==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-12 4D85 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 374 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15973.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 52 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 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 1 1 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 -1 A G 0 0 41 0, 0.0 173,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 178.4 19.9 24.0 37.6 2 0 A S + 0 0 106 1,-0.1 173,-0.0 173,-0.0 3,-0.0 0.883 360.0 102.3 49.3 42.0 16.2 23.5 38.1 3 1 A F >> + 0 0 44 2,-0.0 4,-0.9 170,-0.0 3,-0.9 -0.111 32.2 124.0-136.1 36.1 16.5 25.5 41.4 4 2 A V T 34 + 0 0 114 1,-0.3 -1,-0.0 2,-0.2 -2,-0.0 0.639 62.3 71.6 -78.1 -15.2 15.1 28.9 40.2 5 3 A E T 34 S+ 0 0 88 1,-0.2 -1,-0.3 -3,-0.0 -2,-0.0 0.890 110.0 35.8 -56.4 -36.4 12.5 28.9 42.9 6 4 A M T X4 S+ 0 0 2 -3,-0.9 3,-1.4 165,-0.1 163,-0.6 0.648 85.6 114.5-100.0 -19.7 15.5 29.6 45.1 7 5 A V T 3< S+ 0 0 52 -4,-0.9 161,-0.1 1,-0.3 -3,-0.0 -0.341 90.3 6.9 -58.4 129.1 17.8 31.8 43.1 8 6 A D T 3 S+ 0 0 79 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.809 82.8 135.4 71.2 34.2 18.1 35.2 44.6 9 7 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.5 0.313 46.4 92.7 -92.5 8.2 16.1 34.5 47.8 10 8 A L E +AB 20 167A 0 157,-2.5 157,-1.3 10,-0.1 2,-0.3 -0.892 49.3 172.3-107.9 131.8 18.6 36.2 50.0 11 9 A R E +AB 19 166A 107 8,-2.4 8,-3.1 -2,-0.5 2,-0.2 -0.798 9.6 128.7-123.9 169.4 18.4 39.9 51.1 12 10 A G E - B 0 165A 4 153,-0.9 153,-3.1 -2,-0.3 2,-0.5 -0.866 51.9 -92.3 165.3 170.2 20.2 42.2 53.5 13 11 A K E > - B 0 164A 75 4,-0.4 3,-2.9 -2,-0.2 151,-0.2 -0.934 59.0 -96.0-104.5 130.8 22.0 45.4 54.1 14 12 A S T 3 S+ 0 0 51 149,-2.7 213,-0.0 -2,-0.5 -1,-0.0 -0.102 112.6 16.4 -51.1 133.7 25.7 45.2 53.7 15 13 A G T 3 S+ 0 0 38 211,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.407 112.9 82.6 80.3 -2.7 27.5 44.6 57.0 16 14 A Q S < S- 0 0 50 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.248 97.9-112.9-114.8 9.6 24.1 43.5 58.5 17 15 A G - 0 0 19 -4,-0.2 2,-0.4 -5,-0.1 -4,-0.4 -0.009 28.9 -76.5 89.0 166.9 24.1 40.0 57.2 18 16 A Y - 0 0 11 17,-0.3 17,-3.2 206,-0.3 2,-0.3 -0.901 45.9-174.5-104.0 135.8 22.0 38.0 54.7 19 17 A Y E -AC 11 34A 25 -8,-3.1 -8,-2.4 -2,-0.4 2,-0.3 -0.892 11.3-149.4-125.0 161.6 18.5 36.8 55.6 20 18 A V E -AC 10 33A 1 13,-2.6 13,-2.5 -2,-0.3 2,-0.2 -0.943 27.4-104.7-126.7 151.3 15.9 34.6 53.9 21 19 A E E + C 0 32A 70 -12,-0.6 2,-0.3 -2,-0.3 72,-0.3 -0.521 45.0 171.4 -74.5 137.2 12.1 34.6 54.1 22 20 A M E - C 0 31A 1 9,-2.4 9,-2.7 -2,-0.2 2,-0.4 -0.955 23.7-143.9-138.7 161.4 10.5 31.9 56.2 23 21 A T E -DC 90 30A 14 67,-3.0 67,-2.4 -2,-0.3 2,-0.4 -0.989 16.3-175.0-124.2 138.9 7.1 31.0 57.6 24 22 A V E > +DC 89 29A 2 5,-2.1 5,-3.0 -2,-0.4 65,-0.2 -0.977 43.5 11.7-129.2 148.0 6.4 29.5 60.9 25 23 A G T 5S- 0 0 6 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 0.159 88.7 -53.2 83.3 161.9 3.2 28.3 62.5 26 24 A S T 5S+ 0 0 31 2,-0.1 36,-3.3 1,-0.1 37,-0.4 -0.986 132.1 34.9-118.7 118.3 -0.3 27.5 61.3 27 25 A P T 5S- 0 0 88 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.601 119.4-106.8 -69.5 161.9 -1.5 29.8 59.9 28 26 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.382 30.0-159.1 -65.5 121.8 2.0 30.7 58.4 29 27 A Q E < -C 24 0A 27 -5,-3.0 -5,-2.1 -2,-0.2 2,-0.3 -0.905 17.4-134.0-100.1 124.1 3.6 33.8 60.0 30 28 A T E +C 23 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.590 30.1 169.7 -81.7 134.4 6.3 35.4 57.8 31 29 A L E -C 22 0A 2 -9,-2.7 -9,-2.4 -2,-0.3 2,-0.6 -0.994 34.5-126.2-140.3 147.9 9.7 36.4 59.2 32 30 A N E -C 21 0A 10 -2,-0.3 88,-2.9 -11,-0.2 89,-0.7 -0.848 34.6-163.2 -89.9 124.1 13.0 37.5 57.8 33 31 A I E -Ce 20 121A 1 -13,-2.5 -13,-2.6 -2,-0.6 89,-0.2 -0.940 18.8-122.8-122.8 125.7 15.7 35.2 59.2 34 32 A L E -Ce 19 122A 20 87,-3.2 89,-3.3 -2,-0.5 2,-0.6 -0.385 26.6-131.8 -61.3 130.1 19.4 35.7 59.3 35 33 A V E + e 0 123A 3 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.789 31.5 177.3 -90.5 116.1 21.3 32.9 57.6 36 34 A D E > + e 0 124A 9 87,-1.8 89,-2.4 -2,-0.6 3,-1.2 -0.843 27.3 176.2-132.0 100.1 24.2 31.7 59.8 37 35 A T T 3 S+ 0 0 1 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.396 82.6 71.3 -76.4 6.7 26.5 28.8 59.0 38 36 A G T 3 S+ 0 0 10 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.427 101.0 33.1-104.6 -0.3 28.3 29.7 62.3 39 37 A S < - 0 0 11 -3,-1.2 87,-3.4 84,-0.2 92,-0.1 -0.845 61.4-143.2-139.3-177.3 25.7 28.6 64.8 40 38 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.298 62.9 100.9-135.6 7.8 23.1 25.8 65.1 41 39 A N - 0 0 6 89,-0.1 83,-1.5 98,-0.1 2,-0.6 -0.796 58.0-145.1 -96.4 141.6 20.1 27.3 66.9 42 40 A F E +F 123 0A 9 -2,-0.4 62,-2.7 81,-0.3 2,-0.4 -0.926 35.0 167.3 -98.0 114.0 16.9 28.5 65.1 43 41 A A E -Fg 122 104A 0 79,-2.7 79,-3.1 -2,-0.6 2,-0.3 -0.989 15.6-179.1-138.4 140.2 15.7 31.6 67.0 44 42 A V E -Fg 121 105A 0 60,-2.6 62,-3.6 -2,-0.4 77,-0.3 -0.973 36.7-100.5-135.2 148.2 13.2 34.3 66.4 45 43 A G E - g 0 106A 1 75,-2.9 11,-3.2 -2,-0.3 62,-0.1 -0.463 33.2-177.9 -62.7 140.0 11.9 37.4 68.2 46 44 A A + 0 0 11 60,-1.7 12,-0.2 9,-0.3 -1,-0.1 0.258 57.6 55.2-128.7 5.8 8.7 36.6 70.0 47 45 A A S S- 0 0 40 59,-0.2 2,-2.9 7,-0.1 5,-0.1 -0.952 94.7 -90.5-142.4 158.1 7.8 40.0 71.5 48 46 A P + 0 0 95 0, 0.0 7,-0.0 0, 0.0 -3,-0.0 -0.273 52.8 170.6 -70.4 58.2 7.3 43.6 70.3 49 47 A H > - 0 0 63 -2,-2.9 3,-1.9 1,-0.1 -4,-0.0 -0.547 43.4-118.4 -62.8 136.4 10.9 44.7 70.9 50 48 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.715 108.4 56.3 -56.9 -26.9 11.2 48.2 69.3 51 49 A F T 3 S+ 0 0 71 64,-0.1 65,-0.4 62,-0.0 2,-0.3 0.677 89.7 95.6 -77.9 -17.2 13.8 47.3 66.7 52 50 A L < - 0 0 23 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.558 54.4-163.7 -88.2 137.3 11.7 44.5 65.2 53 51 A H S S- 0 0 113 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.919 82.5 -3.8 -74.5 -48.1 9.4 44.8 62.2 54 52 A R - 0 0 88 -22,-0.1 2,-0.3 -7,-0.0 -1,-0.3 -0.918 67.7-162.2-138.7 165.8 7.5 41.6 63.0 55 53 A Y - 0 0 71 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.963 33.3 -89.6-147.1 162.6 7.8 38.8 65.5 56 54 A Y - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.639 35.9-163.4 -78.4 120.3 6.7 35.3 66.1 57 55 A Q > - 0 0 70 -2,-0.5 3,-1.4 1,-0.1 4,-0.4 -0.881 7.4-171.3-110.8 102.8 3.3 35.2 67.9 58 56 A R G > S+ 0 0 50 -2,-0.7 3,-1.5 1,-0.3 6,-0.2 0.796 79.0 71.6 -69.3 -29.2 2.6 31.7 69.4 59 57 A Q G 3 S+ 0 0 137 1,-0.3 -1,-0.3 3,-0.0 5,-0.0 0.822 98.4 52.2 -47.7 -35.0 -1.0 32.5 70.3 60 58 A L G < S+ 0 0 93 -3,-1.4 2,-0.6 2,-0.0 -1,-0.3 0.660 89.8 90.3 -83.2 -17.4 -1.8 32.4 66.6 61 59 A S < - 0 0 11 -3,-1.5 3,-0.3 -4,-0.4 -36,-0.1 -0.710 47.4-174.5 -93.0 120.5 -0.3 29.0 65.8 62 60 A S S S+ 0 0 101 -36,-3.3 -1,-0.2 -2,-0.6 -4,-0.0 0.772 91.0 51.3 -76.9 -25.5 -2.5 26.0 66.1 63 61 A T S S+ 0 0 30 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.473 82.4 120.9 -91.2 -3.7 0.5 23.8 65.4 64 62 A Y - 0 0 48 -3,-0.3 2,-0.4 -6,-0.2 23,-0.2 -0.381 41.5-170.0 -63.0 134.6 2.7 25.3 68.1 65 63 A R E -H 86 0A 148 21,-2.5 21,-2.6 -2,-0.1 2,-0.2 -0.998 15.4-136.4-125.9 132.1 3.9 23.0 70.8 66 64 A D E -H 85 0A 78 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.522 8.9-164.2 -81.1 149.6 5.7 24.2 74.0 67 65 A L E - 0 0 69 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.464 25.0-139.3-113.5 -7.9 8.8 22.4 75.2 68 66 A R E + 0 0 227 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.577 64.8 109.2 67.8 8.9 8.8 23.9 78.7 69 67 A K E - 0 0 100 15,-0.3 15,-2.3 2,-0.0 -2,-0.2 -0.907 61.5-130.2-119.4 147.9 12.6 24.3 78.8 70 68 A G E -H 83 0A 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.402 18.7-163.1 -88.2 170.6 14.7 27.4 78.6 71 69 A V E -H 82 0A 8 11,-1.5 11,-2.4 -2,-0.1 2,-0.4 -0.966 6.7-169.6-157.9 138.9 17.7 28.2 76.3 72 70 A Y E -H 81 0A 113 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 2.0-174.9-137.4 124.9 20.5 30.7 76.3 73 71 A V E -H 80 0A 10 7,-2.0 7,-1.8 -2,-0.4 2,-0.7 -0.935 5.0-167.8-126.8 112.0 23.0 31.5 73.5 74 72 A P E -H 79 0A 58 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.852 11.4-174.4 -94.5 109.9 25.9 33.9 73.8 75 73 A Y - 0 0 45 3,-2.9 -36,-0.0 -2,-0.7 -2,-0.0 -0.381 39.1-110.7 -84.5 174.7 27.6 34.8 70.5 76 74 A T S S+ 0 0 97 1,-0.1 -1,-0.1 -2,-0.1 3,-0.0 0.942 120.7 41.2 -63.0 -49.4 30.7 36.8 70.2 77 75 A Q S S- 0 0 115 1,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.781 129.7 -28.8 -72.9 -29.2 28.6 39.6 68.7 78 76 A G - 0 0 2 2,-0.0 -3,-2.9 34,-0.0 2,-0.3 -0.927 54.6-115.9-173.2-172.6 25.6 39.4 71.0 79 77 A K E +HI 74 110A 87 31,-1.8 31,-2.3 -2,-0.3 2,-0.3 -1.000 17.8 174.3-151.5 141.2 23.3 37.4 73.2 80 78 A W E -HI 73 109A 3 -7,-1.8 -7,-2.0 -2,-0.3 2,-0.3 -0.950 9.2-163.4-141.3 171.5 19.7 36.2 73.5 81 79 A E E +HI 72 108A 80 27,-2.2 27,-2.0 -2,-0.3 26,-1.6 -0.979 24.2 145.8-150.0 144.8 17.7 33.9 75.8 82 80 A G E -HI 71 106A 4 -11,-2.4 -11,-1.5 -2,-0.3 2,-0.4 -0.848 42.9 -75.3-161.3-165.3 14.3 32.4 75.1 83 81 A E E -HI 70 105A 84 22,-2.4 22,-3.0 -2,-0.2 2,-0.2 -0.924 40.7-126.7-118.1 137.7 11.7 29.6 75.5 84 82 A L E + I 0 104A 1 -15,-2.3 -17,-2.3 -2,-0.4 -16,-0.6 -0.550 42.5 131.7 -89.9 146.6 11.8 26.4 73.5 85 83 A G E -HI 66 103A 2 18,-1.3 18,-2.4 -19,-0.3 2,-0.3 -0.907 41.1-117.6-165.5-172.6 9.1 24.9 71.5 86 84 A T E +HI 65 102A 15 -21,-2.6 -21,-2.5 -2,-0.3 2,-0.3 -0.949 31.9 156.3-139.6 160.5 8.4 23.3 68.1 87 85 A D E - I 0 101A 0 14,-1.7 14,-1.1 -2,-0.3 2,-0.5 -0.971 47.8 -69.2-169.0 175.6 6.2 24.3 65.2 88 86 A L E - I 0 100A 50 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.704 51.0-173.5 -83.4 129.0 5.7 24.0 61.4 89 87 A V E +DI 24 99A 1 10,-2.7 10,-2.0 -2,-0.5 2,-0.3 -0.940 9.0 169.4-125.9 143.2 8.3 25.8 59.4 90 88 A S E -D 23 0A 28 -67,-2.4 -67,-3.0 -2,-0.4 8,-0.1 -0.994 29.6-137.7-149.7 153.5 8.7 26.4 55.7 91 89 A I > - 0 0 14 4,-0.4 3,-1.3 -2,-0.3 -69,-0.2 -0.941 15.8-159.0-111.1 109.4 10.8 28.4 53.4 92 90 A P T 3 S+ 0 0 59 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.927 92.8 44.8 -56.5 -54.0 8.6 29.9 50.7 93 91 A H T 3 S+ 0 0 96 -72,-0.3 -84,-0.1 -84,-0.1 -72,-0.0 -0.251 113.0 70.1 -85.3 46.6 11.3 30.5 48.1 94 92 A G S < S- 0 0 4 -3,-1.3 2,-0.4 -2,-0.8 76,-0.0 -0.593 105.6 -45.1-133.3-157.6 12.6 27.1 48.9 95 93 A P - 0 0 27 0, 0.0 2,-1.9 0, 0.0 -4,-0.4 -0.656 65.4-111.8 -75.7 129.6 11.4 23.5 48.3 96 94 A N S S+ 0 0 156 -2,-0.4 2,-0.3 -6,-0.1 -6,-0.0 -0.469 76.0 109.2 -71.0 89.8 7.8 23.2 49.1 97 95 A V - 0 0 51 -2,-1.9 2,-0.3 -6,-0.2 -6,-0.3 -0.838 53.8-140.4-136.8-176.8 7.8 21.1 52.2 98 96 A T - 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