==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-OCT-11 3UDH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.V.EFREMOV,F.F.VAJDOS,K.BORZILLERI,S.CAPETTA,P.DORFF,J.DUTR . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17721.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 28.7 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 . 48 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 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 3 3 2 5 1 0 0 0 0 1 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 0 108 0, 0.0 3,-2.2 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 19.5 22.1 33.6 13.7 2 0 A V G > + 0 0 123 1,-0.3 3,-0.9 2,-0.2 175,-0.0 0.786 360.0 63.6 -68.2 -28.6 25.7 32.4 13.0 3 1 A E G 3 S+ 0 0 151 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.664 104.7 49.0 -65.9 -15.0 27.2 35.7 14.2 4 2 A M G X S+ 0 0 15 -3,-2.2 3,-1.2 166,-0.0 167,-0.6 0.486 82.1 109.4-107.1 -9.0 25.9 34.9 17.7 5 3 A V T < S+ 0 0 51 -3,-0.9 165,-0.1 -4,-0.5 -3,-0.0 -0.507 90.5 10.2 -65.4 131.5 27.0 31.3 18.0 6 4 A D T 3 S+ 0 0 89 -2,-0.2 -1,-0.3 149,-0.1 164,-0.2 0.745 84.3 135.6 73.4 26.5 29.8 31.0 20.6 7 5 A N < + 0 0 15 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.472 52.5 78.1 -86.5 0.1 29.4 34.5 21.8 8 6 A L E +AB 18 169A 0 161,-2.6 161,-1.7 10,-0.1 2,-0.3 -0.882 53.1 165.1-109.6 149.2 29.6 33.5 25.5 9 7 A R E +AB 17 168A 105 8,-2.0 8,-3.3 -2,-0.4 2,-0.3 -0.893 8.1 128.4-144.3 168.7 32.7 32.6 27.5 10 8 A G E -AB 16 167A 5 157,-1.3 157,-2.8 -2,-0.3 2,-0.4 -0.963 52.3 -75.6 171.1-168.9 33.7 32.2 31.1 11 9 A K E > - B 0 166A 46 4,-0.5 3,-2.6 -2,-0.3 4,-0.4 -0.918 60.8 -88.7-111.6 137.6 35.4 30.0 33.6 12 10 A S T 3 S+ 0 0 13 153,-3.1 153,-0.1 -2,-0.4 146,-0.0 -0.178 112.2 6.7 -46.3 125.7 33.6 26.9 35.0 13 11 A G T 3 S+ 0 0 35 216,-0.1 -1,-0.3 215,-0.1 216,-0.2 0.449 112.3 85.2 83.2 -1.2 31.5 27.8 38.0 14 12 A Q S < S- 0 0 37 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.391 98.1 -87.8-121.4 2.3 32.1 31.6 37.7 15 13 A G - 0 0 14 -4,-0.4 -4,-0.5 17,-0.0 2,-0.5 0.125 32.4 -95.0 112.4 152.6 29.4 32.6 35.2 16 14 A Y E -A 10 0A 10 210,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.818 43.4-166.9-100.4 128.8 28.9 33.0 31.5 17 15 A Y E -AC 9 32A 31 -8,-3.3 -8,-2.0 -2,-0.5 2,-0.3 -0.858 14.0-151.6-121.4 151.7 29.6 36.4 30.1 18 16 A V E -AC 8 31A 2 13,-2.8 13,-3.0 -2,-0.3 2,-0.3 -0.899 28.5-112.9-113.5 142.7 28.9 38.2 26.8 19 17 A E E + C 0 30A 69 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.646 43.3 172.4 -72.6 133.0 31.0 41.1 25.4 20 18 A M E - C 0 29A 0 9,-2.7 9,-2.5 -2,-0.3 2,-0.4 -0.959 24.4-140.6-132.8 160.6 29.2 44.4 25.3 21 19 A T E -DC 88 28A 16 67,-2.6 67,-2.3 -2,-0.3 2,-0.4 -0.954 15.4-169.4-119.6 141.9 30.1 48.0 24.6 22 20 A V E > -DC 87 27A 0 5,-1.7 5,-3.1 -2,-0.4 65,-0.2 -0.986 45.8 -0.1-125.1 138.3 28.8 51.0 26.5 23 21 A G T 5S- 0 0 5 63,-2.5 36,-0.1 -2,-0.4 62,-0.1 -0.035 89.0 -44.3 90.2 178.0 29.1 54.7 25.6 24 22 A S T 5S+ 0 0 31 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.992 132.0 30.6-133.3 116.4 30.6 56.8 22.8 25 23 A P T 5S- 0 0 85 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.681 119.9-105.8 -69.9 163.2 33.3 56.0 22.0 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.380 27.6-153.0 -66.8 127.5 32.4 52.4 22.9 27 25 A Q E < -C 22 0A 23 -5,-3.1 -5,-1.7 -2,-0.1 2,-0.3 -0.906 19.2-133.4 -95.2 122.1 34.0 51.1 26.2 28 26 A T E +C 21 0A 58 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.600 34.1 164.7 -82.6 131.1 34.4 47.2 26.0 29 27 A L E -C 20 0A 3 -9,-2.5 -9,-2.7 -2,-0.3 2,-0.5 -0.991 36.3-125.5-143.1 151.3 33.2 45.2 29.0 30 28 A N E -C 19 0A 14 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.866 31.7-161.9 -99.6 126.6 32.4 41.6 29.7 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.8 -2,-0.5 89,-0.3 -0.953 18.0-122.1-123.0 124.7 29.0 41.2 31.2 32 30 A L E -Ce 17 120A 10 87,-2.9 89,-3.4 -2,-0.5 2,-0.7 -0.370 24.1-131.5 -60.9 129.4 27.5 38.2 33.1 33 31 A V E + e 0 121A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.765 35.5 176.7 -89.0 109.1 24.4 36.8 31.4 34 32 A D E > + e 0 122A 15 87,-2.4 89,-2.4 -2,-0.7 3,-0.7 -0.921 26.4 177.5-126.2 106.5 21.9 36.6 34.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.451 78.9 71.8 -85.5 1.9 18.3 35.4 33.8 36 34 A G T 3 S+ 0 0 14 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.095 100.7 37.3 -98.5 9.1 17.7 35.7 37.6 37 35 A S < - 0 0 13 -3,-0.7 87,-2.9 84,-0.1 92,-0.1 -0.951 63.3-141.9-154.7 175.4 17.7 39.5 37.8 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.195 62.6 98.3-137.5 7.2 16.6 42.5 35.8 39 37 A N - 0 0 9 98,-0.1 83,-1.4 89,-0.1 2,-0.6 -0.896 57.9-143.7-100.5 145.3 19.2 45.3 36.1 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.900 38.3 164.4 -98.8 113.1 22.0 46.2 33.7 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-2.9 -2,-0.6 2,-0.4 -0.997 16.8-171.3-136.2 141.1 24.9 47.2 36.0 42 40 A V E -Fg 119 103A 0 60,-2.8 62,-3.0 -2,-0.4 77,-0.3 -0.989 35.8 -99.2-136.5 135.6 28.6 47.6 35.4 43 41 A G E + g 0 104A 1 75,-3.3 11,-3.3 -2,-0.4 62,-0.1 -0.348 39.9 177.5 -44.2 127.5 31.7 48.2 37.6 44 42 A A + 0 0 10 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.121 56.8 35.4-132.8 20.4 32.3 51.9 37.4 45 43 A A S S- 0 0 32 7,-0.1 9,-0.1 59,-0.1 -1,-0.1 -0.963 98.2 -63.0-161.7 170.5 35.3 52.4 39.7 46 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.183 51.4 166.8 -65.4 145.2 38.5 50.5 40.7 47 45 A H > - 0 0 52 3,-0.4 3,-2.4 -4,-0.1 59,-0.0 -0.946 44.8-118.7-156.7 139.8 38.2 47.1 42.5 48 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.768 115.1 47.8 -52.1 -27.1 40.8 44.4 43.2 49 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.401 96.6 88.1 -96.9 3.8 38.9 41.9 41.1 50 48 A L < - 0 0 22 -3,-2.4 -3,-0.4 1,-0.1 3,-0.1 -0.890 51.5-166.8-108.4 130.5 38.3 44.2 38.1 51 49 A H S S- 0 0 152 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.844 81.8 -12.1 -71.2 -30.7 40.7 44.5 35.1 52 50 A R - 0 0 90 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.920 65.5-152.9-161.5 173.6 38.8 47.6 33.9 53 51 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.970 33.3 -81.5-161.7 159.4 35.5 49.5 34.5 54 52 A Y - 0 0 1 -11,-3.3 2,-0.7 -2,-0.3 -31,-0.0 -0.581 34.6-158.7 -70.6 129.2 32.9 51.9 32.9 55 53 A Q > - 0 0 69 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.877 6.9-172.7-112.9 98.4 34.0 55.5 33.0 56 54 A R G > S+ 0 0 58 -2,-0.7 3,-1.7 1,-0.3 6,-0.3 0.828 81.5 62.1 -59.2 -38.4 30.9 57.6 32.6 57 55 A Q G 3 S+ 0 0 151 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.614 98.6 57.9 -63.8 -17.5 32.9 60.8 32.2 58 56 A L G < S+ 0 0 68 -3,-1.8 2,-0.5 -33,-0.0 -1,-0.3 0.389 88.5 86.6-101.2 8.8 34.5 59.5 29.0 59 57 A S X - 0 0 11 -3,-1.7 3,-0.9 -4,-0.2 -36,-0.1 -0.915 58.5-160.5-113.7 125.9 31.2 58.9 27.1 60 58 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.5 -3,-0.0 0.610 93.8 51.5 -76.1 -13.9 29.7 61.7 25.1 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.446 81.3 118.9-107.2 -0.9 26.3 60.0 25.1 62 60 A Y < - 0 0 42 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.429 41.4-170.0 -62.2 134.1 26.1 59.3 28.9 63 61 A R E -H 84 0A 144 21,-2.5 21,-2.5 -2,-0.2 2,-0.3 -0.996 16.8-136.4-126.8 130.0 23.2 60.9 30.7 64 62 A D E -H 83 0A 62 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.636 7.1-161.8 -82.2 134.7 23.0 60.9 34.5 65 63 A L E - 0 0 77 17,-2.5 18,-0.2 -2,-0.3 -1,-0.1 0.428 30.5-133.6 -93.2 -2.8 19.6 60.1 36.0 66 64 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.872 68.9 111.5 49.4 51.0 20.5 61.6 39.3 67 65 A K E - 0 0 90 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.988 57.0-141.2-151.3 134.7 19.2 58.5 41.2 68 66 A G E -H 81 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.569 12.4-155.0 -95.8 169.3 21.0 55.8 43.2 69 67 A V E -H 80 0A 11 11,-2.1 11,-2.0 -2,-0.2 2,-0.4 -0.998 7.2-163.9-147.7 142.4 20.3 52.1 43.3 70 68 A Y E -H 79 0A 112 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 7.0-178.8-130.5 129.8 21.0 49.3 45.8 71 69 A V E -H 78 0A 9 7,-2.6 7,-1.9 -2,-0.4 2,-0.4 -0.923 4.1-179.2-133.9 105.0 20.8 45.5 45.0 72 70 A P E -H 77 0A 49 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.833 2.4-175.7-100.8 142.9 21.4 42.9 47.7 73 71 A Y - 0 0 84 3,-3.0 3,-0.3 -2,-0.4 -2,-0.0 -0.781 45.3-100.9-118.7 175.6 21.3 39.1 47.1 74 72 A T S S+ 0 0 120 1,-0.3 2,-0.6 -2,-0.3 -1,-0.1 0.972 123.9 30.0 -53.8 -49.9 21.6 36.1 49.4 75 73 A Q S S- 0 0 169 -3,-0.1 -1,-0.3 1,-0.1 34,-0.1 -0.936 127.6 -0.6-115.0 108.6 25.2 36.0 48.1 76 74 A G - 0 0 10 -2,-0.6 -3,-3.0 -3,-0.3 2,-0.3 0.178 56.7-155.4 99.4 149.2 26.6 39.4 47.0 77 75 A K E -HI 72 108A 81 31,-2.1 31,-2.6 -5,-0.3 2,-0.3 -0.975 9.3-179.9-153.2 156.0 25.4 43.0 47.0 78 76 A W E -HI 71 107A 3 -7,-1.9 -7,-2.6 -2,-0.3 2,-0.3 -0.981 6.1-165.3-149.7 163.1 26.2 46.2 45.0 79 77 A E E +HI 70 106A 76 27,-2.5 26,-2.2 -2,-0.3 27,-1.5 -0.965 21.5 127.0-141.8 164.5 25.2 49.9 44.8 80 78 A G E -HI 69 104A 9 -11,-2.0 -11,-2.1 -2,-0.3 2,-0.4 -0.980 48.3 -54.6 175.2-158.9 25.7 52.8 42.4 81 79 A E E -HI 68 103A 44 22,-2.0 22,-2.9 -2,-0.3 -13,-0.2 -0.912 41.6-129.0-114.7 134.5 24.4 55.6 40.2 82 80 A L E + I 0 102A 2 -15,-2.9 -17,-2.5 -2,-0.4 -16,-0.5 -0.477 39.8 139.4 -83.3 143.5 21.8 55.3 37.5 83 81 A G E -HI 64 101A 0 18,-1.7 18,-3.0 -19,-0.3 2,-0.3 -0.922 40.3-116.7-156.8-178.9 22.2 56.7 34.0 84 82 A T E +HI 63 100A 16 -21,-2.5 -21,-2.5 -2,-0.3 2,-0.3 -0.937 34.6 155.2-125.5 154.4 21.5 55.9 30.4 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.3 -2,-0.3 2,-0.3 -0.964 48.0 -75.3-161.3 174.7 23.9 55.4 27.5 86 84 A L E - I 0 98A 53 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.598 49.0-170.3 -80.2 133.5 24.3 53.7 24.2 87 85 A V E +DI 22 97A 1 10,-2.8 10,-2.3 -2,-0.3 2,-0.3 -0.968 8.9 176.0-134.1 134.6 24.8 49.9 24.4 88 86 A S E -DI 21 96A 26 -67,-2.3 -67,-2.6 -2,-0.4 8,-0.1 -0.961 26.2-143.3-134.6 156.1 25.7 47.4 21.8 89 87 A I > - 0 0 11 6,-0.5 3,-1.4 4,-0.4 6,-0.2 -0.936 15.1-160.1-115.7 99.8 26.5 43.6 21.7 90 88 A P T 3 S+ 0 0 56 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.839 93.4 39.6 -51.7 -42.4 29.3 43.2 19.1 91 89 A H T 3 S+ 0 0 89 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.398 115.7 66.6-101.0 49.9 28.5 39.5 18.6 92 90 A G S < S- 0 0 12 -3,-1.4 80,-0.1 1,-0.2 -89,-0.0 -0.609 101.9 -26.0-141.4-156.6 24.8 40.1 18.7 93 91 A P - 0 0 23 0, 0.0 2,-2.1 0, 0.0 -4,-0.4 -0.297 66.1-112.0 -64.6 147.9 22.2 41.9 16.7 94 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.499 81.7 101.5 -83.4 64.6 23.6 44.7 14.6 95 93 A V - 0 0 50 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.964 60.0-138.8-141.1 161.2 21.8 47.4 16.6 96 94 A T E - 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