==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-APR-12 4EWO . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.BORKAKOTI,J.LINDBERG,D.DERBYSHIRE . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16401.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 68.4 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 . 115 30.5 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 . 43 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 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 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 . 2 4 3 3 3 4 1 0 0 0 0 1 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 48 A V > 0 0 104 0, 0.0 3,-1.6 0, 0.0 172,-0.0 0.000 360.0 360.0 360.0 146.7 -22.4 -4.7 -23.8 2 49 A E T 3 + 0 0 152 1,-0.3 0, 0.0 89,-0.1 0, 0.0 0.497 360.0 70.0 -62.7 -7.2 -20.2 -6.3 -26.4 3 50 A M T > S+ 0 0 21 166,-0.0 3,-1.1 163,-0.0 164,-0.6 0.645 70.7 106.5 -88.1 -19.3 -17.4 -4.4 -24.7 4 51 A V T < S+ 0 0 60 -3,-1.6 162,-0.1 1,-0.2 164,-0.0 -0.390 88.2 11.6 -64.1 137.6 -17.4 -6.5 -21.5 5 52 A D T 3 S+ 0 0 83 149,-0.1 -1,-0.2 1,-0.1 161,-0.2 0.852 81.8 134.4 67.3 35.0 -14.4 -8.8 -21.2 6 53 A N < + 0 0 18 -3,-1.1 12,-0.6 84,-0.1 2,-0.3 0.363 49.8 81.9 -93.7 2.5 -12.5 -7.3 -24.1 7 54 A L E +AB 17 165A 0 158,-2.4 158,-1.2 10,-0.1 2,-0.3 -0.852 49.8 170.9-103.7 146.2 -9.1 -7.1 -22.3 8 55 A R E +AB 16 164A 99 8,-2.0 8,-2.9 -2,-0.3 2,-0.3 -0.893 7.7 149.1-138.7 170.2 -6.6 -9.9 -21.8 9 56 A G E -AB 15 163A 1 154,-1.4 154,-2.7 -2,-0.3 2,-0.4 -0.968 42.6-105.6-176.0 175.2 -3.1 -10.0 -20.4 10 57 A K E > - B 0 162A 69 4,-0.7 3,-2.3 -2,-0.3 4,-0.2 -0.940 57.4 -89.3-109.7 146.7 -0.4 -12.0 -18.6 11 58 A S T 3 S+ 0 0 23 150,-2.4 292,-0.1 -2,-0.4 151,-0.0 -0.240 111.9 9.6 -58.5 135.0 0.3 -10.9 -15.0 12 59 A G T 3 S+ 0 0 28 1,-0.1 -1,-0.3 213,-0.1 213,-0.2 0.443 113.5 85.9 76.7 -1.2 2.9 -8.2 -14.8 13 60 A Q S < S- 0 0 58 -3,-2.3 -2,-0.2 1,-0.3 98,-0.1 0.275 95.7-104.3-121.0 11.3 2.9 -7.7 -18.6 14 61 A G - 0 0 15 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.015 31.2 -86.9 91.7 163.0 0.0 -5.3 -19.1 15 62 A Y E -A 9 0A 8 17,-0.4 17,-2.9 207,-0.3 2,-0.3 -0.924 43.2-162.9-108.4 142.3 -3.6 -5.6 -20.3 16 63 A Y E -AC 8 31A 18 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.3 -0.880 11.6-153.1-130.5 154.9 -4.3 -5.4 -24.1 17 64 A V E -AC 7 30A 2 13,-2.3 13,-2.6 -2,-0.3 2,-0.4 -0.924 30.7-108.2-117.7 146.9 -7.3 -4.8 -26.3 18 65 A E E + C 0 29A 64 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.589 46.1 168.0 -76.7 133.7 -7.8 -6.1 -29.8 19 66 A M E - C 0 28A 0 9,-3.1 9,-2.8 -2,-0.4 2,-0.4 -0.895 25.7-140.1-130.7 166.3 -7.5 -3.4 -32.5 20 67 A T E -DC 87 27A 12 67,-2.5 67,-2.2 -2,-0.3 2,-0.3 -0.991 14.9-170.1-121.9 144.7 -7.2 -3.1 -36.3 21 68 A V E > +DC 86 26A 1 5,-2.2 5,-3.3 -2,-0.4 65,-0.2 -0.912 47.6 13.1-121.3 153.7 -5.1 -0.7 -38.2 22 69 A G T 5S- 0 0 5 63,-1.7 36,-0.1 -2,-0.3 4,-0.1 0.112 88.8 -59.2 82.5 174.2 -5.0 0.0 -41.9 23 70 A S T 5S+ 0 0 46 2,-0.1 36,-1.9 1,-0.1 37,-0.5 -0.908 129.3 35.6-139.5 115.5 -7.3 -0.9 -44.8 24 71 A P T 5S- 0 0 93 0, 0.0 2,-0.2 0, 0.0 36,-0.1 0.551 121.7-105.2 -75.6 161.6 -7.8 -3.8 -45.3 25 72 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.400 27.5-155.1 -74.0 133.3 -7.6 -4.2 -41.5 26 73 A Q E < -C 21 0A 30 -5,-3.3 -5,-2.2 -2,-0.2 2,-0.3 -0.939 19.2-132.8-103.3 120.4 -4.6 -5.7 -39.8 27 74 A T E +C 20 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.532 33.5 166.0 -75.3 127.6 -5.4 -7.2 -36.4 28 75 A L E -C 19 0A 1 -9,-2.8 -9,-3.1 -2,-0.3 2,-0.5 -0.989 35.1-128.5-137.4 148.8 -3.1 -6.3 -33.5 29 76 A N E -C 18 0A 15 -2,-0.3 88,-3.1 -11,-0.2 89,-0.9 -0.890 32.4-162.4 -94.0 134.7 -3.2 -6.6 -29.7 30 77 A I E -Ce 17 118A 0 -13,-2.6 -13,-2.3 -2,-0.5 89,-0.3 -0.959 17.5-121.2-131.6 130.2 -2.5 -3.3 -28.1 31 78 A L E -Ce 16 119A 11 87,-3.1 89,-3.3 -2,-0.4 2,-0.7 -0.379 25.1-129.2 -68.9 135.9 -1.5 -2.5 -24.5 32 79 A V E + e 0 120A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.798 33.4 178.6 -93.2 114.8 -3.9 -0.2 -22.7 33 80 A D E > + e 0 121A 8 87,-2.9 89,-2.7 -2,-0.7 3,-1.0 -0.844 26.7 171.0-128.7 97.5 -1.8 2.6 -21.2 34 81 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.5 1,-0.2 186,-0.2 0.478 80.0 72.9 -75.1 -4.0 -3.3 5.5 -19.2 35 82 A G T 3 S+ 0 0 9 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.184 103.3 28.3 -94.5 11.8 0.3 6.5 -18.3 36 83 A S < - 0 0 11 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.958 62.1-139.8-160.0 179.7 1.3 7.8 -21.8 37 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.292 63.2 101.1-139.6 12.7 -0.3 9.4 -24.9 38 85 A N - 0 0 4 89,-0.1 83,-0.9 98,-0.1 2,-0.6 -0.874 55.9-147.5-102.0 135.0 1.3 7.9 -28.0 39 86 A F E +F 120 0A 9 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.899 35.5 163.1 -95.2 113.8 -0.3 5.2 -30.2 40 87 A A E -Fg 119 101A 0 79,-2.2 79,-3.1 -2,-0.6 2,-0.4 -0.995 17.9-172.3-138.2 140.3 2.5 3.1 -31.4 41 88 A V E -Fg 118 102A 0 60,-2.4 62,-2.9 -2,-0.3 77,-0.3 -0.993 37.1 -98.3-134.5 144.5 2.7 -0.4 -33.0 42 89 A G E + g 0 103A 0 75,-3.5 11,-3.1 -2,-0.4 62,-0.1 -0.368 40.5 176.2 -54.8 138.7 5.5 -2.7 -33.9 43 90 A A + 0 0 9 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.084 58.3 43.1-140.9 20.5 6.0 -2.3 -37.6 44 91 A A S S- 0 0 32 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.939 99.3 -72.4-154.3 159.5 9.0 -4.4 -38.4 45 92 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.193 49.7 171.8 -50.2 141.0 10.1 -8.0 -37.3 46 93 A H > - 0 0 56 3,-0.3 3,-1.8 1,-0.1 59,-0.0 -0.978 44.0-115.5-151.2 146.0 11.3 -8.4 -33.7 47 94 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.853 117.2 45.2 -58.8 -25.4 12.1 -11.7 -31.8 48 95 A F T 3 S+ 0 0 79 64,-0.1 2,-0.4 -3,-0.1 65,-0.3 0.530 92.5 95.0 -98.5 3.7 9.2 -11.0 -29.5 49 96 A L < - 0 0 19 -3,-1.8 -3,-0.3 1,-0.1 3,-0.1 -0.775 49.0-168.5 -95.8 128.4 6.5 -10.0 -32.0 50 97 A H S S- 0 0 133 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.702 80.3 -9.3 -78.8 -23.0 4.0 -12.5 -33.3 51 98 A R - 0 0 86 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.962 67.8-158.3-165.3 167.6 2.9 -10.0 -36.0 52 99 A Y - 0 0 76 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.979 33.8 -81.0-158.9 165.4 3.4 -6.4 -36.9 53 100 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.558 34.7-158.2 -75.2 125.4 1.9 -3.5 -38.8 54 101 A Q > - 0 0 87 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.850 7.3-173.4-107.1 95.4 2.7 -3.6 -42.6 55 102 A R G > S+ 0 0 65 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.831 80.0 63.1 -59.6 -37.2 2.3 -0.1 -43.9 56 103 A Q G 3 S+ 0 0 195 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.707 98.5 57.0 -58.5 -25.4 2.8 -1.1 -47.5 57 104 A L G < S+ 0 0 103 -3,-1.8 2,-0.6 1,-0.1 -1,-0.3 0.438 91.6 85.0 -84.9 -0.7 -0.3 -3.2 -47.3 58 105 A S X - 0 0 9 -3,-1.9 3,-0.8 -4,-0.2 -36,-0.1 -0.908 52.5-170.4-111.2 116.4 -2.5 -0.3 -46.3 59 106 A S T 3 S+ 0 0 107 -36,-1.9 -1,-0.1 -2,-0.6 -3,-0.0 0.659 91.1 54.1 -77.3 -16.1 -4.0 1.9 -48.9 60 107 A T T 3 S+ 0 0 30 -37,-0.5 -1,-0.3 -36,-0.1 23,-0.1 0.559 79.3 117.1 -97.2 -5.2 -5.2 4.3 -46.2 61 108 A Y < - 0 0 45 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.342 44.5-169.4 -56.3 135.4 -1.8 4.7 -44.6 62 109 A R E -H 83 0A 151 21,-2.6 21,-2.4 -2,-0.0 2,-0.4 -0.993 14.6-139.1-126.4 124.1 -0.5 8.3 -44.9 63 110 A D E -H 82 0A 65 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.682 7.8-162.5 -82.7 129.8 3.2 9.1 -43.9 64 111 A L E - 0 0 58 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.477 32.9-129.9 -87.3 -3.9 3.8 12.3 -41.9 65 112 A R E + 0 0 221 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.928 68.8 114.5 55.1 51.6 7.6 12.3 -42.8 66 113 A K E - 0 0 108 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.949 57.3-139.6-155.3 127.1 8.6 12.7 -39.2 67 114 A G E -H 80 0A 45 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.422 19.1-165.6 -80.3 163.7 10.5 10.4 -36.8 68 115 A V E -H 79 0A 12 11,-2.0 11,-2.6 -2,-0.1 2,-0.4 -0.990 9.4-162.4-154.3 148.2 9.6 10.0 -33.1 69 116 A Y E -H 78 0A 102 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -1.000 4.9-172.7-134.0 132.4 11.2 8.6 -30.0 70 117 A V E -H 77 0A 10 7,-2.3 7,-2.0 -2,-0.4 2,-0.5 -0.975 1.3-172.9-130.9 113.8 9.5 7.5 -26.7 71 118 A P E -H 76 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.941 9.8-178.0-100.7 130.6 11.4 6.5 -23.6 72 119 A Y - 0 0 62 3,-3.3 -36,-0.0 -2,-0.5 37,-0.0 -0.121 54.9 -58.0-102.9-153.6 9.3 5.2 -20.7 73 120 A T S S- 0 0 101 1,-0.1 3,-0.1 -2,-0.1 151,-0.0 0.935 125.0 -19.2 -59.4 -44.9 10.5 4.0 -17.2 74 121 A Q S S+ 0 0 140 34,-0.1 2,-0.1 1,-0.0 -1,-0.1 0.658 124.9 65.0-127.8 -40.4 12.8 1.4 -18.7 75 122 A G - 0 0 9 33,-0.1 -3,-3.3 34,-0.1 2,-0.3 -0.396 55.3-178.1 -80.5 165.6 11.9 0.5 -22.3 76 123 A K E -HI 71 107A 82 31,-2.1 31,-3.0 -5,-0.2 2,-0.3 -0.992 6.6-171.1-155.2 164.1 12.0 2.8 -25.3 77 124 A W E -HI 70 106A 2 -7,-2.0 -7,-2.3 -2,-0.3 2,-0.3 -0.959 8.3-153.5-151.2 160.3 11.3 2.8 -29.1 78 125 A E E +HI 69 105A 92 27,-2.6 26,-2.2 -2,-0.3 27,-1.9 -0.977 27.9 136.9-136.3 151.1 11.7 4.8 -32.1 79 126 A G E -HI 68 103A 9 -11,-2.6 -11,-2.0 -2,-0.3 2,-0.4 -0.927 46.2 -75.3-165.1-163.5 9.7 5.0 -35.3 80 127 A E E -HI 67 102A 48 22,-1.7 22,-2.9 -2,-0.3 2,-0.2 -0.945 38.3-128.3-120.8 136.3 8.0 6.9 -38.0 81 128 A L E + I 0 101A 5 -15,-3.2 -17,-2.1 -2,-0.4 -16,-0.5 -0.560 41.6 135.3 -83.1 147.0 4.8 8.9 -37.7 82 129 A G E -HI 63 100A 0 18,-1.5 18,-2.8 -19,-0.3 2,-0.3 -0.871 42.4-113.0-162.0-172.0 1.8 8.5 -40.0 83 130 A T E +HI 62 99A 19 -21,-2.4 -21,-2.6 16,-0.3 2,-0.3 -0.939 34.1 157.9-129.5 156.3 -1.9 8.3 -39.9 84 131 A D E - I 0 98A 0 14,-1.8 14,-2.9 -2,-0.3 2,-0.3 -0.965 46.5 -76.2-164.4 171.7 -4.3 5.4 -40.7 85 132 A L E - I 0 97A 48 -2,-0.3 -63,-1.7 12,-0.2 2,-0.4 -0.592 47.3-170.4 -78.6 136.5 -7.8 4.0 -40.1 86 133 A V E +DI 21 96A 2 10,-2.8 10,-2.7 -2,-0.3 2,-0.3 -0.988 8.2 178.8-132.3 138.5 -8.2 2.3 -36.7 87 134 A S E -DI 20 95A 25 -67,-2.2 -67,-2.5 -2,-0.4 8,-0.1 -0.917 23.7-145.3-134.8 161.7 -11.0 0.2 -35.2 88 135 A I > - 0 0 13 4,-0.5 3,-2.5 6,-0.5 -69,-0.2 -0.923 13.3-162.2-126.1 96.8 -11.6 -1.7 -31.9 89 136 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.897 92.9 38.0 -56.4 -37.6 -13.7 -4.8 -32.9 90 137 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.069 116.1 61.5 -98.9 23.6 -14.8 -5.3 -29.3 91 138 A G S < S- 0 0 5 -3,-2.5 -89,-0.1 1,-0.4 77,-0.1 -0.240 106.8 -23.2-117.7-148.1 -15.2 -1.6 -28.5 92 139 A P - 0 0 20 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.322 68.8-111.6 -64.8 150.0 -17.5 1.1 -30.0 93 140 A N S S+ 0 0 159 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.533 79.4 104.0 -90.8 71.2 -18.6 0.4 -33.5 94 141 A V - 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