==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-MAR-13 4BEK . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,J.BENZ,M.STIHLE . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16293.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.4 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 . 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 . 45 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 2 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 . 1 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 . 2 4 3 2 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 0 270 0, 0.0 2,-0.2 0, 0.0 171,-0.1 0.000 360.0 360.0 360.0 134.1 -7.2 27.2 65.5 2 58 A G B +a 174 0A 19 171,-0.5 173,-1.6 2,-0.1 174,-0.4 0.096 360.0 60.1 82.2 -25.4 -8.4 30.5 64.1 3 59 A S + 0 0 86 171,-0.2 171,-0.1 -2,-0.2 170,-0.0 -0.971 43.1 160.1-143.1 126.2 -12.1 29.7 63.5 4 60 A F >> + 0 0 26 -2,-0.3 3,-1.8 1,-0.1 4,-0.6 -0.467 6.7 166.3-142.5 60.4 -14.7 28.6 66.2 5 61 A V G >4 S+ 0 0 110 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.826 72.6 61.6 -55.1 -40.6 -18.1 29.3 64.7 6 62 A E G 34 S+ 0 0 106 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.759 106.6 45.9 -56.2 -30.2 -20.0 27.2 67.3 7 63 A M G X4 S+ 0 0 5 -3,-1.8 3,-1.4 2,-0.1 161,-0.6 0.532 85.1 114.8 -94.1 -5.2 -18.8 29.5 70.1 8 64 A V T << S+ 0 0 55 -3,-1.2 159,-0.1 -4,-0.6 -3,-0.0 -0.432 87.3 5.8 -67.7 132.4 -19.5 32.8 68.3 9 65 A D T 3 S+ 0 0 85 -2,-0.1 -1,-0.2 149,-0.1 158,-0.2 0.696 85.0 137.8 71.1 21.6 -22.3 34.9 70.0 10 66 A N < + 0 0 19 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.381 48.4 82.6 -79.7 2.9 -22.5 32.5 73.0 11 67 A L E +BC 21 166B 0 155,-2.8 155,-1.4 10,-0.1 2,-0.3 -0.879 52.0 176.1-110.7 144.1 -22.7 35.3 75.6 12 68 A R E +BC 20 165B 106 8,-2.2 8,-2.9 -2,-0.4 2,-0.3 -0.834 11.1 148.0-131.1 171.7 -25.8 37.2 76.6 13 69 A G E -BC 19 164B 5 151,-1.2 151,-1.0 -2,-0.3 2,-0.5 -0.986 43.5-102.2 178.8 174.5 -26.4 39.9 79.2 14 70 A K > - 0 0 87 4,-0.9 3,-3.4 -2,-0.3 4,-0.2 -0.998 54.3 -98.8-120.2 127.9 -28.1 43.0 80.6 15 71 A S T 3 S+ 0 0 44 -2,-0.5 211,-0.0 1,-0.3 146,-0.0 -0.130 110.8 11.8 -44.3 125.3 -26.2 46.3 80.3 16 72 A G T 3 S+ 0 0 33 210,-0.1 -1,-0.3 209,-0.1 210,-0.2 0.204 115.9 78.7 88.1 -15.3 -24.5 46.9 83.7 17 73 A Q S < S- 0 0 56 -3,-3.4 -2,-0.2 1,-0.3 98,-0.1 0.092 97.5-113.0-112.7 17.4 -25.3 43.4 85.0 18 74 A G - 0 0 14 -4,-0.2 -4,-0.9 -5,-0.1 2,-0.4 0.012 29.3 -72.7 85.6 175.1 -22.6 41.4 83.3 19 75 A Y E -B 13 0B 8 17,-0.4 17,-3.1 204,-0.3 2,-0.3 -0.940 43.4-166.0-115.5 138.4 -22.2 38.8 80.6 20 76 A Y E -BD 12 35B 35 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.3 -0.906 9.5-154.5-127.7 151.2 -23.2 35.1 81.0 21 77 A V E -BD 11 34B 3 13,-2.7 13,-2.8 -2,-0.3 2,-0.4 -0.886 29.6-109.1-118.4 150.3 -22.7 31.9 79.2 22 78 A E E + D 0 33B 67 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.672 43.5 174.9 -81.8 132.1 -24.9 28.8 79.3 23 79 A M E - D 0 32B 0 9,-3.2 9,-2.8 -2,-0.4 2,-0.4 -0.846 21.9-142.1-129.1 164.2 -23.3 25.9 81.2 24 80 A T E -ED 91 31B 19 67,-2.6 67,-2.2 -2,-0.3 2,-0.3 -0.996 15.9-171.0-128.5 139.3 -24.5 22.4 82.3 25 81 A V E > +ED 90 30B 0 5,-2.1 5,-2.5 -2,-0.4 65,-0.2 -0.953 44.3 2.3-125.3 147.4 -23.6 20.7 85.6 26 82 A G T 5S- 0 0 5 63,-1.9 4,-0.1 -2,-0.3 36,-0.1 0.090 90.0 -42.9 77.7 174.8 -24.1 17.2 86.8 27 83 A S T 5S+ 0 0 31 2,-0.1 36,-2.3 1,-0.1 37,-0.3 -0.994 131.2 29.5-129.7 124.1 -25.6 14.0 85.3 28 84 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.640 120.3-102.7 -65.7 157.2 -28.0 14.2 83.7 29 85 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.213 29.5-155.1 -59.5 136.2 -27.0 17.8 82.7 30 86 A Q E < -D 25 0B 25 -5,-2.5 -5,-2.1 -4,-0.1 2,-0.3 -0.969 18.1-133.9-108.7 124.2 -28.6 20.7 84.5 31 87 A T E +D 24 0B 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.619 31.6 168.7 -82.5 130.5 -28.6 23.9 82.4 32 88 A L E -D 23 0B 3 -9,-2.8 -9,-3.2 -2,-0.3 2,-0.5 -0.982 34.9-124.8-138.2 149.7 -27.6 27.2 84.1 33 89 A N E -D 22 0B 10 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.877 34.3-164.7 -94.7 127.5 -26.6 30.7 83.1 34 90 A I E -Df 21 122B 0 -13,-2.8 -13,-2.7 -2,-0.5 89,-0.3 -0.955 19.1-122.7-126.2 124.9 -23.3 31.6 84.5 35 91 A L E -Df 20 123B 14 87,-3.0 89,-3.4 -2,-0.5 2,-0.7 -0.375 24.3-132.9 -63.8 129.0 -21.6 35.0 84.8 36 92 A V E + f 0 124B 2 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.788 32.4 176.7 -88.2 115.0 -18.3 35.2 83.0 37 93 A D E > + f 0 125B 16 87,-2.4 89,-3.1 -2,-0.7 3,-0.7 -0.931 26.8 178.4-129.5 111.4 -15.8 36.8 85.4 38 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 183,-0.2 0.473 81.7 70.5 -87.0 0.6 -12.1 37.4 84.8 39 95 A G T 3 S+ 0 0 15 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.189 100.7 36.5-101.6 16.6 -11.8 39.0 88.2 40 96 A S < - 0 0 22 -3,-0.7 87,-3.0 84,-0.1 86,-0.1 -0.949 60.8-142.9-158.7 176.3 -12.3 36.0 90.4 41 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.254 62.0 98.0-136.3 6.8 -11.4 32.3 90.5 42 98 A N - 0 0 13 98,-0.1 83,-1.4 89,-0.1 2,-0.8 -0.857 58.0-144.9-102.2 137.7 -14.3 30.3 92.0 43 99 A F E +G 124 0B 8 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.912 37.5 168.4 -92.2 109.0 -16.9 28.5 90.1 44 100 A A E -Gh 123 105B 0 79,-2.4 79,-3.0 -2,-0.8 2,-0.3 -0.987 13.4-178.4-132.9 133.9 -20.0 29.1 92.3 45 101 A V E -Gh 122 106B 0 60,-2.4 62,-3.5 -2,-0.4 77,-0.3 -0.972 36.2-100.4-135.4 143.9 -23.7 28.4 91.6 46 102 A G E + h 0 107B 1 75,-3.1 11,-3.2 -2,-0.3 62,-0.2 -0.429 35.4 179.6 -60.4 133.5 -26.9 28.9 93.5 47 103 A A + 0 0 15 60,-2.8 12,-0.2 9,-0.2 -1,-0.1 0.085 56.8 57.4-126.8 21.7 -28.0 25.6 95.0 48 104 A A S S- 0 0 33 59,-0.2 2,-2.6 7,-0.1 5,-0.1 -0.982 94.6 -91.0-156.4 149.3 -31.2 26.6 96.8 49 105 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.305 49.3 172.4 -72.8 62.1 -34.6 28.2 95.8 50 106 A H > - 0 0 59 -2,-2.6 3,-1.5 1,-0.1 -2,-0.0 -0.477 40.2-122.8 -61.5 135.3 -33.8 31.8 96.4 51 107 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.788 107.8 57.0 -59.6 -31.9 -36.8 33.8 95.0 52 108 A F T 3 S+ 0 0 76 64,-0.1 65,-0.4 62,-0.1 2,-0.4 0.675 90.1 94.3 -71.5 -18.5 -34.6 35.9 92.6 53 109 A L < - 0 0 22 -3,-1.5 3,-0.1 1,-0.1 68,-0.1 -0.625 57.8-160.1 -83.9 130.3 -33.3 32.8 90.8 54 110 A H S S- 0 0 124 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.825 81.6 -8.9 -64.5 -38.5 -34.8 31.3 87.6 55 111 A R - 0 0 86 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.942 66.0-160.6-154.7 169.9 -33.1 28.0 88.3 56 112 A Y - 0 0 70 -2,-0.3 2,-0.7 -9,-0.1 -9,-0.2 -0.980 35.0 -85.8-157.8 162.0 -30.5 26.4 90.6 57 113 A Y - 0 0 0 -11,-3.2 2,-1.0 -2,-0.3 3,-0.1 -0.651 34.0-163.2 -81.7 113.0 -28.2 23.5 91.0 58 114 A Q > - 0 0 65 -2,-0.7 3,-1.5 1,-0.2 4,-0.2 -0.818 5.7-174.5 -96.0 93.8 -30.0 20.5 92.5 59 115 A R G > S+ 0 0 45 -2,-1.0 3,-2.7 1,-0.3 6,-0.3 0.871 77.6 67.0 -58.5 -38.6 -27.2 18.2 93.7 60 116 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.687 97.0 57.1 -58.8 -18.9 -29.5 15.4 94.7 61 117 A L G < S+ 0 0 100 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.498 91.0 86.7 -89.3 -6.5 -30.4 15.0 91.0 62 118 A S X - 0 0 12 -3,-2.7 3,-0.7 -4,-0.2 -36,-0.1 -0.853 52.8-169.9-106.3 118.3 -26.8 14.4 89.9 63 119 A S T 3 S+ 0 0 106 -36,-2.3 -1,-0.1 -2,-0.6 -3,-0.0 0.716 89.8 54.6 -72.3 -18.5 -25.3 10.9 90.1 64 120 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.492 79.9 117.9 -98.3 -3.5 -21.8 12.3 89.4 65 121 A Y < - 0 0 43 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.343 43.8-167.5 -59.6 140.1 -21.8 14.7 92.2 66 122 A R E -I 87 0B 148 21,-2.2 21,-1.9 -2,-0.0 2,-0.2 -0.982 15.6-134.1-135.4 126.1 -19.1 14.2 94.9 67 123 A D E -I 86 0B 65 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.496 10.1-165.8 -77.0 139.6 -19.1 16.0 98.3 68 124 A L E - 0 0 76 17,-2.0 18,-0.2 2,-0.2 -1,-0.1 0.453 32.9-132.2-100.5 -3.6 -15.9 17.5 99.5 69 125 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.947 67.0 116.8 51.8 58.3 -17.2 18.0 103.1 70 126 A K E - 0 0 98 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.970 51.4-149.8-158.8 131.1 -16.0 21.6 103.2 71 127 A G E -I 84 0B 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.570 8.6-159.2 -99.0 166.9 -17.7 24.9 103.5 72 128 A V E -I 83 0B 11 11,-1.7 11,-2.2 -2,-0.2 2,-0.5 -0.965 5.4-158.1-152.2 132.4 -16.6 28.3 102.2 73 129 A Y E -I 82 0B 136 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.955 12.9-173.1-114.3 123.1 -17.5 31.8 103.2 74 130 A V E +I 81 0B 2 7,-3.8 7,-2.3 -2,-0.5 2,-0.2 -0.877 3.7 179.6-127.8 102.2 -17.1 34.6 100.6 75 131 A P E -I 80 0B 62 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.629 1.3-177.3 -93.6 157.3 -17.5 38.3 101.4 76 132 A Y - 0 0 102 3,-2.6 5,-0.0 -2,-0.2 -2,-0.0 -0.632 52.0 -78.8-130.2-169.1 -17.1 41.3 99.0 77 133 A T S S- 0 0 138 -2,-0.2 3,-0.1 1,-0.1 0, 0.0 0.813 126.0 -4.7 -64.8 -29.0 -17.4 45.1 99.5 78 134 A Q S S+ 0 0 148 34,-0.1 -1,-0.1 33,-0.1 35,-0.1 0.628 126.3 60.0-130.8 -52.1 -21.1 44.7 99.4 79 135 A G - 0 0 4 34,-0.1 -3,-2.6 -4,-0.1 2,-0.3 -0.244 53.3-178.7 -81.4 169.8 -22.1 41.1 98.6 80 136 A K E +IJ 75 111B 37 31,-1.8 31,-2.9 -5,-0.3 2,-0.3 -0.939 2.3 178.4-159.9 151.9 -21.4 37.9 100.4 81 137 A W E -IJ 74 110B 2 -7,-2.3 -7,-3.8 -2,-0.3 2,-0.3 -0.983 11.0-159.0-149.5 157.2 -22.2 34.2 99.9 82 138 A E E +IJ 73 109B 58 27,-2.9 27,-2.0 -2,-0.3 26,-1.9 -0.982 22.1 162.6-133.1 150.6 -21.5 30.9 101.6 83 139 A G E -IJ 72 107B 5 -11,-2.2 -11,-1.7 -2,-0.3 2,-0.4 -0.916 37.0-102.2-155.7 174.6 -21.6 27.5 100.1 84 140 A E E -IJ 71 106B 80 22,-2.0 22,-3.1 -2,-0.3 2,-0.2 -0.921 37.4-130.0-111.6 137.0 -20.7 23.8 100.2 85 141 A L E + J 0 105B 0 -15,-2.9 -17,-2.0 -2,-0.4 -16,-0.5 -0.586 41.3 132.8 -90.7 149.7 -17.9 22.5 98.1 86 142 A G E -IJ 67 104B 0 18,-1.2 18,-2.8 -19,-0.2 2,-0.3 -0.922 42.4-116.1-169.7 179.4 -18.0 19.5 95.8 87 143 A T E +IJ 66 103B 20 -21,-1.9 -21,-2.2 -2,-0.3 2,-0.3 -0.947 33.2 158.4-129.1 156.1 -17.1 18.4 92.3 88 144 A D E - J 0 102B 0 14,-1.5 14,-2.2 -2,-0.3 2,-0.4 -0.945 47.3 -71.6-161.2 177.0 -19.3 17.3 89.4 89 145 A L E - J 0 101B 50 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.659 49.7-167.6 -85.2 133.7 -19.2 17.0 85.6 90 146 A V E +EJ 25 100B 3 10,-2.7 10,-2.0 -2,-0.4 2,-0.3 -0.947 10.7 176.2-128.9 138.7 -19.3 20.3 83.7 91 147 A S E -E 24 0B 26 -67,-2.2 -67,-2.6 -2,-0.4 8,-0.1 -0.954 26.6-143.4-134.3 158.1 -19.9 21.3 80.0 92 148 A I > - 0 0 8 4,-0.5 3,-1.4 6,-0.4 -69,-0.2 -0.928 16.9-158.9-117.0 97.4 -20.3 24.4 78.0 93 149 A P T 3 S+ 0 0 53 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.858 93.3 40.5 -45.7 -48.6 -22.9 23.5 75.3 94 150 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.397 115.2 66.5 -97.8 52.8 -21.8 26.3 72.9 95 151 A G S < S- 0 0 4 -3,-1.4 74,-0.1 -2,-0.6 -89,-0.0 -0.662 102.0 -28.4-146.3-160.8 -18.1 25.7 73.7 96 152 A P - 0 0 23 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.344 65.9-110.0 -63.6 145.6 -15.6 22.9 73.1 97 153 A N S S+ 0 0 167 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.420 80.5 109.5 -76.5 68.5 -17.1 19.4 72.9 98 154 A V - 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