==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-FEB-13 3ZOV . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16280.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 69.0 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 . 112 30.2 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 . 3 0.8 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 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 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 . 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 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 . 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 . 1 5 2 3 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 0 277 0, 0.0 171,-0.1 0, 0.0 173,-0.1 0.000 360.0 360.0 360.0 116.9 -6.8 26.9 68.2 2 58 A G B +a 174 0A 17 171,-0.6 173,-2.0 2,-0.0 174,-0.3 0.216 360.0 66.8 92.3 -13.4 -8.3 30.2 67.0 3 59 A S + 0 0 92 171,-0.2 171,-0.1 172,-0.1 170,-0.0 -0.970 41.0 156.7-147.7 122.7 -11.9 29.2 66.3 4 60 A F >> + 0 0 31 -2,-0.3 3,-1.8 1,-0.1 4,-0.8 -0.458 5.5 166.7-148.5 62.0 -14.4 28.1 68.9 5 61 A V G >4 S+ 0 0 114 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.803 74.4 61.0 -55.4 -38.1 -17.9 28.6 67.4 6 62 A E G 34 S+ 0 0 109 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.745 107.7 45.5 -60.4 -26.5 -19.7 26.6 70.1 7 63 A M G X4 S+ 0 0 4 -3,-1.8 3,-1.4 2,-0.1 161,-0.6 0.543 84.7 111.0 -98.0 -11.8 -18.4 29.0 72.8 8 64 A V T << S+ 0 0 54 -4,-0.8 159,-0.1 -3,-0.7 -3,-0.0 -0.459 88.7 9.4 -65.7 133.7 -19.2 32.2 71.1 9 65 A D T 3 S+ 0 0 80 -2,-0.2 -1,-0.3 149,-0.1 158,-0.2 0.642 83.2 135.7 72.4 19.9 -22.1 34.1 72.7 10 66 A N < + 0 0 19 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.441 50.6 83.9 -79.0 1.4 -22.1 31.8 75.8 11 67 A L E +BC 21 166B 0 155,-2.6 155,-1.4 10,-0.1 2,-0.3 -0.861 52.0 176.9-108.4 141.4 -22.4 34.8 78.2 12 68 A R E +BC 20 165B 111 8,-1.9 8,-3.0 -2,-0.4 2,-0.3 -0.891 9.3 152.2-131.5 163.0 -25.6 36.6 79.2 13 69 A G E -BC 19 164B 3 151,-1.5 151,-1.2 -2,-0.3 2,-0.4 -0.971 35.4-120.1-170.0 177.6 -26.1 39.4 81.7 14 70 A K E >> -B 18 0B 90 4,-0.6 3,-3.4 -2,-0.3 4,-0.7 -0.993 52.8 -82.4-134.4 141.4 -28.3 42.4 82.7 15 71 A S T 34 S+ 0 0 63 -2,-0.4 289,-0.1 1,-0.3 146,-0.0 -0.117 116.2 4.6 -44.6 127.0 -26.9 45.9 83.0 16 72 A G T 34 S+ 0 0 36 1,-0.1 -1,-0.3 287,-0.0 210,-0.1 0.211 113.5 84.4 85.1 -14.8 -25.3 46.2 86.4 17 73 A Q T <4 S- 0 0 38 -3,-3.4 -2,-0.2 1,-0.2 -1,-0.1 0.598 91.0-113.0-102.3 -9.7 -25.8 42.6 87.4 18 74 A G E < -B 14 0B 23 -4,-0.7 -4,-0.6 17,-0.1 2,-0.4 -0.185 30.4 -70.4 105.5 165.1 -22.7 40.8 85.9 19 75 A Y E -B 13 0B 12 204,-0.4 17,-3.2 17,-0.3 2,-0.3 -0.836 48.4-170.8-100.7 134.0 -21.9 38.3 83.2 20 76 A Y E -BD 12 35B 27 -8,-3.0 -8,-1.9 -2,-0.4 2,-0.3 -0.915 13.2-152.8-127.3 148.4 -22.9 34.7 83.7 21 77 A V E -BD 11 34B 1 13,-2.8 13,-3.2 -2,-0.3 2,-0.4 -0.851 28.4-111.6-113.8 148.6 -22.3 31.3 82.0 22 78 A E E + D 0 33B 68 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.713 44.1 171.5 -78.8 133.4 -24.5 28.2 82.1 23 79 A M E - D 0 32B 0 9,-3.0 9,-2.9 -2,-0.4 2,-0.4 -0.910 24.1-140.8-132.6 162.2 -23.0 25.4 84.0 24 80 A T E -ED 91 31B 18 67,-2.7 67,-2.2 -2,-0.3 2,-0.3 -0.981 14.1-167.3-121.6 146.1 -24.1 22.0 85.3 25 81 A V E > -ED 90 30B 0 5,-2.0 5,-3.0 -2,-0.4 65,-0.2 -0.958 47.5 -3.3-124.7 149.3 -23.2 20.4 88.6 26 82 A G T 5S- 0 0 5 63,-1.1 4,-0.1 -2,-0.3 36,-0.1 0.083 90.6 -41.7 70.3-180.0 -23.7 16.8 89.8 27 83 A S T 5S+ 0 0 30 2,-0.2 36,-2.3 1,-0.1 37,-0.4 -0.994 129.5 33.1-133.1 125.5 -25.3 13.7 88.2 28 84 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.614 120.3-101.7 -63.6 158.2 -27.8 13.9 86.8 29 85 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.256 30.7-154.9 -62.2 127.5 -26.7 17.4 85.7 30 86 A Q E < -D 25 0B 28 -5,-3.0 -5,-2.0 -4,-0.1 2,-0.3 -0.919 17.1-138.1 -98.9 118.3 -28.2 20.3 87.6 31 87 A T E +D 24 0B 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.578 30.0 168.0 -79.7 133.6 -28.1 23.4 85.4 32 88 A L E -D 23 0B 2 -9,-2.9 -9,-3.0 -2,-0.3 2,-0.5 -0.984 35.4-123.4-139.9 150.5 -27.2 26.8 87.0 33 89 A N E -D 22 0B 14 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.871 33.6-163.4 -95.1 126.3 -26.2 30.3 85.9 34 90 A I E -Df 21 122B 0 -13,-3.2 -13,-2.8 -2,-0.5 89,-0.3 -0.946 18.4-123.1-123.8 121.7 -22.9 31.2 87.2 35 91 A L E -Df 20 123B 17 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.396 26.0-129.7 -59.1 129.3 -21.3 34.7 87.5 36 92 A V E + f 0 124B 2 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.756 34.0 178.0 -87.2 115.4 -17.9 34.9 85.7 37 93 A D E > + f 0 125B 13 87,-2.2 89,-2.8 -2,-0.7 3,-0.8 -0.906 27.0 176.0-131.0 108.1 -15.4 36.4 88.1 38 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.481 81.8 68.5 -86.0 0.2 -11.7 36.9 87.4 39 95 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.314 100.8 39.0-100.5 9.9 -11.4 38.6 90.8 40 96 A S < - 0 0 20 -3,-0.8 87,-2.4 84,-0.2 86,-0.2 -0.936 61.0-145.2-150.7 171.4 -12.0 35.6 93.1 41 97 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.367 61.9 98.6-128.4 3.4 -11.0 31.9 93.2 42 98 A N - 0 0 12 89,-0.1 83,-1.6 98,-0.1 2,-0.8 -0.775 59.1-145.0 -94.2 138.5 -13.9 30.0 94.8 43 99 A F E +G 124 0B 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.927 38.3 169.1 -91.3 104.6 -16.5 28.1 92.8 44 100 A A E -Gh 123 105B 0 79,-2.1 79,-3.1 -2,-0.8 2,-0.4 -0.984 11.6-177.7-124.5 130.5 -19.5 28.8 95.1 45 101 A V E -Gh 122 106B 0 60,-2.5 62,-2.9 -2,-0.4 77,-0.3 -0.980 36.0 -97.2-129.7 145.1 -23.2 28.1 94.4 46 102 A G E + h 0 107B 1 75,-3.3 11,-3.5 -2,-0.4 62,-0.1 -0.290 38.3 175.9 -49.3 133.2 -26.5 28.6 96.2 47 103 A A + 0 0 15 60,-1.9 12,-0.2 9,-0.3 -1,-0.1 0.247 57.0 48.9-131.2 7.7 -27.5 25.4 97.9 48 104 A A S S- 0 0 33 59,-0.3 2,-2.4 7,-0.1 5,-0.1 -0.961 97.5 -85.1-150.3 158.9 -30.6 26.3 99.7 49 105 A P + 0 0 97 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.302 51.3 171.4 -77.2 66.8 -33.9 28.1 98.9 50 106 A H > - 0 0 55 -2,-2.4 3,-1.5 1,-0.1 5,-0.0 -0.498 41.3-120.6 -63.7 138.9 -32.9 31.7 99.3 51 107 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.804 107.9 57.0 -55.8 -38.9 -35.8 33.9 98.0 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 62,-0.0 2,-0.4 0.596 90.3 97.6 -68.0 -13.5 -33.8 35.8 95.3 53 109 A L < - 0 0 22 -3,-1.5 3,-0.1 1,-0.1 68,-0.1 -0.674 56.5-161.2 -91.2 130.0 -32.7 32.5 93.6 54 110 A H S S- 0 0 121 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.778 82.9 -15.4 -67.6 -31.9 -34.4 30.9 90.6 55 111 A R - 0 0 82 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.945 64.7-157.0-164.1 172.5 -32.7 27.6 91.5 56 112 A Y - 0 0 68 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.975 35.9 -81.3-160.7 159.7 -30.0 26.2 93.7 57 113 A Y - 0 0 1 -11,-3.5 2,-0.8 -2,-0.3 3,-0.1 -0.530 34.1-161.1 -72.5 123.9 -27.8 23.2 94.0 58 114 A Q > - 0 0 62 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 -0.843 6.0-173.5-109.3 92.1 -29.5 20.2 95.6 59 115 A R G > S+ 0 0 50 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.843 78.7 64.9 -56.4 -36.0 -26.7 18.0 96.8 60 116 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.715 96.5 58.6 -61.4 -22.1 -29.0 15.2 97.8 61 117 A L G < S+ 0 0 99 -3,-1.9 2,-0.5 -33,-0.0 -1,-0.3 0.432 91.2 84.8 -88.8 -0.4 -30.1 14.7 94.2 62 118 A S X - 0 0 12 -3,-1.9 3,-0.6 -4,-0.2 -36,-0.1 -0.906 54.5-166.4-112.7 123.9 -26.6 14.0 92.9 63 119 A S T 3 S+ 0 0 107 -36,-2.3 -1,-0.1 -2,-0.5 -37,-0.0 0.727 89.7 57.8 -73.8 -20.3 -24.9 10.5 93.0 64 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.526 77.5 118.5 -93.4 -3.9 -21.5 12.0 92.3 65 121 A Y < - 0 0 45 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.351 41.6-168.6 -66.5 137.3 -21.3 14.4 95.3 66 122 A R E -I 87 0B 150 21,-2.5 21,-1.9 -2,-0.1 2,-0.1 -0.968 16.1-136.2-131.2 118.2 -18.5 13.9 97.9 67 123 A D E -I 86 0B 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.413 9.2-164.6 -67.4 136.3 -18.6 15.8 101.2 68 124 A L E - 0 0 76 17,-2.1 18,-0.2 2,-0.2 -1,-0.1 0.400 34.2-132.1 -99.2 0.7 -15.2 17.3 102.4 69 125 A R E + 0 0 214 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.929 67.1 117.1 52.4 53.8 -16.7 17.7 105.9 70 126 A K E - 0 0 108 15,-0.5 15,-3.0 2,-0.0 2,-0.2 -0.990 52.3-145.7-157.8 136.6 -15.5 21.3 106.0 71 127 A G E -I 84 0B 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.596 5.8-159.7-104.3 163.3 -17.0 24.7 106.2 72 128 A V E -I 83 0B 10 11,-2.2 11,-2.7 -2,-0.2 2,-0.5 -0.978 2.9-163.2-144.0 132.5 -16.0 28.1 104.8 73 129 A Y E -I 82 0B 130 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.975 11.6-170.8-112.2 128.5 -17.0 31.5 105.9 74 130 A V E -I 81 0B 1 7,-3.2 7,-1.8 -2,-0.5 2,-0.3 -0.883 4.1-176.7-126.7 99.5 -16.4 34.3 103.4 75 131 A P E -I 80 0B 74 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.763 5.5-172.4 -90.6 144.8 -16.8 38.0 104.3 76 132 A Y - 0 0 86 3,-2.7 3,-0.2 -2,-0.3 -2,-0.0 -0.689 48.4 -81.2-117.8 179.6 -16.4 40.8 101.8 77 133 A T S S+ 0 0 151 1,-0.3 2,-0.4 -2,-0.2 3,-0.1 0.895 124.9 10.2 -51.1 -46.4 -16.3 44.6 102.1 78 134 A Q S S+ 0 0 142 1,-0.1 -1,-0.3 34,-0.1 33,-0.0 -0.986 127.6 5.6-133.1 128.6 -20.1 44.5 102.2 79 135 A G - 0 0 13 -2,-0.4 -3,-2.7 -3,-0.2 2,-0.3 0.079 61.6-150.0 86.9 160.8 -21.9 41.2 102.6 80 136 A K E -IJ 75 111B 31 31,-1.7 31,-2.5 -5,-0.2 2,-0.3 -0.853 6.3-154.3-148.5 177.4 -20.8 37.6 103.2 81 137 A W E -IJ 74 110B 1 -7,-1.8 -7,-3.2 -2,-0.3 2,-0.3 -0.934 4.8-160.3-156.1 153.6 -21.6 34.0 102.6 82 138 A E E +IJ 73 109B 60 27,-2.9 26,-2.1 -2,-0.3 27,-1.4 -0.970 19.5 160.5-132.1 157.0 -20.8 30.7 104.3 83 139 A G E -IJ 72 107B 6 -11,-2.7 -11,-2.2 -2,-0.3 2,-0.4 -0.927 37.6 -99.2-160.2 177.6 -20.9 27.2 103.0 84 140 A E E -IJ 71 106B 78 22,-1.9 22,-3.1 -2,-0.3 -13,-0.2 -0.947 38.4-130.7-116.4 132.6 -20.0 23.6 103.1 85 141 A L E + J 0 105B 1 -15,-3.0 -17,-2.1 -2,-0.4 -15,-0.5 -0.528 40.5 133.8 -87.2 149.0 -17.3 22.2 100.8 86 142 A G E -IJ 67 104B 0 18,-1.2 18,-2.6 -19,-0.3 2,-0.3 -0.916 42.1-113.7-167.6-179.4 -17.4 19.2 98.6 87 143 A T E +IJ 66 103B 20 -21,-1.9 -21,-2.5 -2,-0.3 2,-0.3 -0.959 33.8 156.5-129.3 155.9 -16.6 18.0 95.1 88 144 A D E - J 0 102B 0 14,-1.5 14,-2.6 -2,-0.3 2,-0.5 -0.939 48.7 -72.6-162.3 172.4 -18.9 17.0 92.3 89 145 A L E - J 0 101B 52 -2,-0.3 -63,-1.1 12,-0.2 2,-0.4 -0.624 48.4-166.3 -80.6 124.1 -18.8 16.7 88.5 90 146 A V E +EJ 25 100B 2 10,-3.6 10,-2.3 -2,-0.5 2,-0.3 -0.881 9.1 177.8-115.3 140.4 -19.0 20.0 86.6 91 147 A S E -E 24 0B 27 -67,-2.2 -67,-2.7 -2,-0.4 8,-0.1 -0.950 25.5-145.5-131.5 161.5 -19.7 20.8 83.0 92 148 A I > - 0 0 10 4,-0.5 3,-2.1 6,-0.4 -69,-0.2 -0.935 14.3-159.0-121.4 99.7 -20.0 23.9 80.8 93 149 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.859 94.7 35.7 -45.7 -49.0 -22.7 23.0 78.2 94 150 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.279 116.3 67.5-100.9 41.0 -21.5 25.8 75.8 95 151 A G S < S- 0 0 6 -3,-2.1 74,-0.1 1,-0.3 -89,-0.0 -0.549 103.4 -27.5-132.7-155.2 -17.9 25.3 76.7 96 152 A P - 0 0 16 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.261 63.7-113.9 -62.3 149.9 -15.4 22.4 76.2 97 153 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.407 80.4 105.4 -84.8 63.2 -16.9 18.9 75.9 98 154 A V - 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