==== 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 3RTM . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 369 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16375.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 66.4 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 . 108 29.3 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 . 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 . 40 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.3 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 . 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 . 3 3 4 1 3 4 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 -1 A F >> 0 0 102 0, 0.0 3,-1.6 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 11.4 66.9 60.1 -17.8 2 0 A V G >4 + 0 0 123 1,-0.3 3,-0.9 2,-0.2 170,-0.0 0.799 360.0 66.7 -51.8 -37.3 70.6 59.2 -18.7 3 1 A E G 34 S+ 0 0 124 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.888 108.6 39.4 -48.3 -43.8 72.1 61.6 -16.2 4 2 A M G X4 S+ 0 0 10 -3,-1.6 3,-1.4 164,-0.1 162,-0.7 0.569 89.9 110.1 -86.9 -11.4 70.7 59.4 -13.4 5 3 A V T << S+ 0 0 47 -3,-0.9 160,-0.1 -4,-0.8 87,-0.0 -0.465 89.4 9.3 -63.3 132.3 71.3 56.0 -15.0 6 4 A D T 3 S+ 0 0 94 -2,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.743 83.3 139.0 74.1 24.8 74.1 54.1 -13.2 7 5 A N < + 0 0 5 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.179 48.5 83.8 -84.7 14.3 74.1 56.5 -10.3 8 6 A L E +AB 18 164A 0 156,-1.8 156,-1.3 10,-0.1 2,-0.3 -0.950 49.8 170.2-124.8 140.2 74.4 53.7 -7.7 9 7 A R E +AB 17 163A 110 8,-2.4 8,-3.0 -2,-0.4 2,-0.3 -0.869 9.5 136.1-140.4 169.8 77.5 51.9 -6.5 10 8 A G E -AB 16 162A 4 152,-0.9 152,-1.5 -2,-0.3 2,-0.3 -0.978 42.8 -96.6 173.9-176.6 78.3 49.5 -3.7 11 9 A K E > - B 0 161A 88 4,-0.6 3,-2.8 -2,-0.3 4,-0.5 -0.972 55.6 -77.4-129.9 151.0 80.1 46.3 -2.7 12 10 A S T 3 S- 0 0 46 148,-1.6 290,-0.1 -2,-0.3 149,-0.0 -0.207 118.6 -0.6 -49.0 118.9 78.7 42.8 -2.4 13 11 A G T 3 S+ 0 0 45 1,-0.1 -1,-0.3 288,-0.0 211,-0.1 0.193 112.8 91.8 87.8 -12.6 76.8 42.7 0.9 14 12 A Q S < S- 0 0 47 -3,-2.8 -2,-0.2 1,-0.3 102,-0.1 0.351 89.1-115.9 -98.9 5.1 77.5 46.3 1.8 15 13 A G - 0 0 19 -4,-0.5 -4,-0.6 -5,-0.1 2,-0.4 -0.126 29.8 -69.6 91.6 174.2 74.4 48.0 0.2 16 14 A Y E -A 10 0A 11 17,-0.4 17,-2.9 205,-0.2 2,-0.4 -0.927 45.7-172.2-110.2 136.4 73.8 50.5 -2.5 17 15 A Y E -AC 9 32A 23 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.3 -0.966 12.5-156.6-130.2 145.4 74.7 54.1 -2.3 18 16 A V E -AC 8 31A 3 13,-2.7 13,-3.0 -2,-0.4 2,-0.3 -0.830 32.5-106.2-108.0 151.1 74.1 57.3 -4.3 19 17 A E E + C 0 30A 68 -12,-0.6 2,-0.3 -2,-0.3 72,-0.3 -0.608 45.7 172.3 -74.4 133.2 76.3 60.4 -4.2 20 18 A M E - C 0 29A 0 9,-2.7 9,-3.3 -2,-0.3 2,-0.4 -0.953 22.2-143.1-135.5 160.3 74.7 63.3 -2.4 21 19 A T E -DC 88 28A 16 67,-3.2 67,-2.5 -2,-0.3 2,-0.4 -0.972 12.7-164.3-124.3 147.1 75.9 66.8 -1.2 22 20 A V E > -DC 87 27A 1 5,-2.1 5,-1.8 -2,-0.4 65,-0.2 -0.989 44.8 -6.9-132.3 132.8 74.9 68.5 2.0 23 21 A G T 5S- 0 0 5 63,-2.2 4,-0.2 -2,-0.4 36,-0.1 0.172 88.7 -37.2 78.4 172.0 75.2 72.2 3.0 24 22 A S T 5S+ 0 0 32 2,-0.2 36,-1.9 3,-0.0 37,-0.3 -0.964 131.3 29.3-121.0 123.3 76.8 75.4 1.5 25 23 A P T 5S- 0 0 98 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.697 120.6-102.2 -57.9 165.2 79.4 75.1 0.1 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.413 30.1-157.0 -70.3 136.5 78.3 71.5 -0.9 27 25 A Q E < -C 22 0A 28 -5,-1.8 -5,-2.1 -4,-0.2 2,-0.3 -0.955 16.6-140.5-109.6 109.5 79.9 68.6 1.0 28 26 A T E +C 21 0A 49 -2,-0.6 2,-0.3 -7,-0.3 -7,-0.3 -0.520 27.6 168.3 -66.8 130.3 79.8 65.4 -1.0 29 27 A L E -C 20 0A 2 -9,-3.3 -9,-2.7 -2,-0.3 2,-0.7 -0.994 37.4-120.1-137.1 149.6 79.0 62.1 0.7 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.9 -11,-0.2 89,-1.1 -0.802 36.9-167.1 -83.1 115.4 78.1 58.6 -0.4 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.7 -2,-0.7 2,-0.4 -0.908 19.4-121.3-114.5 134.2 74.7 57.8 1.1 32 30 A L E -Ce 17 120A 16 87,-2.9 89,-3.0 -2,-0.5 2,-0.7 -0.549 21.5-129.7 -77.3 127.9 73.1 54.4 1.3 33 31 A V E + e 0 121A 0 -17,-2.9 2,-0.5 -2,-0.4 -17,-0.4 -0.640 35.3 173.5 -78.7 109.1 69.8 54.0 -0.5 34 32 A D E > + e 0 122A 15 87,-1.9 89,-2.7 -2,-0.7 3,-0.9 -0.899 25.5 176.3-129.9 106.0 67.4 52.4 2.0 35 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.382 78.7 76.3 -83.6 3.3 63.7 51.9 1.3 36 34 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.467 100.0 31.9 -92.5 -3.9 63.4 50.1 4.7 37 35 A S < - 0 0 31 -3,-0.9 87,-2.5 84,-0.2 86,-0.3 -0.943 63.0-137.3-149.9 175.2 63.6 53.3 6.7 38 36 A S + 0 0 1 90,-0.5 2,-0.4 -2,-0.3 100,-0.2 0.234 63.6 97.9-124.6 11.2 62.6 57.0 6.8 39 37 A N - 0 0 12 98,-0.1 83,-1.9 89,-0.1 2,-0.8 -0.855 58.2-143.8-108.0 137.2 65.5 59.0 8.2 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.2 81,-0.3 2,-0.4 -0.911 40.5 166.2 -90.5 113.8 68.1 61.0 6.4 41 39 A A E +Fg 120 102A 0 79,-2.0 79,-3.4 -2,-0.8 2,-0.3 -0.996 12.4 177.9-144.8 126.1 71.1 60.4 8.7 42 40 A V E -Fg 119 103A 0 60,-2.4 62,-3.5 -2,-0.4 77,-0.3 -0.919 35.7 -95.7-138.3 148.2 74.8 60.9 8.1 43 41 A G E + g 0 104A 1 75,-2.8 11,-3.4 -2,-0.3 62,-0.1 -0.421 35.8 170.8 -65.1 135.3 78.1 60.6 10.0 44 42 A A + 0 0 14 60,-2.0 -1,-0.1 9,-0.3 61,-0.1 0.428 58.9 64.9-122.6 -9.2 79.3 63.9 11.6 45 43 A A S S- 0 0 39 59,-0.6 2,-2.3 7,-0.1 9,-0.1 -0.809 94.7-101.0-115.3 155.7 82.2 62.7 13.6 46 44 A P + 0 0 90 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.364 47.2 179.3 -79.5 68.4 85.5 61.2 12.4 47 45 A H > - 0 0 63 -2,-2.3 3,-1.3 1,-0.1 59,-0.0 -0.271 38.5-117.5 -56.3 147.9 84.6 57.5 13.0 48 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.729 110.7 53.2 -72.3 -14.2 87.6 55.4 12.0 49 47 A F T 3 S+ 0 0 74 64,-0.1 2,-0.3 69,-0.0 65,-0.3 0.493 89.4 100.6 -92.3 -4.4 85.7 53.5 9.2 50 48 A L < - 0 0 26 -3,-1.3 3,-0.1 1,-0.1 68,-0.1 -0.667 53.5-164.0 -91.1 137.0 84.4 56.7 7.5 51 49 A H S S- 0 0 121 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.812 81.2 -5.3 -78.4 -35.3 86.0 58.1 4.5 52 50 A R - 0 0 85 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.913 66.9-164.4-152.5 165.1 84.3 61.5 5.0 53 51 A Y - 0 0 67 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.978 35.1 -83.7-161.3 157.0 81.7 63.0 7.3 54 52 A Y - 0 0 2 -11,-3.4 2,-0.8 -2,-0.3 3,-0.1 -0.442 32.4-164.2 -69.8 119.3 79.4 66.0 7.6 55 53 A Q > - 0 0 63 -2,-0.3 3,-2.2 1,-0.1 4,-0.2 -0.809 6.2-176.3-105.6 87.5 81.2 69.0 9.1 56 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.734 76.1 71.5 -55.9 -27.6 78.3 71.2 10.1 57 55 A Q G 3 S+ 0 0 146 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.613 95.0 55.8 -64.4 -13.1 80.7 74.0 11.1 58 56 A L G < S+ 0 0 95 -3,-2.2 2,-0.6 1,-0.1 -1,-0.2 0.474 90.1 88.9 -95.9 -2.2 81.4 74.6 7.4 59 57 A S X - 0 0 12 -3,-1.5 3,-1.1 -4,-0.2 -36,-0.1 -0.858 50.2-171.1-113.0 116.6 77.8 75.2 6.3 60 58 A S T 3 S+ 0 0 103 -36,-1.9 -1,-0.1 -2,-0.6 -4,-0.0 0.723 91.9 54.6 -70.5 -19.8 76.2 78.6 6.4 61 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.333 81.4 116.2-102.0 7.3 72.9 77.0 5.7 62 60 A Y < - 0 0 52 -3,-1.1 2,-0.4 -6,-0.2 23,-0.2 -0.542 42.7-172.2 -72.7 143.0 73.0 74.6 8.6 63 61 A R E -H 84 0A 150 21,-2.2 21,-2.5 -2,-0.2 2,-0.3 -0.971 18.7-134.4-142.4 121.3 70.3 75.1 11.3 64 62 A D E -H 83 0A 86 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.580 8.7-165.9 -75.2 128.1 70.2 73.3 14.6 65 63 A L E - 0 0 84 17,-1.9 18,-0.2 -2,-0.3 -1,-0.1 0.356 35.5-131.9 -86.1 0.6 66.7 71.9 15.6 66 64 A R E + 0 0 217 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.867 68.7 107.9 50.1 45.8 68.1 71.4 19.2 67 65 A K E - 0 0 127 15,-0.5 15,-3.2 2,-0.0 2,-0.2 -0.986 56.1-141.4-146.4 149.9 66.8 67.9 19.5 68 66 A G E -H 81 0A 45 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.638 6.5-146.5-106.2 167.5 68.4 64.5 19.5 69 67 A V E -H 80 0A 5 11,-1.9 11,-2.0 -2,-0.2 2,-0.5 -1.000 4.5-164.3-134.7 139.0 67.5 61.1 18.0 70 68 A Y E -H 79 0A 124 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.979 7.0-177.9-120.9 121.2 68.1 57.6 19.3 71 69 A V E +H 78 0A 17 7,-3.3 7,-2.0 -2,-0.5 2,-0.2 -0.793 5.7 177.0-121.8 89.7 67.7 54.7 16.9 72 70 A P E +H 77 0A 85 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.625 6.7 173.2 -82.5 150.1 68.3 51.3 18.5 73 71 A Y E > -H 76 0A 97 3,-2.8 3,-1.1 -2,-0.2 -2,-0.0 -0.787 48.6 -67.8-144.1-167.9 67.8 48.1 16.4 74 72 A T T 3 S+ 0 0 127 1,-0.3 2,-0.2 -2,-0.2 -1,-0.0 0.917 124.5 5.5 -57.9 -56.6 68.4 44.4 16.8 75 73 A Q T 3 S+ 0 0 155 34,-0.1 -1,-0.3 -3,-0.0 2,-0.2 -0.522 128.8 14.1-127.0 63.6 72.2 44.3 16.9 76 74 A G E < -H 73 0A 14 -3,-1.1 -3,-2.8 -2,-0.2 2,-0.3 -0.839 58.0-134.5 157.2 167.2 73.3 48.0 16.9 77 75 A K E -HI 72 108A 25 31,-1.7 31,-3.1 -5,-0.2 2,-0.3 -0.993 2.4-160.8-144.5 156.0 72.4 51.6 17.3 78 76 A W E +HI 71 107A 10 -7,-2.0 -7,-3.3 -2,-0.3 2,-0.3 -0.983 14.9 178.5-131.3 155.0 72.8 55.1 15.9 79 77 A E E +HI 70 106A 55 27,-1.8 26,-2.7 -2,-0.3 27,-1.8 -0.985 13.8 134.1-154.3 143.9 72.3 58.3 17.7 80 78 A G E -HI 69 104A 6 -11,-2.0 -11,-1.9 -2,-0.3 2,-0.4 -0.919 45.7 -70.0-175.2-164.3 72.7 62.0 16.7 81 79 A E E -HI 68 103A 80 22,-2.6 22,-3.2 -2,-0.3 2,-0.3 -0.938 37.4-129.8-123.7 131.2 71.6 65.5 16.5 82 80 A L E + I 0 102A 2 -15,-3.2 -17,-1.9 -2,-0.4 -15,-0.5 -0.576 43.2 131.2 -81.9 142.3 68.7 66.9 14.5 83 81 A G E -HI 64 101A 1 18,-1.4 18,-2.6 -19,-0.3 2,-0.3 -0.935 43.5-112.4-164.5-177.4 69.1 69.9 12.2 84 82 A T E +HI 63 100A 19 -21,-2.5 -21,-2.2 -2,-0.3 2,-0.3 -0.968 33.9 153.3-130.3 152.0 68.3 71.1 8.7 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.1 -2,-0.3 2,-0.6 -0.928 49.0 -72.9-156.9-179.3 70.5 72.0 5.7 86 84 A L E - I 0 98A 51 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.761 46.0-164.2 -90.6 121.3 70.5 72.2 1.9 87 85 A V E +DI 22 97A 2 10,-4.3 10,-2.7 -2,-0.6 2,-0.3 -0.843 10.8 173.9-111.0 137.6 70.6 68.8 0.2 88 86 A S E -D 21 0A 29 -67,-2.5 -67,-3.2 -2,-0.4 8,-0.1 -0.974 23.4-147.4-142.0 152.4 71.4 68.0 -3.5 89 87 A I > - 0 0 9 6,-0.4 3,-0.6 4,-0.4 -69,-0.2 -0.880 10.2-160.5-126.1 95.7 71.9 64.8 -5.6 90 88 A P T 3 S+ 0 0 52 0, 0.0 2,-1.5 0, 0.0 -1,-0.2 0.877 90.4 42.4 -45.9 -59.0 74.5 65.4 -8.4 91 89 A H T 3 S+ 0 0 84 -72,-0.3 -84,-0.1 -84,-0.1 -72,-0.1 -0.460 115.5 59.9 -87.9 63.9 73.4 62.5 -10.7 92 90 A G S < S- 0 0 11 -2,-1.5 75,-0.1 -3,-0.6 -87,-0.1 -0.773 102.1 -21.8-164.6-163.3 69.7 63.2 -10.1 93 91 A P - 0 0 18 0, 0.0 2,-1.6 0, 0.0 -4,-0.4 -0.240 66.7-111.2 -64.6 152.3 67.2 66.0 -10.7 94 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.595 79.6 100.5 -89.1 78.1 68.6 69.4 -11.0 95 93 A V - 0 0 38 -2,-1.6 -6,-0.4 -6,-0.1 2,-0.3 -0.860 56.1-143.8-145.6 173.8 67.3 70.9 -7.7 96 94 A T - 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