==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-APR-10 3MSK . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.A SMITH,J.M.MADDEN,J.BARKER,R.GODEMANN,J.KRAEMER,D.HALLETT . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16662.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 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 . 49 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 3 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 . 2 3 4 2 3 4 0 0 1 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 . 0 1 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 0 109 0, 0.0 3,-1.7 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 42.4 15.1 -28.0 -16.9 2 0 A V G > + 0 0 131 1,-0.3 3,-1.0 2,-0.2 171,-0.0 0.760 360.0 64.5 -62.3 -33.6 18.7 -28.7 -18.2 3 1 A E G 3 S+ 0 0 96 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.737 106.2 46.8 -63.3 -23.2 20.5 -26.7 -15.7 4 2 A M G X S+ 0 0 16 -3,-1.7 3,-1.4 162,-0.0 163,-0.6 0.531 83.1 112.1 -93.0 -12.3 19.2 -29.0 -13.0 5 3 A V T < S+ 0 0 54 -3,-1.0 161,-0.1 -4,-0.4 -3,-0.0 -0.466 89.5 8.0 -69.6 136.2 20.0 -32.3 -14.7 6 4 A D T 3 S+ 0 0 82 -2,-0.1 -1,-0.3 149,-0.1 160,-0.2 0.743 83.2 138.2 65.2 26.5 22.7 -34.3 -12.9 7 5 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.310 49.8 84.7 -83.1 9.3 22.8 -31.8 -9.9 8 6 A L E +AB 18 165A 0 157,-2.2 157,-1.2 10,-0.1 2,-0.3 -0.949 52.0 172.7-115.7 134.3 23.1 -34.7 -7.3 9 7 A R E +AB 17 164A 113 8,-2.0 8,-2.7 -2,-0.4 2,-0.3 -0.880 11.7 135.2-131.0 163.0 26.3 -36.5 -6.3 10 8 A G E -AB 16 163A 3 153,-1.1 153,-2.0 -2,-0.3 2,-0.3 -0.975 44.0-101.0 178.4 177.7 27.1 -39.1 -3.6 11 9 A K E > - B 0 162A 89 4,-0.5 3,-2.3 -2,-0.3 4,-0.4 -0.920 57.0 -76.3-121.3 154.1 28.9 -42.3 -2.7 12 10 A S T 3 S- 0 0 47 149,-3.5 150,-0.0 -2,-0.3 -1,-0.0 -0.164 116.0 -0.3 -52.2 128.2 27.3 -45.7 -2.4 13 11 A G T 3 S+ 0 0 36 1,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.322 112.1 90.6 73.1 -8.3 25.2 -46.0 0.8 14 12 A Q S < S- 0 0 42 -3,-2.3 -2,-0.2 1,-0.3 98,-0.1 0.321 91.4-116.5-103.4 4.5 26.0 -42.4 2.0 15 13 A G - 0 0 19 -4,-0.4 -4,-0.5 17,-0.1 2,-0.4 -0.078 29.2 -69.5 90.3 177.1 23.0 -40.7 0.3 16 14 A Y E -A 10 0A 10 17,-0.3 17,-2.9 206,-0.3 2,-0.3 -0.912 46.5-170.4-109.4 134.7 22.5 -38.1 -2.4 17 15 A Y E -AC 9 32A 31 -8,-2.7 -8,-2.0 -2,-0.4 2,-0.3 -0.840 10.0-153.3-125.4 157.6 23.4 -34.4 -1.9 18 16 A V E -AC 8 31A 2 13,-2.3 13,-2.2 -2,-0.3 2,-0.3 -0.961 29.8-105.1-128.7 147.1 22.9 -31.2 -3.8 19 17 A E E + C 0 30A 64 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.525 45.1 175.5 -76.8 131.0 25.0 -28.1 -3.8 20 18 A M E - C 0 29A 1 9,-3.1 9,-2.6 -2,-0.3 2,-0.4 -0.934 22.6-143.3-131.1 157.0 23.4 -25.2 -1.8 21 19 A T E -DC 88 28A 16 67,-2.7 67,-2.1 -2,-0.3 2,-0.4 -0.962 15.9-173.5-120.6 144.4 24.4 -21.7 -0.7 22 20 A V E > +DC 87 27A 1 5,-1.9 5,-2.4 -2,-0.4 65,-0.2 -0.997 45.2 3.0-134.8 137.3 23.6 -20.1 2.6 23 21 A G T 5S- 0 0 5 63,-3.0 36,-0.1 -2,-0.4 4,-0.1 -0.043 88.7 -46.6 85.7 175.6 24.1 -16.6 3.8 24 22 A S T 5S+ 0 0 31 2,-0.1 36,-2.5 -3,-0.0 37,-0.3 -0.972 130.8 29.8-134.2 117.4 25.5 -13.3 2.3 25 23 A P T 5S- 0 0 93 0, 0.0 2,-0.2 0, 0.0 36,-0.1 0.636 120.7-105.1 -62.9 163.4 28.1 -13.5 0.8 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.432 28.6-155.8 -74.0 134.7 27.1 -17.1 -0.1 27 25 A Q E < -C 22 0A 26 -5,-2.4 -5,-1.9 -2,-0.2 2,-0.3 -0.922 17.7-134.7-107.9 122.6 28.7 -20.0 1.6 28 26 A T E +C 21 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.585 31.1 166.2 -77.5 136.1 28.6 -23.3 -0.5 29 27 A L E -C 20 0A 4 -9,-2.6 -9,-3.1 -2,-0.3 2,-0.5 -0.985 35.8-122.0-143.0 152.6 27.7 -26.5 1.2 30 28 A N E -C 19 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.867 33.4-163.5 -94.8 131.7 26.7 -30.0 0.1 31 29 A I E -Ce 18 119A 1 -13,-2.2 -13,-2.3 -2,-0.5 89,-0.3 -0.955 19.2-123.5-132.4 121.1 23.3 -31.0 1.5 32 30 A L E -Ce 17 120A 19 87,-2.8 89,-3.3 -2,-0.5 2,-0.7 -0.378 25.2-130.7 -62.9 129.4 21.8 -34.4 1.7 33 31 A V E + e 0 121A 1 -17,-2.9 2,-0.6 87,-0.2 -17,-0.3 -0.751 33.7 177.9 -84.8 112.3 18.3 -34.6 -0.1 34 32 A D E > + e 0 122A 16 87,-2.4 89,-2.6 -2,-0.7 3,-1.1 -0.855 27.6 178.0-131.7 101.5 15.9 -36.2 2.4 35 33 A T T 3 S+ 0 0 1 -2,-0.6 157,-0.5 1,-0.2 185,-0.2 0.459 80.9 69.5 -78.5 2.6 12.3 -36.8 1.7 36 34 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.216 99.8 39.6-103.1 16.6 12.0 -38.4 5.1 37 35 A S < - 0 0 29 -3,-1.1 87,-3.1 84,-0.1 86,-0.2 -0.936 62.5-143.7-154.0 172.0 12.4 -35.4 7.3 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.219 62.8 97.1-129.2 8.8 11.3 -31.7 7.3 39 37 A N - 0 0 11 89,-0.1 83,-1.3 98,-0.1 2,-0.8 -0.865 59.6-142.9-105.6 139.1 14.2 -29.7 8.8 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.873 38.0 168.4 -92.4 110.0 16.9 -27.8 7.0 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.8 -2,-0.8 2,-0.4 -0.986 12.4-176.1-134.3 129.2 19.9 -28.4 9.2 42 40 A V E -Fg 119 103A 0 60,-2.8 62,-2.8 -2,-0.4 77,-0.3 -0.965 34.6-102.8-131.0 143.3 23.6 -27.7 8.6 43 41 A G E + g 0 104A 1 75,-3.2 11,-2.9 -2,-0.4 62,-0.2 -0.454 36.6 175.2 -62.1 138.9 26.8 -28.3 10.4 44 42 A A + 0 0 16 60,-2.3 12,-0.2 9,-0.3 -1,-0.1 0.156 56.5 60.4-128.6 8.3 28.0 -25.0 12.0 45 43 A A S S- 0 0 36 59,-0.3 2,-2.6 7,-0.1 9,-0.1 -0.951 93.7 -94.6-139.8 154.0 31.0 -26.1 13.9 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.358 47.0 173.5 -73.4 69.6 34.4 -27.7 13.0 47 45 A H > - 0 0 60 -2,-2.6 3,-1.5 1,-0.1 59,-0.0 -0.485 40.6-121.1 -68.4 138.9 33.6 -31.3 13.5 48 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.799 110.4 55.2 -55.5 -30.7 36.6 -33.3 12.3 49 47 A F T 3 S+ 0 0 78 64,-0.1 2,-0.4 62,-0.0 65,-0.3 0.600 89.9 98.6 -77.5 -13.3 34.6 -35.3 9.6 50 48 A L < - 0 0 23 -3,-1.5 3,-0.1 1,-0.1 68,-0.1 -0.659 57.1-161.2 -84.5 130.5 33.3 -32.0 8.0 51 49 A H S S- 0 0 123 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.768 81.8 -16.8 -70.3 -26.0 34.9 -30.6 4.8 52 50 A R - 0 0 81 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.961 64.6-153.2-171.3 168.5 33.3 -27.2 5.7 53 51 A Y - 0 0 74 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.974 35.0 -85.0-158.0 156.3 30.5 -25.7 7.9 54 52 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.508 35.3-158.2 -69.1 127.3 28.1 -22.7 8.0 55 53 A Q > - 0 0 59 -2,-0.3 3,-2.1 1,-0.2 4,-0.2 -0.836 8.3-173.6-113.9 91.4 29.9 -19.7 9.6 56 54 A R G > S+ 0 0 48 -2,-0.8 3,-2.0 1,-0.3 6,-0.2 0.826 80.5 66.5 -56.5 -31.8 27.1 -17.4 10.9 57 55 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.668 97.7 54.9 -58.4 -25.3 29.6 -14.7 11.8 58 56 A L G < S+ 0 0 96 -3,-2.1 2,-0.6 1,-0.1 -1,-0.3 0.481 92.1 88.6 -86.7 -2.9 30.3 -14.2 8.1 59 57 A S X - 0 0 12 -3,-2.0 3,-1.1 -4,-0.2 -36,-0.1 -0.854 50.8-170.7-111.7 119.2 26.7 -13.6 7.1 60 58 A S T 3 S+ 0 0 103 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.579 90.1 52.6 -77.3 -9.6 25.2 -10.2 7.0 61 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.305 79.8 122.9-109.8 8.2 21.7 -11.6 6.5 62 60 A Y < - 0 0 51 -3,-1.1 2,-0.4 -6,-0.2 23,-0.2 -0.504 40.4-169.1 -67.8 131.4 21.8 -14.0 9.3 63 61 A R E -H 84 0A 146 21,-2.8 21,-2.7 -2,-0.2 2,-0.3 -0.994 15.7-135.6-127.1 131.5 19.0 -13.7 11.9 64 62 A D E -H 83 0A 71 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.590 11.0-167.7 -76.2 133.7 18.9 -15.5 15.2 65 63 A L E - 0 0 81 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.465 33.1-137.3 -94.5 -3.3 15.6 -17.1 16.3 66 64 A R E + 0 0 210 16,-0.5 2,-0.3 1,-0.1 17,-0.1 0.914 65.2 109.9 47.3 54.4 17.1 -17.5 19.8 67 65 A K E -H 82 0A 108 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.961 57.4-140.4-155.8 138.2 15.7 -21.0 20.2 68 66 A G E -H 81 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.438 8.6-153.4 -95.9 169.0 17.5 -24.4 20.2 69 67 A V E -H 80 0A 9 11,-2.2 11,-2.1 -2,-0.1 2,-0.4 -0.983 2.9-162.0-138.6 144.7 16.3 -27.7 18.6 70 68 A Y E -H 79 0A 121 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 5.1-172.6-130.2 121.7 17.2 -31.2 19.8 71 69 A V E -H 78 0A 17 7,-3.1 7,-1.6 -2,-0.4 2,-0.2 -0.832 6.0-179.6-120.5 91.2 16.7 -34.2 17.5 72 70 A P E +H 77 0A 80 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.537 8.3 163.1 -82.4 157.7 17.2 -37.7 19.0 73 71 A Y E > -H 76 0A 96 3,-2.2 3,-1.3 -2,-0.2 -2,-0.0 -0.897 51.8 -66.7-156.0-175.1 16.9 -40.9 16.9 74 72 A T T 3 S+ 0 0 139 1,-0.3 2,-0.5 -2,-0.3 -1,-0.1 0.888 123.5 17.3 -48.8 -71.5 17.9 -44.5 17.2 75 73 A Q T 3 S- 0 0 123 34,-0.1 2,-0.3 -3,-0.1 -1,-0.3 -0.344 130.1 -23.2-101.0 53.3 21.7 -44.5 17.0 76 74 A G E < -H 73 0A 10 -3,-1.3 -3,-2.2 -2,-0.5 2,-0.3 -0.972 57.8-121.0 148.1-163.1 22.5 -40.8 17.7 77 75 A K E -HI 72 108A 35 31,-1.6 31,-2.6 -2,-0.3 2,-0.3 -0.976 3.1-147.3-166.7 158.9 21.2 -37.2 17.7 78 76 A W E -HI 71 107A 13 -7,-1.6 -7,-3.1 -2,-0.3 2,-0.3 -0.979 18.9-179.8-133.5 151.7 21.9 -33.8 16.3 79 77 A E E +HI 70 106A 49 27,-3.1 27,-2.0 -2,-0.3 26,-1.7 -0.985 11.7 139.9-143.7 155.4 21.2 -30.5 18.1 80 78 A G E -HI 69 104A 5 -11,-2.1 -11,-2.2 -2,-0.3 2,-0.4 -0.930 45.5 -70.9-170.6-164.7 21.6 -26.8 17.2 81 79 A E E -HI 68 103A 82 22,-1.9 22,-2.5 -2,-0.3 -13,-0.2 -0.909 41.5-128.9-118.8 123.9 20.4 -23.2 17.2 82 80 A L E +HI 67 102A 3 -15,-3.2 -17,-2.1 -2,-0.4 -15,-0.5 -0.533 43.9 134.4 -75.8 143.7 17.4 -22.0 15.1 83 81 A G E -HI 64 101A 2 18,-1.3 18,-3.0 -19,-0.3 2,-0.3 -0.931 42.1-119.0-164.4-179.6 17.8 -18.9 12.8 84 82 A T E +HI 63 100A 16 -21,-2.7 -21,-2.8 -2,-0.2 2,-0.3 -0.934 31.9 157.3-129.5 161.6 17.0 -17.8 9.2 85 83 A D E - I 0 99A 0 14,-1.5 14,-2.5 -2,-0.3 2,-0.3 -0.947 49.2 -70.9-164.8 173.8 19.2 -16.7 6.4 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-3.0 12,-0.2 2,-0.4 -0.622 50.7-173.0 -80.2 134.2 19.2 -16.4 2.6 87 85 A V E +DI 22 97A 2 10,-3.1 10,-2.7 -2,-0.3 2,-0.3 -0.979 8.4 170.7-133.1 133.1 19.4 -19.8 0.8 88 86 A S E -D 21 0A 26 -67,-2.1 -67,-2.7 -2,-0.4 8,-0.1 -0.937 29.7-135.1-137.0 163.6 19.8 -20.7 -2.9 89 87 A I > - 0 0 8 6,-0.5 3,-1.4 4,-0.5 -69,-0.2 -0.919 13.4-159.3-114.5 103.3 20.4 -23.7 -5.0 90 88 A P T 3 S+ 0 0 39 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.882 95.2 37.9 -50.6 -45.4 23.0 -22.9 -7.7 91 89 A H T 3 S+ 0 0 78 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.366 115.9 67.9-101.6 51.4 21.9 -25.8 -10.0 92 90 A G S < S- 0 0 3 -3,-1.4 76,-0.1 -2,-0.6 78,-0.0 -0.758 103.5 -30.7-148.2-168.0 18.3 -25.2 -9.2 93 91 A P - 0 0 23 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.084 65.0-108.7 -57.6 156.1 15.8 -22.4 -9.9 94 92 A N S S+ 0 0 158 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.455 81.7 100.7 -87.4 67.5 17.3 -18.9 -10.2 95 93 A V - 0 0 47 -2,-1.8 -6,-0.5 -6,-0.2 2,-0.4 -0.937 56.6-143.9-142.4 162.9 15.8 -17.6 -7.0 96 94 A T - 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