==== 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 3ZKI . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 726 10 5 0 5 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 513 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 226 31.1 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 . 1 0.1 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 . 3 0.4 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 . 90 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 4 1 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 5 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 11 6 1 7 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 4 0 0 1 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 14 A N > 0 0 153 0, 0.0 3,-1.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 64.1 -0.2 23.3 -25.1 2 15 A F G > + 0 0 70 1,-0.2 3,-1.5 2,-0.2 171,-0.1 0.799 360.0 64.2 -66.6 -33.2 0.1 19.6 -26.3 3 16 A L G 3 S+ 0 0 128 1,-0.3 -1,-0.2 2,-0.2 3,-0.2 0.561 99.0 53.9 -72.1 -11.8 0.4 18.1 -22.9 4 17 A A G < S+ 0 0 45 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.351 97.6 66.1-100.1 1.3 -3.1 19.2 -21.9 5 18 A M S X S+ 0 0 6 -3,-1.5 3,-0.7 -4,-0.1 162,-0.6 0.286 80.5 107.7 -93.9 4.5 -4.4 17.4 -25.1 6 19 A V T 3 S+ 0 0 41 1,-0.2 160,-0.1 -3,-0.2 -3,-0.0 -0.597 84.1 9.3 -83.6 144.9 -3.4 14.1 -23.5 7 20 A D T 3 S+ 0 0 113 -2,-0.2 -1,-0.2 1,-0.1 159,-0.2 0.831 83.6 131.9 48.7 42.5 -6.2 11.8 -22.2 8 21 A N < + 0 0 12 -3,-0.7 12,-0.5 157,-0.3 2,-0.4 0.342 51.8 79.3 -96.8 6.3 -8.9 13.9 -23.9 9 22 A L E -AB 19 165A 5 156,-2.4 156,-2.2 10,-0.1 2,-0.4 -0.957 59.8-158.8-120.5 133.2 -10.6 10.9 -25.4 10 23 A Q E -A 18 0A 102 8,-2.5 8,-2.9 -2,-0.4 154,-0.1 -0.884 2.6-169.1-106.3 140.5 -13.0 8.3 -23.9 11 24 A G >> - 0 0 2 -2,-0.4 3,-1.1 6,-0.2 4,-0.9 0.419 15.8-151.3-108.9 -3.6 -13.4 4.9 -25.6 12 25 A D T 34 - 0 0 42 1,-0.2 3,-0.5 2,-0.2 152,-0.1 0.761 70.0 -59.6 29.7 49.4 -16.4 3.4 -23.7 13 26 A S T 34 S- 0 0 94 150,-0.2 -1,-0.2 1,-0.2 151,-0.1 0.943 110.4 -35.8 47.6 58.7 -15.1 -0.2 -24.3 14 27 A G T <4 S+ 0 0 49 -3,-1.1 -1,-0.2 149,-0.3 -2,-0.2 0.467 104.9 110.9 89.8 3.9 -15.1 -0.1 -28.1 15 28 A R S < S- 0 0 115 -4,-0.9 103,-0.2 -3,-0.5 102,-0.2 0.058 93.8 -62.1 -99.2 24.8 -18.1 1.9 -29.2 16 29 A G - 0 0 18 -5,-0.4 2,-0.5 100,-0.1 -1,-0.3 0.090 49.9 -95.5 109.1 139.4 -16.0 4.8 -30.5 17 30 A Y - 0 0 13 205,-0.3 17,-2.4 17,-0.3 2,-0.3 -0.787 48.8-170.7 -85.4 126.7 -13.5 7.3 -29.1 18 31 A Y E -AC 10 33A 17 -8,-2.9 -8,-2.5 -2,-0.5 2,-0.3 -0.942 17.1-148.9-128.9 151.5 -15.2 10.5 -28.2 19 32 A L E -AC 9 32A 2 13,-2.6 13,-2.8 -2,-0.3 2,-0.3 -0.832 22.8-120.7-114.5 142.3 -14.1 14.0 -27.2 20 33 A E E - C 0 31A 54 -12,-0.5 2,-0.4 -2,-0.3 72,-0.2 -0.683 34.3-174.4 -84.5 138.2 -16.0 16.4 -25.0 21 34 A M E - C 0 30A 0 9,-1.8 9,-2.7 -2,-0.3 2,-0.6 -0.997 24.8-144.1-135.8 140.8 -17.0 19.7 -26.5 22 35 A L E -DC 89 29A 46 67,-2.9 67,-2.8 -2,-0.4 2,-0.4 -0.921 27.4-168.4 -98.3 123.8 -18.6 22.9 -25.3 23 36 A I E > -DC 88 28A 0 5,-2.6 5,-2.6 -2,-0.6 65,-0.2 -0.961 39.2 -17.7-118.9 127.8 -20.9 24.3 -28.0 24 37 A G T 5S- 0 0 7 63,-2.9 36,-0.1 -2,-0.4 62,-0.1 -0.042 91.6 -30.2 80.3-178.5 -22.5 27.8 -28.2 25 38 A T T 5S+ 0 0 55 1,-0.3 36,-3.0 2,-0.1 37,-0.4 -0.980 134.6 20.4-129.3 119.7 -23.3 30.5 -25.6 26 39 A P T 5S- 0 0 92 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.598 118.9-104.8 -77.3 153.5 -23.8 29.7 -22.9 27 40 A P T 5 - 0 0 79 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.051 28.0-158.4 -62.8 132.5 -22.0 26.3 -23.6 28 41 A Q E < -C 23 0A 13 -5,-2.6 -5,-2.6 28,-0.0 2,-0.6 -0.908 21.8-129.6-101.8 135.4 -23.9 23.0 -24.1 29 42 A K E +C 22 0A 110 -2,-0.5 2,-0.2 -7,-0.2 -7,-0.2 -0.745 31.3 174.6 -95.6 121.7 -21.8 20.0 -23.5 30 43 A L E -C 21 0A 0 -9,-2.7 -9,-1.8 -2,-0.6 2,-0.5 -0.672 30.3-132.0-115.7 169.3 -21.7 17.2 -26.0 31 44 A Q E -C 20 0A 31 -2,-0.2 88,-3.2 -11,-0.2 89,-0.9 -0.993 31.6-165.1-123.5 119.8 -19.8 14.0 -26.6 32 45 A I E -Ce 19 120A 0 -13,-2.8 -13,-2.6 -2,-0.5 89,-0.3 -0.919 18.4-128.6-122.8 122.4 -18.5 13.8 -30.1 33 46 A L E -Ce 18 121A 14 87,-2.9 89,-3.4 -2,-0.5 2,-0.7 -0.473 23.6-132.4 -66.0 131.1 -17.1 10.8 -32.0 34 47 A V E - e 0 122A 3 -17,-2.4 2,-0.5 -2,-0.2 -17,-0.3 -0.810 32.9-179.3 -89.1 116.6 -13.7 11.5 -33.5 35 48 A D E > - e 0 123A 17 87,-2.7 89,-2.5 -2,-0.7 3,-1.0 -0.904 28.8-179.6-129.4 105.8 -13.9 10.4 -37.1 36 49 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 90,-0.2 0.373 83.1 69.1 -82.4 8.1 -11.1 10.5 -39.7 37 50 A G T 3 S+ 0 0 13 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.280 99.7 39.7-108.5 8.6 -13.5 9.0 -42.3 38 51 A S < - 0 0 22 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.894 61.0-143.6-149.3 177.4 -15.9 11.9 -42.7 39 52 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.264 63.2 90.4-136.8 12.2 -15.8 15.7 -43.0 40 53 A N - 0 0 20 98,-0.1 83,-1.3 90,-0.1 2,-0.7 -0.864 61.9-138.5-111.4 146.0 -18.9 17.2 -41.3 41 54 A F E +F 122 0A 7 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.942 39.9 166.2 -94.3 113.5 -19.4 18.3 -37.8 42 55 A A E +Fg 121 103A 2 79,-1.9 79,-3.0 -2,-0.7 2,-0.3 -0.997 9.8 173.2-135.2 135.5 -22.9 17.0 -37.0 43 56 A V E -Fg 120 104A 0 60,-2.7 62,-2.6 -2,-0.4 77,-0.3 -0.932 43.6 -80.9-139.1 158.2 -24.6 16.7 -33.6 44 57 A A E - g 0 105A 0 75,-2.8 11,-3.3 -2,-0.3 62,-0.1 -0.384 38.4-179.5 -58.3 131.5 -28.1 15.8 -32.4 45 58 A G + 0 0 18 60,-2.3 12,-0.2 9,-0.2 61,-0.2 0.365 65.5 32.5-115.7 1.6 -30.4 18.8 -32.6 46 59 A T S S- 0 0 55 59,-0.4 9,-0.1 7,-0.1 -1,-0.1 -0.948 98.8 -76.0-145.4 163.4 -33.6 17.2 -31.2 47 60 A P - 0 0 91 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.262 43.2-178.1 -62.2 149.1 -34.4 14.6 -28.6 48 61 A H > - 0 0 63 3,-0.3 3,-1.9 -4,-0.1 -4,-0.0 -0.962 33.4-126.5-145.3 135.8 -33.8 10.9 -29.5 49 62 A S T 3 S+ 0 0 105 -2,-0.3 -1,-0.0 1,-0.3 0, 0.0 0.615 107.3 55.4 -62.5 -12.1 -34.6 8.1 -27.1 50 63 A Y T 3 S+ 0 0 110 62,-0.1 2,-0.3 64,-0.1 -1,-0.3 0.477 100.6 66.5-100.8 -0.5 -31.1 6.6 -27.5 51 64 A I < - 0 0 23 -3,-1.9 -3,-0.3 1,-0.1 3,-0.1 -0.834 63.8-150.0-116.7 155.8 -29.2 9.8 -26.5 52 65 A D S S+ 0 0 134 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.745 79.9 15.2 -89.5 -27.4 -28.9 11.7 -23.2 53 66 A T - 0 0 49 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.949 56.8-172.9-149.5 157.3 -28.4 15.1 -24.6 54 67 A Y - 0 0 78 -2,-0.3 2,-0.7 -9,-0.1 -9,-0.2 -0.924 36.1 -96.4-146.7 170.8 -28.6 17.2 -27.8 55 68 A F - 0 0 0 -11,-3.3 2,-0.7 -2,-0.3 -12,-0.1 -0.856 31.2-159.8 -98.2 117.9 -27.6 20.7 -28.9 56 69 A D > - 0 0 37 -2,-0.7 3,-1.2 1,-0.1 4,-0.1 -0.874 3.8-165.5 -99.1 110.0 -30.4 23.1 -28.8 57 70 A T G > S+ 0 0 36 -2,-0.7 3,-1.6 1,-0.3 6,-0.2 0.780 84.9 64.4 -66.7 -29.7 -29.7 26.1 -31.1 58 71 A E G 3 S+ 0 0 180 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.714 97.0 58.2 -67.1 -18.9 -32.4 28.2 -29.5 59 72 A R G < S+ 0 0 164 -3,-1.2 2,-0.5 2,-0.0 -1,-0.3 0.407 93.0 84.5 -91.5 3.2 -30.5 28.2 -26.2 60 73 A S < - 0 0 12 -3,-1.6 3,-0.3 1,-0.1 -36,-0.1 -0.929 54.9-168.9-111.8 125.1 -27.4 29.7 -27.9 61 74 A S S S+ 0 0 76 -36,-3.0 -1,-0.1 -2,-0.5 -37,-0.0 0.657 91.6 49.5 -83.9 -17.0 -27.1 33.5 -28.4 62 75 A T S S+ 0 0 40 -37,-0.4 -1,-0.2 25,-0.1 2,-0.2 0.475 84.1 112.4-100.9 -4.6 -24.1 33.1 -30.7 63 76 A Y - 0 0 29 -3,-0.3 2,-0.4 -6,-0.2 23,-0.2 -0.457 45.8-170.6 -66.6 136.1 -25.7 30.5 -33.0 64 77 A R E -H 85 0A 142 21,-2.6 21,-2.8 -2,-0.2 2,-0.0 -0.982 18.4-131.1-130.1 127.2 -26.4 31.6 -36.6 65 78 A S E -H 84 0A 80 -2,-0.4 19,-0.3 19,-0.3 17,-0.0 -0.343 5.4-152.7 -63.1 147.6 -28.4 29.7 -39.1 66 79 A K E - 0 0 75 17,-2.6 18,-0.2 2,-0.3 -1,-0.1 0.460 38.7-117.2-103.9 -4.3 -26.9 29.3 -42.5 67 80 A G E S+ 0 0 66 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.777 81.4 74.7 82.7 24.9 -30.2 28.9 -44.3 68 81 A F E -H 83 0A 87 15,-0.6 15,-2.6 2,-0.0 -2,-0.3 -0.954 62.2-141.5-155.1 153.1 -30.1 25.4 -45.7 69 82 A D E -H 82 0A 81 -2,-0.3 2,-0.3 13,-0.3 13,-0.3 -0.585 16.3-143.4-101.6 176.9 -30.3 21.9 -44.4 70 83 A V E -H 81 0A 7 11,-3.0 11,-2.3 -2,-0.2 2,-0.5 -0.992 1.8-150.0-143.9 135.5 -28.2 18.9 -45.5 71 84 A T E -H 80 0A 68 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.922 15.0-168.9-103.6 127.3 -29.1 15.2 -45.9 72 85 A V E -H 79 0A 13 7,-3.2 7,-2.6 -2,-0.5 2,-0.4 -0.968 1.1-168.5-116.5 131.7 -26.3 12.6 -45.4 73 86 A K E -H 78 0A 169 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.962 4.1-177.3-116.7 134.8 -26.6 8.9 -46.3 74 87 A Y - 0 0 90 3,-3.0 3,-0.2 -2,-0.4 -2,-0.0 -0.652 48.9 -97.0-112.2 175.1 -24.2 6.2 -45.3 75 88 A T S S+ 0 0 132 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.897 123.0 23.9 -54.8 -42.3 -24.2 2.5 -46.3 76 89 A Q S S+ 0 0 154 1,-0.1 -1,-0.3 -3,-0.0 34,-0.0 -0.993 125.7 7.8-127.3 124.9 -26.0 2.1 -42.9 77 90 A G - 0 0 4 -2,-0.4 -3,-3.0 -3,-0.2 2,-0.3 0.161 58.4-162.6 88.3 150.8 -27.8 5.0 -41.4 78 91 A S E -HI 73 109A 26 31,-1.9 31,-2.1 -5,-0.2 2,-0.3 -0.968 4.2-170.0-160.0 167.7 -28.6 8.5 -42.6 79 92 A W E -HI 72 108A 2 -7,-2.6 -7,-3.2 -2,-0.3 2,-0.4 -0.992 17.1-143.5-163.4 155.5 -29.7 11.9 -41.3 80 93 A T E +HI 71 107A 24 27,-3.1 26,-2.2 -2,-0.3 27,-1.4 -0.993 29.2 167.9-122.6 131.9 -31.0 15.4 -42.2 81 94 A G E -HI 70 105A 0 -11,-2.3 -11,-3.0 -2,-0.4 2,-0.3 -0.963 36.5-107.0-137.7 161.7 -29.8 18.4 -40.3 82 95 A F E -HI 69 104A 107 22,-2.3 22,-2.7 -2,-0.3 2,-0.5 -0.666 33.8-134.0 -79.5 136.6 -29.9 22.3 -40.4 83 96 A V E +HI 68 103A 0 -15,-2.6 -17,-2.6 -2,-0.3 -15,-0.6 -0.820 45.4 132.3 -96.6 131.8 -26.6 23.9 -41.3 84 97 A G E -HI 65 102A 0 18,-2.4 18,-2.6 -2,-0.5 2,-0.3 -0.849 44.9-111.9-156.0-173.1 -25.5 26.9 -39.1 85 98 A E E +HI 64 101A 59 -21,-2.8 -21,-2.6 -2,-0.2 2,-0.3 -0.981 32.0 160.3-136.1 152.4 -22.5 28.1 -37.3 86 99 A D E - I 0 100A 1 14,-1.9 14,-2.4 -2,-0.3 2,-0.1 -0.980 41.0 -84.0-160.4 168.3 -21.5 28.5 -33.6 87 100 A L E - I 0 99A 48 -2,-0.3 -63,-2.9 12,-0.2 2,-0.4 -0.455 41.6-164.2 -78.1 148.9 -18.7 28.9 -31.2 88 101 A V E -DI 23 98A 1 10,-2.2 10,-1.6 -65,-0.2 2,-0.4 -0.991 11.0-170.3-138.2 143.9 -16.9 25.8 -29.9 89 102 A T E -D 22 0A 26 -67,-2.8 -67,-2.9 -2,-0.4 6,-0.2 -0.991 12.9-156.5-127.5 139.6 -14.5 25.0 -27.0 90 103 A I E > - I 0 94A 3 4,-2.7 4,-1.1 -2,-0.4 -69,-0.1 -0.903 11.5-163.6-109.8 101.2 -12.6 21.8 -26.4 91 104 A P T 4 S+ 0 0 44 0, 0.0 2,-1.8 0, 0.0 4,-0.2 0.914 85.9 54.4 -52.5 -55.1 -11.9 22.0 -22.6 92 105 A K T 4 S- 0 0 128 -72,-0.2 2,-0.2 -84,-0.1 -72,-0.1 -0.610 135.0 -4.5 -78.3 80.2 -9.2 19.4 -22.7 93 106 A G T 4 S+ 0 0 11 -2,-1.8 2,-0.7 75,-0.1 -1,-0.1 -0.607 129.2 43.0 142.3 -76.1 -7.1 21.2 -25.4 94 107 A F E < + I 0 90A 33 -4,-1.1 -4,-2.7 -2,-0.2 -2,-0.1 -0.778 47.4 168.3-114.1 88.4 -8.6 24.4 -26.8 95 108 A N E + 0 0 107 -2,-0.7 2,-0.4 -6,-0.2 -1,-0.1 -0.026 57.8 91.6 -86.4 27.7 -10.2 26.6 -24.2 96 109 A T E S- 0 0 105 -6,-0.1 -6,-0.2 -8,-0.1 2,-0.2 -0.989 82.9-113.0-124.1 137.0 -10.5 29.4 -26.7 97 110 A S E + 0 0 67 -2,-0.4 2,-0.3 -8,-0.1 -8,-0.2 -0.437 33.6 177.4 -72.8 133.2 -13.6 29.8 -28.8 98 111 A F E - 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