==== 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 02-MAY-11 3RSX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16766.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 47 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 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 . 2 4 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 0 101 0, 0.0 3,-1.3 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 2.7 67.5 60.6 -16.9 2 0 A V T 34 + 0 0 125 1,-0.3 3,-0.4 2,-0.2 172,-0.0 0.821 360.0 59.2 -62.8 -32.7 70.7 59.6 -18.7 3 1 A E T 34 S+ 0 0 112 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.705 107.3 48.9 -65.2 -20.3 72.7 61.7 -16.2 4 2 A M T X4 S+ 0 0 6 -3,-1.3 3,-1.4 2,-0.0 164,-0.6 0.630 82.6 109.6 -96.8 -18.1 71.2 59.5 -13.5 5 3 A V T 3< S+ 0 0 54 -4,-0.9 162,-0.1 -3,-0.4 -3,-0.0 -0.381 89.9 8.9 -62.5 132.7 72.0 56.1 -15.0 6 4 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 1,-0.1 161,-0.2 0.766 83.0 136.7 69.3 27.4 74.7 54.2 -13.1 7 5 A N < + 0 0 17 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.385 49.2 86.7 -81.6 0.3 74.8 56.7 -10.3 8 6 A L E +AB 18 166A 0 158,-2.4 158,-1.6 10,-0.1 2,-0.3 -0.888 52.5 168.2-109.1 135.7 74.9 53.9 -7.7 9 7 A R E +AB 17 165A 103 8,-2.1 8,-2.6 -2,-0.4 2,-0.3 -0.798 7.5 128.6-133.2 171.4 78.1 52.3 -6.5 10 8 A G E - B 0 164A 3 154,-0.8 154,-2.7 -2,-0.3 2,-0.4 -0.930 46.7 -86.4 163.7-179.0 79.3 49.9 -3.7 11 9 A K E > - B 0 163A 82 4,-0.5 3,-2.8 -2,-0.3 152,-0.2 -0.916 59.1 -80.9-116.8 145.9 81.1 46.8 -2.6 12 10 A S T 3 S+ 0 0 24 150,-2.7 290,-0.1 -2,-0.4 151,-0.0 -0.152 115.9 3.7 -49.5 119.7 79.6 43.4 -2.4 13 11 A G T 3 S+ 0 0 51 148,-0.0 -1,-0.3 213,-0.0 213,-0.1 0.450 110.2 92.2 84.0 2.6 77.5 43.0 0.8 14 12 A Q S < S- 0 0 29 -3,-2.8 -2,-0.1 1,-0.3 102,-0.1 0.168 90.0-111.2-115.0 17.2 78.0 46.7 1.9 15 13 A G - 0 0 25 -4,-0.2 -4,-0.5 -5,-0.1 2,-0.4 0.061 33.2 -72.8 79.0 169.3 74.9 48.3 0.3 16 14 A Y - 0 0 10 17,-0.4 17,-3.0 207,-0.3 2,-0.3 -0.869 47.4-169.2-102.6 137.9 74.4 50.7 -2.6 17 15 A Y E -AC 9 32A 29 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.3 -0.914 11.0-152.9-128.3 155.7 75.3 54.4 -2.2 18 16 A V E -AC 8 31A 2 13,-2.5 13,-2.6 -2,-0.3 2,-0.3 -0.932 28.9-108.5-123.0 145.1 74.8 57.6 -4.1 19 17 A E E + C 0 30A 68 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.586 44.9 172.6 -71.5 132.5 76.9 60.7 -4.2 20 18 A M E - C 0 29A 0 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.927 23.5-142.2-132.6 163.0 75.3 63.7 -2.4 21 19 A T E -DC 88 28A 20 67,-2.8 67,-2.2 -2,-0.3 2,-0.3 -0.963 15.7-171.0-122.7 146.9 76.4 67.2 -1.3 22 20 A V E > +DC 87 27A 0 5,-1.8 5,-2.6 -2,-0.4 65,-0.2 -0.989 44.5 2.0-135.9 142.8 75.5 68.9 1.9 23 21 A G T 5S- 0 0 6 63,-2.0 4,-0.1 -2,-0.3 36,-0.1 0.049 89.7 -44.5 78.0 175.9 75.9 72.5 3.1 24 22 A S T 5S+ 0 0 29 2,-0.1 36,-2.4 0, 0.0 37,-0.3 -0.986 131.3 32.2-131.7 120.2 77.4 75.7 1.5 25 23 A P T 5S- 0 0 96 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.606 121.3-102.0 -59.4 161.6 79.9 75.4 0.0 26 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.351 30.9-152.7 -64.8 132.2 78.8 71.9 -1.0 27 25 A Q E < -C 22 0A 29 -5,-2.6 -5,-1.8 -4,-0.1 2,-0.3 -0.934 15.7-133.6-104.5 123.3 80.4 69.0 1.0 28 26 A T E +C 21 0A 70 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.626 32.8 166.8 -81.7 130.5 80.6 65.7 -1.0 29 27 A L E -C 20 0A 2 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.5 -0.997 35.0-128.5-144.3 137.3 79.5 62.5 0.9 30 28 A N E -C 19 0A 19 -2,-0.3 88,-2.8 -11,-0.2 89,-0.9 -0.802 33.6-163.8 -86.7 126.1 78.7 58.9 -0.2 31 29 A I E -Ce 18 119A 0 -13,-2.6 -13,-2.5 -2,-0.5 89,-0.3 -0.949 19.0-121.1-126.5 127.8 75.2 58.0 1.2 32 30 A L E -Ce 17 120A 19 87,-3.2 89,-3.7 -2,-0.5 2,-0.7 -0.402 24.2-134.5 -65.4 129.1 73.6 54.6 1.6 33 31 A V E + e 0 121A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.792 32.2 174.9 -90.5 114.8 70.3 54.2 -0.3 34 32 A D E > + e 0 122A 16 87,-2.4 89,-2.8 -2,-0.7 3,-1.1 -0.880 27.4 179.4-132.9 101.9 67.8 52.6 2.1 35 33 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.4 1,-0.2 186,-0.2 0.528 82.1 71.9 -75.2 -2.0 64.1 52.1 1.3 36 34 A G T 3 S+ 0 0 11 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.380 100.4 34.4 -94.2 2.2 63.8 50.5 4.7 37 35 A S < - 0 0 26 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.889 62.4-140.5-148.1 179.4 64.2 53.6 6.9 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.233 62.0 99.8-135.4 11.2 63.2 57.3 6.8 39 37 A N - 0 0 11 89,-0.1 83,-1.7 98,-0.1 2,-0.7 -0.862 56.6-146.5-105.0 136.4 66.1 59.4 8.3 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.927 38.4 165.4 -93.7 112.3 68.7 61.3 6.4 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-3.0 -2,-0.7 2,-0.4 -0.996 14.9-175.6-140.3 123.4 71.7 60.8 8.7 42 40 A V E -Fg 119 103A 0 60,-2.2 62,-3.5 -2,-0.4 77,-0.3 -0.938 35.3-100.3-124.1 145.7 75.4 61.4 8.1 43 41 A G E + g 0 104A 2 75,-3.3 11,-2.8 -2,-0.4 62,-0.1 -0.408 36.3 179.4 -56.6 132.3 78.6 60.9 10.1 44 42 A A + 0 0 14 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.165 56.1 55.9-126.7 17.4 79.6 64.2 11.6 45 43 A A S S- 0 0 38 59,-0.2 2,-2.7 7,-0.1 5,-0.1 -0.964 96.8 -87.0-148.3 157.5 82.8 63.3 13.5 46 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.324 49.9 173.4 -74.4 62.6 86.2 61.7 12.6 47 45 A H > - 0 0 59 -2,-2.7 3,-1.6 1,-0.1 59,-0.0 -0.537 37.9-127.7 -56.7 129.4 85.2 58.1 13.1 48 46 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.652 105.1 58.1 -65.7 -16.6 88.3 56.2 11.9 49 47 A F T 3 S+ 0 0 81 64,-0.1 65,-0.4 69,-0.0 2,-0.4 0.576 90.3 92.4 -80.1 -14.1 86.3 54.0 9.5 50 48 A L < - 0 0 21 -3,-1.6 68,-0.1 1,-0.1 3,-0.1 -0.699 59.5-159.3 -91.3 134.8 84.9 57.0 7.6 51 49 A H S S- 0 0 117 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.827 82.1 -2.5 -70.8 -36.9 86.6 58.4 4.5 52 50 A R - 0 0 82 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.934 66.4-160.9-151.4 163.9 84.8 61.8 5.0 53 51 A Y - 0 0 76 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.992 33.2 -90.5-153.9 153.0 82.3 63.4 7.4 54 52 A Y - 0 0 2 -11,-2.8 2,-0.8 -2,-0.3 -31,-0.1 -0.494 33.4-159.5 -67.5 119.6 79.9 66.3 7.5 55 53 A Q > - 0 0 57 -2,-0.4 3,-1.5 1,-0.2 4,-0.2 -0.848 8.0-174.1-106.5 96.5 81.6 69.4 9.0 56 54 A R G > S+ 0 0 50 -2,-0.8 3,-1.9 1,-0.3 6,-0.2 0.837 79.4 65.5 -59.8 -36.4 78.8 71.7 10.3 57 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.689 98.5 56.0 -58.2 -20.7 81.2 74.5 11.2 58 56 A L G < S+ 0 0 97 -3,-1.5 2,-0.5 -33,-0.0 -1,-0.3 0.400 90.6 89.4 -93.6 0.6 82.1 74.9 7.5 59 57 A S < - 0 0 16 -3,-1.9 3,-0.5 -4,-0.2 -36,-0.1 -0.884 51.3-169.6-111.3 122.1 78.5 75.5 6.3 60 58 A S S S+ 0 0 104 -36,-2.4 -1,-0.1 -2,-0.5 -4,-0.0 0.725 91.0 51.5 -75.2 -20.8 76.8 78.9 6.1 61 59 A T S S+ 0 0 34 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.470 79.7 120.9-100.4 -1.7 73.4 77.4 5.5 62 60 A Y - 0 0 50 -3,-0.5 2,-0.4 -6,-0.2 23,-0.2 -0.383 42.3-167.3 -61.3 135.4 73.4 75.0 8.5 63 61 A R E -H 84 0A 152 21,-2.2 21,-2.2 -2,-0.1 2,-0.3 -0.996 16.3-132.5-129.9 128.6 70.6 75.5 11.0 64 62 A D E -H 83 0A 91 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.577 10.3-165.7 -79.9 135.6 70.5 73.9 14.4 65 63 A L E - 0 0 77 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.455 32.6-133.2 -98.2 -2.4 67.2 72.2 15.4 66 64 A R E + 0 0 217 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.837 67.2 112.5 58.1 38.7 68.3 72.0 19.1 67 65 A K E -H 82 0A 126 15,-0.6 15,-2.9 2,-0.0 2,-0.2 -0.999 54.5-145.7-146.2 134.6 67.2 68.4 19.3 68 66 A G E -H 81 0A 45 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.620 9.8-155.6 -94.8 160.4 69.0 65.0 19.8 69 67 A V E -H 80 0A 5 11,-2.0 11,-2.2 -2,-0.2 2,-0.5 -0.999 3.1-163.3-138.4 132.6 68.0 61.7 18.3 70 68 A Y E -H 79 0A 126 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.981 8.0-174.1-117.9 125.6 68.8 58.1 19.6 71 69 A V E -H 78 0A 12 7,-2.8 7,-1.8 -2,-0.5 2,-0.3 -0.837 1.7-176.0-125.8 93.1 68.3 55.2 17.2 72 70 A P E -H 77 0A 76 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.627 2.1-174.2 -84.7 148.9 68.8 51.7 18.5 73 71 A Y - 0 0 140 3,-2.8 -2,-0.0 -2,-0.3 5,-0.0 -0.680 46.6 -86.2-121.8 179.6 68.6 48.7 16.2 74 72 A T S S+ 0 0 129 -2,-0.2 -1,-0.1 1,-0.1 3,-0.0 0.980 125.7 26.8 -48.9 -62.8 68.7 44.9 17.2 75 73 A Q S S- 0 0 133 34,-0.1 -1,-0.1 -3,-0.1 34,-0.1 0.987 130.1 -29.6 -68.1 -67.4 72.5 44.9 17.1 76 74 A G - 0 0 11 33,-0.3 -3,-2.8 32,-0.1 2,-0.3 -0.069 61.2-113.1-129.4-136.7 73.8 48.4 17.9 77 75 A K E -HI 72 108A 50 31,-2.3 31,-2.9 -5,-0.3 2,-0.3 -0.981 1.5-143.2-161.0 163.2 72.8 52.1 17.5 78 76 A W E -HI 71 107A 16 -7,-1.8 -7,-2.8 -2,-0.3 2,-0.3 -0.976 17.8-169.6-133.9 154.8 73.4 55.5 16.1 79 77 A E E +HI 70 106A 76 27,-2.7 26,-2.7 -2,-0.3 27,-1.6 -0.996 15.7 150.9-142.2 141.0 73.0 58.9 17.8 80 78 A G E -HI 69 104A 4 -11,-2.2 -11,-2.0 -2,-0.3 2,-0.5 -0.935 41.6 -94.5-161.1-178.8 73.0 62.4 16.5 81 79 A E E -HI 68 103A 85 22,-2.4 22,-2.9 -2,-0.3 2,-0.2 -0.940 38.5-131.6-114.9 124.1 72.1 66.1 16.4 82 80 A L E +HI 67 102A 6 -15,-2.9 -17,-2.1 -2,-0.5 -15,-0.6 -0.534 42.6 134.5 -81.2 137.2 69.2 67.3 14.3 83 81 A G E -HI 64 101A 2 18,-1.7 18,-3.0 -19,-0.2 2,-0.3 -0.912 42.2-114.4-158.4-178.4 69.5 70.2 11.9 84 82 A T E +HI 63 100A 17 -21,-2.2 -21,-2.2 -2,-0.3 2,-0.3 -0.917 33.3 154.6-125.7 159.3 68.7 71.4 8.4 85 83 A D E - I 0 99A 0 14,-1.4 14,-2.5 -2,-0.3 2,-0.4 -0.960 47.8 -76.1-165.1 175.0 70.9 72.3 5.5 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.676 47.4-166.6 -84.7 134.4 70.9 72.5 1.7 87 85 A V E -DI 22 97A 2 10,-2.8 10,-2.0 -2,-0.4 2,-0.3 -0.963 8.7-178.8-127.0 137.7 71.3 69.1 -0.1 88 86 A S E -D 21 0A 27 -67,-2.2 -67,-2.8 -2,-0.4 8,-0.1 -0.938 22.8-147.3-129.6 157.4 72.1 68.2 -3.7 89 87 A I > - 0 0 11 6,-0.5 3,-1.6 4,-0.5 6,-0.2 -0.910 12.3-161.0-121.3 98.3 72.4 65.0 -5.7 90 88 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.800 94.0 40.5 -51.7 -39.3 75.1 65.7 -8.4 91 89 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.404 114.0 65.8-104.8 53.3 73.9 62.7 -10.5 92 90 A G S < S- 0 0 8 -3,-1.6 77,-0.1 1,-0.1 79,-0.0 -0.702 103.5 -32.0-143.1-161.1 70.2 63.5 -9.8 93 91 A P - 0 0 20 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.328 67.4-106.4 -63.4 143.5 67.8 66.2 -10.7 94 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.471 80.3 115.4 -71.2 78.1 69.4 69.7 -10.9 95 93 A V - 0 0 38 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.959 53.2-148.9-147.1 160.0 67.9 70.9 -7.7 96 94 A T - 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