==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-DEC-11 4ACX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.SWAHN,J.HOLENZ,J.KIHLSTROM,K.KOLMODIN,J.LINDSTROM,N.PLOBEC . 370 3 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.6 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 . 112 30.3 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 . 2 0.5 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-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 . 27 7.3 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 4 2 3 3 4 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 1 501 A F >> 0 0 110 0, 0.0 3,-1.5 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 48.7 -22.2 -2.1 -23.0 2 502 A V G >4 + 0 0 130 1,-0.3 3,-0.8 2,-0.2 167,-0.0 0.753 360.0 58.1 -46.8 -44.2 -22.4 -6.0 -23.1 3 1 A E G 34 S+ 0 0 169 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.756 105.6 50.7 -63.7 -28.6 -20.3 -6.3 -26.4 4 2 A M G X4 S+ 0 0 17 -3,-1.5 3,-1.3 2,-0.1 159,-0.6 0.582 85.0 108.9 -85.4 -15.1 -17.3 -4.5 -24.7 5 3 A V T << S+ 0 0 50 -3,-0.8 157,-0.1 -4,-0.6 -3,-0.0 -0.428 87.1 13.0 -65.2 136.8 -17.4 -6.8 -21.6 6 4 A D T 3 S+ 0 0 95 -2,-0.1 -1,-0.2 1,-0.1 156,-0.2 0.678 84.3 133.8 68.6 24.7 -14.3 -9.2 -21.5 7 5 A N < + 0 0 15 -3,-1.3 12,-0.6 84,-0.1 2,-0.3 0.514 52.6 76.3 -81.7 -5.6 -12.5 -7.3 -24.3 8 6 A L E -AB 18 161A 0 153,-2.4 153,-1.5 10,-0.1 2,-0.3 -0.835 55.6-176.4-109.7 147.9 -9.1 -7.3 -22.4 9 7 A R E +A 17 0A 107 8,-1.5 8,-2.6 -2,-0.3 2,-0.2 -0.949 37.9 53.0-136.4 152.4 -6.6 -10.1 -21.9 10 8 A G E -A 16 0A 31 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.765 65.0 -87.0 124.0-167.1 -3.3 -10.3 -19.9 11 9 A K E > -A 15 0A 74 4,-0.8 4,-2.1 -2,-0.2 147,-0.1 -0.838 36.2 -98.1-139.1 172.7 -1.9 -9.7 -16.4 12 10 A S T 4 S+ 0 0 11 -2,-0.2 312,-0.2 1,-0.2 4,-0.1 0.879 118.8 52.6 -60.8 -41.2 -0.3 -6.9 -14.2 13 11 A G T 4 S+ 0 0 22 1,-0.2 -1,-0.2 2,-0.1 208,-0.1 0.849 124.3 22.3 -63.7 -44.2 3.2 -8.0 -15.0 14 12 A Q T 4 S- 0 0 58 1,-0.2 -2,-0.2 100,-0.1 -1,-0.2 0.528 114.3-110.6-107.2 -7.0 3.0 -8.0 -18.8 15 13 A G E < -A 11 0A 9 -4,-2.1 -4,-0.8 17,-0.1 2,-0.4 0.060 24.0 -82.7 95.5 156.0 0.1 -5.6 -19.3 16 14 A Y E -A 10 0A 3 202,-0.4 17,-3.2 17,-0.3 2,-0.3 -0.810 45.6-163.9 -95.9 133.1 -3.6 -5.7 -20.4 17 15 A Y E -AC 9 32A 31 -8,-2.6 -8,-1.5 -2,-0.4 2,-0.3 -0.894 13.0-154.4-123.2 151.9 -4.3 -5.6 -24.1 18 16 A V E -AC 8 31A 1 13,-2.8 13,-2.9 -2,-0.3 2,-0.3 -0.904 29.3-112.9-117.3 144.9 -7.2 -4.8 -26.4 19 17 A E E + C 0 30A 70 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.652 43.7 173.3 -78.1 133.9 -7.7 -6.2 -30.0 20 18 A M E - C 0 29A 1 9,-2.4 9,-2.4 -2,-0.3 2,-0.4 -0.969 25.5-136.7-139.8 154.0 -7.4 -3.4 -32.6 21 19 A T E -DC 88 28A 18 67,-2.6 67,-1.9 -2,-0.3 2,-0.4 -0.946 16.9-166.8-115.4 135.7 -7.4 -3.2 -36.4 22 20 A V E > -DC 87 27A 1 5,-2.3 5,-2.2 -2,-0.4 65,-0.2 -0.977 47.9 -1.6-123.0 134.8 -5.0 -0.9 -38.3 23 21 A G T 5S- 0 0 6 63,-2.2 36,-0.1 -2,-0.4 4,-0.1 -0.109 88.4 -55.0 84.0 178.6 -5.2 0.0 -42.1 24 22 A S T 5S+ 0 0 44 1,-0.2 36,-2.4 2,-0.1 37,-0.4 -0.947 129.9 39.3-140.5 110.9 -7.5 -1.0 -45.0 25 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.519 121.0-108.7 -61.4 148.0 -7.7 -4.0 -45.5 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.370 28.8-155.2 -65.3 130.7 -7.7 -4.3 -41.6 27 25 A Q E < -C 22 0A 31 -5,-2.2 -5,-2.3 -2,-0.1 2,-0.3 -0.924 16.5-133.5-105.2 120.0 -4.6 -5.7 -39.9 28 26 A T E +C 21 0A 52 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.581 33.1 164.3 -78.1 131.9 -5.3 -7.3 -36.5 29 27 A L E -C 20 0A 3 -9,-2.4 -9,-2.4 -2,-0.3 2,-0.5 -0.991 37.7-123.3-145.6 145.6 -2.9 -6.4 -33.6 30 28 A N E -C 19 0A 15 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.788 34.6-160.7 -89.6 127.4 -3.0 -6.8 -29.8 31 29 A I E -Ce 18 119A 0 -13,-2.9 -13,-2.8 -2,-0.5 89,-0.2 -0.969 16.7-120.8-122.7 126.1 -2.5 -3.4 -28.2 32 30 A L E -Ce 17 120A 12 87,-2.9 89,-3.3 -2,-0.4 2,-0.9 -0.312 22.7-131.1 -60.1 129.4 -1.5 -2.5 -24.6 33 31 A V E + e 0 121A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.795 36.7 176.9 -87.1 105.9 -4.0 -0.3 -22.7 34 32 A D E > + e 0 122A 16 87,-2.0 89,-3.2 -2,-0.9 3,-0.7 -0.923 27.5 174.6-121.9 109.0 -1.8 2.4 -21.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 153,-0.6 1,-0.2 181,-0.2 0.414 80.4 67.8 -88.2 2.4 -3.2 5.4 -19.3 36 34 A G T 3 S+ 0 0 12 151,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.184 101.1 42.2-106.1 12.7 0.5 6.6 -18.6 37 35 A S < - 0 0 31 -3,-0.7 87,-3.1 84,-0.2 92,-0.1 -0.907 61.9-146.8-149.3 170.7 1.4 7.6 -22.2 38 36 A S + 0 0 1 90,-0.4 2,-0.3 -2,-0.3 100,-0.2 0.341 62.1 95.4-129.7 5.5 -0.3 9.4 -25.2 39 37 A N - 0 0 14 89,-0.1 83,-1.5 98,-0.1 2,-1.0 -0.794 62.9-140.5-103.1 144.5 1.0 7.9 -28.4 40 38 A F E +F 121 0A 8 -2,-0.3 62,-2.2 81,-0.2 2,-0.5 -0.893 41.8 171.9 -98.3 91.9 -0.7 5.1 -30.5 41 39 A A E +Fg 120 102A 4 79,-1.6 79,-2.8 -2,-1.0 2,-0.3 -0.971 8.0 179.1-113.9 119.7 2.7 3.4 -31.2 42 40 A V E -Fg 119 103A 0 60,-2.0 62,-2.8 -2,-0.5 77,-0.3 -0.938 36.8-100.7-125.6 146.0 2.8 0.0 -33.0 43 41 A G E + g 0 104A 0 75,-2.9 11,-2.9 -2,-0.3 62,-0.2 -0.444 38.1 173.3 -61.6 122.0 5.6 -2.3 -34.1 44 42 A A + 0 0 13 60,-2.8 12,-0.2 9,-0.2 61,-0.1 0.116 60.7 48.6-121.2 19.8 6.0 -1.8 -37.9 45 43 A A S S- 0 0 25 59,-0.4 9,-0.1 7,-0.1 7,-0.1 -0.976 97.5 -81.1-153.4 150.0 9.1 -4.0 -38.4 46 44 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.251 49.6 173.7 -58.8 143.2 10.1 -7.6 -37.4 47 45 A H > - 0 0 51 3,-0.4 3,-1.5 -4,-0.1 59,-0.0 -0.978 44.2-112.8-146.7 146.5 11.4 -8.0 -33.8 48 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.782 120.0 43.0 -54.0 -28.3 12.4 -11.1 -31.7 49 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.523 95.7 93.5 -95.2 -7.5 9.4 -10.5 -29.4 50 48 A L < - 0 0 21 -3,-1.5 -3,-0.4 1,-0.1 3,-0.1 -0.784 45.5-176.2 -93.9 124.2 6.8 -9.6 -32.1 51 49 A H S S+ 0 0 139 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.701 80.5 3.0 -83.9 -24.0 4.6 -12.4 -33.4 52 50 A R - 0 0 88 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.945 69.4-161.7-154.8 163.6 3.1 -9.9 -36.0 53 51 A Y - 0 0 75 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.980 33.0 -87.1-152.5 160.0 3.6 -6.2 -37.1 54 52 A Y - 0 0 0 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.577 34.1-158.2 -72.3 121.5 1.9 -3.3 -38.9 55 53 A Q > - 0 0 64 -2,-0.4 3,-1.0 1,-0.1 4,-0.1 -0.883 8.7-174.7-108.0 95.4 2.6 -3.5 -42.7 56 54 A R G > S+ 0 0 48 -2,-0.7 3,-1.2 1,-0.2 6,-0.3 0.758 80.3 62.1 -59.5 -34.0 2.1 0.1 -44.0 57 55 A Q G 3 S+ 0 0 141 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.741 99.0 56.6 -65.9 -27.2 2.6 -1.0 -47.7 58 56 A L G < S+ 0 0 95 -3,-1.0 2,-0.5 2,-0.0 -1,-0.2 0.415 92.7 87.5 -85.4 0.2 -0.5 -3.3 -47.5 59 57 A S X - 0 0 11 -3,-1.2 3,-0.6 -4,-0.1 -36,-0.1 -0.912 53.3-171.2-109.3 118.9 -2.7 -0.3 -46.4 60 58 A S T 3 S+ 0 0 109 -36,-2.4 -1,-0.1 -2,-0.5 -3,-0.0 0.548 91.4 54.2 -78.5 -10.7 -4.4 1.9 -49.1 61 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.470 80.3 117.4-102.1 -6.1 -5.5 4.3 -46.4 62 60 A Y < - 0 0 46 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.439 43.8-168.6 -67.3 132.4 -2.0 4.9 -44.9 63 61 A R E -H 84 0A 144 21,-2.5 21,-2.3 -2,-0.2 2,-0.3 -0.994 15.5-137.8-125.3 123.5 -0.6 8.4 -45.2 64 62 A D E -H 83 0A 69 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.627 7.3-162.4 -79.4 132.1 3.0 9.2 -44.4 65 63 A L E - 0 0 59 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.473 31.0-130.9 -93.1 -4.0 3.6 12.4 -42.3 66 64 A R E + 0 0 221 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.890 69.3 116.7 52.7 46.2 7.3 12.6 -43.4 67 65 A K E - 0 0 100 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.968 54.6-144.5-146.4 125.4 8.3 13.1 -39.7 68 66 A G E -H 81 0A 52 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.468 7.8-152.3 -86.2 158.9 10.4 10.8 -37.5 69 67 A V E -H 80 0A 7 11,-2.5 11,-2.8 -2,-0.2 2,-0.5 -0.991 9.5-174.7-138.4 122.9 10.0 10.2 -33.8 70 68 A Y E -H 79 0A 122 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.988 4.4-172.7-120.7 114.5 12.8 9.2 -31.4 71 69 A V E +H 78 0A 11 7,-3.3 7,-0.8 -2,-0.5 2,-0.5 -0.751 4.9 178.1-113.3 85.5 11.6 8.4 -27.8 72 70 A P E +H 77 0A 58 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.735 17.4 162.3 -85.5 127.4 14.5 7.8 -25.4 73 71 A Y - 0 0 86 3,-2.3 3,-0.1 -2,-0.5 -2,-0.0 -0.762 49.8 -95.6-134.6 179.2 13.3 7.1 -21.8 74 72 A T S S+ 0 0 135 -2,-0.2 -1,-0.1 1,-0.2 3,-0.0 0.968 119.3 36.7 -62.4 -57.4 14.5 5.7 -18.4 75 73 A Q S S- 0 0 119 -3,-0.0 2,-0.3 1,-0.0 -1,-0.2 0.513 129.9 -36.3 -76.9 -8.2 13.2 2.0 -18.8 76 74 A G - 0 0 6 -3,-0.1 -3,-2.3 2,-0.0 2,-0.3 -0.966 55.9-100.8 177.8-164.2 14.0 1.8 -22.6 77 75 A K E +HI 72 108A 93 31,-3.1 31,-3.2 -2,-0.3 2,-0.3 -0.983 23.9 171.8-148.2 152.5 14.2 3.3 -26.1 78 76 A W E -HI 71 107A 16 -7,-0.8 -7,-3.3 -2,-0.3 2,-0.3 -0.939 4.6-175.3-162.8 142.9 12.1 3.3 -29.4 79 77 A E E +HI 70 106A 73 27,-2.9 27,-2.0 -2,-0.3 26,-1.8 -0.977 19.1 125.7-141.3 150.9 12.2 5.2 -32.7 80 78 A G E -HI 69 104A 8 -11,-2.8 -11,-2.5 -2,-0.3 2,-0.4 -0.901 47.7 -66.3-170.7-159.6 10.0 5.3 -35.9 81 79 A E E -HI 68 103A 84 22,-1.8 22,-3.1 -2,-0.3 2,-0.3 -0.950 37.2-126.9-122.4 138.7 8.0 7.2 -38.4 82 80 A L E + I 0 102A 2 -15,-3.0 -17,-2.1 -2,-0.4 -15,-0.5 -0.606 40.9 142.3 -86.8 143.6 4.7 9.2 -38.0 83 81 A G E -HI 64 101A 0 18,-1.8 18,-3.2 -2,-0.3 2,-0.3 -0.916 38.9-117.7-160.8 179.4 1.7 8.5 -40.2 84 82 A T E +HI 63 100A 23 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.981 34.0 154.1-133.4 144.9 -2.1 8.3 -40.2 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.3 -2,-0.3 2,-0.2 -0.973 48.2 -76.0-160.4 166.8 -4.5 5.4 -41.0 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.537 49.1-173.0 -73.0 130.8 -8.0 4.0 -40.3 87 85 A V E +DI 22 97A 1 10,-3.1 10,-2.5 -2,-0.2 2,-0.3 -0.990 8.8 171.7-130.3 138.4 -8.2 2.4 -36.8 88 86 A S E -D 21 0A 27 -67,-1.9 -67,-2.6 -2,-0.4 8,-0.1 -0.953 27.8-138.8-141.9 158.6 -11.1 0.4 -35.2 89 87 A I > - 0 0 8 4,-0.5 3,-2.0 6,-0.5 6,-0.2 -0.951 12.9-158.3-119.2 101.4 -11.6 -1.7 -32.0 90 88 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.869 95.5 34.1 -49.6 -42.4 -13.6 -4.9 -32.9 91 89 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.117 117.5 64.8-106.0 35.4 -14.8 -5.4 -29.3 92 90 A G S < S- 0 0 9 -3,-2.0 2,-0.1 1,-0.3 -87,-0.1 -0.268 105.6 -21.0-125.9-148.3 -15.1 -1.6 -28.6 93 91 A P - 0 0 14 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.416 66.0-115.0 -68.2 143.6 -17.4 1.1 -30.2 94 92 A N S S+ 0 0 167 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.461 80.1 109.9 -77.2 66.9 -18.8 0.2 -33.6 95 93 A V - 0 0 41 -2,-2.4 -6,-0.5 -6,-0.2 2,-0.4 -0.920 58.2-144.1-139.6 163.3 -16.8 3.0 -35.3 96 94 A T + 0 0 93 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.997 25.0 179.5-134.3 122.5 -13.8 3.6 -37.6 97 95 A V E - 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