39.9 52.4 64.1 74.1 4 2 A M T >4 S+ 0 0 11 -3,-0.2 3,-1.4 174,-0.1 172,-0.8 0.606 89.8 110.5 -88.5 -15.8 55.7 62.9 75.4 5 3 A V T 3< S+ 0 0 37 -4,-0.8 170,-0.1 1,-0.2 -3,-0.0 -0.329 85.9 12.5 -63.8 142.4 56.9 61.2 72.2 6 4 A D T 3 S+ 0 0 91 1,-0.1 -1,-0.2 166,-0.0 169,-0.2 0.679 86.9 130.5 63.6 22.7 59.8 63.0 70.5 7 5 A N < + 0 0 19 -3,-1.4 12,-0.5 84,-0.1 2,-0.2 0.522 48.6 83.3 -84.8 -6.4 60.5 65.1 73.6 8 6 A L E +AB 18 174A 1 166,-1.7 165,-2.1 147,-0.1 166,-0.8 -0.638 53.3 179.8 -98.5 157.3 64.2 64.4 73.7 9 7 A R E +A 17 0A 89 8,-1.2 8,-3.0 164,-0.3 2,-0.3 -0.991 32.6 52.7-154.4 148.9 67.0 66.1 71.9 10 8 A G E -A 16 0A 6 158,-0.4 2,-0.3 -2,-0.3 6,-0.2 -0.917 66.0 -85.6 131.3-156.0 70.8 65.8 71.6 11 9 A K E >> -A 15 0A 58 4,-0.8 4,-1.1 -2,-0.3 3,-0.8 -0.961 34.9-101.0-154.3 163.6 73.4 63.2 70.9 12 10 A S T 34 S+ 0 0 8 -2,-0.3 3,-0.2 1,-0.2 325,-0.2 0.830 113.9 57.9 -60.7 -38.4 75.4 60.6 72.9 13 11 A G T 34 S+ 0 0 23 1,-0.2 -1,-0.2 2,-0.1 221,-0.2 0.812 123.6 21.7 -62.3 -31.8 78.7 62.6 73.1 14 12 A Q T <4 S- 0 0 55 -3,-0.8 -1,-0.2 1,-0.1 -2,-0.2 0.263 115.5-108.0-124.2 5.4 77.0 65.5 74.9 15 13 A G E < -A 11 0A 10 -4,-1.1 -4,-0.8 -3,-0.2 2,-0.4 0.332 27.5 -86.4 83.7 153.1 73.9 63.9 76.4 16 14 A Y E -A 10 0A 2 17,-0.4 17,-3.0 215,-0.3 2,-0.3 -0.814 44.7-162.7-100.6 132.6 70.2 64.0 75.6 17 15 A Y E -AC 9 32A 2 -8,-3.0 -8,-1.2 -2,-0.4 2,-0.3 -0.778 11.2-150.2-118.4 156.6 68.0 66.7 77.2 18 16 A V E -AC 8 31A 4 13,-2.7 13,-2.7 -2,-0.3 2,-0.4 -0.928 27.4-111.6-120.1 150.2 64.4 67.5 77.9 19 17 A E E + C 0 30A 64 -12,-0.5 72,-0.6 -2,-0.3 2,-0.3 -0.665 44.0 167.1 -80.6 127.1 62.7 70.8 78.2 20 18 A M E - C 0 29A 0 9,-2.8 9,-2.9 -2,-0.4 2,-0.4 -0.908 28.9-131.2-130.6 161.7 61.5 71.7 81.7 21 19 A T E -DC 88 28A 23 67,-2.8 67,-1.7 -2,-0.3 2,-0.5 -0.935 17.8-160.1-113.7 145.1 60.2 74.9 83.4 22 20 A V E > -DC 87 27A 0 5,-3.1 5,-0.9 -2,-0.4 65,-0.2 -0.970 46.4 -18.9-131.7 115.5 61.6 76.1 86.7 23 21 A G T 5S- 0 0 5 63,-3.2 4,-0.4 -2,-0.5 65,-0.1 0.005 89.0 -30.4 87.5 172.2 59.8 78.5 89.1 24 22 A S T 5S+ 0 0 39 2,-0.2 36,-2.7 -3,-0.0 37,-0.4 -0.961 128.9 30.3-114.5 124.2 57.0 81.1 88.9 25 23 A P T 5S- 0 0 97 0, 0.0 -3,-0.1 0, 0.0 36,-0.0 0.638 122.5 -93.8 -71.0 160.8 56.6 82.5 86.4 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.169 37.7-159.2 -55.9 120.9 57.8 79.5 84.4 27 25 A Q E < -C 22 0A 31 -5,-0.9 -5,-3.1 -4,-0.4 2,-0.3 -0.910 16.8-137.1-102.4 115.4 61.5 79.7 83.6 28 26 A T E +C 21 0A 50 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.585 30.4 166.2 -83.5 133.1 62.3 77.4 80.6 29 27 A L E -C 20 0A 2 -9,-2.9 -9,-2.8 -2,-0.3 2,-0.5 -0.997 35.8-126.2-146.2 144.2 65.5 75.3 80.7 30 28 A N E -C 19 0A 7 -2,-0.3 88,-3.0 -11,-0.2 89,-1.1 -0.834 33.0-162.9 -92.8 125.9 67.0 72.3 78.8 31 29 A I E -Ce 18 119A 0 -13,-2.7 -13,-2.7 -2,-0.5 89,-0.3 -0.943 17.4-125.7-125.0 119.1 67.9 69.6 81.2 32 30 A L E -Ce 17 120A 14 87,-3.5 89,-3.4 -2,-0.5 2,-0.6 -0.413 25.8-128.7 -60.0 127.1 70.3 66.6 80.6 33 31 A V E + e 0 121A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.722 32.3 180.0 -81.2 119.2 68.6 63.3 81.3 34 32 A D E > + e 0 122A 6 87,-2.1 89,-2.8 -2,-0.6 3,-0.9 -0.877 24.6 173.4-131.2 101.5 70.9 61.3 83.7 35 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.479 82.0 67.3 -80.6 -1.3 70.0 57.8 84.9 36 34 A G T 3 S+ 0 0 13 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.106 102.4 40.7-107.9 19.3 73.4 57.6 86.5 37 35 A S < - 0 0 10 -3,-0.9 87,-3.5 84,-0.2 92,-0.1 -0.938 60.8-145.9-153.2 175.3 72.9 60.3 89.2 38 36 A S + 0 0 2 90,-0.3 2,-0.5 -2,-0.3 100,-0.3 0.287 61.9 102.7-131.4 4.2 70.2 61.6 91.6 39 37 A N - 0 0 2 98,-0.1 83,-0.7 89,-0.1 2,-0.6 -0.841 55.8-149.0-101.3 126.9 70.6 65.3 91.8 40 38 A F E +F 121 0A 9 -2,-0.5 62,-2.3 81,-0.2 2,-0.3 -0.830 37.2 163.6 -84.3 122.3 68.4 67.8 90.0 41 39 A A E -Fg 120 102A 0 79,-2.5 79,-3.1 -2,-0.6 2,-0.3 -0.986 20.0-177.3-151.8 133.5 70.6 70.7 89.3 42 40 A V E -Fg 119 103A 0 60,-2.4 62,-3.3 -2,-0.3 77,-0.2 -0.933 38.1 -96.6-130.5 151.7 70.7 73.8 87.1 43 41 A G E + g 0 104A 1 75,-2.5 11,-3.5 -2,-0.3 62,-0.1 -0.468 36.7 177.6 -63.5 136.6 73.1 76.7 86.3 44 42 A A + 0 0 14 60,-2.3 12,-0.2 9,-0.2 61,-0.1 0.369 58.0 51.4-125.2 -3.6 72.2 79.7 88.5 45 43 A A S S- 0 0 36 59,-0.6 9,-0.1 7,-0.1 7,-0.1 -0.931 97.4 -77.3-136.8 154.7 74.9 82.2 87.5 46 44 A P - 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.215 53.4-178.9 -51.7 142.1 76.4 83.6 84.3 47 45 A H > - 0 0 44 3,-0.4 3,-2.5 1,-0.1 5,-0.1 -0.988 39.9-118.8-149.9 136.7 78.7 81.1 82.6 48 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.822 116.8 38.8 -35.5 -46.0 80.8 81.1 79.4 49 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 -3,-0.1 65,-0.3 0.282 99.0 91.0 -98.3 9.7 78.8 78.2 78.0 50 48 A L < - 0 0 19 -3,-2.5 -3,-0.4 1,-0.1 3,-0.1 -0.919 44.3-175.1-114.8 130.3 75.3 79.1 79.1 51 49 A H S S+ 0 0 180 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.524 81.4 7.4 -96.6 -8.9 72.8 81.2 77.1 52 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.949 69.7-176.8-162.5 160.8 70.3 81.2 80.0 53 51 A Y - 0 0 62 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.956 37.6 -68.3-157.5 171.8 70.2 80.2 83.7 54 52 A Y - 0 0 3 -11,-3.5 2,-0.6 -2,-0.3 -31,-0.1 -0.509 37.6-166.6 -74.0 125.5 68.1 79.8 86.8 55 53 A Q > + 0 0 61 -2,-0.3 3,-0.7 1,-0.2 -10,-0.1 -0.895 10.2 177.7-116.7 100.3 67.1 83.1 88.4 56 54 A R G > S+ 0 0 41 -2,-0.6 3,-2.7 1,-0.2 6,-0.3 0.919 79.7 61.8 -66.4 -47.4 65.8 82.5 91.9 57 55 A Q G 3 S+ 0 0 149 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.656 105.9 50.3 -50.5 -21.3 65.3 86.3 92.7 58 56 A L G < S+ 0 0 101 -3,-0.7 2,-0.6 1,-0.1 -1,-0.3 0.353 94.6 84.9-100.6 0.7 62.8 86.2 89.7 59 57 A S X - 0 0 8 -3,-2.7 3,-0.9 1,-0.1 -36,-0.1 -0.921 57.1-166.6-110.7 115.9 60.9 83.2 91.0 60 58 A S T 3 S+ 0 0 108 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.735 89.0 51.6 -68.9 -23.5 58.1 83.9 93.5 61 59 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.431 81.4 120.0 -97.6 -0.6 57.8 80.2 94.5 62 60 A Y < - 0 0 54 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.408 45.6-161.0 -66.4 137.2 61.4 79.6 95.2 63 61 A R E -H 84 0A 144 21,-2.2 21,-1.9 -2,-0.1 2,-0.4 -0.985 11.7-137.1-123.6 127.6 62.4 78.5 98.7 64 62 A D E -H 83 0A 87 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.698 13.4-172.8 -83.8 128.0 65.9 78.7 100.1 65 63 A L E - 0 0 81 17,-1.9 18,-0.2 -2,-0.4 -1,-0.1 0.434 32.6-135.3 -95.4 -3.6 67.1 75.7 102.1 66 64 A R E + 0 0 213 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.889 62.3 119.8 47.2 52.2 70.3 77.5 103.3 67 65 A K E - 0 0 106 15,-0.5 15,-3.1 2,-0.0 2,-0.3 -0.998 57.7-129.6-145.4 140.1 72.5 74.5 102.6 68 66 A G E -H 81 0A 57 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.664 19.8-165.4 -88.7 142.3 75.5 73.9 100.3 69 67 A V E -H 80 0A 5 11,-2.0 11,-3.0 -2,-0.3 2,-0.4 -0.994 8.6-175.4-129.0 138.9 75.8 71.0 97.9 70 68 A Y E -H 79 0A 109 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.997 6.1-171.3-129.3 123.5 78.9 69.7 96.0 71 69 A V E -H 78 0A 5 7,-2.2 7,-1.4 -2,-0.4 2,-0.6 -0.939 5.9-162.0-121.5 108.2 78.5 66.9 93.5 72 70 A P E -H 77 0A 45 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.805 9.1-166.2 -87.8 117.0 81.5 65.2 92.1 73 71 A Y E > -H 76 0A 48 3,-2.7 3,-0.6 -2,-0.6 -36,-0.0 -0.586 43.5 -93.4 -88.4 166.8 80.8 63.3 88.9 74 72 A T T 3 S+ 0 0 111 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.877 121.4 10.4 -49.8 -41.4 83.3 60.8 87.5 75 73 A Q T 3 S+ 0 0 144 34,-0.0 -1,-0.3 1,-0.0 2,-0.2 -0.806 128.2 30.9-142.9 101.0 84.6 63.7 85.3 76 74 A G E < -H 73 0A 6 -3,-0.6 -3,-2.7 -2,-0.3 2,-0.3 -0.398 59.9-157.8 127.5 150.6 83.2 67.1 86.2 77 75 A K E -HI 72 108A 83 31,-1.9 31,-2.3 -5,-0.2 2,-0.3 -0.984 3.2-165.0-154.7 152.1 82.0 68.7 89.4 78 76 A W E -HI 71 107A 2 -7,-1.4 -7,-2.2 -2,-0.3 2,-0.4 -0.999 11.3-148.4-142.7 146.8 79.7 71.5 90.6 79 77 A E E +HI 70 106A 104 27,-2.4 27,-2.3 -2,-0.3 26,-1.9 -0.915 33.7 156.2-106.9 139.8 79.1 73.5 93.7 80 78 A G E -HI 69 104A 6 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.4 -0.833 39.6-101.7-149.2-176.3 75.6 74.8 94.4 81 79 A E E -HI 68 103A 78 22,-1.6 22,-2.8 -2,-0.2 -13,-0.2 -0.981 34.3-123.9-122.9 128.1 72.9 76.1 96.8 82 80 A L E + I 0 102A 4 -15,-3.1 -17,-1.9 -2,-0.4 -16,-0.5 -0.447 47.5 133.7 -70.6 139.0 70.0 73.9 98.0 83 81 A G E -HI 64 101A 2 18,-0.9 18,-3.6 -19,-0.2 2,-0.2 -0.947 41.4-125.9-172.0 159.7 66.5 75.2 97.4 84 82 A T E +HI 63 100A 16 -21,-1.9 -21,-2.2 -2,-0.3 2,-0.3 -0.692 28.2 164.2-107.9 169.6 63.1 74.0 96.2 85 83 A D E - I 0 99A 0 14,-1.1 14,-2.2 -2,-0.2 2,-0.4 -0.936 45.1 -81.7-169.8 165.1 60.8 75.4 93.5 86 84 A L E - I 0 98A 53 -2,-0.3 -63,-3.2 12,-0.2 2,-0.4 -0.650 50.0-172.6 -76.6 128.3 57.8 74.5 91.4 87 85 A V E -DI 22 97A 0 10,-3.4 10,-2.4 -2,-0.4 2,-0.3 -0.977 8.7-178.4-128.9 133.7 58.9 72.5 88.3 88 86 A S E -DI 21 96A 23 -67,-1.7 -67,-2.8 -2,-0.4 8,-0.1 -0.893 24.7-136.6-125.1 161.2 57.0 71.3 85.2 89 87 A I > - 0 0 16 6,-0.6 3,-1.5 4,-0.5 -69,-0.2 -0.899 13.8-161.5-116.5 96.7 57.8 69.2 82.1 90 88 A P T 3 S+ 0 0 57 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.850 93.3 35.3 -41.1 -52.0 56.2 71.0 79.1 91 89 A H T 3 S+ 0 0 93 -72,-0.6 -84,-0.1 -84,-0.1 -72,-0.1 -0.434 116.7 66.2-106.0 55.1 56.3 67.9 76.9 92 90 A G S < S- 0 0 6 -3,-1.5 2,-0.1 -2,-0.4 -87,-0.1 -0.593 103.0 -28.5-144.1-154.0 55.7 65.5 79.7 93 91 A P - 0 0 21 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.492 67.6-110.4 -72.5 141.9 52.8 64.7 82.1 94 92 A N S S+ 0 0 167 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.474 79.1 107.4 -75.2 78.0 50.6 67.7 82.7 95 93 A V - 0 0 46 -2,-2.2 -6,-0.6 -6,-0.2 2,-0.4 -0.961 57.4-137.5-148.1 163.2 51.5 68.2 86.3 96 94 A T E - 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