==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-JAN-08 3BUF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.HENNIG . 359 6 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15780.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 249 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.6 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 . 44 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 . 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 4 1 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 -4 A R 0 0 244 0, 0.0 172,-1.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -30.7 -7.1 26.8 66.9 2 -3 A G + 0 0 24 1,-0.1 173,-1.6 170,-0.1 174,-0.4 0.233 360.0 63.9-119.3 15.0 -8.5 30.1 65.6 3 -2 A S + 0 0 79 171,-0.2 -1,-0.1 172,-0.1 171,-0.1 -0.977 40.1 160.8-147.6 122.5 -12.2 29.3 65.2 4 -1 A F >> + 0 0 33 -2,-0.3 3,-2.0 1,-0.1 4,-1.0 -0.448 5.5 164.9-142.5 61.6 -14.7 28.3 67.8 5 0 A V T 34 S+ 0 0 107 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.747 75.7 61.5 -55.4 -28.9 -18.2 28.9 66.3 6 1 A E T 34 S+ 0 0 115 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.793 108.9 42.6 -65.8 -29.8 -19.9 26.8 69.1 7 2 A M T X4 S+ 0 0 7 -3,-2.0 3,-1.4 2,-0.0 161,-0.7 0.554 85.6 109.0 -99.4 -13.1 -18.6 29.2 71.7 8 3 A V T 3< S+ 0 0 55 -4,-1.0 159,-0.1 1,-0.3 169,-0.0 -0.457 91.1 10.5 -63.4 134.9 -19.3 32.5 69.9 9 4 A D T 3 S+ 0 0 87 -2,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.738 84.8 135.0 66.7 26.2 -22.2 34.4 71.6 10 5 A N < + 0 0 17 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.443 51.0 80.8 -84.7 1.1 -22.2 32.0 74.7 11 6 A L E +AB 21 166A 0 155,-2.6 155,-1.4 147,-0.1 2,-0.3 -0.842 52.2 174.4-109.4 146.5 -22.5 34.9 77.2 12 7 A R E +AB 20 165A 105 8,-2.1 8,-3.3 -2,-0.4 2,-0.3 -0.894 8.8 147.6-136.0 168.5 -25.6 36.9 78.3 13 8 A G E -AB 19 164A 4 151,-1.4 151,-1.5 -2,-0.3 2,-0.4 -0.987 40.1-106.7-174.6 179.6 -26.3 39.6 80.9 14 9 A K > - 0 0 95 4,-0.8 3,-2.6 -2,-0.3 4,-0.3 -0.983 56.7 -85.2-122.4 142.6 -28.1 42.6 82.0 15 10 A S T 3 S+ 0 0 58 -2,-0.4 211,-0.0 1,-0.3 146,-0.0 -0.173 114.2 2.9 -47.5 124.5 -26.4 46.0 82.1 16 11 A G T 3 S+ 0 0 36 1,-0.1 -1,-0.3 282,-0.1 210,-0.1 0.233 113.5 88.4 81.2 -13.2 -24.5 46.4 85.4 17 12 A Q S < S- 0 0 44 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.253 92.7-116.7-101.3 11.1 -25.4 42.9 86.5 18 13 A G - 0 0 18 -4,-0.3 -4,-0.8 -5,-0.1 2,-0.4 0.015 30.2 -69.7 83.0 171.8 -22.4 41.1 84.9 19 14 A Y E -A 13 0A 9 17,-0.4 17,-3.0 204,-0.4 2,-0.3 -0.866 46.6-165.6-106.1 137.1 -22.0 38.5 82.2 20 15 A Y E -AC 12 35A 33 -8,-3.3 -8,-2.1 -2,-0.4 2,-0.3 -0.897 9.1-155.1-126.1 154.5 -23.1 34.9 82.7 21 16 A V E -AC 11 34A 2 13,-2.7 13,-3.2 -2,-0.3 2,-0.4 -0.905 27.8-110.1-122.1 148.8 -22.5 31.5 81.0 22 17 A E E + C 0 33A 67 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.680 43.8 173.0 -77.8 129.7 -24.6 28.3 81.0 23 18 A M E - C 0 32A 0 9,-3.3 9,-3.1 -2,-0.4 2,-0.4 -0.931 23.4-141.6-131.2 158.0 -23.1 25.5 82.9 24 19 A T E -DC 91 31A 18 67,-2.3 67,-2.3 -2,-0.3 2,-0.4 -0.984 15.1-171.8-120.8 139.1 -24.1 22.0 84.0 25 20 A V E > -DC 90 30A 0 5,-1.9 5,-1.8 -2,-0.4 65,-0.2 -0.980 45.8 -1.4-125.4 138.6 -23.2 20.4 87.3 26 21 A G T 5S- 0 0 6 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 -0.028 88.6 -42.4 84.8 176.8 -23.8 16.8 88.5 27 22 A S T 5S+ 0 0 32 1,-0.2 36,-2.5 2,-0.1 37,-0.3 -0.983 129.6 31.2-133.2 120.6 -25.3 13.6 87.0 28 23 A P T 5S- 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.572 119.9-101.7 -69.4 158.6 -27.8 13.9 85.6 29 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.173 30.3-155.8 -57.5 131.0 -26.8 17.4 84.4 30 25 A Q E < -C 25 0A 23 -5,-1.8 -5,-1.9 -4,-0.1 2,-0.4 -0.954 16.6-135.3-107.0 119.7 -28.3 20.4 86.2 31 26 A T E +C 24 0A 70 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.613 31.1 170.4 -78.6 127.0 -28.3 23.6 84.1 32 27 A L E -C 23 0A 3 -9,-3.1 -9,-3.3 -2,-0.4 2,-0.5 -0.990 32.6-129.6-137.2 145.3 -27.2 26.7 85.9 33 28 A N E -C 22 0A 20 -2,-0.3 88,-2.8 -11,-0.2 89,-0.7 -0.846 33.0-163.6 -95.2 127.5 -26.4 30.3 84.7 34 29 A I E -Ce 21 122A 0 -13,-3.2 -13,-2.7 -2,-0.5 89,-0.2 -0.957 19.5-122.7-129.5 124.5 -23.1 31.4 86.1 35 30 A L E -Ce 20 123A 17 87,-2.3 89,-3.5 -2,-0.4 2,-0.7 -0.394 26.0-133.4 -60.4 126.2 -21.4 34.8 86.5 36 31 A V E + e 0 124A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.779 31.7 176.9 -86.5 114.9 -18.0 35.0 84.7 37 32 A D E > + e 0 125A 17 87,-2.3 89,-2.8 -2,-0.7 3,-0.9 -0.910 25.1 178.6-130.2 105.6 -15.6 36.6 87.1 38 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.453 82.5 67.8 -80.6 1.6 -11.9 37.0 86.4 39 34 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.268 100.8 42.9-103.8 10.3 -11.5 38.8 89.8 40 35 A S < - 0 0 30 -3,-0.9 87,-2.8 84,-0.2 86,-0.1 -0.904 61.9-145.8-146.8 174.7 -12.1 35.7 92.0 41 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.291 61.2 98.0-133.1 9.1 -11.2 32.0 92.1 42 37 A N - 0 0 11 98,-0.1 83,-1.4 89,-0.1 2,-0.8 -0.850 58.2-144.8-104.9 136.6 -14.1 30.1 93.6 43 38 A F E +F 124 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.904 38.4 168.3 -90.0 109.9 -16.7 28.1 91.7 44 39 A A E -Fg 123 105A 0 79,-2.5 79,-3.2 -2,-0.8 2,-0.4 -0.991 12.5-178.1-132.9 134.2 -19.8 28.8 93.9 45 40 A V E -Fg 122 106A 0 60,-2.6 62,-3.1 -2,-0.4 77,-0.3 -0.984 36.8 -98.4-136.3 141.1 -23.4 28.1 93.2 46 41 A G E + g 0 107A 1 75,-3.4 11,-3.3 -2,-0.4 62,-0.1 -0.347 37.0 177.4 -50.5 132.1 -26.7 28.7 95.0 47 42 A A + 0 0 15 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.102 57.6 55.6-129.4 16.3 -27.6 25.3 96.6 48 43 A A S S- 0 0 34 59,-0.2 2,-2.7 7,-0.1 9,-0.1 -0.978 95.7 -91.2-152.5 152.4 -30.9 26.4 98.4 49 44 A P + 0 0 95 0, 0.0 7,-0.0 0, 0.0 -3,-0.0 -0.302 50.1 173.0 -73.3 60.4 -34.2 27.9 97.4 50 45 A H > - 0 0 57 -2,-2.7 3,-2.0 1,-0.1 5,-0.0 -0.484 40.9-121.3 -59.5 134.9 -33.3 31.6 98.0 51 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.701 108.5 57.7 -60.9 -24.3 -36.3 33.6 96.6 52 47 A F T 3 S+ 0 0 76 64,-0.1 2,-0.4 62,-0.0 65,-0.4 0.506 89.6 96.5 -80.1 -7.7 -34.2 35.5 94.1 53 48 A L < - 0 0 23 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.735 54.6-164.6 -96.7 130.2 -33.0 32.3 92.4 54 49 A H S S- 0 0 114 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.777 82.7 -9.2 -70.7 -31.2 -34.6 30.7 89.3 55 50 A R - 0 0 76 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.963 65.2-163.9-162.0 167.4 -32.8 27.5 90.0 56 51 A Y - 0 0 68 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.981 37.3 -80.8-159.2 159.5 -30.1 26.1 92.2 57 52 A Y - 0 0 1 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.558 35.7-162.4 -70.2 118.6 -27.7 23.1 92.7 58 53 A Q > - 0 0 65 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.828 6.0-174.3-105.2 91.7 -29.6 20.2 94.2 59 54 A R G > S+ 0 0 48 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.823 78.6 65.0 -54.9 -35.5 -26.8 18.0 95.5 60 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.727 98.0 55.9 -62.8 -23.4 -29.2 15.2 96.4 61 56 A L G < S+ 0 0 97 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.469 92.0 87.3 -86.4 -4.0 -30.1 14.7 92.8 62 57 A S X - 0 0 12 -3,-1.9 3,-0.7 -4,-0.3 -36,-0.1 -0.874 53.2-169.6-108.4 120.9 -26.5 14.1 91.7 63 58 A S T 3 S+ 0 0 109 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.626 89.0 53.8 -79.3 -13.0 -25.0 10.6 91.9 64 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.405 78.7 120.0-102.7 0.5 -21.5 11.9 91.2 65 60 A Y < - 0 0 45 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.448 43.4-165.0 -68.5 137.1 -21.4 14.5 94.1 66 61 A R E -H 87 0A 152 21,-2.5 21,-2.1 -2,-0.2 2,-0.2 -0.984 15.7-132.7-128.6 121.0 -18.6 14.0 96.7 67 62 A D E -H 86 0A 68 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.505 12.3-168.0 -71.1 130.8 -18.7 15.8 100.1 68 63 A L E - 0 0 65 17,-2.1 18,-0.2 -2,-0.2 -1,-0.1 0.480 31.6-135.8 -95.5 -6.4 -15.4 17.5 101.1 69 64 A R E + 0 0 209 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.917 64.4 113.1 53.1 54.0 -16.8 18.0 104.6 70 65 A K E - 0 0 90 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.974 56.1-137.8-157.5 134.8 -15.5 21.6 104.9 71 66 A G E -H 84 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.511 10.2-159.0 -92.1 162.8 -17.1 25.0 105.0 72 67 A V E -H 83 0A 6 11,-2.1 11,-2.4 -2,-0.2 2,-0.4 -0.993 3.3-168.1-142.4 137.1 -16.1 28.2 103.3 73 68 A Y E -H 82 0A 121 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.980 1.6-172.1-131.8 119.1 -17.0 31.8 104.3 74 69 A V E -H 81 0A 15 7,-3.4 7,-2.2 -2,-0.4 2,-0.2 -0.917 11.2-162.6-115.3 105.3 -16.5 34.8 102.0 75 70 A P E -H 80 0A 87 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.581 7.9-176.9 -85.3 148.2 -17.1 38.2 103.6 76 71 A Y - 0 0 92 3,-2.8 -2,-0.0 -2,-0.2 5,-0.0 -0.830 42.0-108.2-128.4 170.2 -17.7 41.5 101.8 77 72 A T S S+ 0 0 146 -2,-0.3 -1,-0.1 1,-0.1 3,-0.0 0.942 121.7 38.5 -59.3 -48.0 -18.2 45.0 103.0 78 73 A Q S S- 0 0 123 34,-0.1 34,-0.1 -3,-0.1 2,-0.1 0.996 132.7 -54.9 -65.0 -73.3 -21.9 44.7 102.0 79 74 A G - 0 0 11 32,-0.2 -3,-2.8 33,-0.2 2,-0.3 -0.140 59.6-127.9-141.7-122.6 -22.8 41.1 103.0 80 75 A K E -HI 75 111A 32 31,-1.9 31,-2.7 -5,-0.2 2,-0.3 -0.986 6.1-114.2-178.4 174.5 -21.3 37.7 102.1 81 76 A W E -HI 74 110A 5 -7,-2.2 -7,-3.4 -2,-0.3 2,-0.3 -0.987 23.2-175.6-136.1 150.0 -21.6 34.2 100.9 82 77 A E E +HI 73 109A 79 27,-2.6 27,-2.0 -2,-0.3 26,-2.0 -0.997 15.4 148.1-141.3 141.4 -21.2 31.0 102.9 83 78 A G E -HI 72 107A 3 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.933 41.6 -92.8-161.9-179.3 -21.3 27.4 101.7 84 79 A E E -HI 71 106A 77 22,-2.3 22,-3.1 -2,-0.3 -13,-0.2 -0.910 38.6-127.0-113.6 135.4 -20.2 23.7 101.9 85 80 A L E + I 0 105A 0 -15,-2.9 -17,-2.1 -2,-0.4 -16,-0.5 -0.537 41.7 135.8 -86.6 145.9 -17.4 22.3 99.7 86 81 A G E -HI 67 104A 0 18,-1.4 18,-2.8 -19,-0.2 2,-0.3 -0.939 41.8-114.5-165.5 177.9 -17.6 19.3 97.5 87 82 A T E +HI 66 103A 21 -21,-2.1 -21,-2.5 -2,-0.3 2,-0.3 -0.963 33.9 158.9-125.9 150.4 -16.7 18.1 94.0 88 83 A D E - I 0 102A 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.4 -0.948 46.7 -76.6-154.9 173.7 -18.9 17.1 91.1 89 84 A L E - I 0 101A 49 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.632 48.5-167.3 -79.7 131.8 -18.8 16.7 87.3 90 85 A V E +DI 25 100A 1 10,-3.2 10,-2.5 -2,-0.4 2,-0.3 -0.973 11.6 172.8-128.6 133.0 -19.0 20.0 85.4 91 86 A S E -D 24 0A 29 -67,-2.3 -67,-2.3 -2,-0.4 8,-0.1 -0.882 25.9-142.9-126.8 163.5 -19.6 20.8 81.8 92 87 A I > - 0 0 6 4,-0.5 3,-1.6 6,-0.5 -69,-0.2 -0.906 13.3-158.5-124.5 101.8 -20.1 23.9 79.7 93 88 A P T 3 S+ 0 0 49 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.874 94.1 39.5 -47.9 -52.5 -22.7 23.2 77.0 94 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.311 116.4 64.9 -94.0 48.4 -21.6 26.0 74.7 95 90 A G S < S- 0 0 5 -3,-1.6 74,-0.1 -2,-0.5 -89,-0.0 -0.631 103.5 -27.8-141.8-158.4 -17.9 25.3 75.5 96 91 A P - 0 0 21 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.315 64.4-113.3 -65.0 144.0 -15.4 22.5 74.9 97 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.398 80.1 106.5 -81.2 65.2 -17.0 19.1 74.7 98 93 A V - 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