==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-FEB-13 4J1C . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15895.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.6 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 . 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 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.8 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 5 4 1 2 5 1 0 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 . 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 57 A R 0 0 262 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 138.7 -6.8 -26.5 17.4 2 58 A G + 0 0 21 172,-0.2 174,-1.4 2,-0.0 175,-0.3 0.313 360.0 75.4 73.0 -5.9 -8.1 -30.1 18.5 3 59 A S + 0 0 92 172,-0.2 172,-0.1 173,-0.1 -1,-0.0 -0.942 40.1 152.9-149.1 112.9 -11.7 -28.9 19.3 4 60 A F >> + 0 0 29 -2,-0.3 3,-2.1 1,-0.1 4,-0.9 -0.424 3.9 164.5-146.1 54.1 -14.4 -28.0 16.7 5 61 A V G >4 S+ 0 0 119 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.811 74.6 62.1 -52.8 -34.2 -17.9 -28.5 18.2 6 62 A E G 34 S+ 0 0 106 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.812 106.5 45.4 -64.4 -27.3 -19.6 -26.5 15.5 7 63 A M G X4 S+ 0 0 2 -3,-2.1 3,-1.4 2,-0.1 162,-0.6 0.584 83.7 111.1 -92.8 -13.4 -18.4 -29.0 12.8 8 64 A V T << S+ 0 0 55 -4,-0.9 160,-0.1 -3,-0.6 -3,-0.0 -0.394 89.8 9.0 -63.2 133.0 -19.2 -32.3 14.6 9 65 A D T 3 S+ 0 0 85 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.743 84.8 134.5 70.0 27.3 -22.1 -34.1 12.9 10 66 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.459 51.7 81.0 -87.7 1.6 -22.1 -31.7 9.9 11 67 A L E +AB 21 167A 0 156,-2.4 156,-1.2 10,-0.1 2,-0.3 -0.851 54.2 172.4-106.0 145.2 -22.4 -34.7 7.4 12 68 A R E +AB 20 166A 105 8,-2.2 8,-3.3 -2,-0.4 2,-0.3 -0.893 7.7 140.8-134.0 172.2 -25.5 -36.6 6.4 13 69 A G E -AB 19 165A 3 152,-1.2 152,-1.9 -2,-0.3 2,-0.4 -0.968 39.7-107.5 173.6-178.0 -26.5 -39.2 3.9 14 70 A K > - 0 0 79 4,-0.6 3,-3.0 150,-0.3 4,-0.4 -0.961 54.0 -79.6-129.3 146.5 -28.5 -42.4 3.1 15 71 A S T 3 S+ 0 0 52 -2,-0.4 146,-0.0 1,-0.3 287,-0.0 -0.193 118.4 10.7 -44.3 127.3 -27.0 -45.8 2.6 16 72 A G T 3 S+ 0 0 57 288,-0.0 -1,-0.3 1,-0.0 211,-0.1 0.327 112.9 85.1 83.3 -4.9 -25.6 -46.2 -0.9 17 73 A Q S < S- 0 0 37 -3,-3.0 -2,-0.2 1,-0.3 98,-0.1 0.427 88.2-116.6-114.2 1.5 -25.8 -42.5 -1.6 18 74 A G - 0 0 22 -4,-0.4 -4,-0.6 17,-0.1 2,-0.5 -0.174 32.0 -72.2 96.1 171.3 -22.7 -40.8 -0.2 19 75 A Y E -A 13 0A 8 17,-0.3 17,-3.2 205,-0.3 2,-0.3 -0.941 48.8-170.3-110.8 130.0 -22.0 -38.3 2.6 20 76 A Y E -AC 12 35A 28 -8,-3.3 -8,-2.2 -2,-0.5 2,-0.3 -0.896 11.7-153.5-124.9 156.2 -22.9 -34.7 1.9 21 77 A V E -AC 11 34A 2 13,-2.9 13,-2.7 -2,-0.3 2,-0.3 -0.904 27.5-110.4-119.9 150.1 -22.2 -31.4 3.6 22 78 A E E + C 0 33A 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.634 41.9 173.6 -81.3 139.2 -24.4 -28.2 3.5 23 79 A M E - C 0 32A 0 9,-3.2 9,-2.9 -2,-0.3 2,-0.4 -0.935 23.8-139.8-134.0 161.5 -22.9 -25.3 1.6 24 80 A T E -DC 91 31A 19 67,-2.9 67,-2.4 -2,-0.3 2,-0.4 -0.978 16.7-171.4-121.3 140.1 -24.0 -21.9 0.5 25 81 A V E > +DC 90 30A 0 5,-2.1 5,-2.3 -2,-0.4 65,-0.2 -0.979 45.5 1.2-123.7 144.4 -23.1 -20.3 -2.8 26 82 A G T 5S- 0 0 7 63,-2.8 4,-0.1 -2,-0.4 36,-0.1 -0.019 89.8 -43.8 80.7 176.2 -23.7 -16.7 -4.1 27 83 A S T 5S+ 0 0 31 2,-0.1 36,-2.7 1,-0.0 37,-0.4 -0.984 130.6 30.9-133.8 122.4 -25.2 -13.5 -2.6 28 84 A P T 5S- 0 0 93 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.625 119.2-103.5 -65.7 166.6 -27.6 -13.8 -1.1 29 85 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.343 29.1-156.8 -67.1 134.1 -26.6 -17.3 -0.1 30 86 A Q E < -C 25 0A 26 -5,-2.3 -5,-2.1 -4,-0.1 2,-0.3 -0.945 18.1-134.9-106.4 125.8 -28.3 -20.2 -1.8 31 87 A T E +C 24 0A 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.613 31.6 167.7 -83.9 135.8 -28.2 -23.4 0.4 32 88 A L E -C 23 0A 2 -9,-2.9 -9,-3.2 -2,-0.3 2,-0.5 -0.992 34.1-127.8-144.8 149.0 -27.2 -26.7 -1.4 33 89 A N E -C 22 0A 20 -2,-0.3 88,-3.0 -11,-0.2 89,-0.6 -0.859 31.6-165.8-100.2 133.5 -26.2 -30.1 -0.1 34 90 A I E -Ce 21 122A 0 -13,-2.7 -13,-2.9 -2,-0.5 89,-0.3 -0.974 20.4-121.4-133.6 125.0 -22.9 -31.2 -1.7 35 91 A L E -Ce 20 123A 16 87,-2.8 89,-2.9 -2,-0.5 2,-0.6 -0.384 26.6-127.6 -65.1 135.3 -21.4 -34.6 -1.8 36 92 A V E + e 0 124A 1 -17,-3.2 2,-0.5 -2,-0.2 -17,-0.3 -0.671 33.4 177.9 -90.0 116.6 -17.9 -34.8 -0.1 37 93 A D E > + e 0 125A 15 87,-2.4 89,-2.4 -2,-0.6 3,-1.1 -0.860 23.9 176.2-126.9 100.8 -15.5 -36.4 -2.6 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.549 81.0 71.3 -77.9 -1.9 -11.7 -36.9 -1.8 39 95 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.332 101.4 34.4 -94.7 7.1 -11.5 -38.7 -5.2 40 96 A S < - 0 0 19 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.915 62.5-141.0-151.7-178.6 -11.9 -35.6 -7.4 41 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.253 62.2 96.4-135.1 8.8 -11.0 -31.9 -7.5 42 98 A N - 0 0 12 98,-0.1 83,-1.7 89,-0.1 2,-0.8 -0.850 58.7-143.1-105.7 142.9 -13.9 -29.9 -9.1 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.910 38.2 167.6 -96.2 112.7 -16.6 -28.1 -7.2 44 100 A A E -Fg 123 105A 0 79,-2.3 79,-3.2 -2,-0.8 2,-0.4 -0.995 12.9-179.0-135.4 136.9 -19.5 -28.7 -9.4 45 101 A V E -Fg 122 106A 0 60,-2.5 62,-3.1 -2,-0.4 77,-0.3 -0.983 37.3 -99.1-138.8 143.2 -23.3 -28.1 -8.7 46 102 A G E + g 0 107A 1 75,-3.3 11,-3.2 -2,-0.4 62,-0.1 -0.352 36.3 177.8 -61.6 139.7 -26.4 -28.7 -10.6 47 103 A A + 0 0 14 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.058 58.2 59.0-134.7 16.1 -27.5 -25.3 -12.1 48 104 A A S S- 0 0 32 59,-0.2 2,-2.9 10,-0.1 9,-0.1 -0.982 97.1 -90.6-149.0 155.4 -30.7 -26.4 -14.0 49 105 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.270 50.0 173.3 -72.8 61.3 -34.0 -28.0 -13.0 50 106 A H > - 0 0 55 -2,-2.9 3,-1.9 1,-0.1 -2,-0.0 -0.482 39.2-124.3 -60.8 136.5 -33.0 -31.6 -13.5 51 107 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.790 106.7 58.4 -63.2 -25.6 -36.0 -33.6 -12.1 52 108 A F T 3 S+ 0 0 73 64,-0.1 65,-0.4 62,-0.0 2,-0.4 0.566 90.4 96.5 -75.0 -8.1 -33.9 -35.6 -9.6 53 109 A L < - 0 0 23 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.689 53.7-166.5 -95.2 134.3 -32.7 -32.4 -7.9 54 110 A H S S+ 0 0 112 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.799 81.8 0.9 -72.8 -37.5 -34.3 -30.8 -4.8 55 111 A R - 0 0 77 -22,-0.1 2,-0.3 65,-0.0 -1,-0.2 -0.930 67.9-169.8-147.0 158.9 -32.4 -27.5 -5.2 56 112 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.981 35.7 -88.7-155.0 163.2 -30.0 -26.1 -7.8 57 113 A Y - 0 0 1 -11,-3.2 2,-0.8 -2,-0.3 3,-0.1 -0.579 32.1-163.4 -78.2 121.6 -27.7 -23.1 -8.2 58 114 A Q > - 0 0 63 -2,-0.4 3,-2.0 1,-0.2 4,-0.3 -0.853 4.4-172.9-106.0 93.5 -29.5 -20.2 -9.9 59 115 A R G > S+ 0 0 46 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.835 79.0 68.8 -59.7 -31.2 -26.6 -17.9 -11.0 60 116 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.720 96.8 55.1 -60.8 -21.9 -29.1 -15.2 -12.0 61 117 A L G < S+ 0 0 93 -3,-2.0 2,-0.6 1,-0.0 -1,-0.3 0.558 90.7 86.9 -88.9 -1.8 -29.9 -14.7 -8.3 62 118 A S X - 0 0 11 -3,-2.0 3,-0.8 -4,-0.3 -36,-0.1 -0.854 53.9-168.0-108.5 119.0 -26.3 -14.1 -7.2 63 119 A S T 3 S+ 0 0 108 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.660 90.6 54.1 -73.5 -12.9 -24.9 -10.5 -7.4 64 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.439 78.1 119.4-103.6 -0.3 -21.4 -11.9 -6.8 65 121 A Y < - 0 0 42 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.442 42.1-168.2 -62.8 136.5 -21.3 -14.5 -9.7 66 122 A R E -H 87 0A 150 21,-3.0 21,-2.3 -2,-0.2 2,-0.3 -0.989 15.7-133.1-133.7 127.2 -18.6 -14.0 -12.2 67 123 A D E -H 86 0A 68 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.552 9.8-163.4 -78.0 131.5 -18.5 -15.9 -15.5 68 124 A L E - 0 0 78 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.509 33.4-133.5 -86.1 -6.4 -15.3 -17.5 -16.7 69 125 A R E + 0 0 212 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.907 68.0 112.9 52.6 51.5 -16.7 -17.8 -20.3 70 126 A K E - 0 0 101 15,-0.4 15,-2.8 2,-0.0 -2,-0.2 -0.980 54.6-147.8-157.5 129.5 -15.5 -21.4 -20.5 71 127 A G E -H 84 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.409 9.5-155.1 -92.1 171.3 -17.4 -24.7 -20.8 72 128 A V E -H 83 0A 12 11,-1.5 11,-2.1 -2,-0.1 2,-0.5 -0.964 5.5-162.2-154.0 129.4 -16.2 -28.0 -19.3 73 129 A Y E -H 82 0A 134 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.994 12.6-174.0-117.7 119.9 -17.2 -31.6 -20.5 74 130 A V E -H 81 0A 0 7,-3.1 7,-2.2 -2,-0.5 2,-0.4 -0.891 2.6-176.2-126.4 97.8 -16.4 -34.3 -17.9 75 131 A P E -H 80 0A 66 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.805 3.4-175.4 -88.8 136.2 -16.9 -37.9 -18.8 76 132 A Y - 0 0 81 3,-2.4 3,-0.2 -2,-0.4 -2,-0.0 -0.590 47.8 -83.3-109.3-173.4 -16.4 -40.7 -16.2 77 133 A T S S+ 0 0 150 1,-0.3 2,-0.5 -2,-0.2 3,-0.0 0.926 123.1 11.5 -58.9 -54.9 -16.6 -44.4 -16.7 78 134 A Q S S+ 0 0 137 34,-0.1 -1,-0.3 35,-0.0 2,-0.1 -1.000 129.3 14.8-118.8 126.6 -20.3 -44.5 -16.3 79 135 A G - 0 0 15 -2,-0.5 -3,-2.4 -3,-0.2 2,-0.3 -0.249 58.7-156.4 103.3 167.1 -21.8 -41.1 -16.4 80 136 A K E -HI 75 111A 27 31,-2.1 31,-2.6 -5,-0.3 2,-0.3 -0.943 3.6-160.5-172.4 152.2 -20.9 -37.5 -17.4 81 137 A W E -HI 74 110A 0 -7,-2.2 -7,-3.1 -2,-0.3 2,-0.3 -0.976 3.6-159.8-136.5 161.0 -21.7 -33.9 -16.8 82 138 A E E +HI 73 109A 69 27,-2.7 26,-2.3 -2,-0.3 27,-1.5 -0.967 21.4 158.4-131.4 158.2 -21.1 -30.7 -18.6 83 139 A G E -HI 72 107A 5 -11,-2.1 -11,-1.5 -2,-0.3 2,-0.4 -0.912 39.2-100.9-163.3 175.1 -21.1 -27.2 -17.2 84 140 A E E -HI 71 106A 78 22,-1.7 22,-3.3 -2,-0.3 2,-0.3 -0.970 37.9-130.5-117.0 132.2 -20.1 -23.5 -17.4 85 141 A L E + I 0 105A 0 -15,-2.8 -17,-2.1 -2,-0.4 -16,-0.5 -0.595 41.1 136.8 -84.8 141.8 -17.3 -22.3 -15.2 86 142 A G E -HI 67 104A 0 18,-2.0 18,-2.3 -2,-0.3 2,-0.3 -0.886 42.4-115.1-156.4-171.0 -17.5 -19.2 -13.0 87 143 A T E +HI 66 103A 22 -21,-2.3 -21,-3.0 -2,-0.3 2,-0.3 -0.922 34.3 161.0-128.8 155.4 -16.5 -18.0 -9.5 88 144 A D E - 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