==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUL-08 3DUY . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1114 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 333 29.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 3 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 . 127 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 7 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 5 10 12 7 6 14 3 0 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 3 0 6 0 0 0 0 0 0 0 0 3 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 46PA S > 0 0 124 0, 0.0 3,-0.7 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0-112.3 56.6 -0.5 31.4 2 47PA F G >> + 0 0 64 1,-0.2 3,-2.4 2,-0.2 4,-0.9 0.682 360.0 83.2 -78.6 -18.1 52.9 -0.6 31.0 3 48PA V G >4 S+ 0 0 111 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.843 83.6 63.1 -57.6 -31.9 52.1 1.0 34.4 4 1 A E G <4 S+ 0 0 141 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.715 104.4 47.8 -63.2 -20.0 52.7 4.5 32.8 5 2 A M G X4 S+ 0 0 8 -3,-2.4 3,-1.6 -4,-0.1 162,-0.6 0.601 82.4 111.9 -99.9 -13.6 49.7 3.8 30.5 6 3 A V T << S+ 0 0 37 -4,-0.9 160,-0.1 -3,-0.6 -3,-0.0 -0.364 88.1 11.7 -59.2 138.4 47.3 2.7 33.1 7 4 A D T 3 S+ 0 0 122 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.715 84.4 134.3 64.9 25.7 44.4 5.2 33.6 8 5 A N < + 0 0 17 -3,-1.6 12,-0.6 84,-0.1 2,-0.4 0.418 51.7 79.5 -85.4 2.5 45.4 7.2 30.4 9 6 A L E +AB 19 165A 2 156,-2.3 156,-1.4 10,-0.1 2,-0.3 -0.871 53.0 172.8-108.5 145.0 41.8 7.4 29.2 10 7 A R E +AB 18 164A 177 8,-2.1 8,-2.8 -2,-0.4 2,-0.3 -0.852 9.4 143.1-132.1 173.8 39.1 9.7 30.3 11 8 A G E -AB 17 163A 4 152,-1.4 152,-2.1 -2,-0.3 2,-0.4 -0.978 43.7 -99.1 177.0 178.8 35.6 10.5 29.1 12 9 A K > - 0 0 88 4,-0.8 3,-2.7 -2,-0.3 4,-0.3 -0.995 56.0 -90.9-119.7 134.4 31.9 11.4 29.8 13 10 A S T 3 S+ 0 0 48 -2,-0.4 146,-0.0 1,-0.3 212,-0.0 -0.057 111.1 7.2 -44.3 129.6 29.3 8.6 29.7 14 11 A G T 3 S+ 0 0 32 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.462 115.9 84.2 79.3 0.4 27.8 8.2 26.3 15 12 A Q S < S- 0 0 57 -3,-2.7 -2,-0.2 1,-0.2 98,-0.1 0.374 95.7-100.2-120.1 2.2 30.3 10.6 24.8 16 13 A G - 0 0 15 -4,-0.3 -4,-0.8 17,-0.1 2,-0.4 -0.047 28.2 -88.5 102.4 158.2 33.4 8.4 24.1 17 14 A Y E -A 11 0A 9 17,-0.3 17,-2.8 205,-0.3 2,-0.3 -0.914 42.7-168.6-107.5 135.0 36.8 7.7 25.7 18 15 A Y E -AC 10 33A 20 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.3 -0.906 13.3-155.1-128.3 153.6 39.8 9.8 24.8 19 16 A V E -AC 9 32A 1 13,-2.6 13,-3.1 -2,-0.3 2,-0.4 -0.865 29.8-108.5-119.2 153.1 43.5 9.7 25.2 20 17 A E E + C 0 31A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.681 43.3 167.5 -84.5 135.1 45.9 12.7 25.2 21 18 A M E - C 0 30A 1 9,-2.7 9,-2.7 -2,-0.4 2,-0.4 -0.920 24.8-141.0-135.5 163.7 48.2 13.2 22.2 22 19 A T E -DC 89 29A 20 67,-2.3 67,-2.5 -2,-0.3 2,-0.4 -0.995 15.4-170.4-125.4 142.0 50.5 15.9 20.8 23 20 A V E > +DC 88 28A 2 5,-2.2 5,-2.3 -2,-0.4 65,-0.2 -0.971 45.0 7.8-126.0 143.8 50.9 16.8 17.1 24 21 A G T 5S- 0 0 6 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.004 88.5 -47.8 87.0 171.2 53.4 19.0 15.4 25 22 A S T 5S+ 0 0 31 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.973 129.5 32.3-131.2 118.1 56.5 20.9 16.4 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.539 120.5-100.8 -68.5 160.0 56.3 22.5 18.9 27 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.240 32.1-158.3 -58.4 125.1 53.9 20.0 20.4 28 25 A Q E < -C 23 0A 28 -5,-2.3 -5,-2.2 -4,-0.1 2,-0.4 -0.933 16.9-136.8-102.7 125.4 50.2 20.9 20.3 29 26 A T E +C 22 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.658 30.9 164.5 -88.4 130.7 48.1 19.0 22.9 30 27 A L E -C 21 0A 3 -9,-2.7 -9,-2.7 -2,-0.4 2,-0.5 -0.988 36.7-123.6-141.5 149.8 44.8 17.5 21.9 31 28 A N E -C 20 0A 15 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.855 32.4-162.9 -93.4 127.9 42.3 15.0 23.4 32 29 A I E -Ce 19 120A 2 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.3 -0.946 16.4-126.1-123.6 123.1 41.7 12.2 20.8 33 30 A L E -Ce 18 121A 12 87,-2.7 89,-3.1 -2,-0.5 2,-0.7 -0.405 23.1-129.2 -66.0 135.2 38.8 9.7 20.9 34 31 A V E + e 0 122A 1 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.808 32.9 178.2 -91.2 115.4 39.8 6.1 20.7 35 32 A D E > + e 0 123A 8 87,-2.4 89,-2.5 -2,-0.7 3,-1.0 -0.896 23.3 176.3-127.1 99.8 37.8 4.5 17.9 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.525 79.2 73.1 -78.6 -2.9 38.3 0.8 17.0 37 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.397 101.6 33.5 -91.3 3.8 35.5 1.2 14.5 38 35 A S < - 0 0 9 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.897 61.5-141.3-149.3 179.4 37.4 3.2 11.9 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.270 63.4 98.5-135.5 10.7 40.9 3.8 10.5 40 37 A N - 0 0 4 98,-0.1 83,-0.9 89,-0.1 2,-0.6 -0.885 56.5-146.6-105.3 134.5 41.4 7.5 10.0 41 38 A F E +F 122 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.877 35.9 162.4 -91.9 120.4 43.3 9.8 12.3 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.3 -0.997 19.5-170.1-145.6 145.7 41.7 13.2 12.2 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-2.9 -2,-0.3 77,-0.3 -0.985 36.8 -96.5-137.3 144.8 41.6 16.4 14.2 44 41 A G E + g 0 105A 1 75,-3.3 11,-3.4 -2,-0.3 62,-0.1 -0.384 40.1 174.0 -53.2 131.5 39.6 19.6 14.3 45 42 A A + 0 0 8 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.119 58.1 46.9-131.6 17.7 41.7 22.1 12.4 46 43 A A S S- 0 0 29 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.981 97.6 -72.2-155.2 158.4 39.3 25.1 12.4 47 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.169 51.3 171.2 -56.1 143.1 37.0 26.9 14.8 48 45 A H > - 0 0 58 3,-0.4 3,-1.7 1,-0.1 59,-0.0 -0.976 42.8-121.7-155.0 142.3 33.9 25.1 15.9 49 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.803 115.5 44.1 -55.9 -29.9 31.3 25.9 18.6 50 47 A F T 3 S+ 0 0 85 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.450 97.7 88.7 -97.6 -1.6 32.0 22.6 20.3 51 48 A L < - 0 0 19 -3,-1.7 -3,-0.4 1,-0.1 3,-0.1 -0.847 47.3-175.0-100.0 131.4 35.8 22.8 20.1 52 49 A H S S+ 0 0 161 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.661 80.2 3.5 -91.2 -21.4 37.8 24.5 22.8 53 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.969 67.9-171.6-154.0 165.4 41.0 24.0 20.8 54 51 A Y - 0 0 75 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.963 36.0 -76.4-155.7 172.1 42.1 22.7 17.5 55 52 A Y - 0 0 2 -11,-3.4 2,-0.7 -2,-0.3 -31,-0.1 -0.582 34.6-160.9 -78.2 125.6 45.1 21.8 15.3 56 53 A Q > - 0 0 66 -2,-0.4 3,-1.2 1,-0.2 4,-0.2 -0.859 6.8-174.2-111.6 99.0 47.0 24.8 13.8 57 54 A R G > S+ 0 0 55 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.805 80.8 61.5 -61.7 -32.9 49.1 23.6 10.8 58 55 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.740 99.9 55.6 -70.4 -21.2 50.7 26.9 10.3 59 56 A L G < S+ 0 0 95 -3,-1.2 2,-0.5 -33,-0.0 -1,-0.3 0.428 93.2 84.4 -89.9 0.2 52.3 26.8 13.8 60 57 A S X - 0 0 10 -3,-1.4 3,-0.6 -4,-0.2 -36,-0.1 -0.918 57.0-166.0-110.3 124.2 54.0 23.4 13.1 61 58 A S T 3 S+ 0 0 106 -36,-2.5 -1,-0.1 -2,-0.5 -4,-0.0 0.627 90.6 53.0 -81.8 -14.3 57.3 23.4 11.4 62 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.453 80.8 118.3 -99.9 -3.8 57.1 19.6 10.7 63 60 A Y < - 0 0 54 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.383 43.5-168.0 -62.8 137.5 53.7 19.7 9.0 64 61 A R E -H 85 0A 148 21,-2.5 21,-2.4 -2,-0.1 2,-0.3 -0.997 15.2-136.3-129.0 131.2 53.5 18.6 5.4 65 62 A D E -H 84 0A 76 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.652 7.8-164.2 -83.1 136.6 50.5 19.1 3.1 66 63 A L E - 0 0 73 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.423 31.9-132.8 -97.8 -2.0 49.6 16.1 1.0 67 64 A R E + 0 0 211 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.899 67.5 113.4 53.7 46.1 47.5 18.3 -1.3 68 65 A K E - 0 0 87 15,-0.5 15,-3.3 482,-0.1 -2,-0.2 -0.985 58.1-136.1-149.0 135.8 44.5 15.9 -1.2 69 66 A G E -H 82 0A 13 480,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.370 20.6-168.2 -84.8 168.8 41.0 16.1 0.3 70 67 A V E -H 81 0A 2 11,-1.8 11,-2.5 -2,-0.1 2,-0.3 -0.990 10.9-167.9-157.2 149.9 39.2 13.5 2.3 71 68 A Y E -H 80 0A 23 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.997 3.2-168.7-139.6 141.8 35.8 12.7 3.7 72 69 A V E -H 79 0A 7 7,-2.3 7,-1.7 -2,-0.3 2,-0.4 -0.967 4.2-162.4-135.3 118.9 34.7 10.1 6.2 73 70 A P E -H 78 0A 30 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.837 11.1-170.8 -93.7 135.5 31.0 9.1 7.0 74 71 A Y - 0 0 50 3,-2.7 3,-0.3 -2,-0.4 -36,-0.0 -0.670 45.8 -90.9-112.5 174.9 30.2 7.3 10.2 75 72 A T S S+ 0 0 94 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.912 123.1 11.1 -50.0 -45.8 27.0 5.6 11.4 76 73 A Q S S+ 0 0 173 1,-0.1 -1,-0.3 35,-0.0 2,-0.0 -0.974 126.0 17.5-133.8 124.7 26.2 9.0 12.9 77 74 A G - 0 0 14 -2,-0.4 -3,-2.7 -3,-0.3 2,-0.3 -0.004 57.5-159.3 100.9 152.6 28.3 12.1 12.0 78 75 A K E -HI 73 109A 27 31,-1.5 31,-2.8 -5,-0.2 2,-0.3 -0.980 4.4-168.4-161.9 156.6 30.7 12.9 9.2 79 76 A W E -HI 72 108A 0 -7,-1.7 -7,-2.3 -2,-0.3 2,-0.3 -0.972 7.4-154.4-144.5 161.4 33.5 15.3 8.4 80 77 A E E +HI 71 107A 13 27,-2.9 26,-1.9 -2,-0.3 27,-1.8 -0.954 28.7 135.4-130.9 157.0 35.7 16.5 5.5 81 78 A G E -HI 70 105A 7 -11,-2.5 -11,-1.8 -2,-0.3 2,-0.4 -0.926 47.9 -66.3-171.0-163.4 39.2 17.9 5.5 82 79 A E E -HI 69 104A 53 22,-2.0 22,-2.7 -2,-0.3 -13,-0.2 -0.936 41.5-129.5-115.8 130.1 42.7 18.2 4.0 83 80 A L E + I 0 103A 3 -15,-3.3 -17,-2.2 -2,-0.4 -16,-0.5 -0.456 42.5 133.3 -77.5 146.2 45.2 15.3 4.2 84 81 A G E -HI 65 102A 2 18,-1.4 18,-2.9 -19,-0.3 2,-0.3 -0.941 41.6-113.3-166.1-174.9 48.8 15.8 5.5 85 82 A T E +HI 64 101A 16 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.959 31.9 155.4-133.2 157.3 51.4 14.4 7.8 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.4 -2,-0.3 2,-0.3 -0.962 46.6 -75.8-164.8 173.1 53.1 15.5 11.0 87 84 A L E - I 0 99A 50 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.624 46.8-168.5 -84.1 140.0 54.9 14.2 14.1 88 85 A V E +DI 23 98A 2 10,-2.7 10,-2.1 -2,-0.3 2,-0.3 -0.980 9.5 178.9-134.6 139.8 52.8 12.6 16.7 89 86 A S E -D 22 0A 30 -67,-2.5 -67,-2.3 -2,-0.4 8,-0.1 -0.934 22.8-143.4-134.7 160.4 53.4 11.6 20.3 90 87 A I > - 0 0 13 6,-0.5 3,-1.9 4,-0.5 -69,-0.2 -0.896 11.5-161.0-124.6 101.0 51.3 10.0 23.2 91 88 A P T 3 S+ 0 0 62 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.860 93.7 37.2 -52.5 -44.8 52.5 11.5 26.5 92 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.321 115.3 66.5-102.3 48.4 51.0 8.7 28.6 93 90 A G S < S- 0 0 9 -3,-1.9 75,-0.0 1,-0.2 -89,-0.0 -0.579 103.0 -32.7-137.7-156.1 51.9 6.0 26.0 94 91 A P - 0 0 30 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.325 66.2-106.6 -66.2 154.5 55.2 4.6 24.8 95 92 A N S S+ 0 0 167 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.487 79.7 107.2 -85.3 71.8 58.2 7.0 24.6 96 93 A V - 0 0 49 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.938 55.5-142.5-143.7 163.0 58.3 7.5 20.8 97 94 A T - 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