==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-FEB-12 4DPF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.LINDBERG,N.BORKAKOTI,D.DERBYSHIRE . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16624.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 67.5 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 . 110 29.3 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 0.5 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 . 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 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 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 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 6 2 2 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 47 A F >> 0 0 116 0, 0.0 3,-1.5 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 -13.5 -21.8 -1.4 -24.1 2 48 A V G >4 + 0 0 124 1,-0.3 3,-0.7 2,-0.2 169,-0.0 0.850 360.0 61.0 -58.8 -38.1 -22.4 -5.2 -23.8 3 49 A E G 34 S+ 0 0 152 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.758 105.7 49.8 -55.5 -29.5 -20.5 -5.7 -27.1 4 50 A M G X4 S+ 0 0 13 -3,-1.5 3,-1.2 163,-0.0 161,-0.5 0.644 82.2 111.9 -89.0 -19.1 -17.5 -4.1 -25.2 5 51 A V T << S+ 0 0 53 -4,-0.8 159,-0.1 -3,-0.7 -3,-0.0 -0.316 87.1 9.7 -59.6 136.2 -17.6 -6.2 -22.1 6 52 A D T 3 S+ 0 0 88 149,-0.1 -1,-0.2 1,-0.1 158,-0.2 0.807 81.8 136.7 64.3 32.8 -14.5 -8.6 -21.8 7 53 A N < + 0 0 16 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.361 52.1 80.2 -89.8 5.4 -12.7 -6.9 -24.6 8 54 A L E +AB 18 163A 0 155,-1.9 155,-0.8 10,-0.1 2,-0.3 -0.871 53.2 175.0-109.5 150.4 -9.4 -7.0 -22.7 9 55 A R E +AB 17 162A 139 8,-2.0 8,-2.9 -2,-0.3 153,-0.3 -0.868 3.9 168.0-136.2 166.4 -7.0 -9.9 -22.2 10 56 A G - 0 0 6 151,-1.2 6,-0.2 -2,-0.3 106,-0.1 -0.955 38.6-122.6-162.0 176.2 -3.6 -10.2 -20.5 11 57 A K S S- 0 0 107 4,-0.5 5,-0.1 -2,-0.2 105,-0.0 0.338 73.3 -75.0-107.0 7.5 -1.0 -12.7 -19.1 12 58 A S S S- 0 0 39 3,-0.2 289,-0.1 288,-0.1 146,-0.0 0.651 111.6 -9.2 95.5 107.1 -0.8 -11.6 -15.5 13 59 A G S S+ 0 0 27 1,-0.1 210,-0.1 210,-0.1 3,-0.1 0.673 109.8 105.1 44.0 19.9 1.1 -8.5 -14.8 14 60 A Q S S- 0 0 59 1,-0.2 -1,-0.1 101,-0.1 98,-0.1 0.555 93.9 -92.8 -96.8 -5.5 2.1 -8.7 -18.5 15 61 A G - 0 0 15 2,-0.0 2,-0.5 17,-0.0 -4,-0.5 -0.064 32.4 -92.1 117.3 150.2 -0.3 -5.9 -19.4 16 62 A Y - 0 0 5 204,-0.4 17,-2.7 17,-0.3 2,-0.3 -0.825 45.0-171.1 -95.0 137.6 -3.9 -5.6 -20.5 17 63 A Y E -AC 9 32A 18 -8,-2.9 -8,-2.0 -2,-0.5 2,-0.4 -0.889 15.5-156.9-132.4 153.7 -4.5 -5.5 -24.3 18 64 A V E -AC 8 31A 2 13,-2.2 13,-2.9 -2,-0.3 2,-0.3 -0.936 29.5-111.2-122.3 141.7 -7.4 -4.8 -26.6 19 65 A E E + C 0 30A 68 -12,-0.5 72,-0.5 -2,-0.4 2,-0.3 -0.616 43.7 166.5 -74.4 137.3 -7.6 -6.0 -30.3 20 66 A M E - C 0 29A 1 9,-2.3 9,-2.2 -2,-0.3 2,-0.4 -0.858 27.3-135.8-137.9 166.7 -7.4 -3.2 -32.8 21 67 A T E -DC 88 28A 16 67,-2.4 67,-2.2 -2,-0.3 2,-0.3 -0.977 16.7-169.0-124.7 146.3 -6.9 -3.0 -36.6 22 68 A V E > +DC 87 27A 0 5,-2.0 5,-2.8 -2,-0.4 65,-0.2 -0.968 47.9 12.8-129.0 145.5 -4.5 -0.6 -38.4 23 69 A G T 5S- 0 0 5 63,-1.8 4,-0.1 -2,-0.3 36,-0.1 -0.009 89.0 -56.3 82.8 170.0 -4.3 0.1 -42.2 24 70 A S T 5S+ 0 0 45 1,-0.2 36,-2.2 2,-0.1 37,-0.4 -0.962 129.9 36.0-130.9 116.1 -6.4 -0.7 -45.2 25 71 A P T 5S- 0 0 91 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.575 121.2-104.1 -70.1 159.2 -6.9 -3.5 -45.6 26 72 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.272 30.1-157.5 -63.3 125.6 -7.1 -3.9 -41.7 27 73 A Q E < -C 22 0A 29 -5,-2.8 -5,-2.0 -4,-0.1 2,-0.3 -0.932 17.4-133.4-101.8 122.6 -4.2 -5.5 -40.0 28 74 A T E +C 21 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.604 33.3 164.9 -81.0 129.8 -5.1 -7.1 -36.6 29 75 A L E -C 20 0A 3 -9,-2.2 -9,-2.3 -2,-0.3 2,-0.5 -0.976 36.5-125.2-139.1 147.8 -2.7 -6.3 -33.7 30 76 A N E -C 19 0A 22 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.872 32.1-159.9 -96.5 133.4 -3.2 -6.6 -29.9 31 77 A I E -Ce 18 119A 0 -13,-2.9 -13,-2.2 -2,-0.5 89,-0.3 -0.956 15.6-126.1-126.4 120.6 -2.5 -3.3 -28.2 32 78 A L E -Ce 17 120A 13 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.440 26.3-128.7 -62.1 128.2 -1.6 -2.7 -24.5 33 79 A V E - e 0 121A 2 -17,-2.7 2,-0.5 87,-0.2 -17,-0.3 -0.764 32.3-178.1 -89.8 115.8 -4.0 -0.2 -22.9 34 80 A D E > + e 0 122A 8 87,-2.4 89,-2.9 -2,-0.7 3,-0.9 -0.889 26.6 173.5-127.5 101.3 -1.9 2.5 -21.2 35 81 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.564 80.0 72.8 -80.2 -0.5 -3.4 5.4 -19.3 36 82 A G T 3 S+ 0 0 10 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.280 102.5 28.4 -99.8 6.6 0.2 6.4 -18.3 37 83 A S < - 0 0 11 -3,-0.9 87,-3.6 84,-0.2 92,-0.1 -0.908 61.7-137.8-160.9 176.4 1.2 7.7 -21.7 38 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.338 64.0 98.7-134.3 9.3 -0.1 9.4 -24.8 39 85 A N - 0 0 4 89,-0.1 83,-1.3 98,-0.1 2,-0.6 -0.830 56.3-146.5-101.0 140.7 1.5 7.8 -27.9 40 86 A F E +F 121 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.904 35.0 165.5 -98.7 122.2 -0.1 5.1 -30.1 41 87 A A E -Fg 120 102A 0 79,-2.3 79,-2.9 -2,-0.6 2,-0.3 -1.000 18.0-170.2-141.7 145.6 2.7 2.9 -31.3 42 88 A V E -Fg 119 103A 0 60,-2.4 62,-3.0 -2,-0.4 77,-0.3 -0.986 37.1 -97.2-137.9 143.5 3.0 -0.5 -32.9 43 89 A G E + g 0 104A 1 75,-2.9 11,-3.1 -2,-0.3 62,-0.1 -0.289 42.3 173.8 -45.4 127.9 5.7 -3.0 -33.8 44 90 A A + 0 0 10 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.184 57.4 41.4-133.7 18.5 6.5 -2.3 -37.4 45 91 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.953 99.7 -71.8-157.2 159.2 9.5 -4.5 -38.1 46 92 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.277 49.6 172.8 -64.7 146.5 10.5 -8.0 -37.1 47 93 A H > - 0 0 55 3,-0.3 3,-2.2 1,-0.1 59,-0.0 -0.988 42.0-118.4-152.5 140.2 11.5 -8.6 -33.5 48 94 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.790 115.9 43.6 -59.9 -21.7 12.1 -12.0 -31.7 49 95 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.402 93.8 93.9-102.2 4.9 9.2 -11.4 -29.4 50 96 A L < - 0 0 20 -3,-2.2 -3,-0.3 1,-0.1 3,-0.1 -0.876 49.6-169.8-100.3 126.9 6.7 -10.1 -31.9 51 97 A H S S- 0 0 125 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.726 79.7 -0.0 -79.0 -27.0 4.3 -12.7 -33.5 52 98 A R - 0 0 90 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.980 67.2-162.9-155.7 163.1 3.2 -10.0 -36.0 53 99 A Y - 0 0 78 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.983 34.9 -86.0-153.8 157.1 3.8 -6.4 -36.9 54 100 A Y - 0 0 2 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.519 33.9-158.0 -63.8 123.2 2.4 -3.5 -38.8 55 101 A Q > - 0 0 86 -2,-0.3 3,-1.4 1,-0.2 4,-0.3 -0.885 7.4-173.2-109.4 92.5 3.4 -3.6 -42.6 56 102 A R G > S+ 0 0 63 -2,-0.8 3,-1.8 -12,-0.2 6,-0.2 0.857 79.3 64.2 -56.2 -35.6 3.0 -0.0 -43.8 57 103 A Q G 3 S+ 0 0 201 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.688 99.0 55.2 -63.3 -21.4 3.7 -1.0 -47.4 58 104 A L G < S+ 0 0 104 -3,-1.4 2,-0.6 1,-0.0 -1,-0.3 0.471 92.7 84.2 -88.5 -3.9 0.5 -3.2 -47.5 59 105 A S X - 0 0 9 -3,-1.8 3,-0.7 -4,-0.3 -36,-0.1 -0.907 54.6-168.6-108.6 119.4 -1.8 -0.2 -46.4 60 106 A S T 3 S+ 0 0 106 -36,-2.2 -1,-0.1 -2,-0.6 -4,-0.0 0.690 89.5 56.1 -77.6 -18.2 -3.1 2.1 -49.1 61 107 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.533 78.9 115.2 -91.5 -5.2 -4.3 4.6 -46.3 62 108 A Y < - 0 0 50 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.390 44.6-171.2 -63.4 132.3 -1.0 4.9 -44.7 63 109 A R E -H 84 0A 159 21,-2.5 21,-2.1 -2,-0.1 2,-0.2 -0.983 18.2-135.9-123.2 124.4 0.5 8.5 -44.9 64 110 A D E -H 83 0A 62 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.548 7.4-159.0 -73.5 136.7 4.2 9.1 -43.8 65 111 A L E - 0 0 61 17,-2.4 18,-0.2 2,-0.2 -1,-0.1 0.346 29.1-130.7-100.5 3.8 4.7 12.2 -41.6 66 112 A R E S+ 0 0 219 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.884 71.5 109.0 49.5 50.4 8.5 12.4 -42.2 67 113 A K E - 0 0 102 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.948 57.4-144.6-155.7 127.6 9.3 12.8 -38.5 68 114 A G E -H 81 0A 38 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.385 14.9-157.9 -86.7 172.9 10.9 10.2 -36.2 69 115 A V E -H 80 0A 12 11,-2.2 11,-2.5 -2,-0.1 2,-0.4 -0.982 10.1-162.0-154.3 143.7 10.1 9.8 -32.6 70 116 A Y E -H 79 0A 105 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.989 7.7-173.6-127.3 128.4 11.7 8.3 -29.5 71 117 A V E -H 78 0A 7 7,-2.9 7,-1.8 -2,-0.4 2,-0.6 -0.920 4.3-176.1-128.5 108.5 9.9 7.3 -26.3 72 118 A P E -H 77 0A 46 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.896 10.8-170.5 -98.6 124.5 11.7 6.2 -23.1 73 119 A Y - 0 0 57 3,-2.9 3,-0.2 -2,-0.6 -36,-0.0 -0.277 50.0 -82.4 -92.8-172.4 9.2 5.0 -20.4 74 120 A T S S+ 0 0 100 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.926 125.2 12.6 -56.4 -46.0 10.3 4.3 -16.8 75 121 A Q S S+ 0 0 174 1,-0.0 -1,-0.3 35,-0.0 34,-0.1 -1.000 121.7 28.9-132.6 141.1 11.4 1.0 -18.1 76 122 A G - 0 0 14 -2,-0.4 -3,-2.9 -3,-0.2 2,-0.3 0.175 59.3-149.8 86.4 157.3 11.6 0.2 -21.8 77 123 A K E +HI 72 108A 86 31,-1.6 31,-2.5 -5,-0.3 2,-0.3 -0.980 13.6 176.5-160.3 133.4 12.3 2.4 -24.8 78 124 A W E -HI 71 107A 2 -7,-1.8 -7,-2.9 -2,-0.3 2,-0.3 -0.982 7.6-165.1-145.1 166.5 11.4 2.4 -28.5 79 125 A E E +HI 70 106A 77 27,-2.6 26,-2.4 -2,-0.3 27,-1.6 -0.974 23.2 130.7-144.1 159.2 11.9 4.6 -31.5 80 126 A G E -HI 69 104A 9 -11,-2.5 -11,-2.2 -2,-0.3 2,-0.4 -0.919 49.0 -62.6-178.9-158.2 10.3 4.8 -34.9 81 127 A E E -HI 68 103A 47 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.935 40.3-130.9-126.9 129.5 8.6 6.8 -37.6 82 128 A L E + I 0 102A 5 -15,-2.9 -17,-2.4 -2,-0.4 -15,-0.4 -0.574 41.2 132.0 -79.8 150.9 5.4 8.8 -37.3 83 129 A G E -HI 64 101A 0 18,-1.5 18,-2.8 -19,-0.3 2,-0.3 -0.909 43.4-109.8-169.2-173.5 2.5 8.6 -39.8 84 130 A T E +HI 63 100A 21 -21,-2.1 -21,-2.5 16,-0.3 2,-0.3 -0.937 34.0 155.8-128.0 163.3 -1.3 8.3 -39.9 85 131 A D E - I 0 99A 0 14,-1.8 14,-2.1 -2,-0.3 2,-0.3 -0.953 48.1 -73.1-170.1 170.9 -3.6 5.5 -40.9 86 132 A L E - I 0 98A 51 -2,-0.3 -63,-1.8 12,-0.2 2,-0.4 -0.558 48.8-174.5 -79.6 136.8 -7.1 4.2 -40.3 87 133 A V E +DI 22 97A 1 10,-2.7 10,-2.3 -2,-0.3 2,-0.3 -0.986 6.4 175.8-132.6 140.2 -7.6 2.5 -37.0 88 134 A S E -DI 21 96A 21 -67,-2.2 -67,-2.4 -2,-0.4 8,-0.2 -0.939 26.7-138.3-141.2 167.4 -10.5 0.6 -35.5 89 135 A I > - 0 0 9 6,-0.6 3,-2.1 4,-0.5 6,-0.2 -0.931 12.9-159.9-124.2 96.9 -11.4 -1.4 -32.4 90 136 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.873 94.8 35.6 -50.6 -38.2 -13.4 -4.5 -33.4 91 137 A H T 3 S+ 0 0 99 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.189 115.1 66.3-110.6 40.6 -14.9 -4.9 -29.9 92 138 A G S < S- 0 0 4 -3,-2.1 2,-0.1 1,-0.4 74,-0.0 -0.318 105.5 -27.8-127.5-147.2 -15.1 -1.2 -29.2 93 139 A P - 0 0 21 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.419 69.3-106.8 -72.9 156.3 -17.3 1.4 -30.7 94 140 A N S S+ 0 0 153 -2,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.540 81.1 96.5 -84.3 75.2 -18.3 0.8 -34.3 95 141 A V - 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