==== 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 18-MAR-13 4BFD . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,J.BENZ,M.STIHLE . 372 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 69.9 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 . 113 30.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 39 10.5 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 . 6 1.6 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 4 4 2 2 5 0 1 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 0 278 0, 0.0 171,-0.1 0, 0.0 173,-0.1 0.000 360.0 360.0 360.0 126.0 -6.9 26.8 68.0 2 58 A G B +a 174 0A 14 171,-0.7 173,-1.6 2,-0.0 174,-0.4 0.310 360.0 65.3 96.9 -7.9 -8.4 30.2 66.8 3 59 A S + 0 0 89 171,-0.2 2,-0.1 172,-0.1 171,-0.1 -0.903 40.4 158.7-154.7 113.7 -12.0 29.1 66.2 4 60 A F >> + 0 0 31 -2,-0.3 3,-1.5 1,-0.1 4,-0.9 -0.553 5.7 169.9-138.5 70.3 -14.6 27.9 68.8 5 61 A V T 34 S+ 0 0 120 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.809 76.2 58.9 -57.1 -33.0 -18.0 28.5 67.2 6 62 A E T 34 S+ 0 0 94 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.788 108.2 45.1 -67.2 -28.0 -19.8 26.5 70.0 7 63 A M T X4 S+ 0 0 5 -3,-1.5 3,-1.4 2,-0.1 161,-0.6 0.553 85.4 110.7 -94.8 -11.3 -18.5 28.8 72.7 8 64 A V T 3< S+ 0 0 49 -4,-0.9 159,-0.1 -3,-0.5 -3,-0.0 -0.439 89.3 8.8 -63.9 134.3 -19.2 32.0 71.0 9 65 A D T 3 S+ 0 0 89 1,-0.1 -1,-0.3 -2,-0.1 158,-0.2 0.684 83.0 135.4 73.4 20.7 -22.0 33.9 72.7 10 66 A N < + 0 0 15 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.397 50.7 86.5 -80.6 1.8 -22.1 31.6 75.7 11 67 A L E +BC 21 166B 0 155,-2.4 155,-1.2 10,-0.1 2,-0.3 -0.864 51.7 171.9-106.2 140.8 -22.4 34.6 78.0 12 68 A R E +BC 20 165B 109 8,-2.1 8,-2.9 -2,-0.4 2,-0.3 -0.890 9.0 136.0-133.3 168.4 -25.5 36.4 79.1 13 69 A G E -BC 19 164B 5 151,-1.3 151,-1.8 -2,-0.3 2,-0.4 -0.955 41.6-104.1 171.6 175.2 -26.4 39.1 81.7 14 70 A K > - 0 0 93 4,-0.5 3,-3.2 -2,-0.3 4,-0.4 -0.966 53.3 -83.7-122.2 143.0 -28.3 42.2 82.5 15 71 A S T 3 S+ 0 0 57 -2,-0.4 289,-0.1 1,-0.3 146,-0.0 -0.123 118.1 12.6 -41.6 124.5 -26.8 45.7 82.8 16 72 A G T 3 S+ 0 0 55 287,-0.0 -1,-0.3 1,-0.0 210,-0.1 0.327 113.2 81.0 85.5 -5.5 -25.4 46.0 86.4 17 73 A Q S < S- 0 0 32 -3,-3.2 -2,-0.2 1,-0.2 98,-0.1 0.408 89.0-127.4-116.8 3.4 -25.6 42.3 87.2 18 74 A G - 0 0 19 -4,-0.4 -4,-0.5 17,-0.1 2,-0.4 -0.135 32.5 -57.3 82.7-175.2 -22.5 40.9 85.5 19 75 A Y E -B 13 0B 8 204,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.903 48.9-171.4-116.8 128.5 -21.9 38.1 83.0 20 76 A Y E -BD 12 35B 28 -8,-2.9 -8,-2.1 -2,-0.4 2,-0.3 -0.881 10.5-152.8-125.5 151.1 -22.9 34.5 83.6 21 77 A V E -BD 11 34B 2 13,-3.0 13,-3.3 -2,-0.3 2,-0.4 -0.878 28.2-109.2-117.9 150.0 -22.3 31.2 81.9 22 78 A E E + D 0 33B 66 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.702 44.2 172.5 -79.5 129.4 -24.5 28.0 81.9 23 79 A M E - D 0 32B 0 9,-3.5 9,-3.5 -2,-0.4 2,-0.4 -0.912 22.7-145.5-130.0 158.2 -23.0 25.2 83.9 24 80 A T E -ED 91 31B 19 67,-2.3 67,-2.2 -2,-0.3 2,-0.3 -0.992 13.7-168.4-123.8 141.8 -24.1 21.8 85.1 25 81 A V E > -ED 90 30B 0 5,-2.0 5,-2.5 -2,-0.4 65,-0.2 -0.967 45.7 -1.2-127.3 144.4 -23.2 20.2 88.4 26 82 A G T 5S- 0 0 6 63,-2.3 4,-0.1 -2,-0.3 36,-0.1 0.003 90.0 -43.0 76.5-179.9 -23.6 16.6 89.6 27 83 A S T 5S+ 0 0 30 1,-0.2 36,-2.6 2,-0.1 37,-0.4 -0.990 131.6 32.3-133.5 121.5 -25.2 13.4 88.1 28 84 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.604 119.4-107.1 -65.5 155.1 -27.8 13.7 86.7 29 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.292 27.0-152.4 -62.5 131.6 -26.6 17.2 85.7 30 86 A Q E < -D 25 0B 27 -5,-2.5 -5,-2.0 -4,-0.1 2,-0.3 -0.933 17.7-134.0-101.7 119.9 -28.2 20.2 87.4 31 87 A T E +D 24 0B 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.3 -0.561 32.2 169.5 -76.4 130.0 -28.2 23.3 85.2 32 88 A L E -D 23 0B 3 -9,-3.5 -9,-3.5 -2,-0.3 2,-0.5 -0.998 33.9-129.0-139.6 143.8 -27.1 26.5 86.9 33 89 A N E -D 22 0B 13 -2,-0.3 88,-2.9 -11,-0.2 89,-0.6 -0.838 33.0-164.1 -91.2 130.2 -26.2 30.0 85.6 34 90 A I E -Df 21 122B 0 -13,-3.3 -13,-3.0 -2,-0.5 89,-0.2 -0.961 19.1-121.2-129.5 124.9 -22.9 31.0 87.1 35 91 A L E -Df 20 123B 12 87,-2.7 89,-3.4 -2,-0.4 2,-0.6 -0.433 26.1-129.9 -64.9 129.9 -21.2 34.4 87.3 36 92 A V E + f 0 124B 1 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.3 -0.731 33.6 177.0 -85.3 116.9 -17.9 34.6 85.6 37 93 A D E > + f 0 125B 16 87,-2.5 89,-3.1 -2,-0.6 3,-0.9 -0.894 25.8 175.7-133.0 103.7 -15.4 36.2 88.0 38 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.6 1,-0.2 183,-0.2 0.437 81.7 69.1 -82.9 2.2 -11.7 36.6 87.3 39 95 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.289 101.0 38.3-103.4 9.2 -11.4 38.4 90.6 40 96 A S < - 0 0 15 -3,-0.9 87,-2.7 84,-0.1 86,-0.1 -0.925 63.2-143.2-148.0 174.2 -11.9 35.5 93.0 41 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.348 61.9 99.5-128.1 3.5 -11.0 31.8 93.1 42 98 A N - 0 0 7 98,-0.1 83,-1.6 89,-0.1 2,-0.9 -0.795 59.7-143.7 -97.8 135.8 -13.9 29.8 94.6 43 99 A F E +G 124 0B 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.885 39.4 171.4 -86.8 108.0 -16.5 27.9 92.7 44 100 A A E +Gh 123 105B 2 79,-2.5 79,-3.1 -2,-0.9 2,-0.4 -0.985 10.9 179.7-130.8 124.5 -19.5 28.7 94.9 45 101 A V E -Gh 122 106B 0 60,-2.6 62,-3.1 -2,-0.4 77,-0.3 -0.964 36.8-101.9-128.2 140.4 -23.2 28.0 94.3 46 102 A G E + h 0 107B 1 75,-3.3 11,-3.1 -2,-0.4 62,-0.1 -0.338 37.4 176.1 -50.9 134.3 -26.4 28.5 96.1 47 103 A A + 0 0 15 60,-2.3 12,-0.2 9,-0.3 -1,-0.1 0.127 56.7 53.4-132.3 18.2 -27.4 25.2 97.7 48 104 A A S S- 0 0 30 59,-0.2 2,-3.1 7,-0.1 5,-0.1 -0.983 98.0 -85.4-158.9 149.6 -30.5 26.2 99.7 49 105 A P + 0 0 98 0, 0.0 59,-0.0 0, 0.0 7,-0.0 -0.224 52.6 168.9 -71.5 64.5 -33.8 27.9 98.9 50 106 A H > - 0 0 53 -2,-3.1 3,-1.4 1,-0.1 59,-0.0 -0.492 41.3-123.9 -62.7 139.5 -32.8 31.6 99.2 51 107 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.695 106.3 59.2 -66.4 -21.5 -35.7 33.8 97.7 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.609 89.3 96.6 -76.1 -13.7 -33.5 35.6 95.2 53 109 A L < - 0 0 22 -3,-1.4 3,-0.1 1,-0.1 68,-0.1 -0.664 56.7-162.0 -92.6 131.2 -32.5 32.3 93.5 54 110 A H S S- 0 0 119 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.812 83.5 -15.4 -68.7 -35.9 -34.1 30.8 90.4 55 111 A R - 0 0 84 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.939 65.3-157.2-157.9 173.3 -32.6 27.5 91.3 56 112 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.979 35.5 -82.1-157.1 160.9 -29.9 26.0 93.5 57 113 A Y - 0 0 0 -11,-3.1 2,-0.9 -2,-0.3 3,-0.1 -0.540 33.7-162.0 -72.5 120.5 -27.6 23.0 93.9 58 114 A Q > - 0 0 65 -2,-0.4 3,-2.0 1,-0.2 4,-0.3 -0.828 5.3-173.2-105.6 90.1 -29.5 20.1 95.5 59 115 A R G > S+ 0 0 45 -2,-0.9 3,-2.1 1,-0.3 6,-0.3 0.849 78.3 67.3 -53.7 -37.0 -26.6 17.9 96.6 60 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.681 96.8 56.2 -59.1 -20.3 -29.0 15.1 97.6 61 117 A L G < S+ 0 0 97 -3,-2.0 2,-0.5 -33,-0.0 -1,-0.3 0.497 91.0 85.8 -90.5 -7.3 -30.0 14.5 94.0 62 118 A S < - 0 0 14 -3,-2.1 3,-0.5 -4,-0.3 -36,-0.1 -0.866 53.7-168.1-102.9 125.6 -26.4 13.9 92.8 63 119 A S S S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.5 -3,-0.0 0.656 88.9 56.5 -76.8 -16.3 -24.9 10.4 92.9 64 120 A T S S+ 0 0 31 -37,-0.4 -1,-0.2 25,-0.1 -38,-0.1 0.497 78.2 118.6 -99.2 -3.9 -21.4 11.8 92.2 65 121 A Y - 0 0 44 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.352 42.6-167.0 -64.3 138.1 -21.2 14.3 95.1 66 122 A R E -I 87 0B 152 21,-2.7 21,-2.4 -2,-0.1 2,-0.2 -0.974 15.6-134.9-132.0 120.8 -18.5 13.8 97.7 67 123 A D E -I 86 0B 70 -2,-0.4 19,-0.3 19,-0.2 21,-0.0 -0.465 9.2-164.3 -69.0 132.6 -18.5 15.7 101.0 68 124 A L E - 0 0 76 17,-2.1 18,-0.2 2,-0.2 -1,-0.1 0.443 35.0-133.2 -92.6 -1.6 -15.2 17.2 102.1 69 125 A R E + 0 0 214 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.924 67.8 112.4 52.2 54.3 -16.7 17.5 105.6 70 126 A K E -I 85 0B 106 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.980 52.8-149.3-159.8 136.2 -15.5 21.1 105.9 71 127 A G E -I 84 0B 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.487 5.5-156.9-103.2 173.8 -17.1 24.4 106.0 72 128 A V E -I 83 0B 12 11,-1.9 11,-2.4 -2,-0.2 2,-0.5 -0.929 4.8-158.7-155.0 130.5 -16.0 27.9 104.8 73 129 A Y E -I 82 0B 128 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.967 13.7-170.6-110.0 123.2 -17.1 31.4 105.9 74 130 A V E -I 81 0B 0 7,-3.6 7,-2.4 -2,-0.5 2,-0.3 -0.902 2.6-174.5-122.2 102.1 -16.3 34.1 103.4 75 131 A P E -I 80 0B 73 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.726 1.4-172.8 -93.3 147.3 -16.8 37.7 104.3 76 132 A Y - 0 0 84 3,-2.7 -2,-0.0 -2,-0.3 5,-0.0 -0.706 43.2 -99.9-121.6 173.9 -16.4 40.6 101.8 77 133 A T S S+ 0 0 156 -2,-0.2 -1,-0.1 1,-0.0 3,-0.1 0.946 123.4 33.0 -61.1 -46.6 -16.4 44.3 102.5 78 134 A Q S S- 0 0 158 1,-0.1 2,-0.1 -3,-0.1 35,-0.1 0.983 130.0 -26.2 -73.2 -78.6 -20.0 44.4 101.4 79 135 A G - 0 0 10 33,-0.3 -3,-2.7 34,-0.0 2,-0.3 -0.364 60.0-121.9-124.8-156.2 -21.6 41.1 102.4 80 136 A K E -IJ 75 111B 33 31,-1.9 31,-2.5 -5,-0.2 2,-0.3 -0.919 7.2-156.8-144.5 162.9 -20.8 37.5 103.2 81 137 A W E -IJ 74 110B 2 -7,-2.4 -7,-3.6 -2,-0.3 2,-0.3 -0.982 5.2-164.1-140.8 154.6 -21.4 33.8 102.3 82 138 A E E +IJ 73 109B 49 27,-2.7 26,-1.9 -2,-0.3 27,-1.4 -0.960 20.9 159.4-126.6 148.7 -21.0 30.5 104.2 83 139 A G E -IJ 72 107B 4 -11,-2.4 -11,-1.9 -2,-0.3 2,-0.4 -0.986 38.8-107.6-163.1 172.5 -20.9 27.1 102.8 84 140 A E E -IJ 71 106B 77 22,-2.1 22,-3.0 -2,-0.3 2,-0.3 -0.895 37.4-130.5-109.4 134.4 -20.0 23.4 102.9 85 141 A L E +IJ 70 105B 1 -15,-3.2 -17,-2.1 -2,-0.4 -15,-0.5 -0.614 40.9 135.1 -92.3 146.7 -17.2 22.1 100.8 86 142 A G E -IJ 67 104B 0 18,-1.4 18,-2.8 -19,-0.3 2,-0.3 -0.934 41.8-115.9-168.5 176.0 -17.4 19.1 98.5 87 143 A T E +IJ 66 103B 19 -21,-2.4 -21,-2.7 -2,-0.3 2,-0.3 -0.924 33.7 157.3-125.8 158.2 -16.5 17.9 95.0 88 144 A D E - J 0 102B 0 14,-1.6 14,-2.6 -2,-0.3 2,-0.3 -0.954 47.5 -73.4-167.0 168.8 -18.8 16.8 92.2 89 145 A L E - J 0 101B 49 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.546 48.4-170.2 -78.0 136.0 -18.8 16.5 88.4 90 146 A V E +EJ 25 100B 2 10,-2.9 10,-2.5 -2,-0.3 2,-0.3 -0.962 9.8 175.4-131.6 138.4 -19.0 19.7 86.5 91 147 A S E -E 24 0B 29 -67,-2.2 -67,-2.3 -2,-0.4 8,-0.1 -0.933 26.2-140.2-133.0 162.4 -19.5 20.5 82.8 92 148 A I > - 0 0 10 4,-0.5 3,-1.9 6,-0.5 6,-0.2 -0.939 14.5-157.5-121.0 103.0 -20.0 23.7 80.7 93 149 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.807 94.7 37.5 -50.8 -40.7 -22.6 22.8 78.1 94 150 A H T 3 S+ 0 0 95 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.330 116.3 64.1-105.4 45.6 -21.4 25.6 75.7 95 151 A G S < S- 0 0 1 -3,-1.9 74,-0.1 1,-0.3 -89,-0.0 -0.532 103.4 -23.7-138.6-152.6 -17.7 25.1 76.5 96 152 A P - 0 0 17 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.272 64.7-111.7 -65.3 152.4 -15.3 22.2 76.0 97 153 A N S S+ 0 0 159 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.424 82.1 107.0 -80.5 61.7 -16.8 18.7 75.7 98 154 A V - 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