==== 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/IMMUNE SYSTEM 04-FEB-13 3ZLQ . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 961 8 8 4 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38590.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 653 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 326 33.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 2 0.2 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 . 109 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 7 0 0 0 0 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 4 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 . 3 11 11 6 11 13 0 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 2 2 5 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 16 A L 0 0 146 0, 0.0 3,-0.1 0, 0.0 169,-0.0 0.000 360.0 360.0 360.0 33.5 -16.2 -20.1 38.3 2 17 A A + 0 0 69 88,-0.1 2,-1.2 89,-0.0 163,-0.0 0.403 360.0 41.2-130.6 -54.6 -12.8 -21.5 39.4 3 18 A M S S+ 0 0 30 88,-0.1 2,-0.3 160,-0.1 88,-0.0 -0.753 84.7 120.6 -99.9 79.9 -10.9 -21.7 36.1 4 19 A V S S+ 0 0 47 -2,-1.2 159,-0.1 -3,-0.1 158,-0.0 -0.939 83.4 7.2-140.5 137.4 -12.1 -18.3 34.9 5 20 A D S S+ 0 0 103 -2,-0.3 158,-0.2 1,-0.1 -1,-0.1 0.847 84.7 134.6 42.7 47.2 -9.2 -15.9 34.2 6 21 A N + 0 0 15 156,-0.3 12,-0.7 2,-0.0 2,-0.3 0.454 52.0 80.9 -96.3 0.8 -6.5 -18.6 34.8 7 22 A L E -AB 17 162A 3 155,-1.9 155,-1.5 10,-0.1 2,-0.3 -0.808 58.4-166.8-104.7 148.8 -4.6 -17.5 31.7 8 23 A Q E +A 16 0A 100 8,-2.3 8,-1.7 -2,-0.3 2,-0.2 -0.752 45.0 54.7-115.7 169.2 -2.2 -14.6 31.3 9 24 A G E -A 15 0A 22 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.523 68.4 -96.6 101.7-168.3 -0.8 -13.1 28.1 10 25 A D E > -A 14 0A 48 4,-1.3 4,-1.1 -2,-0.2 3,-0.3 -0.875 38.2 -86.9-153.3 168.3 -2.3 -11.6 25.0 11 26 A S T 4 S+ 0 0 13 -2,-0.3 4,-0.1 1,-0.2 309,-0.1 0.442 122.7 41.4 -71.0 1.1 -3.2 -12.5 21.4 12 27 A G T 4 S+ 0 0 30 2,-0.2 -1,-0.2 307,-0.1 210,-0.1 0.654 122.0 32.8-115.0 -32.4 0.4 -11.6 20.2 13 28 A R T 4 S- 0 0 106 -3,-0.3 102,-0.4 1,-0.2 103,-0.2 0.228 116.7-109.1-112.3 10.4 2.8 -13.1 22.8 14 29 A G E < -A 10 0A 14 -4,-1.1 -4,-1.3 -5,-0.1 2,-0.5 0.182 24.2 -84.8 89.6 157.4 0.5 -16.0 23.6 15 30 A Y E -A 9 0A 4 204,-0.3 17,-3.2 17,-0.3 2,-0.3 -0.949 46.8-168.6-104.3 124.9 -1.8 -17.2 26.5 16 31 A Y E -AC 8 31A 22 -8,-1.7 -8,-2.3 -2,-0.5 2,-0.4 -0.739 13.3-142.4-120.9 149.0 -0.1 -19.1 29.2 17 32 A L E -AC 7 30A 2 13,-4.0 13,-3.1 -2,-0.3 2,-0.3 -0.857 21.2-120.3-107.8 142.3 -1.2 -21.1 32.1 18 33 A E E + C 0 29A 56 -12,-0.7 2,-0.3 -2,-0.4 11,-0.2 -0.628 37.8 178.0 -81.0 137.6 0.4 -21.3 35.6 19 34 A M E - C 0 28A 0 9,-2.3 9,-3.4 -2,-0.3 2,-0.5 -0.994 24.2-146.3-146.2 139.1 1.6 -24.8 36.5 20 35 A L E -DC 87 27A 40 67,-2.6 67,-1.9 -2,-0.3 2,-0.5 -0.960 24.0-169.1-107.4 121.5 3.3 -26.3 39.5 21 36 A I E > -DC 86 26A 0 5,-3.2 5,-1.6 -2,-0.5 65,-0.2 -0.948 37.1 -14.1-120.0 132.9 5.7 -29.2 38.7 22 37 A G T 5S- 0 0 7 63,-3.1 36,-0.1 -2,-0.5 62,-0.1 -0.146 90.5 -29.5 86.4-175.5 7.5 -31.7 40.9 23 38 A T T 5S+ 0 0 54 1,-0.2 36,-2.8 2,-0.1 37,-0.3 -0.976 135.0 21.4-134.0 114.8 8.2 -32.0 44.6 24 39 A P T 5S- 0 0 91 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.674 118.8-105.6 -72.6 164.1 8.5 -29.5 46.1 25 40 A P T 5 - 0 0 81 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.209 28.6-155.8 -66.7 137.3 6.5 -27.7 43.3 26 41 A Q E < -C 21 0A 34 -5,-1.6 -5,-3.2 -4,-0.1 2,-0.6 -0.962 19.3-127.9-109.7 138.0 8.3 -25.4 40.9 27 42 A K E +C 20 0A 124 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.779 32.5 174.3 -96.2 117.7 6.2 -22.7 39.3 28 43 A L E -C 19 0A 0 -9,-3.4 -9,-2.3 -2,-0.6 2,-0.5 -0.808 29.6-135.7-121.3 164.3 6.2 -22.4 35.5 29 44 A Q E -C 18 0A 32 -2,-0.3 88,-2.6 -11,-0.2 89,-0.7 -0.969 29.8-169.5-122.5 109.8 4.3 -20.4 33.0 30 45 A I E -Ce 17 118A 0 -13,-3.1 -13,-4.0 -2,-0.5 89,-0.3 -0.919 20.2-125.1-123.1 122.8 3.2 -22.6 30.1 31 46 A L E -Ce 16 119A 19 87,-2.8 89,-3.1 -2,-0.5 2,-0.8 -0.421 24.5-124.4 -62.3 131.6 1.8 -21.5 26.8 32 47 A V E + e 0 120A 1 -17,-3.2 2,-0.6 87,-0.2 -17,-0.3 -0.683 35.0 178.2 -82.2 106.9 -1.6 -23.1 25.8 33 48 A D E > + e 0 121A 20 87,-2.1 89,-2.6 -2,-0.8 3,-0.9 -0.892 19.7 178.3-117.3 104.1 -1.2 -24.7 22.4 34 49 A T T 3 S+ 0 0 0 -2,-0.6 155,-0.3 1,-0.2 183,-0.1 0.494 79.6 65.3 -80.9 -0.1 -4.1 -26.6 20.9 35 50 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.202 100.8 43.2-107.4 15.4 -2.0 -27.4 17.8 36 51 A S < - 0 0 32 -3,-0.9 87,-2.7 84,-0.1 92,-0.1 -0.902 65.2-143.1-138.5 176.1 0.7 -29.7 19.3 37 52 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.236 60.9 96.8-131.6 16.6 0.6 -32.6 21.8 38 53 A N - 0 0 12 89,-0.1 83,-1.7 98,-0.1 2,-0.7 -0.887 59.5-141.4-102.2 146.4 3.7 -32.5 24.0 39 54 A F E +F 120 0A 9 -2,-0.4 62,-1.9 81,-0.2 2,-0.4 -0.928 38.4 166.1 -93.5 109.8 4.2 -31.0 27.5 40 55 A A E +Fg 119 101A 0 79,-2.0 79,-3.0 -2,-0.7 2,-0.3 -0.989 13.2 178.5-134.2 136.9 7.7 -29.4 27.3 41 56 A V E -Fg 118 102A 0 60,-2.2 62,-3.3 -2,-0.4 77,-0.3 -0.951 42.2 -89.1-133.1 150.6 9.4 -26.9 29.7 42 57 A A E - g 0 103A 1 75,-2.9 11,-2.8 -2,-0.3 62,-0.1 -0.447 36.2-174.2 -52.7 126.0 12.8 -25.2 29.8 43 58 A G + 0 0 15 60,-2.4 12,-0.2 9,-0.2 61,-0.2 0.502 66.9 36.5-101.9 -9.3 15.1 -27.5 31.8 44 59 A T S S- 0 0 60 59,-0.8 9,-0.1 7,-0.1 59,-0.1 -0.843 98.8 -82.6-133.0 170.1 18.2 -25.2 32.0 45 60 A P - 0 0 91 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.419 46.0-174.0 -73.4 163.0 18.7 -21.4 32.3 46 61 A H > - 0 0 65 3,-0.4 3,-1.8 -4,-0.1 -4,-0.0 -0.950 33.8-115.9-153.9 148.9 18.3 -19.6 29.1 47 62 A S T 3 S+ 0 0 95 -2,-0.3 -1,-0.0 1,-0.3 0, 0.0 0.676 110.5 48.3 -68.5 -25.4 18.9 -15.9 28.5 48 63 A Y T 3 S+ 0 0 117 62,-0.1 2,-0.3 64,-0.1 -1,-0.3 0.346 102.7 69.8-101.1 8.8 15.3 -15.0 27.5 49 64 A I < - 0 0 24 -3,-1.8 -3,-0.4 1,-0.1 3,-0.1 -0.935 63.1-148.3-122.4 153.4 13.5 -16.8 30.4 50 65 A D S S+ 0 0 158 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.752 79.2 3.7 -83.6 -32.6 13.3 -16.0 34.2 51 66 A T - 0 0 66 -7,-0.0 2,-0.3 -6,-0.0 -9,-0.2 -0.951 58.2-170.1-150.7 172.0 13.0 -19.5 35.4 52 67 A Y - 0 0 63 -2,-0.3 2,-0.8 -9,-0.1 -9,-0.2 -0.916 37.7 -87.3-153.6 170.9 12.9 -23.2 34.5 53 68 A F - 0 0 0 -11,-2.8 2,-0.9 -2,-0.3 3,-0.1 -0.840 32.8-161.6 -92.8 109.9 12.2 -26.6 35.8 54 69 A D > - 0 0 37 -2,-0.8 3,-1.5 1,-0.1 4,-0.2 -0.829 1.2-166.1 -88.0 101.7 15.3 -28.1 37.4 55 70 A T G > S+ 0 0 33 -2,-0.9 3,-1.3 1,-0.3 6,-0.3 0.739 81.8 67.2 -66.8 -25.7 14.5 -31.9 37.5 56 71 A E G 3 S+ 0 0 183 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.714 97.3 55.9 -67.5 -23.1 17.4 -32.6 39.9 57 72 A R G < S+ 0 0 188 -3,-1.5 2,-0.6 2,-0.0 -1,-0.3 0.418 89.9 87.2 -87.9 1.3 15.5 -30.6 42.6 58 73 A S < - 0 0 8 -3,-1.3 3,-0.5 -4,-0.2 -36,-0.1 -0.885 58.8-164.2-107.3 123.5 12.4 -32.7 42.3 59 74 A S S S+ 0 0 78 -36,-2.8 -1,-0.1 -2,-0.6 -37,-0.0 0.693 91.6 48.5 -79.2 -17.5 12.3 -35.8 44.4 60 75 A T S S+ 0 0 24 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.603 83.6 112.5 -98.0 -11.3 9.4 -37.3 42.5 61 76 A Y - 0 0 29 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.360 44.7-171.7 -57.7 132.0 10.9 -36.7 38.9 62 77 A R E -H 83 0A 74 21,-2.1 21,-2.7 -2,-0.0 2,-0.3 -0.997 16.1-135.0-125.3 140.6 11.8 -39.9 37.0 63 78 A S E -H 82 0A 65 -2,-0.4 19,-0.3 19,-0.3 17,-0.0 -0.674 2.0-149.6 -83.1 139.4 13.7 -39.9 33.7 64 79 A K E - 0 0 24 17,-3.0 18,-0.2 -2,-0.3 -1,-0.1 0.709 42.5-115.8 -79.0 -21.0 12.6 -42.2 30.9 65 80 A G E S+ 0 0 67 16,-0.5 2,-0.3 1,-0.3 17,-0.1 0.702 83.8 69.2 93.2 23.3 16.2 -42.6 29.6 66 81 A F E -H 81 0A 70 15,-0.5 15,-2.6 2,-0.0 -1,-0.3 -0.983 64.0-140.1-159.3 160.0 15.8 -40.9 26.2 67 82 A D E -H 80 0A 74 -2,-0.3 2,-0.3 13,-0.3 13,-0.3 -0.560 9.2-137.7-117.3-176.0 15.2 -37.6 24.7 68 83 A V E -H 79 0A 8 11,-2.6 11,-3.5 -2,-0.2 2,-0.4 -0.992 3.3-158.6-143.0 145.9 13.2 -35.9 21.9 69 84 A T E -H 78 0A 56 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.971 8.9-167.8-117.9 141.3 13.7 -33.3 19.3 70 85 A V E -H 77 0A 30 7,-2.4 7,-2.0 -2,-0.4 2,-0.4 -0.977 7.7-159.2-125.6 133.2 10.8 -31.6 17.7 71 86 A K E +H 76 0A 144 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.955 12.7 174.4-112.8 140.2 11.3 -29.4 14.5 72 87 A Y E > -H 75 0A 64 3,-1.3 3,-0.8 -2,-0.4 -2,-0.0 -0.659 52.0 -81.3-127.1-173.2 9.1 -26.7 13.2 73 88 A T T 3 S+ 0 0 140 1,-0.2 3,-0.0 -2,-0.2 -2,-0.0 0.902 123.7 24.7 -57.0 -45.9 9.8 -24.4 10.2 74 89 A Q T 3 S- 0 0 121 34,-0.1 2,-0.2 33,-0.0 -1,-0.2 0.239 128.4 -18.9-105.8 10.0 12.1 -21.9 11.9 75 90 A G E < -H 72 0A 14 -3,-0.8 -3,-1.3 2,-0.0 2,-0.3 -0.854 53.8-136.8-179.9-154.6 13.6 -23.8 14.9 76 91 A S E -HI 71 107A 11 31,-2.1 31,-2.8 -2,-0.2 2,-0.3 -0.955 5.9-139.1 176.2 169.5 13.4 -26.7 17.2 77 92 A W E -HI 70 106A 12 -7,-2.0 -7,-2.4 -2,-0.3 2,-0.4 -0.965 8.3-157.6-148.4 149.4 13.8 -28.0 20.8 78 93 A T E +HI 69 105A 19 27,-3.3 26,-1.6 -2,-0.3 27,-1.2 -0.983 20.0 175.8-127.1 135.1 15.4 -31.1 22.2 79 94 A G E -HI 68 103A 0 -11,-3.5 -11,-2.6 -2,-0.4 24,-0.3 -0.996 34.3-114.9-143.0 150.6 14.4 -32.4 25.6 80 95 A F E -HI 67 102A 90 22,-2.0 22,-2.9 -2,-0.3 2,-0.5 -0.553 39.4-130.9 -68.4 141.6 15.0 -35.2 28.1 81 96 A V E +HI 66 101A 0 -15,-2.6 -17,-3.0 20,-0.2 -16,-0.5 -0.885 43.0 139.1-106.3 127.7 11.8 -37.1 28.6 82 97 A G E -HI 63 100A 0 18,-3.2 18,-2.2 -2,-0.5 2,-0.3 -0.653 41.3-110.5-141.0-162.6 10.6 -37.9 32.1 83 98 A E E +HI 62 99A 2 -21,-2.7 -21,-2.1 16,-0.3 2,-0.3 -0.994 34.2 153.5-141.6 134.0 7.6 -38.1 34.4 84 99 A D E - I 0 98A 1 14,-1.9 14,-2.2 -2,-0.3 2,-0.3 -0.977 45.1 -89.7-157.4 168.4 6.5 -36.0 37.4 85 100 A L E - I 0 97A 28 -2,-0.3 -63,-3.1 12,-0.2 2,-0.3 -0.614 43.4-174.5 -78.7 139.0 3.6 -34.9 39.5 86 101 A V E -DI 21 96A 2 10,-1.9 10,-2.1 -2,-0.3 2,-0.3 -0.931 9.3-170.0-127.9 152.5 2.0 -31.7 38.3 87 102 A T E -D 20 0A 34 -67,-1.9 -67,-2.6 -2,-0.3 8,-0.1 -0.962 18.6-143.6-135.6 152.2 -0.9 -29.5 39.8 88 103 A I > - 0 0 2 6,-0.4 4,-1.4 -2,-0.3 -69,-0.2 -0.982 16.1-155.6-111.8 109.0 -2.7 -26.6 38.2 89 104 A P T >4 S+ 0 0 58 0, 0.0 2,-1.4 0, 0.0 3,-0.6 0.956 86.2 52.4 -61.9 -49.8 -3.3 -24.2 41.2 90 105 A K T 34 S+ 0 0 136 1,-0.2 -88,-0.1 -72,-0.2 -72,-0.1 -0.676 123.0 22.1 -84.6 90.8 -6.3 -22.5 39.7 91 106 A G T 34 S+ 0 0 24 -2,-1.4 2,-0.3 -3,-0.1 -1,-0.2 0.160 111.2 59.3 146.7 -23.6 -8.4 -25.5 38.9 92 107 A F << - 0 0 31 -4,-1.4 -4,-0.1 -3,-0.6 -1,-0.0 -0.982 42.2-162.9-151.7 131.0 -7.3 -28.6 41.0 93 108 A N S S+ 0 0 169 -2,-0.3 -1,-0.1 -6,-0.1 2,-0.1 0.954 81.7 40.6 -64.5 -55.9 -6.9 -30.0 44.6 94 109 A T S S- 0 0 89 1,-0.1 -6,-0.4 51,-0.0 2,-0.3 -0.206 79.0-115.3 -97.9 179.8 -4.6 -32.9 43.9 95 110 A S - 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