==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 04-AUG-04 1W51 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.PATEL,L.VUILLARD,A.CLEASBY,C.W.MURRAY,J.YON . 374 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16362.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 67.1 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 . 108 28.9 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 . 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 . 45 12.0 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 . 28 7.5 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 . 3 4 2 2 3 4 0 1 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 . 1 0 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 F >> 0 0 95 0, 0.0 3,-1.9 0, 0.0 4,-1.0 0.000 360.0 360.0 360.0 51.1 66.6 60.6 -17.7 2 0 A V T 34 + 0 0 129 1,-0.3 171,-0.0 2,-0.2 166,-0.0 0.668 360.0 74.0 -54.1 -16.3 70.2 59.5 -18.7 3 1 A E T 34 S+ 0 0 107 1,-0.2 -1,-0.3 3,-0.0 165,-0.0 0.980 107.0 33.0 -48.3 -55.0 71.4 62.1 -16.2 4 2 A M T X4 S+ 0 0 4 -3,-1.9 3,-1.7 165,-0.1 163,-0.5 0.622 91.0 114.7 -84.4 -14.5 70.3 59.7 -13.4 5 3 A V T 3< S+ 0 0 46 -4,-1.0 161,-0.1 1,-0.3 160,-0.0 -0.336 88.9 8.2 -60.4 136.3 71.1 56.4 -15.2 6 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.636 85.3 133.8 70.7 16.6 73.9 54.6 -13.4 7 5 A N < + 0 0 15 -3,-1.7 12,-0.6 84,-0.1 2,-0.4 0.343 49.8 85.2 -80.6 3.2 74.0 57.0 -10.4 8 6 A L E +AB 18 165A 0 157,-2.2 157,-1.3 10,-0.1 2,-0.3 -0.926 53.6 176.8-111.2 134.3 74.1 54.1 -7.8 9 7 A R E +AB 17 164A 96 8,-2.1 8,-3.0 -2,-0.4 2,-0.3 -0.853 10.2 141.6-129.2 164.0 77.3 52.4 -6.7 10 8 A G E -AB 16 163A 0 153,-1.1 153,-1.7 -2,-0.3 2,-0.3 -0.989 39.3-114.9-178.0 174.8 78.0 49.6 -4.1 11 9 A K E > - B 0 162A 67 4,-0.7 3,-2.2 151,-0.3 151,-0.2 -0.946 57.2 -75.1-126.8 158.6 79.9 46.5 -3.1 12 10 A S T 3 S+ 0 0 38 149,-1.7 150,-0.0 -2,-0.3 146,-0.0 -0.243 117.2 2.1 -59.4 124.7 78.4 43.1 -2.5 13 11 A G T 3 S+ 0 0 38 211,-0.1 -1,-0.3 1,-0.1 212,-0.1 0.670 110.8 91.3 73.4 18.2 76.4 43.0 0.8 14 12 A Q S < S- 0 0 43 -3,-2.2 102,-0.2 1,-0.3 -2,-0.1 0.050 88.6-124.2-124.0 21.8 77.2 46.7 1.6 15 13 A G - 0 0 19 -4,-0.1 -4,-0.7 -5,-0.1 2,-0.4 0.077 32.0 -64.4 62.0-175.7 74.0 48.1 -0.1 16 14 A Y E -A 10 0A 8 17,-0.4 17,-3.4 206,-0.4 2,-0.3 -0.911 47.1-165.5-114.6 132.7 73.7 50.8 -2.8 17 15 A Y E -AC 9 32A 17 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.850 8.7-156.6-119.8 151.5 74.6 54.4 -2.4 18 16 A V E -AC 8 31A 2 13,-3.0 13,-3.1 -2,-0.3 2,-0.2 -0.940 26.9-113.9-117.3 147.7 74.0 57.7 -4.3 19 17 A E E + C 0 30A 68 -12,-0.6 2,-0.3 -2,-0.3 72,-0.2 -0.598 42.5 165.4 -75.7 137.8 76.2 60.9 -4.2 20 18 A M E - C 0 29A 0 9,-2.1 9,-2.0 -2,-0.2 2,-0.3 -0.877 27.6-134.4-138.4 171.2 74.5 63.9 -2.6 21 19 A T E -DC 88 28A 18 67,-1.9 67,-1.9 -2,-0.3 2,-0.3 -0.980 16.5-165.8-128.5 146.4 75.8 67.3 -1.4 22 20 A V E > +DC 87 27A 0 5,-2.0 5,-2.3 -2,-0.3 65,-0.2 -0.994 47.7 2.2-136.4 137.3 74.9 68.9 1.9 23 21 A G T 5S- 0 0 6 63,-1.5 4,-0.2 -2,-0.3 65,-0.1 0.175 91.6 -45.2 72.9 170.3 75.4 72.5 3.1 24 22 A S T 5S+ 0 0 34 2,-0.2 36,-1.9 -3,-0.0 37,-0.4 -0.974 130.0 30.5-121.6 120.6 76.8 75.6 1.4 25 23 A P T 5S- 0 0 98 0, 0.0 2,-0.4 0, 0.0 36,-0.1 0.663 120.0 -98.8 -64.9 176.7 79.3 75.3 -0.1 26 24 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.532 29.3-158.2 -80.8 122.2 78.5 71.7 -1.0 27 25 A Q E < -C 22 0A 25 -5,-2.3 -5,-2.0 -2,-0.4 2,-0.5 -0.880 20.2-137.4 -85.1 119.6 80.0 68.8 1.0 28 26 A T E +C 21 0A 66 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.693 29.6 171.5 -76.7 125.1 79.9 65.6 -1.1 29 27 A L E -C 20 0A 2 -9,-2.0 -9,-2.1 -2,-0.5 2,-0.7 -0.978 34.2-127.9-132.8 147.8 78.8 62.4 0.7 30 28 A N E -C 19 0A 20 -2,-0.3 88,-2.7 -11,-0.2 89,-1.1 -0.848 33.4-166.3 -92.5 110.5 77.9 58.9 -0.5 31 29 A I E -Ce 18 119A 1 -13,-3.1 -13,-3.0 -2,-0.7 89,-0.3 -0.880 19.3-122.8-108.4 126.7 74.5 58.0 1.0 32 30 A L E -Ce 17 120A 14 87,-2.4 89,-3.4 -2,-0.5 2,-0.6 -0.466 24.0-130.0 -60.8 131.6 73.0 54.5 1.2 33 31 A V E + e 0 121A 0 -17,-3.4 2,-0.4 -2,-0.2 -17,-0.4 -0.764 35.6 172.4 -91.0 119.6 69.6 54.3 -0.6 34 32 A D E > + e 0 122A 8 87,-2.0 89,-2.4 -2,-0.6 3,-0.9 -0.892 29.3 178.1-141.7 101.0 67.1 52.6 1.8 35 33 A T T 3 S+ 0 0 1 -2,-0.4 157,-0.6 1,-0.2 185,-0.2 0.322 80.7 76.8 -81.9 7.9 63.3 52.2 1.3 36 34 A G T 3 S+ 0 0 9 155,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.586 99.7 28.4 -90.7 -11.8 63.3 50.4 4.6 37 35 A S < - 0 0 8 -3,-0.9 87,-2.3 84,-0.2 86,-0.2 -0.792 63.7-138.9-140.5 178.5 63.6 53.4 6.9 38 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.2 100,-0.3 0.358 64.6 98.2-132.0 7.7 62.6 57.2 6.9 39 37 A N - 0 0 5 89,-0.1 83,-1.1 98,-0.1 2,-0.8 -0.806 58.4-146.0-102.7 136.8 65.5 59.2 8.4 40 38 A F E +F 121 0A 9 -2,-0.4 62,-2.0 81,-0.2 2,-0.4 -0.923 36.5 168.5 -96.5 106.6 68.2 61.0 6.4 41 39 A A E -Fg 120 102A 0 79,-2.0 79,-2.3 -2,-0.8 2,-0.4 -0.981 12.1-175.4-126.3 133.3 71.1 60.5 8.8 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-2.9 -2,-0.4 77,-0.2 -0.979 34.7 -99.7-136.5 141.8 74.8 61.2 8.0 43 41 A G E + g 0 104A 1 75,-2.9 11,-3.3 -2,-0.4 62,-0.1 -0.412 37.3 173.9 -55.2 126.9 78.1 60.7 9.8 44 42 A A + 0 0 16 60,-2.0 12,-0.2 9,-0.3 -1,-0.1 0.168 57.9 60.0-122.8 13.8 79.1 64.0 11.4 45 43 A A S S- 0 0 34 59,-0.2 2,-2.2 7,-0.1 9,-0.1 -0.941 94.8 -95.4-142.3 154.5 82.2 62.8 13.3 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.382 47.8 173.3 -78.9 63.3 85.5 61.2 12.4 47 45 A H > - 0 0 58 -2,-2.2 3,-1.4 1,-0.1 59,-0.0 -0.454 40.7-122.2 -57.2 137.5 84.6 57.6 12.9 48 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.620 106.8 61.4 -66.4 -11.5 87.6 55.6 11.6 49 47 A F T 3 S+ 0 0 74 64,-0.1 65,-0.4 65,-0.0 2,-0.3 0.533 89.1 91.6 -87.9 -10.2 85.5 53.6 9.1 50 48 A L < - 0 0 24 -3,-1.4 68,-0.1 1,-0.1 3,-0.1 -0.701 55.8-163.3 -97.1 140.0 84.4 56.7 7.2 51 49 A H S S+ 0 0 116 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.799 83.4 0.6 -80.5 -37.7 86.0 58.2 4.2 52 50 A R - 0 0 84 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.886 64.2-170.6-144.9 170.1 84.1 61.5 4.8 53 51 A Y - 0 0 73 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.979 36.2 -85.4-161.4 158.8 81.6 63.1 7.1 54 52 A Y - 0 0 1 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.603 31.4-164.0 -75.5 120.7 79.3 66.1 7.5 55 53 A Q > - 0 0 62 -2,-0.5 3,-1.3 1,-0.1 4,-0.2 -0.885 3.2-171.9-105.4 97.1 81.1 69.1 9.1 56 54 A R G > S+ 0 0 51 -2,-0.8 3,-1.3 1,-0.3 6,-0.3 0.757 80.3 66.3 -62.6 -30.4 78.3 71.4 10.2 57 55 A Q G 3 S+ 0 0 146 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.754 95.8 58.2 -58.1 -30.8 80.7 74.2 11.1 58 56 A L G < S+ 0 0 102 -3,-1.3 2,-0.5 1,-0.0 -1,-0.2 0.496 93.4 80.7 -80.6 -3.0 81.7 74.5 7.4 59 57 A S X - 0 0 10 -3,-1.3 3,-0.8 -4,-0.2 -36,-0.1 -0.913 53.6-168.2-116.4 123.3 78.1 75.3 6.2 60 58 A S T 3 S+ 0 0 108 -36,-1.9 -1,-0.1 -2,-0.5 -4,-0.0 0.736 90.9 61.9 -71.3 -23.9 76.5 78.7 6.5 61 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 -36,-0.1 -38,-0.1 0.511 78.0 118.3 -84.0 -2.3 73.1 77.1 5.6 62 60 A Y < - 0 0 48 -3,-0.8 2,-0.3 -6,-0.3 23,-0.2 -0.322 40.3-173.3 -66.6 143.7 73.1 74.8 8.8 63 61 A R E -H 84 0A 148 21,-1.9 21,-1.4 -2,-0.0 -2,-0.0 -0.904 15.7-143.6-139.4 108.8 70.3 75.2 11.4 64 62 A D E -H 83 0A 77 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.239 5.6-163.1 -57.1 156.0 70.4 73.3 14.6 65 63 A L E - 0 0 80 17,-1.7 18,-0.2 2,-0.2 -1,-0.1 0.119 31.6-128.2-128.9 11.5 67.1 72.2 15.8 66 64 A R E S+ 0 0 214 16,-0.2 2,-0.3 1,-0.1 17,-0.1 0.809 70.0 114.1 44.0 44.8 68.2 71.5 19.4 67 65 A K E -H 82 0A 102 15,-0.6 15,-3.0 2,-0.0 2,-0.3 -0.990 54.5-142.4-137.0 148.1 66.8 68.0 19.4 68 66 A G E -H 81 0A 52 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.790 14.2-155.5-108.2 155.1 68.6 64.6 19.7 69 67 A V E -H 80 0A 5 11,-2.4 11,-3.0 -2,-0.3 2,-0.4 -0.994 13.4-165.2-135.0 138.1 67.6 61.3 17.9 70 68 A Y E -H 79 0A 125 -2,-0.4 9,-0.2 9,-0.2 7,-0.0 -0.940 12.7-174.3-108.8 134.7 68.1 57.7 18.5 71 69 A V E -H 78 0A 4 7,-2.8 7,-1.7 -2,-0.4 2,-0.6 -0.886 0.2-173.9-130.5 107.7 67.4 55.5 15.4 72 70 A P E -H 77 0A 40 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.890 2.5-169.6 -98.8 123.5 67.6 51.7 15.9 73 71 A Y - 0 0 45 3,-1.1 3,-0.4 -2,-0.6 -36,-0.0 -0.497 43.6-100.5 -87.1 170.8 67.2 49.4 12.9 74 72 A T S S+ 0 0 130 1,-0.3 2,-0.8 -2,-0.2 -1,-0.1 0.988 124.9 31.2 -55.2 -57.8 66.8 45.6 13.2 75 73 A Q S S+ 0 0 167 -3,-0.1 -1,-0.3 35,-0.0 2,-0.2 -0.859 125.2 12.3-101.4 97.1 70.5 45.5 12.4 76 74 A G - 0 0 17 -2,-0.8 -3,-1.1 -3,-0.4 2,-0.3 -0.504 55.8-136.8 131.7 170.6 72.2 48.6 13.8 77 75 A K E +HI 72 108A 42 31,-1.0 31,-2.3 -5,-0.2 2,-0.3 -0.959 14.9 177.2-157.8 136.1 71.9 51.7 16.0 78 76 A W E -HI 71 107A 0 -7,-1.7 -7,-2.8 -2,-0.3 2,-0.3 -0.991 14.6-153.8-140.6 156.6 72.9 55.4 15.8 79 77 A E E +HI 70 106A 86 27,-3.0 26,-2.1 -2,-0.3 27,-1.5 -0.953 29.6 163.2-124.1 140.5 72.5 58.4 18.0 80 78 A G E -HI 69 104A 3 -11,-3.0 -11,-2.4 -2,-0.3 2,-0.4 -0.885 38.3-110.6-154.3 178.1 72.4 61.9 16.4 81 79 A E E -HI 68 103A 78 22,-1.4 22,-2.3 -2,-0.3 2,-0.3 -0.980 36.1-128.0-126.0 123.9 71.6 65.7 16.6 82 80 A L E +HI 67 102A 1 -15,-3.0 -17,-1.7 -2,-0.4 -15,-0.6 -0.567 44.2 133.6 -83.8 134.4 68.8 67.1 14.5 83 81 A G E -HI 64 101A 0 18,-2.1 18,-2.2 -2,-0.3 2,-0.3 -0.749 39.6-123.2-147.2-166.7 69.2 70.1 12.2 84 82 A T E +HI 63 100A 14 -21,-1.4 -21,-1.9 16,-0.2 2,-0.3 -0.947 31.0 150.0-145.3 167.3 68.4 71.2 8.6 85 83 A D E - 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