==== 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 30-APR-12 4EXG . 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) . 16578.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 68.7 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 . 113 30.0 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 . 4 1.1 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 . 47 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.6 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 . 1 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 0 107 0, 0.0 3,-1.1 0, 0.0 172,-0.0 0.000 360.0 360.0 360.0 164.3 -22.4 -5.2 -23.7 2 49 A E T 3 + 0 0 157 1,-0.2 0, 0.0 89,-0.1 0, 0.0 0.491 360.0 68.9 -66.2 -1.8 -20.0 -6.6 -26.4 3 50 A M T > S+ 0 0 27 163,-0.1 3,-1.3 2,-0.0 164,-0.5 0.720 74.1 102.7 -88.6 -25.2 -17.4 -4.5 -24.7 4 51 A V T < S+ 0 0 57 -3,-1.1 162,-0.1 1,-0.2 164,-0.0 -0.337 90.5 11.1 -58.9 135.5 -17.3 -6.5 -21.4 5 52 A D T 3 S+ 0 0 82 149,-0.1 -1,-0.2 1,-0.1 161,-0.2 0.803 82.3 134.2 70.2 30.4 -14.3 -8.8 -21.2 6 53 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.276 51.6 80.9 -91.4 5.9 -12.5 -7.3 -24.2 7 54 A L E +AB 17 165A 0 158,-2.0 158,-1.3 10,-0.1 2,-0.3 -0.906 51.5 172.7-110.1 145.7 -9.1 -7.1 -22.3 8 55 A R E +AB 16 164A 100 8,-2.2 8,-2.8 -2,-0.4 2,-0.3 -0.886 8.3 150.6-137.0 170.3 -6.6 -9.9 -21.8 9 56 A G E -AB 15 163A 1 154,-1.5 154,-2.4 -2,-0.3 2,-0.4 -0.975 41.2-107.0-175.9 173.8 -3.1 -10.0 -20.4 10 57 A K E > - B 0 162A 79 4,-0.7 3,-2.5 -2,-0.3 4,-0.3 -0.980 56.6 -89.9-112.2 144.5 -0.3 -11.9 -18.6 11 58 A S T 3 S+ 0 0 22 150,-2.2 292,-0.1 -2,-0.4 214,-0.0 -0.137 111.3 8.5 -52.1 138.2 0.4 -10.9 -15.1 12 59 A G T 3 S+ 0 0 28 1,-0.1 -1,-0.3 213,-0.1 213,-0.2 0.464 113.2 85.7 70.9 -1.6 3.0 -8.1 -14.8 13 60 A Q S < S- 0 0 57 -3,-2.5 -2,-0.2 1,-0.3 -1,-0.1 0.324 96.1-104.7-117.3 10.3 3.0 -7.6 -18.6 14 61 A G - 0 0 13 -4,-0.3 -4,-0.7 17,-0.1 2,-0.4 -0.049 31.7 -87.2 92.5 165.5 0.1 -5.2 -19.1 15 62 A Y E -A 9 0A 8 207,-0.3 17,-2.9 17,-0.3 2,-0.3 -0.922 42.5-162.1-113.9 143.5 -3.5 -5.6 -20.4 16 63 A Y E -AC 8 31A 20 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.4 -0.904 12.5-152.8-131.6 153.7 -4.3 -5.4 -24.1 17 64 A V E -AC 7 30A 1 13,-2.4 13,-2.5 -2,-0.3 2,-0.3 -0.920 31.7-109.3-118.3 144.7 -7.3 -4.8 -26.4 18 65 A E E + C 0 29A 67 -12,-0.6 72,-0.4 -2,-0.4 2,-0.3 -0.559 45.3 172.0 -75.7 135.3 -7.7 -6.1 -29.9 19 66 A M E - C 0 28A 0 9,-3.1 9,-2.8 -2,-0.3 2,-0.4 -0.919 24.6-139.0-130.7 165.2 -7.5 -3.4 -32.5 20 67 A T E -DC 87 27A 14 67,-2.3 67,-2.1 -2,-0.3 2,-0.4 -0.985 16.3-174.0-119.8 145.0 -7.3 -3.1 -36.3 21 68 A V E > +DC 86 26A 0 5,-2.1 5,-2.9 -2,-0.4 65,-0.2 -0.955 47.5 14.8-127.0 150.3 -5.2 -0.7 -38.2 22 69 A G T 5S- 0 0 4 63,-1.9 4,-0.1 -2,-0.4 36,-0.1 0.036 87.4 -64.3 86.0 173.0 -5.1 -0.1 -42.0 23 70 A S T 5S+ 0 0 46 2,-0.1 36,-2.1 1,-0.1 37,-0.5 -0.901 129.1 39.3-143.5 115.5 -7.5 -1.0 -44.8 24 71 A P T 5S- 0 0 92 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.508 122.1-108.0 -71.2 154.9 -7.8 -3.9 -45.4 25 72 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.339 27.4-154.6 -68.6 138.4 -7.7 -4.2 -41.5 26 73 A Q E < -C 21 0A 30 -5,-2.9 -5,-2.1 -4,-0.1 2,-0.3 -0.956 16.8-132.8-110.1 123.4 -4.7 -5.7 -39.8 27 74 A T E +C 20 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.536 34.3 162.5 -80.8 131.1 -5.4 -7.2 -36.4 28 75 A L E -C 19 0A 2 -9,-2.8 -9,-3.1 -2,-0.3 2,-0.4 -0.992 36.6-125.4-143.6 151.0 -3.1 -6.4 -33.6 29 76 A N E -C 18 0A 14 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.864 31.9-160.6 -97.1 136.6 -3.2 -6.6 -29.8 30 77 A I E -Ce 17 118A 0 -13,-2.5 -13,-2.4 -2,-0.4 89,-0.3 -0.962 17.0-121.9-132.8 126.9 -2.5 -3.3 -28.1 31 78 A L E -Ce 16 119A 11 87,-3.1 89,-4.1 -2,-0.5 2,-0.9 -0.379 25.5-130.7 -63.0 131.8 -1.4 -2.4 -24.6 32 79 A V E + e 0 120A 2 -17,-2.9 2,-0.7 87,-0.2 -17,-0.3 -0.769 32.6 179.8 -95.9 102.7 -3.8 -0.1 -22.8 33 80 A D E > + e 0 121A 8 87,-2.9 89,-3.2 -2,-0.9 3,-0.9 -0.850 26.7 172.3-117.6 99.8 -1.7 2.6 -21.3 34 81 A T T 3 S+ 0 0 0 -2,-0.7 158,-0.6 1,-0.2 186,-0.2 0.536 80.2 71.2 -73.7 -6.2 -3.2 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 0.170 102.7 29.6 -93.5 13.4 0.3 6.5 -18.4 36 83 A S < - 0 0 11 -3,-0.9 87,-3.0 84,-0.1 92,-0.1 -0.947 62.8-139.1-159.0 176.4 1.3 7.8 -21.9 37 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.275 63.0 100.6-136.3 13.7 -0.3 9.4 -24.9 38 85 A N - 0 0 5 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.889 55.9-146.8-102.7 141.1 1.2 7.9 -28.1 39 86 A F E +F 120 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.922 35.2 162.8-103.0 115.3 -0.4 5.2 -30.2 40 87 A A E -Fg 119 101A 0 79,-2.3 79,-2.9 -2,-0.6 2,-0.4 -1.000 18.0-170.8-140.3 142.1 2.5 3.0 -31.5 41 88 A V E -Fg 118 102A 0 60,-2.7 62,-2.9 -2,-0.3 77,-0.3 -0.973 37.5 -96.5-135.3 143.4 2.6 -0.4 -33.1 42 89 A G E + g 0 103A 0 75,-3.3 11,-2.9 -2,-0.4 62,-0.1 -0.387 42.3 174.8 -49.8 135.3 5.4 -2.8 -34.0 43 90 A A + 0 0 9 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.167 58.5 41.5-137.2 11.4 6.0 -2.2 -37.7 44 91 A A S S- 0 0 32 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.943 99.5 -75.0-148.3 158.9 9.0 -4.3 -38.5 45 92 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.234 49.4 171.9 -54.9 148.8 10.0 -7.9 -37.4 46 93 A H > - 0 0 54 3,-0.3 3,-1.9 1,-0.1 59,-0.0 -0.970 43.9-112.9-155.8 147.3 11.3 -8.4 -33.8 47 94 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.826 117.3 44.4 -54.2 -34.4 12.0 -11.6 -31.9 48 95 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.449 93.3 95.9 -94.6 2.0 9.2 -11.0 -29.6 49 96 A L < - 0 0 20 -3,-1.9 -3,-0.3 1,-0.1 3,-0.1 -0.821 48.7-169.5 -98.6 128.3 6.5 -10.0 -32.1 50 97 A H S S- 0 0 128 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.721 79.4 -10.4 -76.6 -26.6 4.1 -12.5 -33.5 51 98 A R - 0 0 85 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.936 66.8-158.5-164.9 171.6 3.0 -10.0 -36.1 52 99 A Y - 0 0 74 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.982 33.8 -79.5-165.5 159.4 3.3 -6.3 -37.0 53 100 A Y - 0 0 0 -11,-2.9 2,-0.7 -2,-0.3 3,-0.1 -0.553 34.5-160.9 -68.9 117.1 1.8 -3.4 -39.0 54 101 A Q > - 0 0 88 -2,-0.4 3,-1.7 1,-0.1 4,-0.2 -0.874 7.1-174.8-102.7 97.3 2.6 -3.6 -42.7 55 102 A R G > S+ 0 0 62 -2,-0.7 3,-1.7 1,-0.3 6,-0.3 0.793 79.4 66.6 -62.8 -35.1 2.1 -0.0 -44.0 56 103 A Q G 3 S+ 0 0 200 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.682 99.6 53.8 -60.2 -21.1 2.8 -1.1 -47.6 57 104 A L G < S+ 0 0 100 -3,-1.7 2,-0.6 1,-0.1 -1,-0.3 0.422 92.1 84.1 -93.1 0.6 -0.4 -3.2 -47.4 58 105 A S X - 0 0 10 -3,-1.7 3,-0.7 -4,-0.2 -36,-0.1 -0.926 53.4-169.3-111.6 122.7 -2.7 -0.4 -46.3 59 106 A S T 3 S+ 0 0 106 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.584 90.4 55.3 -85.3 -8.7 -4.2 1.9 -48.9 60 107 A T T 3 S+ 0 0 29 -37,-0.5 -1,-0.2 -36,-0.1 23,-0.1 0.547 80.1 117.0-100.9 -6.7 -5.4 4.3 -46.3 61 108 A Y < - 0 0 44 -3,-0.7 2,-0.5 -6,-0.3 23,-0.2 -0.342 44.8-169.1 -60.6 133.7 -1.9 4.7 -44.7 62 109 A R E -H 83 0A 152 21,-2.8 21,-2.6 -2,-0.1 2,-0.4 -0.988 14.9-138.3-127.3 126.2 -0.6 8.3 -44.9 63 110 A D E -H 82 0A 67 -2,-0.5 19,-0.3 19,-0.2 18,-0.1 -0.633 8.6-163.2 -84.0 133.2 3.0 9.0 -44.1 64 111 A L E - 0 0 54 17,-2.8 18,-0.2 -2,-0.4 -1,-0.1 0.497 31.7-131.0 -92.8 -3.0 3.7 12.2 -42.0 65 112 A R E + 0 0 222 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.905 68.8 111.8 53.2 53.4 7.5 12.3 -42.9 66 113 A K E - 0 0 103 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.953 59.1-138.0-157.9 128.2 8.5 12.7 -39.3 67 114 A G E -H 80 0A 45 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.494 17.9-162.3 -85.4 160.1 10.3 10.4 -36.9 68 115 A V E -H 79 0A 11 11,-2.2 11,-2.7 -2,-0.2 2,-0.4 -0.987 6.4-164.1-145.0 146.8 9.3 10.0 -33.2 69 116 A Y E -H 78 0A 101 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -1.000 4.4-170.7-134.6 131.2 11.2 8.6 -30.2 70 117 A V E -H 77 0A 10 7,-2.7 7,-2.0 -2,-0.4 2,-0.6 -0.959 2.6-169.6-130.5 113.5 9.5 7.6 -26.9 71 118 A P E -H 76 0A 52 0, 0.0 5,-0.2 0, 0.0 4,-0.1 -0.917 10.7-177.0 -97.7 119.5 11.5 6.7 -23.8 72 119 A Y - 0 0 60 3,-3.0 -36,-0.0 -2,-0.6 37,-0.0 0.037 52.9 -68.2 -90.7-157.9 9.4 5.1 -20.9 73 120 A T S S- 0 0 82 1,-0.1 3,-0.1 -2,-0.0 151,-0.0 0.951 123.5 -12.3 -63.5 -45.6 10.7 4.1 -17.4 74 121 A Q S S+ 0 0 157 34,-0.1 2,-0.1 1,-0.1 35,-0.1 0.724 127.0 56.6-118.8 -51.7 12.9 1.3 -18.8 75 122 A G - 0 0 7 33,-0.2 -3,-3.0 34,-0.1 2,-0.3 -0.375 56.6-176.2 -83.9 162.0 12.0 0.6 -22.5 76 123 A K E -HI 71 107A 78 31,-2.2 31,-2.7 -5,-0.2 2,-0.3 -0.981 5.0-166.5-148.8 166.7 12.0 2.9 -25.5 77 124 A W E -HI 70 106A 2 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.4 -0.966 5.9-156.0-147.8 158.6 11.1 2.8 -29.2 78 125 A E E +HI 69 105A 86 27,-2.7 26,-2.2 -2,-0.3 27,-1.9 -0.981 28.4 134.0-134.3 151.9 11.7 4.9 -32.2 79 126 A G E -HI 68 103A 7 -11,-2.7 -11,-2.2 -2,-0.4 2,-0.4 -0.917 46.5 -72.0-168.1-162.8 9.6 5.0 -35.3 80 127 A E E -HI 67 102A 47 22,-2.0 22,-2.6 -2,-0.3 2,-0.3 -0.937 37.5-130.3-121.3 136.0 7.9 6.9 -38.1 81 128 A L E + I 0 101A 3 -15,-3.0 -17,-2.8 -2,-0.4 -16,-0.5 -0.590 40.6 136.3 -88.4 142.7 4.7 8.9 -37.8 82 129 A G E -HI 63 100A 0 18,-2.0 18,-2.9 -2,-0.3 2,-0.3 -0.877 42.3-112.9-158.6-175.7 1.7 8.5 -40.2 83 130 A T E +HI 62 99A 22 -21,-2.6 -21,-2.8 -2,-0.3 2,-0.3 -0.957 34.7 157.7-126.6 152.7 -2.0 8.2 -40.0 84 131 A D E - I 0 98A 0 14,-2.0 14,-2.9 -2,-0.3 2,-0.3 -0.963 45.3 -78.0-157.9 176.4 -4.4 5.4 -40.8 85 132 A L E - I 0 97A 48 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.629 46.4-170.6 -83.4 139.1 -7.9 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 -0.990 9.2 177.9-136.9 138.4 -8.3 2.3 -36.7 87 134 A S E -DI 20 95A 25 -67,-2.1 -67,-2.3 -2,-0.4 8,-0.1 -0.874 23.6-145.0-132.1 162.3 -11.1 0.2 -35.2 88 135 A I > - 0 0 10 6,-0.5 3,-2.4 4,-0.5 6,-0.2 -0.899 13.7-159.9-128.2 99.7 -11.6 -1.7 -32.0 89 136 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.828 92.8 37.3 -55.7 -36.0 -13.7 -4.8 -32.9 90 137 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.026 115.2 63.2-106.3 31.4 -14.8 -5.3 -29.3 91 138 A G S < S- 0 0 10 -3,-2.4 -89,-0.1 1,-0.4 77,-0.1 -0.311 105.5 -22.7-126.8-151.0 -15.2 -1.6 -28.5 92 139 A P - 0 0 19 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.280 67.6-110.8 -67.5 152.7 -17.5 1.0 -30.0 93 140 A N S S+ 0 0 169 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.502 80.4 100.3 -84.0 70.9 -18.8 0.3 -33.5 94 141 A V - 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