==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-JUL-13 4LXA . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 1135 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46501.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 770 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 3 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 . 126 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 7 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 9 11 8 9 9 11 2 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 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 46 A S > 0 0 116 0, 0.0 3,-1.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 12.5 56.1 -0.5 31.2 2 47 A F G >> + 0 0 66 1,-0.2 3,-2.7 2,-0.2 4,-0.7 0.703 360.0 83.2 -68.6 -18.6 52.4 -0.7 30.6 3 48 A V G >4 S+ 0 0 110 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.792 80.5 65.9 -58.1 -26.7 51.6 0.9 34.0 4 49 A E G <4 S+ 0 0 117 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.587 103.6 46.1 -71.0 -8.9 52.2 4.3 32.4 5 50 A M G X4 S+ 0 0 8 -3,-2.7 3,-1.5 -4,-0.1 161,-0.6 0.508 81.7 114.7-111.0 -9.2 49.1 3.7 30.2 6 51 A V T << S+ 0 0 40 -4,-0.7 159,-0.1 -3,-0.6 -3,-0.0 -0.416 89.2 8.8 -61.3 134.3 46.8 2.5 32.9 7 52 A D T 3 S+ 0 0 98 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.780 85.0 135.2 64.1 30.4 43.9 5.0 33.4 8 53 A N < + 0 0 16 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.398 51.1 81.0 -89.0 5.2 44.9 7.0 30.3 9 54 A L E +AB 19 164A 0 155,-2.4 155,-1.4 10,-0.1 2,-0.3 -0.876 51.4 173.8-111.5 145.0 41.3 7.2 29.1 10 55 A R E +AB 18 163A 124 8,-2.0 8,-3.2 -2,-0.4 2,-0.3 -0.900 9.6 148.6-134.0 166.0 38.5 9.6 30.2 11 56 A G E -AB 17 162A 3 151,-1.6 151,-2.3 -2,-0.3 2,-0.4 -0.984 40.2-107.7-175.2 177.8 35.0 10.2 28.9 12 57 A K > - 0 0 85 4,-0.6 3,-2.8 -2,-0.3 4,-0.1 -0.980 54.1 -88.5-120.1 140.2 31.4 11.2 29.6 13 58 A S T 3 S+ 0 0 43 -2,-0.4 211,-0.0 1,-0.3 146,-0.0 -0.147 114.8 10.2 -47.8 129.8 28.6 8.6 29.5 14 59 A G T 3 S+ 0 0 31 210,-0.1 -1,-0.3 1,-0.1 210,-0.1 0.502 114.1 85.1 79.4 2.9 27.3 8.3 26.0 15 60 A Q S < S- 0 0 42 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.114 91.7-114.1-128.1 22.6 30.1 10.4 24.6 16 61 A G - 0 0 14 -5,-0.1 -4,-0.6 -4,-0.1 2,-0.4 -0.037 31.0 -76.7 81.9 177.7 32.9 8.0 24.0 17 62 A Y E -A 11 0A 8 17,-0.3 17,-3.1 204,-0.2 2,-0.3 -0.977 44.4-165.7-119.8 135.2 36.3 7.5 25.6 18 63 A Y E -AC 10 33A 27 -8,-3.2 -8,-2.0 -2,-0.4 2,-0.3 -0.888 9.7-155.5-124.6 155.1 39.3 9.7 24.7 19 64 A V E -AC 9 32A 2 13,-2.4 13,-2.7 -2,-0.3 2,-0.3 -0.917 29.3-108.1-122.5 149.2 43.0 9.6 25.1 20 65 A E E + C 0 31A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.602 43.9 167.5 -78.8 135.2 45.4 12.6 25.2 21 66 A M E - C 0 30A 1 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.940 24.5-142.7-137.0 162.4 47.7 13.1 22.2 22 67 A T E -DC 89 29A 18 67,-2.4 67,-2.4 -2,-0.3 2,-0.4 -0.994 14.4-169.0-125.4 141.1 50.0 15.7 20.8 23 68 A V E > +DC 88 28A 2 5,-2.2 5,-2.2 -2,-0.4 65,-0.2 -0.957 45.1 7.2-123.7 145.1 50.5 16.6 17.2 24 69 A G T 5S- 0 0 5 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.003 88.8 -47.0 86.8 172.4 53.0 18.9 15.5 25 70 A S T 5S+ 0 0 33 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.971 129.9 32.4-132.2 118.0 56.2 20.7 16.5 26 71 A P T 5S- 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.536 120.0-101.7 -67.8 159.0 56.0 22.3 19.0 27 72 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.234 32.2-158.1 -57.7 126.2 53.4 19.8 20.4 28 73 A Q E < -C 23 0A 29 -5,-2.2 -5,-2.2 -4,-0.1 2,-0.4 -0.941 16.5-134.7-106.2 126.8 49.8 20.7 20.3 29 74 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.633 32.1 162.1 -88.2 131.3 47.6 18.9 22.9 30 75 A L E -C 21 0A 4 -9,-2.6 -9,-2.6 -2,-0.4 2,-0.5 -0.993 36.7-125.4-142.2 148.8 44.3 17.4 21.9 31 76 A N E -C 20 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-0.7 -0.842 32.3-159.9 -92.3 132.4 41.9 14.9 23.3 32 77 A I E -Ce 19 120A 1 -13,-2.7 -13,-2.4 -2,-0.5 89,-0.3 -0.949 16.7-121.6-125.1 126.1 41.1 12.2 20.8 33 78 A L E -Ce 18 121A 14 87,-2.8 89,-3.0 -2,-0.5 2,-0.7 -0.374 25.0-130.5 -62.4 136.0 38.2 9.7 20.7 34 79 A V E + e 0 122A 2 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.822 34.3 176.1 -92.7 113.0 39.2 6.1 20.7 35 80 A D E > + e 0 123A 8 87,-2.3 89,-2.7 -2,-0.7 3,-0.9 -0.899 27.0 175.0-128.8 104.0 37.4 4.3 17.8 36 81 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.478 80.3 72.9 -80.8 0.7 37.9 0.7 16.9 37 82 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.386 101.2 32.5 -96.2 3.3 35.0 1.2 14.4 38 83 A S < - 0 0 10 -3,-0.9 87,-2.8 84,-0.2 92,-0.1 -0.889 62.3-141.5-148.5 177.8 36.9 3.4 11.9 39 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.227 63.3 99.1-136.2 13.4 40.4 3.8 10.5 40 85 A N - 0 0 5 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.887 56.6-147.0-105.5 136.6 41.0 7.5 10.0 41 86 A F E +F 122 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.905 35.8 163.3 -94.0 118.8 42.9 9.8 12.4 42 87 A A E -Fg 121 103A 0 79,-2.2 79,-3.1 -2,-0.6 2,-0.3 -0.998 18.0-171.4-143.0 142.7 41.3 13.2 12.1 43 88 A V E -Fg 120 104A 0 60,-2.1 62,-3.0 -2,-0.3 77,-0.3 -0.973 37.0 -95.9-134.3 146.2 41.3 16.3 14.3 44 89 A G E + g 0 105A 0 75,-3.2 11,-3.2 -2,-0.3 62,-0.1 -0.372 42.4 169.9 -51.9 134.7 39.4 19.6 14.3 45 90 A A + 0 0 10 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 0.205 58.5 49.7-138.2 10.2 41.6 22.1 12.5 46 91 A A S S- 0 0 27 59,-0.4 -1,-0.2 7,-0.1 9,-0.1 -0.973 98.5 -77.9-144.9 156.5 39.2 25.0 12.2 47 92 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.166 50.2 172.4 -55.5 144.9 36.9 26.8 14.7 48 93 A H > - 0 0 57 3,-0.4 3,-1.6 -4,-0.1 5,-0.0 -0.977 43.1-117.5-154.6 145.9 33.7 25.2 15.7 49 94 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.761 117.0 43.8 -57.6 -25.8 31.1 26.0 18.4 50 95 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.472 96.9 89.8 -99.8 -5.2 31.8 22.7 20.2 51 96 A L < - 0 0 19 -3,-1.6 -3,-0.4 1,-0.1 3,-0.1 -0.825 45.8-177.7 -96.7 129.1 35.6 22.9 19.9 52 97 A H S S+ 0 0 162 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.580 79.5 5.5 -94.5 -14.8 37.6 24.6 22.7 53 98 A R - 0 0 90 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.971 69.0-174.5-157.4 164.3 40.8 24.0 20.8 54 99 A Y - 0 0 72 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.979 37.7 -74.6-159.2 170.4 42.0 22.7 17.5 55 100 A Y - 0 0 2 -11,-3.2 2,-0.8 -2,-0.3 -31,-0.1 -0.562 36.7-162.7 -73.8 120.1 44.9 21.7 15.3 56 101 A Q > - 0 0 66 -2,-0.4 3,-1.2 1,-0.2 4,-0.2 -0.857 6.9-175.6-107.3 98.7 46.7 24.7 13.9 57 102 A R G > S+ 0 0 55 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.815 79.2 63.0 -64.9 -32.5 48.8 23.5 11.0 58 103 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.761 100.7 54.5 -65.7 -23.3 50.4 26.9 10.4 59 104 A L G < S+ 0 0 94 -3,-1.2 2,-0.5 -33,-0.0 -1,-0.3 0.421 92.7 84.9 -91.4 -0.0 52.0 26.7 13.9 60 105 A S X - 0 0 10 -3,-1.6 3,-0.6 -4,-0.2 -36,-0.1 -0.915 56.8-165.1-109.0 125.8 53.7 23.3 13.3 61 106 A S T 3 S+ 0 0 102 -36,-2.7 -1,-0.1 -2,-0.5 -4,-0.0 0.674 90.8 52.9 -79.9 -18.6 57.1 23.2 11.6 62 107 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.427 81.1 118.7 -98.6 -0.5 56.8 19.5 10.9 63 108 A Y < - 0 0 55 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.398 43.3-168.5 -62.8 139.0 53.4 19.7 9.2 64 109 A R E -H 85 0A 148 21,-2.2 21,-2.2 -2,-0.1 2,-0.3 -0.995 16.4-134.9-131.5 129.0 53.3 18.5 5.6 65 110 A D E -H 84 0A 68 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.632 8.3-164.0 -78.8 134.3 50.4 19.1 3.2 66 111 A L E - 0 0 72 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.434 30.4-135.9 -94.8 -2.3 49.4 16.0 1.2 67 112 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.876 66.5 111.6 50.9 44.0 47.4 18.3 -1.1 68 113 A K E - 0 0 75 15,-0.5 15,-3.2 489,-0.1 -2,-0.2 -0.991 60.2-133.0-145.1 139.7 44.5 15.9 -1.2 69 114 A G E -H 82 0A 6 487,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.290 22.0-174.4 -83.5 174.4 41.0 16.2 0.3 70 115 A V E -H 81 0A 0 11,-1.7 11,-2.8 34,-0.1 2,-0.3 -0.946 9.2-173.4-165.9 145.9 39.1 13.6 2.3 71 116 A Y E -H 80 0A 18 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.991 8.0-158.0-140.8 150.1 35.7 13.0 3.9 72 117 A V E -H 79 0A 11 7,-2.2 7,-1.5 -2,-0.3 2,-0.7 -0.967 2.1-162.3-131.0 118.7 34.3 10.3 6.2 73 118 A P E -H 78 0A 22 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.889 15.5-173.8 -94.2 110.1 30.5 9.6 6.5 74 119 A Y - 0 0 58 3,-2.6 -36,-0.0 -2,-0.7 37,-0.0 -0.223 47.5 -83.5 -87.1-174.1 29.8 7.6 9.7 75 120 A T S S- 0 0 96 -2,-0.1 3,-0.1 1,-0.1 -1,-0.0 0.908 120.8 -2.0 -61.0 -40.6 26.4 6.2 10.6 76 121 A Q S S+ 0 0 152 1,-0.1 2,-0.1 34,-0.1 35,-0.1 0.767 127.2 47.2-114.3 -55.3 25.3 9.5 11.9 77 122 A G - 0 0 9 34,-0.1 -3,-2.6 -4,-0.1 2,-0.3 -0.356 57.3-176.6 -89.7 168.3 28.0 12.2 11.8 78 123 A K E -HI 73 109A 22 31,-1.5 31,-2.9 -5,-0.2 2,-0.3 -0.987 5.6-174.6-157.5 156.6 30.4 13.2 9.0 79 124 A W E -HI 72 108A 1 -7,-1.5 -7,-2.2 -2,-0.3 2,-0.3 -0.972 8.0-156.1-145.0 161.8 33.3 15.6 8.3 80 125 A E E +HI 71 107A 12 27,-2.9 26,-2.1 -2,-0.3 27,-1.9 -0.964 28.3 129.3-134.0 157.7 35.5 16.7 5.5 81 126 A G E -HI 70 105A 5 -11,-2.8 -11,-1.7 -2,-0.3 2,-0.4 -0.915 49.0 -62.0-174.1-157.3 39.0 18.1 5.4 82 127 A E E -HI 69 104A 58 22,-1.9 22,-2.5 -2,-0.3 -13,-0.2 -0.945 40.1-125.4-122.5 134.4 42.5 18.1 4.0 83 128 A L E + I 0 103A 0 -15,-3.2 -17,-2.3 -2,-0.4 -16,-0.5 -0.443 42.6 137.5 -78.6 146.1 45.1 15.4 4.3 84 129 A G E -HI 65 102A 2 18,-1.3 18,-2.9 -19,-0.3 2,-0.3 -0.943 40.1-117.5-163.4 179.5 48.6 15.9 5.7 85 130 A T E +HI 64 101A 15 -21,-2.2 -21,-2.2 -2,-0.3 2,-0.3 -0.949 31.4 158.1-127.1 156.2 51.2 14.3 7.9 86 131 A D E - I 0 100A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.3 -0.959 46.3 -80.7-159.5 173.3 52.8 15.4 11.2 87 132 A L E - I 0 99A 50 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.633 47.6-168.6 -82.7 141.4 54.6 14.0 14.2 88 133 A V E +DI 23 98A 2 10,-2.7 10,-2.0 -2,-0.3 2,-0.3 -0.988 10.1 178.7-137.7 140.4 52.3 12.5 16.8 89 134 A S E -D 22 0A 29 -67,-2.4 -67,-2.4 -2,-0.4 8,-0.1 -0.940 24.0-142.6-137.1 159.3 52.8 11.3 20.4 90 135 A I > - 0 0 10 4,-0.5 3,-1.3 6,-0.5 6,-0.2 -0.929 13.2-159.9-122.5 103.3 50.7 9.9 23.2 91 136 A P T 3 S+ 0 0 63 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.884 94.4 39.3 -54.5 -46.2 51.9 11.3 26.5 92 137 A H T 3 S+ 0 0 103 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.412 116.2 65.5 -97.1 55.6 50.4 8.5 28.6 93 138 A G S < S- 0 0 3 -3,-1.3 2,-0.1 -2,-0.6 74,-0.1 -0.632 101.5 -27.4-146.4-155.9 51.4 5.9 26.0 94 139 A P - 0 0 23 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.381 65.3-111.1 -66.7 147.5 54.6 4.4 24.5 95 140 A N S S+ 0 0 164 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.378 80.5 107.2 -80.1 65.1 57.6 6.7 24.6 96 141 A V - 0 0 46 -2,-2.4 -6,-0.5 -6,-0.2 2,-0.4 -0.930 56.0-145.5-137.7 161.3 57.7 7.2 20.9 97 142 A T - 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