==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-MAY-11 3RTH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16409.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 66.6 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 . 109 29.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 43 11.6 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 . 25 6.7 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 . 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 . 2 7 1 2 4 3 1 0 0 0 0 1 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 1 1 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 -1 A F >> 0 0 97 0, 0.0 3,-1.0 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 54.2 66.9 60.2 -17.7 2 0 A V T 34 + 0 0 135 1,-0.2 3,-0.4 2,-0.2 171,-0.0 0.819 360.0 69.4 -59.8 -27.4 70.5 59.5 -18.9 3 1 A E T 34 S+ 0 0 108 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.913 106.5 36.4 -53.7 -44.4 71.7 61.8 -16.2 4 2 A M T X4 S+ 0 0 3 -3,-1.0 3,-1.2 165,-0.1 163,-0.6 0.531 86.9 115.5 -93.4 -10.1 70.7 59.4 -13.4 5 3 A V T 3< S+ 0 0 53 -4,-0.9 161,-0.1 -3,-0.4 -3,-0.0 -0.416 86.0 9.1 -65.1 132.4 71.5 56.0 -15.1 6 4 A D T 3 S+ 0 0 113 149,-0.1 -1,-0.2 1,-0.1 160,-0.2 0.747 82.5 138.1 75.0 27.9 74.2 54.1 -13.3 7 5 A N < + 0 0 17 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.010 48.0 83.3 -96.2 23.4 74.3 56.4 -10.3 8 6 A L E +A 165 0A 2 157,-1.4 157,-1.2 10,-0.1 2,-0.3 -0.995 50.2 173.9-129.7 135.6 74.6 53.6 -7.7 9 7 A R E +AB 164 17A 174 8,-1.9 8,-2.6 -2,-0.4 2,-0.3 -0.835 12.9 137.4-132.0 168.2 77.7 51.8 -6.6 10 8 A G E - B 0 16A 0 153,-0.9 153,-0.5 -2,-0.3 152,-0.4 -0.975 42.0-104.3 174.2 174.3 78.3 49.2 -3.9 11 9 A K > - 0 0 80 4,-0.7 3,-3.8 -2,-0.3 4,-0.5 -0.951 57.3 -71.2-120.0 149.6 79.9 46.0 -2.7 12 10 A S T 3 S- 0 0 48 1,-0.4 -2,-0.0 -2,-0.4 146,-0.0 -0.668 115.3 -9.7 -72.9 127.7 78.2 42.7 -2.2 13 11 A G T 3 S+ 0 0 34 -2,-0.4 -1,-0.4 289,-0.1 212,-0.1 -0.081 105.1 98.0-118.6 83.4 76.5 42.8 0.1 14 12 A Q S < S- 0 0 50 -3,-3.8 -2,-0.2 1,-0.3 98,-0.1 0.190 89.8-112.8-103.0 9.6 77.2 46.1 1.8 15 13 A G - 0 0 12 -4,-0.5 -4,-0.7 17,-0.1 2,-0.4 -0.031 36.4 -61.9 79.8 176.4 74.2 47.7 0.0 16 14 A Y E -B 10 0A 8 17,-0.4 17,-2.9 206,-0.3 2,-0.3 -0.781 45.4-167.2-104.6 140.3 73.8 50.4 -2.6 17 15 A Y E -BC 9 32A 17 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.948 7.6-156.8-131.6 147.6 74.8 54.0 -2.3 18 16 A V E - C 0 31A 4 13,-2.9 13,-2.8 -2,-0.3 2,-0.3 -0.865 30.3-107.0-117.1 151.7 74.2 57.2 -4.2 19 17 A E E + C 0 30A 68 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.624 44.0 175.2 -80.2 134.3 76.3 60.3 -4.2 20 18 A M E - C 0 29A 0 9,-2.4 9,-3.0 -2,-0.3 2,-0.4 -0.964 22.0-144.2-134.0 156.6 74.8 63.2 -2.3 21 19 A T E -DC 88 28A 15 67,-2.5 67,-2.4 -2,-0.3 2,-0.4 -0.979 16.1-173.8-120.5 140.4 75.9 66.8 -1.4 22 20 A V E > +DC 87 27A 1 5,-2.1 5,-2.0 -2,-0.4 65,-0.2 -0.994 43.4 9.6-133.1 136.5 75.0 68.5 1.9 23 21 A G T 5S- 0 0 5 63,-1.1 4,-0.1 -2,-0.4 36,-0.1 0.109 89.4 -47.5 87.3 163.7 75.7 72.1 3.1 24 22 A S T 5S+ 0 0 35 2,-0.1 36,-1.7 3,-0.0 37,-0.2 -0.954 132.3 30.8-116.3 115.5 76.9 75.4 1.6 25 23 A P T 5S- 0 0 98 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.558 122.5 -97.8 -68.6 166.5 79.4 74.9 -0.0 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.331 32.3-156.2 -62.9 129.8 78.4 71.4 -1.0 27 25 A Q E < -C 22 0A 29 -5,-2.0 -5,-2.1 -4,-0.1 2,-0.3 -0.945 17.6-137.6-101.3 115.3 79.9 68.6 1.1 28 26 A T E +C 21 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.562 30.2 166.5 -79.5 132.0 80.0 65.3 -1.0 29 27 A L E -C 20 0A 2 -9,-3.0 -9,-2.4 -2,-0.3 2,-0.6 -0.998 37.1-124.3-143.9 140.9 79.0 62.0 0.7 30 28 A N E -C 19 0A 12 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.764 35.7-168.5 -80.9 119.9 78.2 58.4 -0.3 31 29 A I E -Ce 18 119A 0 -13,-2.8 -13,-2.9 -2,-0.6 2,-0.3 -0.953 20.9-119.9-120.5 131.6 74.8 57.6 1.2 32 30 A L E -Ce 17 120A 14 87,-3.1 89,-2.9 -2,-0.4 2,-0.6 -0.506 22.5-131.6 -72.4 128.4 73.2 54.2 1.3 33 31 A V E + e 0 121A 1 -17,-2.9 -17,-0.4 -2,-0.3 2,-0.4 -0.731 35.3 171.6 -81.5 120.6 69.8 53.9 -0.5 34 32 A D E > - e 0 122A 15 87,-1.9 89,-2.4 -2,-0.6 3,-0.9 -0.894 27.0-179.1-142.6 105.0 67.4 52.2 1.9 35 33 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.6 1,-0.2 185,-0.2 0.278 78.8 75.9 -85.6 12.3 63.6 51.8 1.3 36 34 A G T 3 S+ 0 0 11 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.432 99.4 30.3-103.8 -1.0 63.3 50.1 4.7 37 35 A S < - 0 0 28 -3,-0.9 87,-2.7 84,-0.2 92,-0.1 -0.882 65.5-133.6-147.2-177.3 63.6 53.2 6.9 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.187 62.6 101.3-133.1 17.6 62.8 56.9 6.9 39 37 A N - 0 0 13 98,-0.1 83,-1.8 89,-0.1 2,-0.7 -0.885 54.4-148.5-111.4 138.0 65.8 58.9 8.2 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.0 81,-0.3 2,-0.4 -0.921 39.7 163.7 -93.9 110.2 68.3 60.8 6.3 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-3.1 -2,-0.7 2,-0.3 -0.998 15.1-177.8-136.7 133.0 71.3 60.3 8.7 42 40 A V E -Fg 119 103A 0 60,-2.1 62,-3.7 -2,-0.4 77,-0.3 -0.948 36.5 -97.1-131.0 152.1 75.1 60.8 8.1 43 41 A G E + g 0 104A 1 75,-3.1 11,-2.9 -2,-0.3 62,-0.1 -0.453 36.3 176.5 -59.9 135.0 78.3 60.4 10.0 44 42 A A + 0 0 15 60,-2.0 12,-0.2 9,-0.3 -1,-0.1 0.328 58.5 59.0-120.9 0.4 79.3 63.8 11.5 45 43 A A S S- 0 0 38 59,-0.3 2,-2.9 7,-0.1 5,-0.1 -0.938 95.3 -93.2-138.4 152.5 82.4 62.7 13.4 46 44 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.286 48.7 173.7 -74.8 68.6 85.7 61.1 12.5 47 45 A H > - 0 0 62 -2,-2.9 3,-1.1 1,-0.1 5,-0.0 -0.464 41.3-119.2 -61.2 142.6 84.9 57.4 13.1 48 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.715 108.7 56.0 -59.4 -22.7 87.9 55.3 11.9 49 47 A F T 3 S+ 0 0 73 64,-0.1 65,-0.4 62,-0.0 2,-0.2 0.679 89.0 92.8 -86.9 -17.4 85.8 53.5 9.3 50 48 A L < - 0 0 24 -3,-1.1 3,-0.1 1,-0.1 68,-0.1 -0.511 58.1-157.0 -85.8 143.0 84.6 56.5 7.4 51 49 A H S S- 0 0 119 1,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.642 82.5 -15.0 -83.9 -22.4 86.2 58.1 4.4 52 50 A R - 0 0 85 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.956 63.4-162.0-167.7 175.9 84.5 61.4 5.2 53 51 A Y - 0 0 63 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.981 37.7 -73.0-167.3 157.9 81.7 62.9 7.3 54 52 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.422 34.3-165.9 -60.7 116.9 79.4 65.9 7.7 55 53 A Q > - 0 0 60 -2,-0.4 3,-2.1 1,-0.2 4,-0.2 -0.802 5.0-176.0-102.4 87.7 81.3 68.9 9.1 56 54 A R G > S+ 0 0 53 -2,-0.8 3,-1.8 1,-0.3 6,-0.2 0.802 76.6 71.1 -52.0 -31.2 78.4 71.2 10.1 57 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.688 94.5 54.4 -59.7 -19.4 80.9 73.9 11.1 58 56 A L G < S+ 0 0 101 -3,-2.1 2,-0.5 -33,-0.0 -1,-0.3 0.507 93.3 85.6 -93.7 -2.9 81.7 74.5 7.4 59 57 A S X - 0 0 12 -3,-1.8 3,-0.7 -4,-0.2 -36,-0.1 -0.884 50.5-171.1-116.0 122.7 78.1 75.1 6.3 60 58 A S T 3 S+ 0 0 108 -36,-1.7 -1,-0.1 -2,-0.5 -3,-0.0 0.582 89.1 59.7 -84.3 -10.6 76.3 78.5 6.5 61 59 A T T 3 S+ 0 0 29 -37,-0.2 2,-0.3 -36,-0.1 -1,-0.2 0.391 79.1 119.6 -97.9 4.5 73.0 76.9 5.6 62 60 A Y < - 0 0 53 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.528 42.0-170.6 -75.8 133.6 73.0 74.7 8.7 63 61 A R E -H 84 0A 147 21,-2.1 21,-1.9 -2,-0.3 2,-0.4 -0.989 17.1-136.3-125.5 124.2 70.3 75.1 11.2 64 62 A D E -H 83 0A 77 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.627 11.3-168.7 -80.7 128.3 70.3 73.3 14.6 65 63 A L E - 0 0 83 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.379 32.3-135.2 -92.2 1.6 67.0 71.8 15.7 66 64 A R E + 0 0 213 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.871 64.2 118.2 47.1 51.0 68.3 71.2 19.2 67 65 A K E - 0 0 110 15,-0.4 15,-3.0 2,-0.0 2,-0.2 -0.991 52.3-146.2-148.4 133.0 66.9 67.7 19.4 68 66 A G E -H 81 0A 40 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.553 10.2-153.7 -95.5 165.2 68.8 64.4 19.8 69 67 A V E -H 80 0A 7 11,-2.3 11,-1.9 -2,-0.2 2,-0.5 -0.991 5.5-164.1-144.6 134.6 67.8 61.1 18.3 70 68 A Y E -H 79 0A 122 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.957 5.1-175.8-122.7 115.5 68.5 57.6 19.5 71 69 A V E -H 78 0A 24 7,-2.8 7,-1.9 -2,-0.5 2,-0.2 -0.853 7.4-171.8-114.0 95.9 68.0 54.6 17.1 72 70 A P E -H 77 0A 86 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.604 4.4-171.4 -80.9 148.3 68.6 51.2 18.7 73 71 A Y - 0 0 173 3,-2.3 3,-0.3 -2,-0.2 0, 0.0 -0.523 49.7 -67.2-120.6-167.5 68.6 48.1 16.6 74 72 A T S S- 0 0 129 1,-0.3 2,-0.3 -2,-0.2 3,-0.1 0.896 123.5 -15.0 -50.9 -49.1 68.7 44.4 17.3 75 73 A Q S S+ 0 0 133 33,-0.1 -1,-0.3 34,-0.1 2,-0.1 -0.889 127.1 36.0-151.7 133.2 72.2 44.8 18.8 76 74 A G - 0 0 17 -2,-0.3 -3,-2.3 -3,-0.3 2,-0.3 -0.326 65.4-150.0 102.1 164.3 74.1 48.0 18.1 77 75 A K E -HI 72 108A 32 31,-1.3 31,-3.7 -5,-0.2 2,-0.3 -0.988 12.4-138.9-163.4 157.7 72.9 51.6 17.7 78 76 A W E -HI 71 107A 19 -7,-1.9 -7,-2.8 -2,-0.3 2,-0.4 -0.996 18.4-175.2-132.3 150.3 73.3 55.0 16.2 79 77 A E E +HI 70 106A 57 27,-2.8 26,-3.4 -2,-0.3 27,-1.8 -0.993 14.6 145.1-144.6 137.8 72.8 58.4 17.9 80 78 A G E -HI 69 104A 4 -11,-1.9 -11,-2.3 -2,-0.4 2,-0.4 -0.927 41.8 -95.3-161.9-178.5 72.9 61.9 16.5 81 79 A E E -HI 68 103A 75 22,-1.8 22,-3.2 -2,-0.3 -13,-0.2 -0.920 37.9-121.4-117.4 139.0 71.7 65.5 16.6 82 80 A L E + I 0 102A 8 -15,-3.0 -17,-2.1 -2,-0.4 -15,-0.4 -0.531 42.1 141.8 -87.8 144.9 68.9 66.8 14.3 83 81 A G E -HI 64 101A 1 18,-2.0 18,-3.4 -19,-0.2 2,-0.3 -0.938 38.2-120.5-161.6 175.1 69.3 69.7 11.9 84 82 A T E +HI 63 100A 22 -21,-1.9 -21,-2.1 -2,-0.3 2,-0.3 -0.892 35.1 150.1-124.1 159.7 68.3 71.0 8.5 85 83 A D E - I 0 99A 0 14,-1.3 14,-2.1 -2,-0.3 2,-0.8 -0.951 51.1 -68.4-171.7-179.7 70.5 72.0 5.6 86 84 A L E - I 0 98A 51 -2,-0.3 -63,-1.1 12,-0.2 2,-0.3 -0.740 48.6-170.3 -95.4 109.6 70.7 72.1 1.8 87 85 A V E +DI 22 97A 0 10,-3.1 10,-2.5 -2,-0.8 2,-0.3 -0.757 8.8 169.8-104.8 141.9 70.7 68.7 0.2 88 86 A S E -DI 21 96A 25 -67,-2.4 -67,-2.5 -2,-0.3 8,-0.1 -0.941 27.8-140.2-145.1 164.2 71.3 67.8 -3.5 89 87 A I > - 0 0 10 6,-0.5 3,-1.2 4,-0.4 6,-0.2 -0.920 8.2-163.1-134.9 102.1 72.0 64.8 -5.7 90 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.741 94.7 40.8 -60.1 -30.3 74.6 65.4 -8.5 91 89 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.449 116.0 57.9-115.1 53.0 73.5 62.4 -10.5 92 90 A G S < S- 0 0 2 -3,-1.2 -87,-0.1 1,-0.4 76,-0.1 -0.621 104.8 -25.4-150.2-151.6 69.7 63.0 -9.9 93 91 A P - 0 0 15 0, 0.0 2,-0.8 0, 0.0 -1,-0.4 -0.100 65.9-108.6 -65.9 171.0 67.3 65.9 -10.6 94 92 A N S S+ 0 0 160 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.643 79.1 100.4-105.8 75.4 68.7 69.4 -10.9 95 93 A V - 0 0 46 -2,-0.8 -6,-0.5 -6,-0.2 2,-0.4 -0.974 57.8-140.9-148.2 154.7 67.4 70.9 -7.7 96 94 A T E - 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