==== 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 11-MAR-13 4BEL . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 940 12 8 2 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39241.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 635 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 311 33.1 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 . 9 1.0 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 0.2 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 . 99 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 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 . 6 11 9 5 10 13 0 2 0 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 . 2 2 2 2 2 2 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 0 115 0, 0.0 3,-0.7 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 75.9 -20.8 -1.1 51.2 2 15 A F G >4 + 0 0 66 1,-0.2 3,-0.8 2,-0.2 4,-0.2 0.807 360.0 58.5 -62.8 -33.2 -17.5 0.9 51.4 3 16 A L G >4 S+ 0 0 124 1,-0.2 3,-1.2 2,-0.2 -1,-0.2 0.855 101.2 56.1 -64.5 -34.4 -17.7 1.2 55.2 4 17 A A G <4 S+ 0 0 36 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.652 98.7 65.5 -71.0 -14.9 -17.7 -2.6 55.5 5 18 A M G X< S+ 0 0 1 -3,-0.8 3,-1.1 -4,-0.5 161,-0.7 0.513 73.6 109.4 -86.0 -6.2 -14.5 -2.5 53.5 6 19 A V T < S+ 0 0 31 -3,-1.2 159,-0.1 1,-0.2 -3,-0.0 -0.524 87.6 11.7 -72.7 136.5 -12.4 -0.8 56.2 7 20 A D T 3 S+ 0 0 114 -2,-0.2 -1,-0.2 149,-0.1 158,-0.2 0.778 85.2 132.2 69.0 30.0 -9.8 -3.1 57.8 8 21 A N < + 0 0 14 -3,-1.1 12,-0.5 155,-0.1 2,-0.4 0.437 51.6 79.3 -94.7 3.2 -10.3 -5.8 55.1 9 22 A L E -AB 19 164A 4 155,-2.5 155,-1.7 10,-0.1 2,-0.3 -0.875 57.1-171.8-108.2 142.6 -6.6 -6.3 54.6 10 23 A Q E +A 18 0A 106 8,-1.9 8,-2.5 -2,-0.4 2,-0.1 -0.820 44.4 43.3-117.6 165.6 -4.2 -8.2 56.8 11 24 A G E -A 17 0A 8 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.457 68.1 -99.8 101.8-168.9 -0.4 -8.4 56.6 12 25 A D E > -A 16 0A 58 4,-1.0 4,-0.7 -2,-0.1 148,-0.1 -0.867 41.2 -80.6-150.8 177.2 2.5 -5.9 56.0 13 26 A S T 4 S+ 0 0 16 -2,-0.2 299,-0.2 1,-0.2 4,-0.1 0.753 122.9 47.0 -61.6 -30.4 4.9 -4.6 53.3 14 27 A G T 4 S+ 0 0 45 1,-0.2 -1,-0.2 2,-0.1 210,-0.1 0.907 124.5 29.7 -78.3 -47.0 7.4 -7.6 53.5 15 28 A R T 4 S- 0 0 80 1,-0.2 102,-0.5 -3,-0.1 103,-0.2 0.203 117.0-120.6 -96.4 13.0 4.8 -10.4 53.4 16 29 A G E < -A 12 0A 13 -4,-0.7 -4,-1.0 -5,-0.1 2,-0.4 0.244 24.1 -81.4 68.7 164.9 2.3 -8.3 51.4 17 30 A Y E -A 11 0A 3 17,-0.3 17,-2.5 204,-0.3 2,-0.3 -0.891 50.7-167.5-102.9 135.7 -1.2 -7.1 52.1 18 31 A Y E -AC 10 33A 9 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.4 -0.942 15.8-148.4-136.8 150.8 -4.0 -9.6 51.5 19 32 A L E -AC 9 32A 3 13,-3.0 13,-3.4 -2,-0.3 2,-0.4 -0.872 24.3-119.6-115.4 141.3 -7.7 -9.9 51.2 20 33 A E E + C 0 31A 71 -12,-0.5 2,-0.3 -2,-0.4 72,-0.3 -0.668 37.4 179.4 -79.3 131.3 -10.0 -12.8 52.1 21 34 A M E - C 0 30A 0 9,-2.5 9,-2.8 -2,-0.4 2,-0.5 -0.979 22.6-142.0-135.3 149.0 -12.0 -14.0 49.1 22 35 A L E -DC 89 29A 39 67,-2.7 67,-2.6 -2,-0.3 2,-0.4 -0.953 23.8-169.5-114.5 129.8 -14.5 -16.8 48.7 23 36 A I E > -DC 88 28A 0 5,-2.4 5,-2.4 -2,-0.5 65,-0.2 -0.959 36.6 -11.0-130.8 133.2 -14.4 -18.8 45.4 24 37 A G T 5S- 0 0 6 63,-3.3 36,-0.1 -2,-0.4 62,-0.1 -0.161 92.0 -32.2 82.1-174.8 -16.6 -21.4 43.7 25 38 A T T 5S+ 0 0 51 1,-0.2 36,-2.4 2,-0.1 37,-0.3 -0.985 136.9 19.7-133.0 118.3 -19.6 -23.4 44.9 26 39 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.726 118.8-109.1 -58.4 157.3 -19.6 -24.1 47.8 27 40 A P T 5 - 0 0 77 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.302 25.0-150.8 -69.4 143.6 -17.1 -21.4 48.4 28 41 A Q E < -C 23 0A 36 -5,-2.4 -5,-2.4 -3,-0.0 2,-0.4 -0.954 20.9-128.2-106.6 132.1 -13.5 -22.1 49.2 29 42 A K E +C 22 0A 121 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.688 33.2 172.7 -86.2 127.4 -11.8 -19.5 51.3 30 43 A L E -C 21 0A 2 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.5 -0.911 31.4-130.1-131.0 159.9 -8.5 -18.1 50.1 31 44 A Q E -C 20 0A 31 -2,-0.3 88,-2.9 -11,-0.2 89,-0.8 -0.956 31.1-161.5-111.4 119.2 -6.2 -15.3 51.2 32 45 A I E -Ce 19 120A 0 -13,-3.4 -13,-3.0 -2,-0.5 89,-0.3 -0.910 14.3-130.6-121.8 121.3 -5.3 -13.1 48.2 33 46 A L E -Ce 18 121A 14 87,-2.4 89,-3.4 -2,-0.5 2,-0.7 -0.373 22.9-129.4 -64.1 133.9 -2.3 -10.6 47.8 34 47 A V E + e 0 122A 1 -17,-2.5 2,-0.5 87,-0.2 -17,-0.3 -0.827 32.1 175.9 -92.9 111.9 -3.3 -7.2 46.4 35 48 A D E > + e 0 123A 13 87,-2.7 89,-2.1 -2,-0.7 3,-1.2 -0.879 21.5 178.2-123.1 98.6 -1.0 -6.3 43.5 36 49 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 90,-0.1 0.450 80.3 73.2 -76.6 2.5 -1.7 -3.0 41.6 37 50 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.233 100.1 33.7 -99.5 13.5 1.4 -4.0 39.5 38 51 A S < - 0 0 16 -3,-1.2 87,-2.8 84,-0.1 92,-0.1 -0.949 63.6-138.9-158.8 174.5 -0.2 -6.8 37.5 39 52 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.184 63.2 95.4-135.1 18.5 -3.6 -7.8 36.0 40 53 A N - 0 0 11 98,-0.1 83,-0.9 90,-0.1 2,-0.6 -0.906 58.4-141.9-114.3 138.7 -4.3 -11.5 36.5 41 54 A F E +F 122 0A 10 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.906 37.2 165.0 -94.1 118.3 -6.3 -13.2 39.3 42 55 A A E -Fg 121 103A 0 79,-2.2 79,-3.2 -2,-0.6 2,-0.3 -0.997 15.7-176.5-139.2 142.6 -4.4 -16.4 40.2 43 56 A V E -Fg 120 104A 0 60,-2.8 62,-2.9 -2,-0.3 77,-0.3 -0.922 40.7 -87.2-132.3 154.3 -4.6 -18.8 43.1 44 57 A A E - g 0 105A 1 75,-2.9 11,-2.9 -2,-0.3 62,-0.1 -0.444 36.1-175.8 -53.9 133.8 -2.7 -22.0 44.1 45 58 A G + 0 0 21 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.286 65.0 35.1-117.7 6.1 -4.3 -25.0 42.5 46 59 A T S S- 0 0 52 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.967 96.6 -80.1-147.7 160.7 -2.1 -27.7 44.1 47 60 A P + 0 0 91 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.251 56.1 163.7 -54.3 157.8 -0.4 -28.3 47.4 48 61 A H > - 0 0 76 3,-0.4 3,-1.1 -4,-0.1 2,-0.1 -0.950 42.3 -88.0-168.1 155.5 2.9 -26.5 47.8 49 62 A S T 3 S+ 0 0 76 -2,-0.3 3,-0.1 1,-0.2 63,-0.0 -0.410 111.0 28.6 -65.6 152.6 5.3 -25.5 50.6 50 63 A Y T 3 S+ 0 0 127 1,-0.1 2,-0.4 -2,-0.1 -1,-0.2 0.446 107.1 87.9 73.5 0.3 4.6 -22.2 52.3 51 64 A I < - 0 0 20 -3,-1.1 -3,-0.4 1,-0.1 -1,-0.1 -0.982 56.6-163.0-125.3 145.2 0.8 -22.5 51.6 52 65 A D S S+ 0 0 165 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.777 74.3 9.3 -89.5 -36.3 -1.8 -24.2 53.8 53 66 A T - 0 0 71 -7,-0.0 2,-0.3 -6,-0.0 -1,-0.2 -0.902 58.9-164.4-143.7 169.9 -4.6 -24.6 51.2 54 67 A Y - 0 0 83 -2,-0.3 2,-0.6 -9,-0.1 -9,-0.2 -0.921 37.4 -88.0-150.6 167.0 -5.4 -24.2 47.5 55 68 A F - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.762 34.5-158.6 -88.1 117.3 -8.4 -23.9 45.2 56 69 A D > - 0 0 44 -2,-0.6 3,-1.5 1,-0.1 4,-0.1 -0.891 1.8-164.6 -99.8 107.1 -9.5 -27.4 44.1 57 70 A T G > S+ 0 0 39 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.741 83.1 67.6 -65.6 -26.5 -11.5 -26.9 41.0 58 71 A E G 3 S+ 0 0 182 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.654 97.6 55.9 -68.7 -13.4 -13.1 -30.4 41.2 59 72 A R G < S+ 0 0 179 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.320 90.6 83.1-102.4 4.6 -14.9 -29.3 44.3 60 73 A S X - 0 0 10 -3,-1.5 3,-0.7 1,-0.1 -36,-0.1 -0.940 57.3-165.1-112.1 119.3 -16.6 -26.3 42.7 61 74 A S T 3 S+ 0 0 84 -36,-2.4 -1,-0.1 -2,-0.6 -37,-0.0 0.702 91.7 50.6 -71.9 -15.6 -19.8 -27.0 40.7 62 75 A T T 3 S+ 0 0 23 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.523 82.1 114.1 -99.9 -7.8 -19.7 -23.6 39.1 63 76 A Y < - 0 0 29 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.416 43.1-174.7 -63.5 135.8 -16.1 -23.8 37.9 64 77 A R E -H 85 0A 69 21,-2.4 21,-2.2 -2,-0.1 2,-0.2 -0.987 17.6-136.1-130.9 128.5 -15.6 -23.8 34.1 65 78 A S E -H 84 0A 69 -2,-0.4 19,-0.3 19,-0.3 17,-0.0 -0.546 3.1-149.1 -77.5 145.0 -12.2 -24.3 32.4 66 79 A K E - 0 0 21 17,-3.0 18,-0.2 2,-0.3 -1,-0.1 0.462 42.6-118.7 -89.4 -5.7 -11.3 -22.1 29.5 67 80 A G E S+ 0 0 66 16,-0.5 2,-0.3 1,-0.3 17,-0.1 0.660 80.8 78.9 79.6 15.8 -9.3 -25.1 28.1 68 81 A F E -H 83 0A 65 15,-0.6 15,-3.1 2,-0.0 -2,-0.3 -0.913 62.3-137.7-141.8 173.1 -5.9 -23.3 28.1 69 82 A D E -H 82 0A 84 -2,-0.3 2,-0.3 13,-0.3 13,-0.2 -0.836 9.2-151.6-127.6 171.9 -3.1 -22.3 30.4 70 83 A V E -H 81 0A 7 11,-2.0 11,-2.1 -2,-0.3 2,-0.4 -0.995 5.0-150.3-144.5 137.4 -0.9 -19.2 30.9 71 84 A T E -H 80 0A 66 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.953 12.5-165.2-106.3 135.2 2.7 -18.6 32.2 72 85 A V E -H 79 0A 14 7,-2.8 7,-1.6 -2,-0.4 2,-0.4 -0.983 4.4-166.8-120.7 116.5 3.4 -15.2 33.9 73 86 A K E -H 78 0A 128 -2,-0.5 2,-0.2 5,-0.2 5,-0.2 -0.884 7.0-179.5-100.6 131.4 7.0 -14.3 34.4 74 87 A Y - 0 0 73 3,-2.4 3,-0.3 -2,-0.4 -2,-0.0 -0.689 48.5 -98.2-108.4 175.0 8.1 -11.4 36.7 75 88 A T S S+ 0 0 130 1,-0.3 2,-0.7 -2,-0.2 -1,-0.1 0.970 122.1 31.8 -58.5 -51.0 11.8 -10.4 37.2 76 89 A Q S S- 0 0 158 -3,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.909 126.7 -3.7-107.1 106.4 11.8 -12.5 40.4 77 90 A G - 0 0 7 -2,-0.7 -3,-2.4 -3,-0.3 2,-0.3 -0.259 56.3-158.2 106.9 168.5 9.4 -15.5 40.1 78 91 A S E -HI 73 109A 22 31,-1.3 31,-2.4 -5,-0.2 2,-0.3 -0.949 1.1-161.1-175.6 160.5 6.9 -17.0 37.8 79 92 A W E -HI 72 108A 0 -7,-1.6 -7,-2.8 -2,-0.3 2,-0.4 -0.985 10.3-151.0-152.0 152.5 3.9 -19.4 37.6 80 93 A T E +HI 71 107A 17 27,-2.8 26,-2.0 -2,-0.3 27,-1.5 -0.982 28.2 170.2-120.4 135.3 1.9 -21.5 35.1 81 94 A G E -HI 70 105A 0 -11,-2.1 -11,-2.0 -2,-0.4 24,-0.3 -0.971 37.6-106.5-143.3 154.4 -1.8 -22.0 35.8 82 95 A F E -HI 69 104A 98 22,-2.3 22,-2.9 -2,-0.3 2,-0.5 -0.622 38.9-129.8 -73.0 141.4 -4.9 -23.4 34.1 83 96 A V E +HI 68 103A 0 -15,-3.1 -17,-3.0 -2,-0.3 -15,-0.6 -0.876 42.7 145.4 -99.9 130.6 -7.3 -20.7 33.1 84 97 A G E -HI 65 102A 0 18,-2.9 18,-2.9 -2,-0.5 2,-0.3 -0.734 39.9-117.5-142.8-171.3 -10.9 -21.0 34.1 85 98 A E E +HI 64 101A 2 -21,-2.2 -21,-2.4 16,-0.3 2,-0.3 -0.989 35.5 156.1-139.7 134.2 -14.0 -19.0 35.3 86 99 A D E - I 0 100A 0 14,-2.4 14,-2.8 -2,-0.3 2,-0.4 -0.976 42.8 -90.8-153.6 169.1 -15.8 -19.1 38.6 87 100 A L E - I 0 99A 24 -2,-0.3 -63,-3.3 12,-0.2 2,-0.3 -0.697 40.9-171.1 -83.9 133.3 -18.1 -17.2 41.0 88 101 A V E -DI 23 98A 2 10,-2.7 10,-2.1 -2,-0.4 2,-0.4 -0.914 9.4-164.0-124.6 145.6 -16.4 -15.1 43.7 89 102 A T E -D 22 0A 40 -67,-2.6 -67,-2.7 -2,-0.3 8,-0.1 -0.993 12.8-153.5-125.2 142.4 -17.6 -13.3 46.8 90 103 A I > - 0 0 2 6,-0.4 4,-1.7 -2,-0.4 6,-0.1 -0.938 14.5-160.5-107.5 103.6 -15.9 -10.7 48.8 91 104 A P T 4 S+ 0 0 60 0, 0.0 2,-1.4 0, 0.0 -1,-0.2 0.881 78.9 61.6 -56.4 -44.9 -17.6 -11.1 52.2 92 105 A K T 4 S+ 0 0 123 -72,-0.3 3,-0.1 1,-0.2 -84,-0.1 -0.671 121.1 6.8 -88.5 87.9 -16.6 -7.7 53.5 93 106 A G T 4 S+ 0 0 6 -2,-1.4 2,-0.4 1,-0.2 -1,-0.2 0.050 111.2 72.8 139.1 -26.4 -18.2 -5.2 51.1 94 107 A F < - 0 0 23 -4,-1.7 -1,-0.2 -90,-0.1 53,-0.0 -0.935 49.8-159.4-127.0 143.3 -20.5 -7.1 48.7 95 108 A N S S+ 0 0 165 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.1 0.381 76.7 43.1 -95.6 1.9 -23.8 -8.7 49.0 96 109 A T S S- 0 0 77 -6,-0.1 -6,-0.4 -8,-0.0 2,-0.2 -0.954 77.4-105.2-150.5 162.4 -23.5 -10.9 45.9 97 110 A S - 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