==== 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 4DPI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.LINDBERG,N.BORKAKOTI,D.DERBYSHIRE . 373 3 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16628.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.2 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 30.3 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 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.0 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 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 5 2 3 2 5 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 0 114 0, 0.0 3,-1.5 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 -27.5 21.7 -1.2 23.8 2 48 A V G >4 + 0 0 122 1,-0.3 3,-0.9 2,-0.2 168,-0.0 0.856 360.0 62.4 -50.9 -37.0 22.4 -5.0 23.3 3 49 A E G 34 S+ 0 0 154 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.788 104.4 48.8 -60.1 -25.7 20.5 -5.5 26.6 4 50 A M G X4 S+ 0 0 9 -3,-1.5 3,-1.4 162,-0.1 160,-0.6 0.614 83.3 113.2 -88.9 -15.7 17.4 -4.0 24.9 5 51 A V T << S+ 0 0 51 -3,-0.9 158,-0.1 -4,-0.7 -3,-0.0 -0.309 85.9 9.9 -60.9 136.6 17.5 -6.1 21.8 6 52 A D T 3 S+ 0 0 90 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.788 84.2 135.4 62.0 30.6 14.6 -8.6 21.5 7 53 A N < + 0 0 16 -3,-1.4 12,-0.5 84,-0.1 2,-0.3 0.459 49.4 82.4 -83.5 -1.7 12.8 -6.9 24.4 8 54 A L E +AB 18 162A 0 154,-2.5 154,-1.1 10,-0.1 2,-0.3 -0.832 53.1 175.6-103.5 145.7 9.4 -6.9 22.5 9 55 A R E +AB 17 161A 120 8,-2.0 8,-3.0 -2,-0.3 152,-0.3 -0.871 5.4 159.1-131.6 170.3 6.9 -9.9 22.2 10 56 A G E -A 16 0A 10 150,-1.3 2,-0.4 -2,-0.3 6,-0.2 -0.956 39.0-109.5-173.3 164.2 3.4 -10.3 20.7 11 57 A K E >> -A 15 0A 87 4,-0.5 3,-2.9 104,-0.3 4,-0.7 -0.873 61.5 -84.5 -95.5 142.8 0.8 -12.7 19.4 12 58 A S T 34 S- 0 0 44 -2,-0.4 288,-0.1 1,-0.3 -1,-0.1 -0.248 113.3 -2.2 -49.3 128.5 0.3 -12.4 15.6 13 59 A G T 34 S+ 0 0 38 1,-0.1 -1,-0.3 286,-0.1 209,-0.1 0.535 113.9 93.1 69.0 11.0 -2.1 -9.5 15.0 14 60 A Q T <4 S- 0 0 56 -3,-2.9 -2,-0.2 1,-0.2 98,-0.1 0.532 92.6 -78.8-119.8 -6.1 -2.7 -8.8 18.7 15 61 A G E < -A 11 0A 22 -4,-0.7 -4,-0.5 2,-0.0 2,-0.4 -0.059 33.7 -99.8 123.2 142.5 -0.1 -6.1 19.6 16 62 A Y E -A 10 0A 12 203,-0.4 17,-2.7 17,-0.3 2,-0.3 -0.780 44.6-175.6 -89.9 133.6 3.6 -5.6 20.5 17 63 A Y E -AC 9 32A 23 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.921 19.0-153.5-136.4 153.4 4.4 -5.3 24.2 18 64 A V E -AC 8 31A 1 13,-2.7 13,-2.7 -2,-0.3 2,-0.3 -0.901 30.7-109.5-117.2 150.8 7.4 -4.7 26.5 19 65 A E E + C 0 30A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.645 43.9 168.6 -81.6 140.1 7.7 -5.9 30.1 20 66 A M E - C 0 29A 1 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.904 25.8-137.9-135.4 163.2 7.5 -3.1 32.7 21 67 A T E -DC 88 28A 15 67,-2.2 67,-1.8 -2,-0.3 2,-0.4 -0.969 16.5-168.7-116.5 148.8 7.2 -3.0 36.5 22 68 A V E > +DC 87 27A 1 5,-2.2 5,-2.2 -2,-0.4 65,-0.2 -0.994 45.7 9.0-131.9 140.1 4.9 -0.5 38.4 23 69 A G T 5S- 0 0 5 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 -0.055 89.8 -49.0 90.9 171.8 4.8 0.3 42.1 24 70 A S T 5S+ 0 0 27 1,-0.1 36,-2.3 2,-0.1 37,-0.4 -0.981 130.5 31.4-126.9 115.2 6.9 -0.5 45.2 25 71 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.602 121.0-100.9 -69.2 159.6 7.6 -3.5 45.5 26 72 A P T 5 - 0 0 93 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.222 31.3-157.8 -62.6 131.8 7.6 -3.9 41.6 27 73 A Q E < -C 22 0A 29 -5,-2.2 -5,-2.2 -4,-0.1 2,-0.3 -0.960 18.7-134.0-107.9 120.9 4.6 -5.4 40.0 28 74 A T E +C 21 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.601 32.9 164.9 -79.0 128.1 5.4 -7.0 36.6 29 75 A L E -C 20 0A 3 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.5 -0.981 36.1-125.1-138.3 149.2 3.0 -6.2 33.6 30 76 A N E -C 19 0A 24 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.874 32.5-160.6 -94.5 132.1 3.3 -6.5 29.9 31 77 A I E -Ce 18 119A 0 -13,-2.7 -13,-2.7 -2,-0.5 89,-0.3 -0.960 16.8-123.5-127.9 124.9 2.5 -3.2 28.2 32 78 A L E -Ce 17 120A 13 87,-3.0 89,-3.2 -2,-0.5 2,-0.6 -0.427 24.7-130.5 -64.4 127.9 1.5 -2.5 24.6 33 79 A V E + e 0 121A 2 -17,-2.7 2,-0.5 -2,-0.2 -17,-0.3 -0.727 33.1 177.8 -86.2 114.0 3.9 -0.1 22.8 34 80 A D E > + e 0 122A 7 87,-2.5 89,-2.6 -2,-0.6 3,-0.9 -0.876 25.4 174.9-127.7 99.9 1.7 2.6 21.2 35 81 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.518 79.5 73.9 -76.4 -1.9 3.2 5.6 19.3 36 82 A G T 3 S+ 0 0 10 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.337 102.5 27.9 -93.7 4.5 -0.4 6.5 18.4 37 83 A S < - 0 0 11 -3,-0.9 87,-2.6 84,-0.2 92,-0.1 -0.911 62.0-139.2-156.2 178.0 -1.3 7.9 21.8 38 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.227 62.9 101.1-135.8 17.0 0.2 9.5 24.9 39 85 A N - 0 0 5 98,-0.1 83,-0.9 89,-0.1 2,-0.6 -0.890 56.1-146.8-106.5 134.7 -1.4 8.0 28.0 40 86 A F E +F 121 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.902 35.5 164.6 -92.5 119.0 0.3 5.3 30.2 41 87 A A E -Fg 120 102A 0 79,-2.4 79,-2.8 -2,-0.6 2,-0.4 -0.989 18.3-168.6-140.7 143.9 -2.6 3.1 31.5 42 88 A V E -Fg 119 103A 0 60,-2.7 62,-2.9 -2,-0.3 77,-0.3 -0.998 35.6 -99.3-135.8 143.0 -2.8 -0.4 33.1 43 89 A G E + g 0 104A 1 75,-3.2 11,-3.3 -2,-0.4 62,-0.1 -0.332 41.5 174.8 -47.7 133.6 -5.5 -2.8 33.9 44 90 A A + 0 0 8 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.152 57.5 38.9-139.0 19.1 -6.1 -2.3 37.6 45 91 A A S S- 0 0 31 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.958 100.0 -67.4-158.9 165.3 -9.1 -4.5 38.3 46 92 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.206 49.7 171.6 -62.9 146.1 -10.2 -8.0 37.2 47 93 A H > - 0 0 55 3,-0.4 3,-2.2 -4,-0.1 5,-0.0 -0.959 43.0-118.3-150.9 142.0 -11.2 -8.5 33.5 48 94 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.739 116.1 45.3 -55.1 -23.6 -12.0 -11.8 31.7 49 95 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.383 95.8 89.0-101.7 2.9 -9.0 -11.1 29.4 50 96 A L < - 0 0 18 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.900 48.7-171.3-105.9 128.5 -6.4 -10.1 32.0 51 97 A H S S+ 0 0 148 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.591 80.0 4.7 -87.9 -15.3 -4.2 -12.6 33.7 52 98 A R - 0 0 86 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.981 66.5-167.5-160.4 166.5 -3.0 -10.0 36.0 53 99 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.983 36.3 -81.6-158.7 159.9 -3.5 -6.3 36.9 54 100 A Y - 0 0 1 -11,-3.3 2,-0.8 -2,-0.3 -31,-0.1 -0.538 34.3-159.6 -68.0 122.8 -2.1 -3.4 38.9 55 101 A Q > - 0 0 66 -2,-0.3 3,-1.6 1,-0.1 4,-0.3 -0.850 6.6-173.2-104.7 98.2 -3.0 -3.6 42.6 56 102 A R G > S+ 0 0 61 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.803 79.7 64.8 -60.5 -31.2 -2.6 0.0 43.9 57 103 A Q G 3 S+ 0 0 145 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.670 98.4 55.3 -70.4 -17.1 -3.1 -1.0 47.5 58 104 A L G < S+ 0 0 101 -3,-1.6 2,-0.6 1,-0.0 -1,-0.2 0.453 92.2 85.6 -87.6 -4.0 0.1 -3.1 47.5 59 105 A S X - 0 0 10 -3,-1.4 3,-0.8 -4,-0.3 -36,-0.1 -0.866 54.3-170.5-107.8 116.3 2.3 -0.1 46.3 60 106 A S T 3 S+ 0 0 106 -36,-2.3 -1,-0.1 -2,-0.6 -4,-0.0 0.688 89.2 55.0 -76.0 -16.3 3.6 2.1 49.0 61 107 A T T 3 S+ 0 0 32 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.541 78.5 116.8 -95.0 -3.8 4.8 4.6 46.4 62 108 A Y < - 0 0 47 -3,-0.8 2,-0.5 -6,-0.3 23,-0.2 -0.372 45.3-166.9 -62.3 133.5 1.4 5.0 44.7 63 109 A R E -H 84 0A 154 21,-2.8 21,-2.3 -2,-0.1 2,-0.3 -0.982 15.9-136.2-123.7 121.4 -0.0 8.6 44.9 64 110 A D E -H 83 0A 67 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.578 8.3-161.7 -72.4 131.3 -3.7 9.2 44.0 65 111 A L E - 0 0 58 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.478 30.7-131.3 -91.7 -5.6 -4.2 12.3 41.8 66 112 A R E + 0 0 220 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.906 68.5 111.7 59.5 44.3 -8.0 12.4 42.6 67 113 A K E - 0 0 105 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.980 58.4-138.4-149.6 134.9 -9.0 12.7 39.0 68 114 A G E -H 81 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.459 17.6-162.6 -89.2 165.2 -10.9 10.4 36.6 69 115 A V E -H 80 0A 11 11,-2.0 11,-2.1 -2,-0.1 2,-0.4 -0.989 8.8-165.0-151.6 138.1 -9.9 9.9 32.9 70 116 A Y E -H 79 0A 118 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 6.5-171.7-128.2 123.9 -11.7 8.5 29.9 71 117 A V E -H 78 0A 7 7,-2.7 7,-2.1 -2,-0.4 2,-0.6 -0.951 3.1-172.9-124.3 112.0 -9.9 7.5 26.7 72 118 A P E -H 77 0A 61 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.904 11.6-173.9-101.1 117.4 -11.8 6.5 23.5 73 119 A Y - 0 0 56 3,-2.6 3,-0.2 -2,-0.6 -36,-0.0 -0.280 45.5 -91.2 -91.1-174.6 -9.5 5.3 20.8 74 120 A T S S+ 0 0 106 1,-0.3 2,-0.5 -2,-0.1 -1,-0.1 0.953 123.1 22.3 -61.2 -45.0 -10.5 4.4 17.1 75 121 A Q S S+ 0 0 147 1,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.981 127.5 2.8-121.3 125.2 -11.1 0.8 18.4 76 122 A G - 0 0 15 -2,-0.5 -3,-2.6 -3,-0.2 2,-0.3 0.178 59.2-148.9 88.4 156.4 -11.7 0.3 22.1 77 123 A K E -HI 72 108A 87 31,-2.0 31,-2.7 -5,-0.2 2,-0.3 -0.993 9.7-175.1-158.7 158.4 -12.0 2.6 25.1 78 124 A W E -HI 71 107A 2 -7,-2.1 -7,-2.7 -2,-0.3 2,-0.3 -0.959 7.4-158.8-150.1 165.9 -11.3 2.6 28.8 79 125 A E E +HI 70 106A 78 27,-2.3 26,-2.4 -2,-0.3 27,-1.6 -0.972 26.6 129.1-142.2 158.1 -11.8 4.8 31.9 80 126 A G E -HI 69 104A 8 -11,-2.1 -11,-2.0 -2,-0.3 2,-0.4 -0.960 50.1 -62.8 179.9-159.2 -10.1 4.9 35.3 81 127 A E E -HI 68 103A 48 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.889 39.5-127.8-122.0 137.3 -8.4 6.9 37.9 82 128 A L E + I 0 102A 3 -15,-2.9 -17,-2.4 -2,-0.4 -16,-0.5 -0.562 41.6 134.8 -82.6 146.1 -5.1 8.9 37.6 83 129 A G E -HI 64 101A 0 18,-1.6 18,-2.8 -19,-0.3 2,-0.3 -0.907 42.4-111.7-163.9-170.2 -2.2 8.7 40.0 84 130 A T E +HI 63 100A 20 -21,-2.3 -21,-2.8 -2,-0.3 2,-0.3 -0.955 33.6 157.7-135.8 152.9 1.5 8.4 39.9 85 131 A D E - I 0 99A 0 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.967 46.0 -76.7-162.6 169.1 4.0 5.6 40.8 86 132 A L E - I 0 98A 48 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.577 47.7-172.1 -75.2 138.9 7.5 4.3 40.2 87 133 A V E +DI 22 97A 2 10,-2.9 10,-2.8 -2,-0.3 2,-0.3 -0.992 8.7 176.4-134.7 138.0 8.0 2.6 36.9 88 134 A S E -DI 21 96A 24 -67,-1.8 -67,-2.2 -2,-0.4 8,-0.1 -0.935 26.1-139.0-134.8 163.2 10.9 0.7 35.4 89 135 A I > - 0 0 9 6,-0.5 3,-2.2 4,-0.5 6,-0.2 -0.929 13.2-159.9-118.4 101.0 11.6 -1.3 32.2 90 136 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 -70,-0.1 0.888 95.9 34.0 -51.0 -41.1 13.6 -4.5 33.2 91 137 A H T 3 S+ 0 0 105 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.193 115.8 69.7-108.1 39.0 14.9 -4.9 29.6 92 138 A G S < S- 0 0 5 -3,-2.2 73,-0.0 1,-0.4 -89,-0.0 -0.351 103.7 -32.3-123.5-152.4 15.2 -1.1 29.0 93 139 A P - 0 0 23 0, 0.0 2,-1.7 0, 0.0 -4,-0.5 -0.306 67.2-104.6 -64.5 159.1 17.5 1.5 30.4 94 140 A N S S+ 0 0 160 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.479 82.0 102.9 -83.2 70.5 18.7 1.0 34.0 95 141 A V - 0 0 43 -2,-1.7 -6,-0.5 -6,-0.2 2,-0.4 -0.955 56.9-144.3-147.2 163.7 16.5 3.6 35.7 96 142 A T E - 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