==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JAN-13 3ZKG . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 723 10 6 0 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30096.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 233 32.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 1 0.1 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 . 75 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.2 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 5 1 0 0 0 2 0 0 1 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 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 6 2 8 8 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 2 3 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 14 A N > 0 0 157 0, 0.0 3,-1.8 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 66.2 0.8 23.1 -25.2 2 15 A F G >> + 0 0 62 1,-0.3 3,-0.9 2,-0.2 4,-0.7 0.683 360.0 79.5 -62.7 -20.1 -0.1 19.5 -26.4 3 16 A L G 34 S+ 0 0 113 1,-0.2 3,-0.3 2,-0.2 -1,-0.3 0.745 83.7 62.2 -59.5 -27.9 0.1 18.1 -22.9 4 17 A A G <4 S+ 0 0 41 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.872 100.3 55.3 -63.7 -36.0 -3.4 19.5 -22.1 5 18 A M T X4 S+ 0 0 5 -3,-0.9 3,-1.1 -4,-0.4 162,-0.6 0.677 80.1 109.0 -76.2 -20.5 -4.9 17.2 -24.9 6 19 A V T 3< S+ 0 0 35 -4,-0.7 160,-0.1 -3,-0.3 -3,-0.0 -0.309 87.7 13.9 -54.7 139.6 -3.4 14.0 -23.4 7 20 A D T 3 S+ 0 0 108 149,-0.1 -1,-0.2 1,-0.1 159,-0.2 0.849 87.5 128.6 59.8 39.7 -6.2 11.8 -22.0 8 21 A N < + 0 0 7 -3,-1.1 12,-0.6 157,-0.5 2,-0.4 0.426 50.2 75.7-102.9 1.4 -9.0 13.8 -23.6 9 22 A L E -AB 19 165A 7 156,-2.2 156,-1.6 10,-0.1 2,-0.2 -0.913 56.1-166.3-111.2 145.6 -10.9 10.9 -25.3 10 23 A Q E +AB 18 164A 88 8,-2.2 8,-2.6 -2,-0.4 154,-0.2 -0.709 46.9 42.4-114.6 169.6 -13.2 8.3 -23.8 11 24 A G E -A 17 0A 17 152,-0.7 2,-0.3 -2,-0.2 6,-0.2 -0.525 67.2-104.1 97.4-160.1 -14.6 5.1 -25.3 12 25 A D E > -A 16 0A 63 4,-1.2 4,-1.3 -2,-0.2 306,-0.1 -0.903 41.3 -75.1-157.6 174.7 -13.1 2.3 -27.4 13 26 A S T 4 S+ 0 0 16 -2,-0.3 305,-0.2 1,-0.2 306,-0.1 0.859 124.3 45.2 -47.0 -44.9 -12.9 0.7 -30.9 14 27 A G T 4 S+ 0 0 33 1,-0.2 -1,-0.2 2,-0.1 211,-0.1 0.899 124.2 28.6 -78.2 -42.6 -16.5 -0.7 -30.7 15 28 A R T 4 S- 0 0 121 1,-0.2 102,-0.4 210,-0.1 103,-0.3 0.326 116.6-110.0 -99.4 6.4 -18.5 2.2 -29.3 16 29 A G E < -A 12 0A 10 -4,-1.3 -4,-1.2 100,-0.1 2,-0.5 0.127 25.2 -87.2 84.5 159.2 -16.1 5.0 -30.8 17 30 A Y E -A 11 0A 0 17,-0.4 17,-2.5 205,-0.3 2,-0.4 -0.890 49.5-166.6-104.3 133.1 -13.7 7.4 -29.3 18 31 A Y E -AC 10 33A 21 -8,-2.6 -8,-2.2 -2,-0.5 2,-0.4 -0.970 16.3-151.0-136.3 143.7 -15.3 10.7 -28.2 19 32 A L E -AC 9 32A 2 13,-2.7 13,-3.2 -2,-0.4 2,-0.4 -0.844 24.2-122.2-105.8 139.7 -14.2 14.2 -27.1 20 33 A E E - C 0 31A 49 -12,-0.6 2,-0.4 -2,-0.4 72,-0.3 -0.705 36.5-177.8 -79.1 131.2 -16.2 16.5 -24.8 21 34 A M E - C 0 30A 0 9,-2.7 9,-3.0 -2,-0.4 2,-0.5 -0.979 24.5-140.8-130.6 148.3 -17.1 19.8 -26.4 22 35 A L E -DC 89 29A 43 67,-3.1 67,-2.0 -2,-0.4 2,-0.4 -0.924 25.0-167.2-103.3 125.0 -18.8 22.9 -25.2 23 36 A I E > -DC 88 28A 0 5,-3.0 5,-2.9 -2,-0.5 65,-0.2 -0.947 39.6 -12.5-123.2 135.6 -21.1 24.4 -27.8 24 37 A G T 5S- 0 0 8 63,-3.1 36,-0.1 -2,-0.4 62,-0.1 -0.097 91.3 -38.6 76.8-174.8 -22.8 27.9 -27.9 25 38 A T T 5S+ 0 0 53 1,-0.3 36,-2.4 2,-0.1 37,-0.3 -0.970 135.1 29.2-132.9 109.3 -23.3 30.7 -25.4 26 39 A P T 5S- 0 0 88 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.551 117.9-109.5 -71.6 149.6 -23.9 29.6 -22.6 27 40 A P T 5 - 0 0 83 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.324 28.2-159.0 -62.1 121.4 -21.9 26.4 -23.4 28 41 A Q E < -C 23 0A 16 -5,-2.9 -5,-3.0 -2,-0.2 2,-0.4 -0.864 20.3-131.0 -97.2 126.4 -23.9 23.2 -23.8 29 42 A K E +C 22 0A 110 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.687 31.0 176.1 -87.7 125.4 -21.6 20.1 -23.2 30 43 A L E -C 21 0A 1 -9,-3.0 -9,-2.7 -2,-0.4 2,-0.6 -0.873 31.4-127.9-124.9 157.3 -21.7 17.3 -25.8 31 44 A Q E -C 20 0A 35 -2,-0.3 88,-3.3 -11,-0.2 89,-0.9 -0.944 33.3-164.1-105.0 116.5 -19.9 14.1 -26.3 32 45 A I E -Ce 19 120A 0 -13,-3.2 -13,-2.7 -2,-0.6 89,-0.3 -0.893 16.7-130.9-118.1 123.2 -18.5 14.0 -29.9 33 46 A L E -Ce 18 121A 13 87,-3.0 89,-3.7 -2,-0.5 2,-0.6 -0.439 21.2-132.8 -68.7 130.7 -17.2 11.0 -31.9 34 47 A V E + e 0 122A 0 -17,-2.5 2,-0.5 -2,-0.2 -17,-0.4 -0.773 31.9 179.2 -86.9 119.4 -13.8 11.6 -33.5 35 48 A D E > + e 0 123A 15 87,-2.8 89,-2.7 -2,-0.6 3,-1.1 -0.914 24.8 179.6-133.4 99.2 -14.2 10.4 -37.1 36 49 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.460 81.6 69.6 -77.7 -0.6 -11.3 10.7 -39.6 37 50 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.355 101.0 40.1 -98.1 6.1 -13.6 9.1 -42.2 38 51 A S < - 0 0 18 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.861 62.5-143.6-145.2 179.9 -16.0 12.1 -42.7 39 52 A S + 0 0 4 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.236 62.2 95.4-139.0 18.0 -15.9 15.8 -42.9 40 53 A N - 0 0 13 98,-0.1 83,-1.8 90,-0.1 2,-0.7 -0.871 59.7-141.3-111.7 144.5 -18.9 17.2 -41.1 41 54 A F E +F 122 0A 9 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.928 39.1 167.7 -96.9 106.4 -19.4 18.5 -37.6 42 55 A A E -Fg 121 103A 0 79,-2.0 79,-2.7 -2,-0.7 2,-0.3 -0.986 11.9-179.7-129.3 133.1 -22.9 17.2 -36.8 43 56 A V E -Fg 120 104A 0 60,-3.2 62,-3.2 -2,-0.4 77,-0.3 -0.927 40.4 -88.8-129.5 151.5 -24.7 17.0 -33.4 44 57 A A E + g 0 105A 0 75,-2.8 11,-3.0 -2,-0.3 62,-0.1 -0.386 39.2 179.8 -50.2 129.9 -28.1 15.9 -32.1 45 58 A G + 0 0 20 60,-2.5 12,-0.2 9,-0.2 61,-0.2 0.354 64.0 35.9-119.4 0.2 -30.5 18.8 -32.4 46 59 A T S S- 0 0 53 59,-0.5 9,-0.1 7,-0.1 -1,-0.1 -0.948 98.8 -78.3-143.8 161.1 -33.6 17.2 -31.1 47 60 A P - 0 0 93 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.304 43.1-178.2 -57.3 143.9 -34.3 14.6 -28.4 48 61 A H > - 0 0 61 3,-0.3 3,-1.8 -4,-0.1 5,-0.1 -0.982 31.5-130.7-143.2 137.2 -33.7 10.9 -29.2 49 62 A S T 3 S+ 0 0 106 -2,-0.3 -1,-0.0 1,-0.3 0, 0.0 0.691 106.9 55.1 -63.9 -20.8 -34.4 8.1 -26.8 50 63 A Y T 3 S+ 0 0 114 62,-0.1 2,-0.3 64,-0.1 -1,-0.3 0.456 104.5 63.4 -90.3 2.1 -30.9 6.5 -27.3 51 64 A I < - 0 0 19 -3,-1.8 -3,-0.3 61,-0.1 3,-0.1 -0.916 64.5-152.6-125.1 154.6 -29.1 9.8 -26.4 52 65 A D S S+ 0 0 139 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.532 77.9 22.3-102.8 -13.7 -29.0 11.7 -23.1 53 66 A T - 0 0 50 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.990 57.9-172.5-151.4 156.0 -28.3 15.2 -24.4 54 67 A Y - 0 0 70 -2,-0.3 2,-0.6 -9,-0.1 -9,-0.2 -0.939 35.1-100.5-140.4 160.6 -28.7 17.3 -27.6 55 68 A F - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 -12,-0.1 -0.772 31.1-157.5 -85.2 120.5 -27.7 20.7 -28.7 56 69 A D > - 0 0 32 -2,-0.6 3,-1.6 1,-0.1 4,-0.2 -0.855 5.1-166.0-101.1 105.1 -30.6 23.2 -28.5 57 70 A T G > S+ 0 0 36 -2,-0.8 3,-1.3 1,-0.3 6,-0.2 0.792 84.8 64.9 -62.1 -27.4 -29.9 26.1 -30.9 58 71 A E G 3 S+ 0 0 181 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.696 98.1 54.8 -71.4 -16.4 -32.6 28.3 -29.3 59 72 A R G < S+ 0 0 140 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.352 93.0 85.2 -94.3 3.6 -30.7 28.4 -26.0 60 73 A S X - 0 0 10 -3,-1.3 3,-0.7 -4,-0.2 -36,-0.1 -0.927 56.2-167.5-114.7 114.6 -27.5 29.8 -27.7 61 74 A S T 3 S+ 0 0 80 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.679 90.7 52.0 -68.2 -21.1 -27.3 33.5 -28.2 62 75 A T T 3 S+ 0 0 41 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.555 81.7 111.1 -96.5 -10.1 -24.3 33.0 -30.6 63 76 A Y < - 0 0 29 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.409 45.0-173.0 -60.6 135.9 -25.9 30.4 -32.9 64 77 A R E -H 85 0A 140 21,-2.3 21,-2.0 -2,-0.1 2,-0.1 -0.989 20.2-129.8-131.8 127.4 -26.6 31.7 -36.4 65 78 A S E -H 84 0A 85 -2,-0.4 19,-0.3 19,-0.2 17,-0.0 -0.402 5.7-150.9 -67.8 145.5 -28.5 29.7 -39.0 66 79 A K E - 0 0 79 17,-2.7 18,-0.2 2,-0.3 -1,-0.1 0.368 41.5-112.6-100.3 2.3 -26.9 29.3 -42.5 67 80 A G E S+ 0 0 69 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.651 82.8 71.6 81.2 15.6 -30.2 29.0 -44.3 68 81 A F E -H 83 0A 88 15,-0.6 15,-2.5 2,-0.0 -2,-0.3 -0.990 61.8-136.9-152.1 162.6 -30.1 25.4 -45.5 69 82 A D E -H 82 0A 84 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.658 14.9-151.2-107.3 172.2 -30.2 21.8 -44.4 70 83 A V E -H 81 0A 7 11,-2.4 11,-2.5 -2,-0.2 2,-0.4 -0.995 2.9-151.9-146.2 143.3 -28.1 18.8 -45.4 71 84 A T E -H 80 0A 82 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.973 11.8-164.7-116.8 132.4 -28.8 15.1 -45.6 72 85 A V E -H 79 0A 14 7,-2.8 7,-2.3 -2,-0.4 2,-0.4 -0.945 2.2-167.0-123.0 138.1 -26.0 12.7 -45.1 73 86 A K E -H 78 0A 159 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.989 4.8-176.7-127.9 129.6 -26.3 9.0 -46.0 74 87 A Y - 0 0 68 3,-2.8 3,-0.2 -2,-0.4 -2,-0.0 -0.686 48.5 -96.9-114.9 177.0 -23.9 6.2 -45.0 75 88 A T S S+ 0 0 115 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.920 123.2 25.2 -60.3 -40.7 -23.9 2.6 -46.0 76 89 A Q S S+ 0 0 149 1,-0.1 -1,-0.3 -3,-0.0 34,-0.0 -0.985 125.2 2.7-123.5 119.9 -25.7 2.1 -42.7 77 90 A G - 0 0 3 -2,-0.5 -3,-2.8 -3,-0.2 2,-0.3 0.096 56.5-158.3 94.1 156.0 -27.6 5.1 -41.2 78 91 A S E -HI 73 109A 23 31,-2.1 31,-2.2 -5,-0.2 2,-0.3 -0.966 3.8-167.2-159.4 169.2 -28.4 8.6 -42.2 79 92 A W E -HI 72 108A 2 -7,-2.3 -7,-2.8 -2,-0.3 2,-0.4 -0.980 11.7-147.9-159.4 153.1 -29.5 12.0 -40.8 80 93 A T E +HI 71 107A 22 27,-2.3 26,-2.0 -2,-0.3 27,-1.5 -0.993 28.3 169.2-124.3 140.6 -30.8 15.3 -41.9 81 94 A G E -HI 70 105A 0 -11,-2.5 -11,-2.4 -2,-0.4 2,-0.3 -0.927 36.6-101.5-147.0 163.4 -29.9 18.5 -40.1 82 95 A F E -HI 69 104A 104 22,-2.3 22,-2.7 -2,-0.3 2,-0.5 -0.687 35.6-135.4 -81.4 140.6 -29.9 22.2 -40.1 83 96 A V E +HI 68 103A 1 -15,-2.5 -17,-2.7 -2,-0.3 -15,-0.6 -0.892 44.6 130.0-104.9 126.4 -26.7 24.0 -41.0 84 97 A G E -HI 65 102A 0 18,-2.7 18,-2.7 -2,-0.5 2,-0.3 -0.722 45.7-110.4-147.2-162.9 -25.6 26.9 -38.9 85 98 A E E +HI 64 101A 57 -21,-2.0 -21,-2.3 16,-0.3 2,-0.3 -0.979 32.7 157.9-143.1 151.9 -22.6 28.2 -37.0 86 99 A D E - I 0 100A 0 14,-1.8 14,-2.4 -2,-0.3 2,-0.3 -0.964 42.2 -84.6-163.6 167.3 -21.7 28.6 -33.4 87 100 A L E - I 0 99A 44 -2,-0.3 -63,-3.1 12,-0.2 2,-0.3 -0.640 41.1-171.5 -81.0 139.2 -18.8 29.0 -30.9 88 101 A V E -DI 23 98A 1 10,-2.1 10,-2.2 -2,-0.3 2,-0.4 -0.961 10.1-170.2-127.6 148.0 -17.1 25.9 -29.6 89 102 A T E -D 22 0A 28 -67,-2.0 -67,-3.1 -2,-0.3 6,-0.2 -0.985 14.7-149.3-129.8 144.7 -14.6 25.3 -27.0 90 103 A I E > - I 0 94A 1 4,-1.2 4,-2.0 -2,-0.4 3,-0.3 -0.906 9.8-160.3-110.1 99.3 -12.8 22.0 -26.3 91 104 A P T 4 S+ 0 0 35 0, 0.0 2,-1.8 0, 0.0 4,-0.2 0.902 88.2 53.6 -47.9 -50.8 -12.0 22.1 -22.5 92 105 A K T 4 S+ 0 0 107 -72,-0.3 -84,-0.1 1,-0.1 -72,-0.0 -0.513 132.0 2.2 -86.0 69.0 -9.3 19.5 -22.8 93 106 A G T 4 S+ 0 0 17 -2,-1.8 2,-0.5 -3,-0.3 -88,-0.1 -0.336 127.5 38.4 159.8 -64.1 -7.3 21.3 -25.5 94 107 A F E < + I 0 90A 31 -4,-2.0 -4,-1.2 1,-0.1 -2,-0.1 -0.687 47.3 175.0-126.8 80.7 -8.6 24.7 -26.6 95 108 A N E + 0 0 120 -2,-0.5 2,-0.4 -4,-0.2 -1,-0.1 0.251 65.2 82.3 -71.9 11.7 -10.0 26.8 -23.8 96 109 A T E S- 0 0 119 -6,-0.1 -6,-0.2 -8,-0.0 -8,-0.1 -0.985 86.3-119.1-116.0 133.1 -10.4 29.8 -26.2 97 110 A S E - 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