==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-OCT-08 3EXO . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.J.ALLISON . 373 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 29.8 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 . 2 0.5 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 . 2 0.5 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 . 45 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 4 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 . 0 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 5 3 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 1 445 A G > 0 0 94 0, 0.0 3,-1.0 0, 0.0 173,-0.1 0.000 360.0 360.0 360.0 154.4 39.3 41.0 33.1 2 446 A S T 3 + 0 0 120 1,-0.2 3,-0.3 2,-0.1 172,-0.1 0.747 360.0 53.0 -79.0 -23.1 41.4 37.9 32.2 3 447 A F T > S+ 0 0 52 1,-0.2 3,-1.9 170,-0.2 4,-0.4 0.090 71.6 126.2 -92.1 17.7 41.0 38.5 28.4 4 448 A V G X + 0 0 90 -3,-1.0 3,-1.1 1,-0.3 -1,-0.2 0.765 63.7 60.5 -48.1 -33.2 42.2 42.1 28.6 5 1 A E G 3 S+ 0 0 165 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.686 101.4 53.2 -76.9 -15.4 44.9 41.7 25.9 6 2 A M G X S+ 0 0 21 -3,-1.9 3,-1.0 161,-0.0 162,-0.7 0.465 85.4 111.1 -91.2 -5.0 42.4 40.7 23.2 7 3 A V T < S+ 0 0 48 -3,-1.1 160,-0.1 -4,-0.4 -3,-0.0 -0.494 85.7 7.6 -77.0 134.1 40.3 43.9 23.9 8 4 A D T 3 S+ 0 0 84 -2,-0.2 -1,-0.3 149,-0.1 159,-0.2 0.816 84.5 137.6 66.6 33.8 40.4 46.5 21.2 9 5 A N < + 0 0 17 -3,-1.0 12,-0.5 84,-0.1 2,-0.3 0.399 48.3 82.1 -91.2 2.4 42.2 44.2 18.8 10 6 A L E +A 166 0A 0 156,-3.0 156,-1.1 147,-0.1 2,-0.3 -0.855 51.3 175.1-108.1 144.1 40.1 45.1 15.8 11 7 A R E +AB 165 19A 111 8,-1.9 8,-2.8 -2,-0.3 2,-0.3 -0.847 11.5 142.7-132.8 171.8 40.4 48.1 13.4 12 8 A G E -AB 164 18A 7 152,-1.1 152,-1.9 -2,-0.3 2,-0.4 -0.979 44.0-104.5 175.1 176.2 38.6 49.2 10.2 13 9 A K > - 0 0 106 4,-0.7 3,-2.2 -2,-0.3 4,-0.1 -0.980 56.6 -86.6-122.4 140.8 37.1 51.9 8.1 14 10 A S T 3 S+ 0 0 26 -2,-0.4 212,-0.0 1,-0.3 146,-0.0 -0.116 113.8 10.9 -46.3 138.5 33.3 52.4 8.0 15 11 A G T 3 S+ 0 0 23 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.487 113.1 83.5 71.6 3.1 31.6 50.2 5.4 16 12 A Q S < S- 0 0 54 -3,-2.2 -2,-0.1 1,-0.3 103,-0.1 0.085 93.9-111.3-128.5 22.0 34.9 48.2 4.8 17 13 A G - 0 0 13 -5,-0.1 -4,-0.7 -4,-0.1 2,-0.4 -0.018 30.0 -79.3 78.5 179.4 34.8 45.6 7.6 18 14 A Y E -B 12 0A 6 17,-0.4 17,-3.3 205,-0.2 2,-0.3 -0.980 43.0-163.8-124.2 132.5 36.8 44.9 10.7 19 15 A Y E -BC 11 34A 22 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.3 -0.882 9.8-156.2-126.3 156.8 40.2 43.2 10.7 20 16 A V E - C 0 33A 2 13,-2.2 13,-3.1 -2,-0.3 2,-0.4 -0.849 30.2-107.5-122.0 148.3 42.5 41.6 13.1 21 17 A E E - C 0 32A 68 -12,-0.5 2,-0.4 -2,-0.3 72,-0.4 -0.724 36.4-175.8 -77.4 126.1 46.3 41.1 12.9 22 18 A M E - C 0 31A 0 9,-2.2 9,-2.2 -2,-0.4 2,-0.6 -0.985 17.7-140.7-123.2 140.0 47.3 37.5 12.1 23 19 A T E -DC 90 30A 25 67,-3.7 67,-1.9 -2,-0.4 2,-0.4 -0.875 24.0-171.8-106.6 119.1 51.0 36.4 12.0 24 20 A V E > -DC 89 29A 0 5,-2.8 5,-1.6 -2,-0.6 65,-0.2 -0.881 35.2 -9.6-117.4 138.9 51.7 33.9 9.3 25 21 A G T 5S- 0 0 11 63,-2.6 4,-0.2 -2,-0.4 36,-0.1 -0.107 83.7 -44.7 85.7-175.8 54.8 31.8 8.5 26 22 A S T 5S+ 0 0 43 2,-0.2 36,-3.3 1,-0.1 37,-0.4 -0.948 125.8 29.6-148.5 121.8 58.4 31.6 9.6 27 23 A P T 5S- 0 0 90 0, 0.0 -1,-0.1 0, 0.0 36,-0.1 0.662 123.9 -90.2 -63.8 168.0 60.1 34.0 10.0 28 24 A P T 5 - 0 0 98 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.158 40.1-174.2 -63.7 142.3 56.9 35.9 10.9 29 25 A Q E < -C 24 0A 28 -5,-1.6 -5,-2.8 -4,-0.2 2,-0.3 -0.892 12.6-159.7-131.8 107.4 54.7 37.8 8.4 30 26 A T E +C 23 0A 44 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.646 13.8 175.4 -90.4 134.2 51.9 39.9 9.9 31 27 A L E -C 22 0A 3 -9,-2.2 -9,-2.2 -2,-0.3 2,-0.5 -0.927 36.9-111.0-134.5 155.7 48.8 40.9 7.9 32 28 A N E -C 21 0A 11 -2,-0.3 88,-3.3 86,-0.2 89,-0.7 -0.837 40.9-163.7 -86.8 124.7 45.5 42.7 8.5 33 29 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.2 -2,-0.5 89,-0.3 -0.951 18.3-121.8-125.2 116.4 42.8 40.1 8.1 34 30 A L E -Ce 19 122A 12 87,-2.9 89,-3.2 -2,-0.5 2,-0.7 -0.343 22.3-132.3 -56.0 123.9 39.1 40.8 7.6 35 31 A V E + e 0 123A 2 -17,-3.3 2,-0.5 87,-0.2 -17,-0.4 -0.711 34.0 173.9 -78.6 112.7 36.9 39.1 10.3 36 32 A D E > + e 0 124A 11 87,-2.5 89,-2.3 -2,-0.7 3,-1.0 -0.864 24.2 176.2-131.7 98.5 34.1 37.4 8.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.444 79.7 72.5 -75.7 1.9 31.6 35.2 10.1 38 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.174 101.5 35.0-105.4 14.2 29.8 34.8 6.8 39 35 A S < - 0 0 19 -3,-1.0 87,-2.8 84,-0.1 86,-0.3 -0.936 64.9-140.6-157.3 170.5 32.4 32.6 5.1 40 36 A S + 0 0 2 90,-0.3 2,-0.3 -2,-0.3 100,-0.2 0.230 62.0 102.1-125.4 7.1 34.7 29.7 6.1 41 37 A N - 0 0 10 98,-0.1 83,-2.2 89,-0.1 2,-0.7 -0.779 54.8-147.7-102.1 141.9 38.0 30.3 4.2 42 38 A F E +F 123 0A 7 -2,-0.3 62,-2.4 81,-0.2 2,-0.3 -0.963 36.2 160.3-104.8 111.2 41.3 31.7 5.5 43 39 A A E -Fg 122 104A 0 79,-1.9 79,-2.9 -2,-0.7 2,-0.4 -0.978 19.5-169.3-133.6 143.6 42.9 33.5 2.5 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-2.9 -2,-0.3 77,-0.3 -0.995 37.3 -98.9-135.4 139.3 45.6 36.2 2.2 45 41 A G E + g 0 106A 1 75,-3.5 11,-2.6 -2,-0.4 62,-0.1 -0.384 43.2 176.3 -49.9 123.9 46.8 38.3 -0.7 46 42 A A + 0 0 10 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.204 56.4 43.0-125.3 16.7 49.9 36.5 -1.8 47 43 A A S S- 0 0 28 59,-0.3 9,-0.1 7,-0.1 59,-0.1 -0.939 100.4 -73.4-151.8 159.0 51.0 38.5 -4.9 48 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.184 50.7 172.7 -58.5 151.3 51.3 42.2 -5.6 49 45 A H > - 0 0 52 3,-0.3 3,-1.5 -4,-0.1 59,-0.0 -0.942 42.3-117.6-154.6 142.7 48.0 44.1 -6.1 50 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.765 115.1 48.3 -50.1 -32.0 47.4 47.9 -6.5 51 47 A F T 3 S+ 0 0 87 64,-0.1 65,-0.5 -3,-0.0 2,-0.4 0.428 96.5 87.5 -94.1 1.4 45.2 48.0 -3.3 52 48 A L < - 0 0 19 -3,-1.5 -3,-0.3 1,-0.1 3,-0.1 -0.854 47.6-174.4-105.2 133.6 47.6 46.0 -1.1 53 49 A H S S+ 0 0 157 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.830 81.4 10.5 -84.2 -42.4 50.5 47.5 1.0 54 50 A R - 0 0 83 -7,-0.0 2,-0.3 -6,-0.0 -1,-0.2 -0.872 67.8-176.1-131.1 166.4 51.8 44.1 2.0 55 51 A Y - 0 0 74 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.975 35.8 -82.1-158.0 162.4 51.2 40.4 1.0 56 52 A Y - 0 0 1 -11,-2.6 2,-0.6 -2,-0.3 -31,-0.0 -0.530 30.4-163.4 -70.5 125.8 52.2 36.9 1.9 57 53 A Q > - 0 0 66 -2,-0.3 3,-1.2 1,-0.1 4,-0.4 -0.877 7.1-177.8-113.7 91.3 55.5 35.6 0.5 58 54 A R G > S+ 0 0 61 -2,-0.6 3,-1.1 1,-0.2 6,-0.3 0.810 80.2 65.0 -60.4 -33.5 55.4 31.7 0.8 59 55 A Q G 3 S+ 0 0 153 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.790 103.3 48.2 -58.2 -29.2 59.0 31.5 -0.7 60 56 A L G < S+ 0 0 96 -3,-1.2 2,-0.7 -33,-0.0 -1,-0.2 0.476 94.1 88.9 -89.8 -9.1 60.3 33.3 2.5 61 57 A S X - 0 0 8 -3,-1.1 3,-1.1 -4,-0.4 -36,-0.1 -0.853 58.4-166.6 -95.9 113.0 58.3 31.1 4.8 62 58 A S T 3 S+ 0 0 100 -36,-3.3 -1,-0.1 -2,-0.7 -4,-0.0 0.714 87.8 53.5 -69.4 -21.2 60.4 28.0 5.8 63 59 A T T 3 S+ 0 0 34 -37,-0.4 2,-0.3 -36,-0.1 -1,-0.2 0.362 77.5 122.4 -98.4 2.6 57.2 26.3 7.3 64 60 A Y < - 0 0 44 -3,-1.1 2,-0.5 -6,-0.3 23,-0.2 -0.475 41.2-167.0 -66.8 129.4 55.0 26.6 4.2 65 61 A R E -H 86 0A 153 21,-2.9 21,-2.8 -2,-0.3 2,-0.4 -0.980 15.6-137.6-119.2 125.0 53.6 23.3 2.9 66 62 A D E -H 85 0A 74 -2,-0.5 19,-0.3 19,-0.3 18,-0.0 -0.690 8.5-162.0 -84.6 130.1 52.0 23.4 -0.5 67 63 A L E - 0 0 73 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.436 32.7-131.7 -88.1 -3.9 48.8 21.3 -0.7 68 64 A R E + 0 0 211 16,-0.5 2,-0.3 1,-0.1 17,-0.1 0.933 67.0 109.9 52.0 59.7 49.0 21.3 -4.5 69 65 A K E - 0 0 83 15,-0.4 15,-2.7 2,-0.0 -2,-0.2 -0.909 60.9-129.3-164.7 125.2 45.4 22.3 -5.2 70 66 A G E -H 83 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.321 20.5-161.1 -73.3 163.9 43.8 25.5 -6.6 71 67 A V E -H 82 0A 11 11,-2.4 11,-2.1 34,-0.1 2,-0.4 -0.992 8.1-172.8-150.9 143.7 40.9 27.4 -4.9 72 68 A Y E -H 81 0A 139 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.999 2.1-169.8-143.6 126.9 38.4 29.9 -6.1 73 69 A V E -H 80 0A 11 7,-2.2 7,-1.8 -2,-0.4 2,-0.2 -0.968 9.5-158.9-122.4 116.7 35.9 31.9 -4.1 74 70 A P E +H 79 0A 56 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.591 11.6 177.2 -89.8 157.4 33.1 33.8 -5.7 75 71 A Y - 0 0 78 3,-2.7 37,-0.0 -2,-0.2 5,-0.0 -0.759 45.7 -99.0-132.7-176.0 31.1 36.7 -4.2 76 72 A T S S+ 0 0 137 -2,-0.2 3,-0.1 1,-0.2 0, 0.0 0.785 120.8 47.7 -78.9 -24.3 28.4 38.9 -6.0 77 73 A Q S S- 0 0 150 1,-0.2 2,-0.3 34,-0.1 -1,-0.2 0.721 130.6 -64.0 -89.0 -21.6 30.8 41.8 -6.7 78 74 A G - 0 0 15 33,-0.0 -3,-2.7 34,-0.0 2,-0.3 -0.915 57.3-114.4 166.8-142.9 33.6 39.6 -8.2 79 75 A A E -HI 74 110A 8 31,-2.0 31,-3.5 -2,-0.3 2,-0.3 -0.951 6.8-121.3-167.3 173.7 35.9 36.9 -7.0 80 76 A W E -HI 73 109A 2 -7,-1.8 -7,-2.2 -2,-0.3 2,-0.3 -0.994 12.4-159.7-136.7 152.1 39.4 35.6 -6.2 81 77 A A E +HI 72 108A 32 27,-2.9 26,-2.2 -2,-0.3 27,-1.7 -0.917 28.0 131.6-123.8 156.3 41.6 32.6 -7.3 82 78 A G E -HI 71 106A 10 -11,-2.1 -11,-2.4 -2,-0.3 2,-0.4 -0.958 45.0 -78.8-179.1-170.0 44.6 31.1 -5.5 83 79 A E E -HI 70 105A 46 22,-2.1 22,-3.1 -2,-0.3 2,-0.3 -0.949 32.5-128.5-129.3 136.4 46.5 28.2 -4.2 84 80 A L E + I 0 104A 1 -15,-2.7 -17,-2.1 -2,-0.4 -16,-0.5 -0.622 39.2 137.6 -86.8 139.5 46.1 26.0 -1.1 85 81 A G E -HI 66 103A 0 18,-1.8 18,-2.8 -2,-0.3 2,-0.3 -0.913 42.7-111.7-156.0 179.9 48.8 25.2 1.5 86 82 A T E +HI 65 102A 19 -21,-2.8 -21,-2.9 -2,-0.3 2,-0.3 -0.925 36.5 159.6-118.3 150.3 49.4 25.0 5.2 87 83 A D E - I 0 101A 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.3 -0.964 45.2 -78.7-154.5 171.5 51.5 27.2 7.4 88 84 A L E - I 0 100A 57 -2,-0.3 -63,-2.6 12,-0.2 2,-0.4 -0.593 49.5-177.2 -74.4 133.6 52.0 28.4 11.0 89 85 A V E +DI 24 99A 2 10,-2.3 10,-2.1 -2,-0.3 2,-0.3 -0.993 12.1 160.5-143.0 129.2 49.5 31.0 12.2 90 86 A S E -D 23 0A 30 -67,-1.9 -67,-3.7 -2,-0.4 8,-0.1 -0.899 32.1-132.5-139.6 167.5 49.0 32.9 15.4 91 87 A I > - 0 0 4 4,-0.6 3,-2.4 6,-0.5 6,-0.2 -0.959 11.7-153.0-125.5 104.8 47.2 36.1 16.4 92 88 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.845 100.0 32.5 -45.5 -44.2 49.4 38.5 18.5 93 89 A H T 3 S+ 0 0 83 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.033 118.0 66.3-107.2 25.3 46.3 40.0 20.3 94 90 A G S < S- 0 0 11 -3,-2.4 -87,-0.1 1,-0.3 75,-0.0 -0.261 103.6 -21.3-117.2-148.8 44.3 36.8 20.2 95 91 A P - 0 0 8 0, 0.0 2,-2.1 0, 0.0 -4,-0.6 -0.231 63.4-113.8 -65.5 150.5 44.9 33.4 21.9 96 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.450 83.6 95.3 -83.3 63.7 48.4 32.6 23.2 97 93 A V - 0 0 26 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.957 59.4-145.0-147.3 160.1 48.8 29.7 20.7 98 94 A T - 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