==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/IMMUNE SYSTEM 24-JAN-13 3ZKQ . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 489 4 4 1 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 155 31.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 1 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 . 52 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 2 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 5 4 4 5 6 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 1 1 1 0 0 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 13 A A 0 0 71 0, 0.0 2,-0.5 0, 0.0 94,-0.2 0.000 360.0 360.0 360.0 152.5 26.1 0.1 7.7 2 14 A N - 0 0 92 92,-1.7 4,-0.3 1,-0.1 3,-0.3 -0.951 360.0-172.1-120.1 104.7 27.2 -3.4 9.1 3 15 A F S > S+ 0 0 58 -2,-0.5 3,-1.2 1,-0.2 4,-0.5 0.828 83.0 58.7 -71.0 -35.2 29.3 -5.2 6.4 4 16 A L G > S+ 0 0 107 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.855 101.1 57.4 -61.8 -35.0 29.4 -8.5 8.2 5 17 A A G 3 S+ 0 0 41 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.629 100.0 60.3 -67.9 -16.5 25.6 -8.6 8.1 6 18 A M G X S+ 0 0 1 -3,-1.2 3,-1.8 -4,-0.3 161,-0.6 0.596 74.2 115.0 -90.1 -13.3 25.8 -8.3 4.3 7 19 A V T < S+ 0 0 36 -3,-1.1 159,-0.1 -4,-0.5 -3,-0.0 -0.363 88.4 9.6 -56.7 132.2 27.8 -11.5 3.8 8 20 A D T 3 S+ 0 0 118 1,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.687 85.4 134.5 65.7 24.5 25.6 -14.0 1.9 9 21 A N < + 0 0 10 -3,-1.8 12,-0.6 155,-0.1 2,-0.4 0.484 53.3 76.0 -81.6 0.1 22.9 -11.5 1.1 10 22 A L E -AB 20 165A 3 155,-2.4 155,-1.8 10,-0.1 2,-0.3 -0.880 59.3-166.8-109.0 146.9 22.7 -12.5 -2.6 11 23 A Q E +A 19 0A 91 8,-2.3 8,-2.7 -2,-0.4 2,-0.2 -0.824 43.6 58.6-114.6 165.6 21.0 -15.6 -4.0 12 24 A G E -A 18 0A 26 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.724 62.4-105.0 120.7-171.7 21.4 -17.0 -7.5 13 25 A D E >> -A 17 0A 77 4,-1.0 4,-2.0 -2,-0.2 3,-0.7 -0.899 39.0 -83.2-150.8 177.8 24.1 -18.3 -9.9 14 26 A S G >4 S+ 0 0 18 -2,-0.3 3,-0.6 1,-0.2 313,-0.2 0.926 120.7 44.1 -51.9 -61.6 26.1 -17.3 -13.0 15 27 A G G 34 S+ 0 0 47 1,-0.2 -1,-0.2 2,-0.1 210,-0.1 0.646 125.1 34.9 -63.4 -18.2 23.7 -18.2 -15.8 16 28 A R G <4 S- 0 0 120 -3,-0.7 102,-0.4 1,-0.1 -1,-0.2 0.517 109.7-119.5-116.4 -10.7 20.8 -16.6 -14.0 17 29 A G E << -A 13 0A 9 -4,-2.0 -4,-1.0 -3,-0.6 2,-0.4 -0.026 25.4 -83.7 87.7 163.7 22.4 -13.6 -12.2 18 30 A Y E -A 12 0A 2 17,-0.3 17,-2.8 204,-0.3 2,-0.3 -0.909 44.7-166.2-112.4 132.8 22.7 -12.7 -8.5 19 31 A Y E -AC 11 34A 28 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.4 -0.898 14.0-146.3-128.6 154.2 19.9 -10.9 -6.7 20 32 A L E -AC 10 33A 2 13,-2.7 13,-3.2 -2,-0.3 2,-0.4 -0.890 24.7-121.5-114.2 139.1 19.3 -9.1 -3.4 21 33 A E E - C 0 32A 53 -12,-0.6 2,-0.4 -2,-0.4 11,-0.2 -0.702 35.9-177.7 -82.1 128.5 16.1 -9.1 -1.5 22 34 A M E - C 0 31A 0 9,-2.2 9,-2.9 -2,-0.4 2,-0.5 -0.989 21.7-142.2-128.7 142.1 14.7 -5.5 -1.1 23 35 A L E -DC 90 30A 40 67,-2.7 67,-2.8 -2,-0.4 2,-0.4 -0.914 24.2-169.7-106.3 123.2 11.6 -4.3 0.7 24 36 A I E > -DC 89 29A 0 5,-2.7 5,-1.9 -2,-0.5 65,-0.2 -0.942 38.0 -8.8-120.3 130.5 9.8 -1.5 -1.1 25 37 A G T 5S- 0 0 7 63,-3.2 36,-0.1 -2,-0.4 62,-0.1 -0.179 91.1 -33.3 90.4-176.1 7.0 0.8 0.1 26 38 A T T 5S+ 0 0 52 1,-0.2 36,-2.6 2,-0.1 37,-0.2 -0.985 135.0 20.6-134.0 114.1 4.6 1.0 3.1 27 39 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.731 119.1-106.4 -69.0 159.2 3.8 -1.7 4.2 28 40 A P T 5 - 0 0 80 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.242 27.0-156.9 -65.5 142.6 6.9 -3.3 2.6 29 41 A Q E < -C 24 0A 13 -5,-1.9 -5,-2.7 -3,-0.0 2,-0.5 -0.986 20.0-132.7-112.5 129.0 6.6 -5.5 -0.5 30 42 A K E +C 23 0A 116 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.710 29.2 176.6 -91.4 126.3 9.6 -7.9 -0.9 31 43 A L E -C 22 0A 0 -9,-2.9 -9,-2.2 -2,-0.5 2,-0.6 -0.836 30.4-126.3-123.8 161.3 11.1 -8.1 -4.3 32 44 A Q E -C 21 0A 29 -2,-0.3 88,-2.6 -11,-0.2 89,-1.0 -0.948 32.7-161.5-111.7 115.5 14.2 -10.0 -5.7 33 45 A I E -Ce 20 121A 0 -13,-3.2 -13,-2.7 -2,-0.6 89,-0.3 -0.873 15.8-129.2-117.0 120.8 16.5 -7.6 -7.4 34 46 A L E -Ce 19 122A 11 87,-3.0 89,-3.1 -2,-0.5 2,-0.7 -0.361 23.2-131.1 -60.3 128.5 19.3 -8.3 -9.9 35 47 A V E - e 0 123A 1 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.784 33.9-179.7 -86.5 116.6 22.6 -6.7 -8.9 36 48 A D E > + e 0 124A 17 87,-2.5 89,-2.3 -2,-0.7 3,-1.1 -0.882 25.1 178.1-128.2 99.5 23.7 -5.0 -12.2 37 49 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 90,-0.1 0.431 80.0 70.4 -77.9 4.6 26.9 -3.0 -12.3 38 50 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.238 100.5 36.7-103.7 10.2 26.2 -2.3 -16.0 39 51 A S < - 0 0 14 -3,-1.1 87,-2.9 84,-0.1 92,-0.1 -0.936 63.4-139.9-151.3 178.1 23.3 0.1 -15.6 40 52 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.140 63.1 94.7-137.2 20.3 22.1 2.9 -13.4 41 53 A N - 0 0 12 98,-0.1 83,-1.9 90,-0.1 2,-0.7 -0.910 60.5-139.2-114.5 142.0 18.3 2.6 -12.8 42 54 A F E +F 123 0A 8 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.905 41.0 165.5 -91.9 114.2 16.4 0.9 -10.0 43 55 A A E -Fg 122 104A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.999 13.9-179.7-141.5 133.5 13.5 -0.7 -11.9 44 56 A V E -Fg 121 105A 0 60,-2.7 62,-2.9 -2,-0.4 77,-0.3 -0.924 40.8 -85.8-133.8 152.6 11.0 -3.4 -10.8 45 57 A A E - g 0 106A 1 75,-3.1 11,-2.9 -2,-0.3 62,-0.1 -0.379 34.7-173.1 -55.7 133.9 8.1 -5.2 -12.4 46 58 A G + 0 0 22 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.321 67.2 27.6-110.5 1.1 4.9 -3.1 -12.1 47 59 A T S S- 0 0 50 59,-0.3 9,-0.1 7,-0.1 59,-0.1 -0.955 97.6 -76.1-150.1 165.5 2.5 -5.8 -13.4 48 60 A P + 0 0 91 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.319 56.3 171.0 -60.1 155.5 2.2 -9.5 -13.7 49 61 A H > - 0 0 65 3,-0.4 3,-1.5 -4,-0.1 -4,-0.0 -0.975 39.6 -86.7-160.4 150.8 4.4 -11.0 -16.4 50 62 A S T 3 S+ 0 0 70 -2,-0.3 3,-0.1 1,-0.2 63,-0.0 -0.293 112.5 24.8 -52.5 147.5 5.5 -14.4 -17.7 51 63 A Y T 3 S+ 0 0 131 1,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.396 107.1 91.0 74.6 -1.6 8.6 -15.7 -15.8 52 64 A I < - 0 0 22 -3,-1.5 -3,-0.4 1,-0.1 -1,-0.1 -0.961 53.7-164.3-123.5 148.5 8.0 -13.7 -12.7 53 65 A D S S+ 0 0 164 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.708 74.7 21.7 -87.4 -29.9 6.0 -14.5 -9.5 54 66 A T - 0 0 46 -22,-0.1 2,-0.3 -7,-0.1 -9,-0.2 -0.928 55.2-172.8-150.7 154.0 5.7 -11.1 -8.1 55 67 A Y - 0 0 75 -2,-0.3 2,-0.6 -9,-0.1 -9,-0.2 -0.937 36.8 -95.7-148.5 165.4 5.6 -7.4 -8.9 56 68 A F - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.797 30.4-155.2 -92.2 122.7 5.5 -4.1 -7.0 57 69 A D > - 0 0 39 -2,-0.6 3,-1.7 1,-0.1 4,-0.2 -0.884 4.4-165.9 -99.7 102.4 2.0 -2.7 -6.7 58 70 A T G > S+ 0 0 37 -2,-0.8 3,-1.6 1,-0.3 6,-0.2 0.791 85.0 65.5 -55.0 -31.8 2.3 1.1 -6.3 59 71 A E G 3 S+ 0 0 179 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.709 98.0 54.6 -69.4 -19.3 -1.4 1.3 -5.2 60 72 A R G < S+ 0 0 144 -3,-1.7 2,-0.6 1,-0.0 -1,-0.3 0.396 91.9 83.4 -94.8 0.0 -0.6 -0.7 -2.1 61 73 A S X - 0 0 8 -3,-1.6 3,-0.5 -4,-0.2 -36,-0.1 -0.916 58.6-163.9-105.7 122.7 2.2 1.6 -0.8 62 74 A S T 3 S+ 0 0 82 -36,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.643 90.8 49.2 -75.7 -15.6 1.0 4.6 1.1 63 75 A T T 3 S+ 0 0 22 -37,-0.2 -1,-0.2 25,-0.1 23,-0.1 0.544 82.2 113.8-100.1 -10.5 4.4 6.3 0.7 64 76 A Y < - 0 0 29 -3,-0.5 2,-0.4 -6,-0.2 23,-0.2 -0.318 45.6-169.0 -60.3 139.7 4.8 5.8 -3.0 65 77 A R E -H 86 0A 74 21,-2.2 21,-2.0 370,-0.0 2,-0.4 -0.995 15.8-134.1-135.1 134.1 4.7 9.1 -5.0 66 78 A S E -H 85 0A 79 -2,-0.4 19,-0.3 19,-0.2 17,-0.0 -0.656 1.7-155.4 -85.3 133.5 4.5 9.3 -8.8 67 79 A K E - 0 0 27 17,-2.5 18,-0.2 -2,-0.4 -1,-0.1 0.637 40.2-122.4 -80.2 -9.9 6.8 11.8 -10.6 68 80 A G E S+ 0 0 67 16,-0.5 2,-0.3 1,-0.3 17,-0.1 0.674 79.0 84.1 76.6 19.9 4.3 12.0 -13.5 69 81 A F E - 0 0 72 15,-0.5 15,-2.4 2,-0.0 -1,-0.3 -0.955 64.2-135.6-142.8 164.7 6.6 10.9 -16.3 70 82 A D E -H 83 0A 78 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.580 9.8-142.2-110.0 175.9 7.8 7.5 -17.7 71 83 A V E -H 82 0A 5 11,-2.2 11,-2.6 -2,-0.2 2,-0.5 -0.998 4.8-160.0-142.9 139.0 11.1 6.2 -18.8 72 84 A T E -H 81 0A 87 -2,-0.4 2,-0.5 9,-0.2 9,-0.2 -0.987 6.6-168.2-120.7 127.2 12.1 3.9 -21.7 73 85 A V E -H 80 0A 16 7,-2.7 7,-2.0 -2,-0.5 2,-0.5 -0.963 3.4-166.4-115.3 127.5 15.4 2.0 -21.6 74 86 A K E -H 79 0A 181 -2,-0.5 5,-0.2 5,-0.2 2,-0.2 -0.980 6.6-179.5-119.2 122.9 16.6 0.3 -24.8 75 87 A Y E > -H 78 0A 82 3,-3.1 3,-0.7 -2,-0.5 -2,-0.0 -0.542 45.5-100.8-100.6 175.6 19.4 -2.3 -24.8 76 88 A T T 3 S+ 0 0 118 1,-0.2 -1,-0.1 -2,-0.2 3,-0.0 0.941 122.2 26.5 -61.1 -43.9 20.8 -4.1 -27.9 77 89 A Q T 3 S+ 0 0 150 34,-0.0 2,-0.2 -3,-0.0 -1,-0.2 -0.231 128.8 6.3-117.6 45.0 18.7 -7.2 -27.1 78 90 A G E < -H 75 0A 4 -3,-0.7 -3,-3.1 2,-0.0 2,-0.3 -0.887 53.6-155.7 160.6 169.6 15.7 -5.9 -25.1 79 91 A S E -HI 74 110A 26 31,-2.3 31,-2.6 -2,-0.2 2,-0.3 -0.982 3.7-171.7-162.1 160.2 13.7 -2.9 -23.7 80 92 A W E -HI 73 109A 2 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.4 -0.982 9.9-154.4-156.3 157.2 11.3 -1.8 -21.1 81 93 A T E +HI 72 108A 15 27,-2.6 26,-2.3 -2,-0.3 27,-1.4 -0.999 22.7 170.5-131.1 137.5 9.2 1.2 -20.2 82 94 A G E -HI 71 106A 0 -11,-2.6 -11,-2.2 -2,-0.4 2,-0.3 -0.944 37.4-103.3-141.2 166.0 8.1 2.1 -16.6 83 95 A F E -HI 70 105A 95 22,-2.3 22,-2.6 -2,-0.3 2,-0.5 -0.687 38.9-131.1 -83.9 142.9 6.5 4.8 -14.6 84 96 A V E + I 0 104A 0 -15,-2.4 -17,-2.5 -2,-0.3 -16,-0.5 -0.852 42.6 145.0 -99.6 130.0 9.1 6.8 -12.5 85 97 A G E -HI 66 103A 0 18,-3.0 18,-2.4 -2,-0.5 2,-0.3 -0.750 40.1-116.8-142.3-169.8 8.3 7.3 -8.8 86 98 A E E +HI 65 102A 4 -21,-2.0 -21,-2.2 16,-0.3 2,-0.3 -0.985 35.2 153.4-135.1 144.6 9.8 7.6 -5.4 87 99 A D E - 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