==== 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 08-FEB-13 3ZMG . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE . 385 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 0.3 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 . 47 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 3 0 0 0 1 0 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 . 1 0 2 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 . 1 4 4 2 2 5 1 0 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 . 0 1 0 2 0 0 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 57 A R 0 0 279 0, 0.0 177,-0.1 0, 0.0 179,-0.1 0.000 360.0 360.0 360.0 120.2 -6.5 26.8 -17.2 2 58 A G B +a 180 0A 16 177,-0.6 179,-1.7 2,-0.0 180,-0.3 0.243 360.0 70.1 90.7 -13.5 -8.1 30.1 -18.4 3 59 A S + 0 0 92 177,-0.2 177,-0.1 178,-0.1 2,-0.0 -0.932 38.6 154.5-148.3 116.0 -11.7 29.0 -19.0 4 60 A F >> + 0 0 29 -2,-0.3 3,-2.2 1,-0.1 4,-0.9 -0.500 6.3 165.7-142.1 61.2 -14.3 28.0 -16.4 5 61 A V T 34 S+ 0 0 114 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.785 73.8 62.7 -57.2 -32.0 -17.7 28.6 -17.9 6 62 A E T 34 S+ 0 0 100 1,-0.2 -1,-0.3 89,-0.0 -2,-0.0 0.687 107.2 44.6 -66.7 -21.2 -19.4 26.5 -15.2 7 63 A M T X4 S+ 0 0 4 -3,-2.2 3,-1.5 166,-0.0 167,-0.6 0.560 83.9 111.7-100.4 -12.4 -18.3 29.0 -12.5 8 64 A V T 3< S+ 0 0 52 -4,-0.9 165,-0.1 -3,-0.4 167,-0.0 -0.429 88.8 9.7 -66.3 134.4 -19.0 32.3 -14.3 9 65 A D T 3 S+ 0 0 83 149,-0.1 -1,-0.3 -2,-0.1 164,-0.2 0.725 84.6 135.4 68.6 26.6 -21.8 34.2 -12.7 10 66 A N < + 0 0 15 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.397 50.9 82.3 -84.4 0.2 -21.9 31.9 -9.6 11 67 A L E +BC 21 172B 0 161,-2.3 161,-1.1 10,-0.1 2,-0.3 -0.860 53.2 173.0-106.8 145.0 -22.1 34.8 -7.2 12 68 A R E +BC 20 171B 98 8,-2.0 8,-3.2 -2,-0.4 2,-0.3 -0.920 8.0 144.9-137.6 166.1 -25.3 36.7 -6.2 13 69 A G E -BC 19 170B 2 157,-1.3 157,-1.2 -2,-0.3 2,-0.3 -0.979 38.4-113.5-178.0 178.3 -26.1 39.4 -3.7 14 70 A K > - 0 0 72 4,-0.6 3,-2.9 -2,-0.3 4,-0.4 -0.981 53.4 -81.2-129.6 146.2 -28.1 42.5 -2.8 15 71 A S T 3 S+ 0 0 29 -2,-0.3 295,-0.1 153,-0.3 146,-0.0 -0.156 117.5 10.5 -47.9 127.6 -26.6 45.9 -2.4 16 72 A G T 3 S+ 0 0 58 1,-0.1 -1,-0.3 293,-0.0 216,-0.1 0.355 113.7 82.3 84.0 -4.8 -25.2 46.3 1.1 17 73 A Q S < S- 0 0 37 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.414 89.7-123.5-116.6 1.4 -25.6 42.6 1.9 18 74 A G - 0 0 21 -4,-0.4 -4,-0.6 17,-0.1 2,-0.5 -0.177 31.1 -63.2 90.7-177.1 -22.4 41.1 0.3 19 75 A Y E -B 13 0B 9 17,-0.3 17,-3.0 210,-0.3 2,-0.3 -0.941 48.7-170.5-119.0 126.3 -21.8 38.4 -2.3 20 76 A Y E -BD 12 35B 31 -8,-3.2 -8,-2.0 -2,-0.5 2,-0.3 -0.872 12.1-153.5-123.3 152.3 -22.7 34.8 -1.8 21 77 A V E -BD 11 34B 1 13,-2.6 13,-2.5 -2,-0.3 2,-0.3 -0.903 28.8-110.6-115.9 144.9 -22.0 31.5 -3.5 22 78 A E E + D 0 33B 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.650 44.0 171.2 -75.9 135.0 -24.2 28.3 -3.3 23 79 A M E - D 0 32B 1 9,-3.0 9,-2.7 -2,-0.3 2,-0.4 -0.889 23.9-138.5-134.7 162.1 -22.7 25.4 -1.4 24 80 A T E -ED 91 31B 18 67,-2.5 67,-2.0 -2,-0.3 2,-0.4 -0.987 13.3-169.5-123.0 142.9 -23.8 22.0 -0.1 25 81 A V E > -ED 90 30B 0 5,-2.3 5,-2.8 -2,-0.4 65,-0.2 -0.984 46.9 -0.6-127.2 138.9 -23.0 20.5 3.3 26 82 A G T 5S- 0 0 5 63,-2.1 36,-0.1 -2,-0.4 4,-0.1 0.008 87.1 -43.7 85.1 178.9 -23.6 16.9 4.3 27 83 A S T 5S+ 0 0 29 2,-0.2 36,-2.8 1,-0.1 37,-0.3 -0.984 130.4 29.7-135.4 116.9 -25.1 13.7 2.9 28 84 A P T 5S- 0 0 96 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.626 121.2-101.9 -67.0 165.3 -27.5 13.9 1.5 29 85 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.344 29.2-155.4 -69.0 131.0 -26.5 17.4 0.4 30 86 A Q E < -D 25 0B 27 -5,-2.8 -5,-2.3 -2,-0.1 2,-0.3 -0.938 17.0-137.3-100.6 124.6 -28.0 20.4 2.2 31 87 A T E +D 24 0B 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.557 30.6 165.3 -82.1 131.0 -28.0 23.6 0.0 32 88 A L E -D 23 0B 2 -9,-2.7 -9,-3.0 -2,-0.3 2,-0.4 -0.989 35.5-125.4-139.1 150.6 -27.0 26.9 1.6 33 89 A N E -D 22 0B 13 -2,-0.3 88,-2.9 -11,-0.2 89,-0.6 -0.841 32.4-163.7 -93.1 133.7 -26.0 30.3 0.4 34 90 A I E -Df 21 122B 1 -13,-2.5 -13,-2.6 -2,-0.4 89,-0.3 -0.971 18.9-122.4-133.3 123.3 -22.7 31.4 1.8 35 91 A L E -Df 20 123B 16 87,-2.8 89,-3.2 -2,-0.4 2,-0.6 -0.444 27.0-129.5 -63.2 131.0 -21.0 34.8 2.0 36 92 A V E + f 0 124B 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.774 32.8 178.4 -89.3 120.2 -17.6 34.9 0.3 37 93 A D E > + f 0 125B 16 87,-2.4 89,-2.6 -2,-0.6 3,-1.1 -0.868 25.8 177.4-132.1 103.5 -15.2 36.5 2.7 38 94 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.494 81.4 70.6 -80.3 1.2 -11.5 36.9 2.0 39 95 A G T 3 S+ 0 0 11 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.300 100.6 36.4-100.5 10.3 -11.2 38.7 5.4 40 96 A S < - 0 0 22 -3,-1.1 87,-2.8 84,-0.2 92,-0.1 -0.909 63.0-141.9-152.5 175.1 -11.7 35.7 7.7 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.310 62.5 96.7-134.2 11.2 -10.8 32.0 7.8 42 98 A N - 0 0 12 89,-0.1 83,-1.6 98,-0.1 2,-0.7 -0.829 58.2-144.1-102.3 141.7 -13.7 30.1 9.2 43 99 A F E +G 124 0B 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.919 37.4 168.3 -94.3 112.6 -16.4 28.2 7.4 44 100 A A E -Gh 123 105B 0 79,-2.1 79,-2.7 -2,-0.7 2,-0.4 -0.994 11.9-176.0-136.4 129.7 -19.4 28.9 9.7 45 101 A V E -Gh 122 106B 0 60,-2.8 62,-3.2 -2,-0.4 77,-0.3 -0.975 35.3 -99.6-130.5 145.4 -23.1 28.2 9.1 46 102 A G E + h 0 107B 1 75,-3.1 11,-2.9 -2,-0.4 62,-0.1 -0.322 37.9 175.1 -52.9 132.6 -26.4 28.8 10.8 47 103 A A + 0 0 17 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.188 57.2 52.9-132.6 16.4 -27.4 25.5 12.5 48 104 A A S S- 0 0 32 59,-0.3 2,-2.8 7,-0.1 5,-0.1 -0.964 98.1 -85.9-151.4 158.6 -30.5 26.6 14.4 49 105 A P + 0 0 95 0, 0.0 7,-0.0 0, 0.0 59,-0.0 -0.262 51.5 170.7 -77.6 67.6 -33.7 28.3 13.5 50 106 A H > - 0 0 51 -2,-2.8 3,-1.7 1,-0.1 59,-0.0 -0.502 40.6-122.9 -69.2 139.3 -32.7 31.9 13.8 51 107 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.691 107.5 58.0 -64.6 -24.0 -35.6 34.1 12.4 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.593 89.8 98.9 -74.1 -16.0 -33.5 35.9 9.8 53 109 A L < - 0 0 24 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.645 56.5-160.8 -88.9 131.6 -32.4 32.6 8.2 54 110 A H S S- 0 0 118 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.792 83.1 -19.2 -65.6 -33.6 -34.0 31.1 5.0 55 111 A R - 0 0 85 -7,-0.1 2,-0.3 65,-0.0 -1,-0.2 -0.948 65.0-151.6-164.7 171.5 -32.6 27.7 6.0 56 112 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.974 33.7 -85.2-154.9 159.1 -29.9 26.2 8.3 57 113 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.600 33.3-161.4 -73.1 122.8 -27.6 23.2 8.6 58 114 A Q > - 0 0 63 -2,-0.4 3,-1.9 1,-0.2 4,-0.3 -0.866 5.2-172.8-109.2 92.7 -29.4 20.3 10.2 59 115 A R G > S+ 0 0 46 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.774 78.7 68.2 -58.7 -30.2 -26.5 18.0 11.3 60 116 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.664 96.6 54.9 -64.6 -22.4 -29.0 15.3 12.4 61 117 A L G < S+ 0 0 97 -3,-1.9 2,-0.6 -33,-0.0 -1,-0.3 0.496 90.9 88.0 -87.5 -7.8 -29.9 14.7 8.7 62 118 A S X - 0 0 14 -3,-1.6 3,-0.7 -4,-0.3 -36,-0.1 -0.847 54.5-165.7-101.3 123.3 -26.3 14.1 7.6 63 119 A S T 3 S+ 0 0 105 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.628 90.2 52.8 -74.2 -14.9 -24.8 10.7 7.6 64 120 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.2 -36,-0.1 -1,-0.2 0.369 76.0 122.3-106.4 3.2 -21.3 12.0 7.1 65 121 A Y < - 0 0 44 -3,-0.7 2,-0.5 -6,-0.3 23,-0.2 -0.495 41.9-165.4 -64.8 130.0 -21.2 14.6 10.0 66 122 A R E -I 87 0B 153 21,-3.0 21,-2.6 -2,-0.2 2,-0.3 -0.984 14.5-135.0-122.2 122.9 -18.3 14.0 12.4 67 123 A D E -I 86 0B 85 -2,-0.5 19,-0.2 19,-0.2 18,-0.0 -0.535 11.1-164.9 -78.9 129.6 -18.4 15.8 15.8 68 124 A L E - 0 0 63 17,-2.0 18,-0.2 -2,-0.3 -1,-0.1 0.475 31.5-135.4 -88.9 -5.2 -15.1 17.5 16.9 69 125 A R E + 0 0 212 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.876 68.9 107.2 54.5 44.2 -16.6 17.8 20.5 70 126 A K E - 0 0 106 15,-0.5 15,-3.1 2,-0.0 2,-0.2 -0.987 53.8-152.6-153.5 140.2 -15.2 21.4 20.7 71 127 A G E -I 84 0B 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.652 3.6-153.6-108.9 167.5 -17.0 24.7 20.7 72 128 A V E -I 83 0B 15 11,-2.5 11,-2.5 -2,-0.2 2,-0.5 -0.992 4.7-157.4-143.6 139.5 -15.8 28.2 19.6 73 129 A Y E -I 82 0B 130 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.984 15.2-169.9-116.0 122.8 -17.0 31.7 20.7 74 130 A V E -I 81 0B 1 7,-3.7 7,-2.2 -2,-0.5 2,-0.3 -0.868 2.8-173.5-124.2 96.7 -16.2 34.4 18.1 75 131 A P E -I 80 0B 64 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.696 2.5-172.7 -89.9 142.6 -16.6 38.0 19.0 76 132 A Y - 0 0 82 3,-3.0 3,-0.2 -2,-0.3 -2,-0.0 -0.705 47.8 -87.0-116.9 175.8 -16.2 40.8 16.4 77 133 A T S S+ 0 0 135 1,-0.2 2,-0.5 -2,-0.2 3,-0.1 0.903 125.3 22.6 -50.1 -48.0 -16.2 44.6 16.9 78 134 A Q S S- 0 0 140 34,-0.1 -1,-0.2 1,-0.0 33,-0.1 -0.992 128.5 -17.4-118.9 121.2 -20.0 44.5 16.6 79 135 A G - 0 0 17 -2,-0.5 -3,-3.0 -3,-0.2 2,-0.3 -0.055 61.8-140.0 78.5-177.2 -21.7 41.1 17.4 80 136 A K E -IJ 75 111B 27 31,-2.0 31,-2.4 -5,-0.2 2,-0.3 -0.979 3.6-138.4-170.0 158.2 -20.5 37.6 17.6 81 137 A W E -IJ 74 110B 0 -7,-2.2 -7,-3.7 -2,-0.3 2,-0.4 -0.988 8.2-162.7-135.9 158.0 -21.2 34.0 16.9 82 138 A E E +IJ 73 109B 52 27,-2.4 26,-2.1 -2,-0.3 27,-1.5 -0.993 23.0 159.1-130.0 138.5 -20.8 30.8 18.9 83 139 A G E -IJ 72 107B 5 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.4 -0.931 38.9-104.4-152.5 179.9 -20.8 27.4 17.5 84 140 A E E -IJ 71 106B 80 22,-2.2 22,-2.8 -2,-0.3 2,-0.3 -0.908 36.5-131.4-110.9 131.5 -19.9 23.7 17.6 85 141 A L E + J 0 105B 0 -15,-3.1 -17,-2.0 -2,-0.4 -15,-0.5 -0.577 41.2 129.7 -88.3 143.2 -17.1 22.4 15.5 86 142 A G E -IJ 67 104B 0 18,-1.7 18,-2.8 -2,-0.3 2,-0.3 -0.940 43.9-108.5-162.4-175.2 -17.2 19.3 13.3 87 143 A T E +IJ 66 103B 20 -21,-2.6 -21,-3.0 -2,-0.3 2,-0.3 -0.925 34.3 156.2-124.9 153.5 -16.5 18.1 9.8 88 144 A D E - J 0 102B 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.4 -0.954 48.2 -75.3-159.3 172.9 -18.7 17.1 6.9 89 145 A L E - J 0 101B 47 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.636 48.6-170.5 -81.2 131.3 -18.7 16.7 3.2 90 146 A V E +EJ 25 100B 2 10,-3.1 10,-2.4 -2,-0.4 2,-0.3 -0.964 9.1 175.5-130.4 136.2 -18.8 20.0 1.3 91 147 A S E -E 24 0B 25 -67,-2.0 -67,-2.5 -2,-0.4 8,-0.1 -0.942 26.6-142.0-133.1 158.5 -19.3 20.9 -2.4 92 148 A I > - 0 0 9 4,-0.5 3,-1.1 6,-0.5 -69,-0.2 -0.948 15.8-159.0-117.7 104.8 -19.7 24.0 -4.5 93 149 A P T 3 S+ 0 0 54 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.869 93.0 42.8 -56.5 -41.8 -22.3 23.1 -7.1 94 150 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.384 116.1 61.8 -96.8 53.8 -21.2 25.9 -9.5 95 151 A G S < S- 0 0 1 -3,-1.1 80,-0.1 -2,-0.6 -89,-0.0 -0.659 102.5 -22.8-151.4-158.8 -17.5 25.2 -8.8 96 152 A P - 0 0 20 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.276 63.3-113.7 -66.1 148.8 -15.1 22.3 -9.2 97 153 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.412 81.4 106.0 -81.8 63.6 -16.6 18.8 -9.5 98 154 A V - 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