==== 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 IMMUNE SYSTEM/HYDROLASE 23-JAN-13 3ZKN . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 1616 8 14 12 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 68043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1067 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 596 36.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 1.1 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 0.1 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 . 158 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 145 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 0.9 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 4 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 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 . 15 15 22 6 16 26 2 1 3 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 10 0 10 4 3 1 0 0 0 0 0 1 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 0 142 0, 0.0 4,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 107.0 12.3 60.9 133.4 2 15 A F > + 0 0 68 1,-0.2 3,-0.7 2,-0.1 4,-0.3 0.759 360.0 59.9 -84.9 -28.2 14.2 57.8 132.2 3 16 A L G > S+ 0 0 112 1,-0.2 3,-0.8 2,-0.2 -1,-0.2 0.782 97.8 60.0 -72.2 -28.6 17.1 59.4 130.2 4 17 A A G 3 S+ 0 0 41 1,-0.2 -1,-0.2 89,-0.1 -2,-0.1 0.662 99.0 59.8 -71.5 -15.1 18.3 61.3 133.3 5 18 A M G X S+ 0 0 2 -3,-0.7 3,-1.8 -4,-0.2 161,-0.6 0.589 76.4 113.3 -88.7 -13.2 18.9 58.0 135.1 6 19 A V T < S+ 0 0 28 -3,-0.8 159,-0.1 -4,-0.3 -3,-0.0 -0.406 89.5 6.6 -61.9 129.4 21.4 56.7 132.4 7 20 A D T 3 S+ 0 0 99 -2,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.773 83.9 134.7 64.2 29.0 24.8 56.4 134.0 8 21 A N < + 0 0 11 -3,-1.8 12,-0.6 84,-0.1 2,-0.4 0.575 55.9 78.9 -77.2 -7.6 23.6 57.2 137.5 9 22 A L E -AB 19 164A 3 155,-2.3 155,-1.3 -4,-0.2 2,-0.3 -0.806 56.8-175.4-102.6 143.0 25.7 54.2 138.8 10 23 A Q E +A 18 0A 110 8,-2.0 8,-2.2 -2,-0.4 2,-0.2 -0.762 41.9 54.8-115.7 172.5 29.4 54.1 139.4 11 24 A G E -A 17 0A 23 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.680 68.8 -95.6 112.1-160.5 31.6 51.1 140.5 12 25 A D E > -A 16 0A 74 4,-1.0 4,-1.8 -2,-0.2 3,-0.2 -0.940 35.0 -96.3-153.9 167.5 32.3 47.7 139.1 13 26 A S T 4 S+ 0 0 15 -2,-0.3 313,-0.2 1,-0.2 4,-0.1 0.857 116.0 59.6 -52.7 -43.5 31.1 44.1 139.7 14 27 A G T 4 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 210,-0.1 0.876 123.8 15.1 -61.9 -47.3 33.9 43.3 142.1 15 28 A R T 4 S- 0 0 137 -3,-0.2 102,-0.3 1,-0.2 103,-0.3 0.393 120.1 -98.0-112.7 1.2 33.3 46.0 144.7 16 29 A G E < -A 12 0A 9 -4,-1.8 -4,-1.0 100,-0.1 2,-0.4 0.094 24.1 -91.6 102.6 150.2 29.7 46.9 143.7 17 30 A Y E -A 11 0A 6 204,-0.3 17,-2.8 17,-0.3 2,-0.3 -0.833 47.7-170.6 -94.2 134.2 27.6 49.4 141.7 18 31 A Y E -AC 10 33A 26 -8,-2.2 -8,-2.0 -2,-0.4 2,-0.4 -0.954 18.3-143.7-137.1 153.1 26.4 52.3 143.8 19 32 A L E -AC 9 32A 1 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.903 23.5-121.7-115.3 133.2 24.0 55.2 143.5 20 33 A E E - C 0 31A 63 -12,-0.6 2,-0.3 -2,-0.4 72,-0.3 -0.575 35.6-179.6 -71.5 134.5 24.5 58.7 145.1 21 34 A M E - C 0 30A 0 9,-2.4 9,-3.0 -2,-0.3 2,-0.5 -0.992 25.0-142.3-137.6 148.3 21.8 59.8 147.5 22 35 A L E -DC 89 29A 47 67,-3.0 67,-3.0 -2,-0.3 2,-0.4 -0.947 25.8-169.7-108.3 123.3 21.1 62.8 149.6 23 36 A I E > -DC 88 28A 0 5,-2.8 5,-2.2 -2,-0.5 65,-0.2 -0.942 38.3 -11.6-122.7 129.2 19.6 62.0 153.0 24 37 A G T 5S- 0 0 10 63,-3.1 36,-0.1 -2,-0.4 62,-0.1 -0.166 89.8 -37.9 85.9-177.3 18.0 64.3 155.6 25 38 A T T 5S+ 0 0 56 1,-0.2 36,-3.4 2,-0.1 37,-0.3 -0.951 132.5 28.8-136.8 110.5 17.9 68.1 156.2 26 39 A P T 5S- 0 0 80 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.533 119.9-102.4 -71.9 159.9 20.4 69.6 155.6 27 40 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.289 33.1-161.0 -64.6 126.8 21.2 67.0 152.9 28 41 A Q E < -C 23 0A 15 -5,-2.2 -5,-2.8 -2,-0.1 2,-0.5 -0.930 17.8-134.4-104.6 130.0 23.9 64.4 153.8 29 42 A K E +C 22 0A 114 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.721 29.5 170.9 -96.7 127.9 25.5 62.7 150.8 30 43 A L E -C 21 0A 0 -9,-3.0 -9,-2.4 -2,-0.5 2,-0.6 -0.864 32.8-129.0-131.0 164.0 26.0 58.9 150.7 31 44 A Q E -C 20 0A 34 -2,-0.3 88,-2.9 -11,-0.2 89,-0.9 -0.958 30.4-161.3-116.3 113.4 27.0 56.2 148.2 32 45 A I E -Ce 19 120A 0 -13,-3.0 -13,-2.7 -2,-0.6 89,-0.3 -0.848 14.5-129.6-111.9 120.6 24.5 53.4 148.3 33 46 A L E -Ce 18 121A 13 87,-3.4 89,-2.9 -2,-0.6 2,-0.7 -0.433 21.3-129.5 -63.0 133.8 25.2 49.9 146.9 34 47 A V E + e 0 122A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.810 34.6 177.0 -85.4 112.1 22.5 48.6 144.6 35 48 A D E > - e 0 123A 18 87,-2.2 89,-2.6 -2,-0.7 3,-0.9 -0.905 24.9-179.6-127.2 102.1 21.5 45.2 145.9 36 49 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 90,-0.1 0.471 81.1 70.0 -77.0 3.0 18.7 43.1 144.3 37 50 A G T 3 S+ 0 0 15 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.186 99.8 38.8-106.3 18.3 19.3 40.4 146.9 38 51 A S < - 0 0 31 -3,-0.9 87,-2.9 84,-0.1 86,-0.2 -0.939 62.9-142.8-155.8 174.7 18.0 42.2 150.0 39 52 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.156 62.5 97.1-138.9 15.9 15.1 44.5 150.9 40 53 A N - 0 0 10 98,-0.1 83,-1.5 90,-0.1 2,-0.7 -0.905 59.6-142.2-108.6 141.9 16.4 47.0 153.4 41 54 A F E +F 122 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.900 40.7 164.2 -91.3 111.1 17.6 50.6 153.0 42 55 A A E -Fg 121 103A 0 79,-1.8 79,-2.5 -2,-0.7 2,-0.3 -0.995 16.2-176.0-139.6 132.2 20.5 50.7 155.5 43 56 A V E -Fg 120 104A 0 60,-2.8 62,-3.2 -2,-0.4 77,-0.3 -0.864 40.0 -88.5-126.8 152.4 23.3 53.2 155.9 44 57 A A E - g 0 105A 1 75,-2.7 11,-3.2 -2,-0.3 62,-0.2 -0.415 36.6-174.6 -55.1 130.0 26.4 53.4 158.1 45 58 A G + 0 0 17 60,-3.5 12,-0.2 9,-0.2 61,-0.2 0.461 65.9 29.7-106.7 -6.1 25.3 55.3 161.2 46 59 A T S S- 0 0 55 59,-0.7 9,-0.1 7,-0.1 59,-0.1 -0.904 100.1 -71.2-144.3 165.6 28.7 55.6 162.9 47 60 A P - 0 0 97 0, 0.0 2,-0.3 0, 0.0 5,-0.1 -0.348 49.1-176.7 -60.5 141.7 32.4 55.8 161.8 48 61 A H > - 0 0 65 3,-0.4 3,-1.7 1,-0.1 -4,-0.0 -0.992 35.2-120.3-139.6 149.7 33.9 52.6 160.3 49 62 A S T 3 S+ 0 0 109 -2,-0.3 -1,-0.1 1,-0.3 64,-0.1 0.866 112.8 44.7 -54.0 -41.3 37.5 51.8 159.1 50 63 A Y T 3 S+ 0 0 113 62,-0.2 2,-0.3 64,-0.1 -1,-0.3 0.067 105.8 71.4 -98.5 23.8 36.3 50.9 155.6 51 64 A I < - 0 0 20 -3,-1.7 -3,-0.4 1,-0.1 3,-0.1 -0.984 57.4-158.6-135.5 150.7 34.0 53.9 155.1 52 65 A D S S+ 0 0 146 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.864 78.2 16.4 -89.0 -43.7 34.6 57.6 154.6 53 66 A T - 0 0 56 -6,-0.1 2,-0.3 -7,-0.0 -1,-0.3 -0.926 59.6-169.4-138.3 152.4 31.3 59.0 155.7 54 67 A Y - 0 0 77 -2,-0.3 2,-0.7 -9,-0.1 -9,-0.2 -0.841 35.8 -95.1-133.7 169.0 28.2 57.9 157.6 55 68 A F - 0 0 1 -11,-3.2 2,-0.8 -2,-0.3 3,-0.1 -0.833 31.3-157.6 -91.0 116.2 24.7 59.2 158.1 56 69 A D > - 0 0 39 -2,-0.7 3,-1.5 1,-0.2 4,-0.1 -0.842 3.9-167.1 -94.1 107.4 24.5 61.2 161.4 57 70 A T G > S+ 0 0 36 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.839 82.4 66.4 -63.4 -34.4 20.8 61.2 162.4 58 71 A E G 3 S+ 0 0 180 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.600 98.2 53.9 -67.5 -10.7 21.4 64.0 165.0 59 72 A R G < S+ 0 0 142 -3,-1.5 2,-0.5 -33,-0.0 -1,-0.3 0.316 91.0 87.0-105.3 5.7 22.2 66.5 162.3 60 73 A S X - 0 0 12 -3,-1.9 3,-0.6 1,-0.1 -36,-0.1 -0.937 57.2-163.5-109.8 123.9 19.0 66.0 160.3 61 74 A S T 3 S+ 0 0 98 -36,-3.4 -1,-0.1 -2,-0.5 -37,-0.0 0.730 92.1 50.6 -75.7 -22.4 16.0 68.0 161.3 62 75 A T T 3 S+ 0 0 51 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.514 82.1 114.0 -93.9 -5.2 13.6 65.7 159.3 63 76 A Y < - 0 0 42 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.435 44.8-168.9 -67.1 138.0 14.9 62.3 160.8 64 77 A R E -H 85 0A 128 21,-2.5 21,-1.8 -2,-0.1 2,-0.1 -0.975 17.2-134.6-132.5 122.0 12.4 60.5 162.9 65 78 A S E -H 84 0A 73 -2,-0.4 19,-0.3 19,-0.2 17,-0.0 -0.435 6.3-156.3 -65.0 138.5 13.2 57.4 165.1 66 79 A K E - 0 0 65 17,-2.7 18,-0.2 2,-0.3 -1,-0.1 0.429 39.2-117.0 -98.2 -1.7 10.7 54.6 164.7 67 80 A G E S+ 0 0 68 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.687 79.1 81.4 82.2 17.8 11.5 53.2 168.1 68 81 A F E -H 83 0A 88 15,-0.5 15,-2.5 2,-0.0 -2,-0.3 -0.976 63.6-128.9-146.1 165.3 12.9 49.8 167.2 69 82 A D E -H 82 0A 98 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.381 16.1-148.2-104.1-178.5 16.1 48.2 166.1 70 83 A V E -H 81 0A 3 11,-2.0 11,-2.3 -2,-0.1 2,-0.3 -0.987 7.1-167.3-153.2 141.5 16.9 45.8 163.2 71 84 A T E -H 80 0A 80 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -1.000 1.2-167.8-137.9 142.7 19.3 42.9 162.6 72 85 A V E -H 79 0A 27 7,-2.6 7,-1.9 -2,-0.3 2,-0.4 -0.985 4.4-171.7-130.6 131.8 20.3 41.1 159.4 73 86 A K E +H 78 0A 150 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.976 9.7 165.9-124.0 141.7 22.3 37.9 159.2 74 87 A Y E > -H 77 0A 83 3,-2.6 3,-1.6 -2,-0.4 -2,-0.0 -0.862 54.6 -68.1-142.6 179.1 23.7 36.2 156.1 75 88 A T T 3 S+ 0 0 116 -2,-0.3 -1,-0.0 1,-0.3 3,-0.0 0.809 125.2 12.6 -42.0 -64.1 26.3 33.5 155.5 76 89 A Q T 3 S+ 0 0 143 34,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.180 127.4 5.7-107.7 22.8 29.5 35.1 156.6 77 90 A G E < -H 74 0A 2 -3,-1.6 -3,-2.6 2,-0.0 2,-0.3 -0.966 50.2-152.3-176.0-170.2 28.3 38.3 158.4 78 91 A S E -HI 73 109A 18 31,-2.0 31,-2.7 -2,-0.3 2,-0.3 -0.986 6.4-146.6-170.1 164.7 25.7 40.6 159.8 79 92 A W E -HI 72 108A 8 -7,-1.9 -7,-2.6 -2,-0.3 2,-0.4 -0.986 5.6-161.8-146.6 153.7 24.6 44.1 160.7 80 93 A T E +HI 71 107A 21 27,-2.6 26,-2.2 -2,-0.3 27,-1.6 -0.998 22.0 153.2-131.4 138.8 22.5 45.7 163.4 81 94 A G E -HI 70 105A 0 -11,-2.3 -11,-2.0 -2,-0.4 2,-0.3 -0.907 41.4 -94.4-151.3 178.6 21.0 49.2 163.3 82 95 A F E -HI 69 104A 116 22,-2.0 22,-2.5 -2,-0.3 2,-0.4 -0.707 38.2-128.9 -95.8 152.9 18.3 51.5 164.5 83 96 A V E +HI 68 103A 1 -15,-2.5 -17,-2.7 -2,-0.3 -16,-0.5 -0.871 43.7 129.9-108.0 133.9 15.2 52.1 162.4 84 97 A G E -HI 65 102A 0 18,-2.5 18,-2.6 -2,-0.4 2,-0.3 -0.775 43.2-114.6-150.0-163.7 13.8 55.5 161.5 85 98 A E E +HI 64 101A 33 -21,-1.8 -21,-2.5 16,-0.3 2,-0.3 -0.984 31.1 160.7-142.2 152.7 12.6 57.4 158.5 86 99 A D E - I 0 100A 1 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.967 42.7 -82.4-159.2 170.0 13.9 60.5 156.7 87 100 A L E - I 0 99A 54 -2,-0.3 -63,-3.1 12,-0.2 2,-0.4 -0.590 41.6-167.4 -82.2 139.7 13.7 62.3 153.4 88 101 A V E -DI 23 98A 0 10,-2.2 10,-2.0 -2,-0.3 2,-0.4 -0.989 9.3-161.6-130.4 136.5 15.9 61.2 150.5 89 102 A T E -D 22 0A 35 -67,-3.0 -67,-3.0 -2,-0.4 6,-0.1 -0.974 8.5-154.4-114.2 134.2 16.8 62.8 147.2 90 103 A I E > - I 0 94A 0 4,-1.1 4,-2.5 6,-0.4 3,-0.3 -0.907 9.9-164.9-102.0 98.9 18.2 60.8 144.3 91 104 A P T 4 S+ 0 0 41 0, 0.0 2,-1.9 0, 0.0 -1,-0.2 0.930 82.2 54.5 -53.9 -52.2 20.1 63.5 142.3 92 105 A K T 4 S+ 0 0 87 -72,-0.3 -84,-0.1 1,-0.2 -72,-0.0 -0.514 130.0 4.7 -83.5 72.2 20.4 61.4 139.2 93 106 A G T 4 S+ 0 0 15 -2,-1.9 2,-0.4 -3,-0.3 -1,-0.2 -0.163 123.5 42.5 159.3 -50.2 16.7 60.7 138.7 94 107 A F E < - I 0 90A 29 -4,-2.5 -4,-1.1 1,-0.1 -2,-0.1 -0.903 41.6-179.5-137.3 101.4 14.3 62.3 141.1 95 108 A N E + 0 0 142 -2,-0.4 2,-0.1 -6,-0.1 -1,-0.1 0.797 69.2 84.1 -69.3 -30.8 14.7 66.0 142.2 96 109 A T E S- 0 0 116 -6,-0.1 -6,-0.4 1,-0.1 2,-0.2 -0.482 81.3-129.5 -70.1 144.2 11.6 65.7 144.5 97 110 A S E - 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