==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAR-08 3CKR . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.MIN . 1136 11 9 2 7 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46699.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 756 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 323 28.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 5 0.4 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 . 141 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.0 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 6 0 0 2 1 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 6 3 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 . 9 10 10 12 5 11 4 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 4 2 4 0 0 0 0 0 0 0 0 1 2 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 -6 A K 0 0 153 0, 0.0 175,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 117.1 19.8 -26.1 3.5 2 -5 A K + 0 0 131 1,-0.1 175,-0.4 176,-0.0 3,-0.1 -0.263 360.0 172.5 -51.6 130.1 19.6 -25.0 7.1 3 -4 A G + 0 0 38 1,-0.2 176,-1.9 173,-0.1 177,-0.4 0.220 60.3 64.7-128.1 13.1 16.9 -22.3 7.3 4 -3 A S - 0 0 69 174,-0.2 2,-1.1 175,-0.1 3,-0.2 -0.834 56.0-174.5-140.3 96.2 16.7 -21.8 11.1 5 -2 A F >> + 0 0 15 -2,-0.3 3,-1.4 1,-0.2 4,-0.9 -0.437 12.7 169.9 -94.0 61.1 19.8 -20.3 12.7 6 -1 A V T 34 S+ 0 0 97 -2,-1.1 3,-0.4 1,-0.3 -1,-0.2 0.736 72.9 54.8 -36.5 -42.7 18.7 -20.6 16.3 7 1 A E T 34 S+ 0 0 131 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.877 110.9 43.2 -65.9 -41.8 22.1 -19.8 17.7 8 2 A M T X4 S+ 0 0 8 -3,-1.4 3,-1.2 166,-0.1 164,-0.9 0.447 85.2 110.4 -86.9 -6.6 22.5 -16.5 15.8 9 3 A V T 3< S+ 0 0 55 -4,-0.9 162,-0.1 -3,-0.4 -5,-0.0 -0.498 90.6 6.8 -73.0 140.8 19.0 -15.0 16.3 10 4 A D T 3 S+ 0 0 85 -2,-0.2 -1,-0.3 1,-0.1 161,-0.2 0.717 87.6 135.2 59.6 22.6 18.8 -11.9 18.5 11 5 A N < + 0 0 13 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.544 51.0 79.5 -76.2 -8.3 22.7 -12.0 18.6 12 6 A L E -AB 22 170A 0 158,-2.4 158,-0.9 -4,-0.1 2,-0.3 -0.813 54.8-178.4-108.0 146.5 22.8 -8.2 18.1 13 7 A R E +AB 21 169A 103 8,-2.2 8,-3.7 -2,-0.3 2,-0.3 -0.865 4.6 171.9-132.9 164.0 22.3 -5.3 20.5 14 8 A G E -AB 20 168A 4 154,-1.1 154,-1.1 -2,-0.3 2,-0.6 -0.958 32.8-132.3-172.6 153.0 22.3 -1.5 20.2 15 9 A K > - 0 0 111 4,-0.8 3,-1.9 -2,-0.3 4,-0.0 -0.957 58.4 -91.8-114.4 107.0 21.6 1.8 22.0 16 10 A S T 3 S+ 0 0 52 -2,-0.6 -1,-0.1 1,-0.3 146,-0.0 0.387 107.1 7.6 -19.2 135.6 19.5 4.0 19.6 17 11 A G T 3 S+ 0 0 33 1,-0.1 -1,-0.3 213,-0.1 213,-0.1 0.395 117.2 81.9 66.3 -7.4 21.3 6.3 17.2 18 12 A Q S < S- 0 0 47 -3,-1.9 -2,-0.2 1,-0.2 -1,-0.1 0.298 97.4-112.0-110.2 7.3 24.5 4.7 18.4 19 13 A G - 0 0 16 -5,-0.1 -4,-0.8 17,-0.0 2,-0.4 0.018 27.0 -73.5 89.3 166.8 24.5 1.6 16.2 20 14 A Y E -A 14 0A 10 17,-0.4 17,-2.3 207,-0.3 2,-0.3 -0.879 47.6-173.7-105.5 135.4 24.1 -2.2 16.4 21 15 A Y E -AC 13 36A 29 -8,-3.7 -8,-2.2 -2,-0.4 15,-0.3 -0.933 13.2-147.6-132.1 153.8 26.9 -4.3 17.9 22 16 A V E -AC 12 35A 1 13,-2.2 13,-1.9 -2,-0.3 2,-0.4 -0.743 24.9-110.7-115.9 161.7 27.8 -8.0 18.3 23 17 A E E + C 0 34A 64 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.796 43.3 164.9 -93.6 134.1 29.8 -9.8 21.0 24 18 A M E - C 0 33A 0 9,-2.6 9,-2.8 -2,-0.4 2,-0.4 -0.896 24.3-142.2-139.5 165.5 33.2 -11.2 19.9 25 19 A T E -DC 92 32A 18 67,-1.2 67,-1.8 -2,-0.3 2,-0.3 -0.995 16.5-175.7-135.2 142.9 36.3 -12.6 21.7 26 20 A V E > +DC 91 31A 0 5,-2.0 5,-2.1 -2,-0.4 65,-0.2 -0.877 43.9 23.7-132.6 166.9 40.0 -12.2 20.8 27 21 A G T 5S- 0 0 3 63,-0.8 4,-0.3 -2,-0.3 36,-0.1 0.248 90.2 -59.2 63.0 164.5 43.3 -13.4 22.0 28 22 A S T 5S+ 0 0 28 2,-0.2 36,-2.7 -3,-0.0 37,-0.4 -0.997 129.7 36.1-131.2 125.2 43.9 -16.6 24.1 29 23 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 33,-0.1 0.650 121.5-102.8 -60.9 165.4 42.6 -17.0 26.6 30 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.304 31.1-158.3 -65.2 142.3 39.6 -15.2 25.0 31 25 A Q E < -C 26 0A 28 -5,-2.1 -5,-2.0 -4,-0.3 2,-0.1 -0.987 20.6-127.8-121.9 117.6 38.9 -11.6 25.9 32 26 A T E +C 25 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.352 31.5 173.6 -68.2 144.8 35.4 -10.5 25.3 33 27 A L E -C 24 0A 1 -9,-2.8 -9,-2.6 -2,-0.1 2,-1.0 -0.975 32.7-131.1-153.7 137.3 34.6 -7.3 23.3 34 28 A N E -C 23 0A 18 -2,-0.3 88,-1.9 -11,-0.2 89,-1.1 -0.784 33.5-168.5 -92.1 99.1 31.5 -5.7 21.9 35 29 A I E -Ce 22 123A 0 -13,-1.9 -13,-2.2 -2,-1.0 2,-0.5 -0.532 17.1-122.9 -86.6 154.1 32.3 -5.0 18.3 36 30 A L E -Ce 21 124A 4 87,-2.0 89,-3.1 -15,-0.3 2,-0.4 -0.856 18.6-124.0-104.5 131.2 30.1 -2.8 16.1 37 31 A V E + e 0 125A 4 -17,-2.3 -17,-0.4 -2,-0.5 2,-0.3 -0.574 36.5 168.5 -72.3 123.5 28.5 -4.0 12.9 38 32 A D E > - e 0 126A 0 87,-1.7 89,-2.6 -2,-0.4 3,-1.0 -0.772 23.2-179.4-144.4 96.8 29.4 -1.9 9.9 39 33 A T T 3 S+ 0 0 0 -2,-0.3 158,-0.3 1,-0.3 90,-0.2 0.395 83.4 68.6 -71.4 4.5 28.7 -2.9 6.3 40 34 A G T 3 S+ 0 0 0 88,-0.1 -1,-0.3 156,-0.1 2,-0.3 -0.014 97.2 48.0-116.0 29.5 30.4 0.4 5.2 41 35 A S < - 0 0 1 -3,-1.0 87,-2.2 84,-0.1 92,-0.1 -0.850 56.4-153.9-148.7-175.8 34.0 -0.3 6.2 42 36 A S + 0 0 3 -2,-0.3 2,-0.4 90,-0.2 100,-0.3 0.370 63.5 95.0-150.4 1.6 36.5 -3.1 5.8 43 37 A N - 0 0 5 89,-0.1 83,-1.9 98,-0.1 2,-0.6 -0.831 61.1-146.0-100.6 136.4 38.9 -2.8 8.8 44 38 A F E +F 125 0A 9 -2,-0.4 62,-1.6 81,-0.2 2,-0.3 -0.922 35.1 171.1 -97.7 124.4 38.3 -4.9 11.9 45 39 A A E -Fg 124 106A 0 79,-3.1 79,-1.7 -2,-0.6 2,-0.3 -0.986 17.6-170.1-141.0 151.4 39.4 -2.7 14.8 46 40 A V E -Fg 123 107A 0 60,-2.2 62,-3.3 -2,-0.3 77,-0.2 -0.995 37.9 -93.7-144.5 150.6 39.4 -2.6 18.6 47 41 A G E + g 0 108A 0 75,-2.4 11,-2.6 -2,-0.3 62,-0.1 -0.396 43.3 175.7 -56.0 117.3 40.1 -0.4 21.6 48 42 A A + 0 0 4 60,-1.9 -1,-0.1 -2,-0.2 12,-0.1 -0.229 57.3 30.5-124.9 44.1 43.7 -1.4 22.4 49 43 A A S S- 0 0 26 7,-0.1 9,-0.1 2,-0.1 2,-0.1 -0.898 98.4 -71.2 176.5 160.4 44.5 0.9 25.3 50 44 A P + 0 0 96 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.439 53.2 163.6 -71.3 145.4 42.6 2.7 28.1 51 45 A H > - 0 0 49 3,-0.3 3,-2.6 -2,-0.1 5,-0.1 -0.902 46.1-113.7-163.1 131.3 40.3 5.5 27.1 52 46 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.657 114.5 46.7 -38.0 -35.3 37.4 7.2 29.1 53 47 A F T 3 S+ 0 0 64 64,-0.1 2,-0.5 62,-0.1 66,-0.4 0.600 95.9 88.5 -90.1 -11.7 34.6 6.0 26.9 54 48 A L < - 0 0 20 -3,-2.6 -3,-0.3 1,-0.1 3,-0.1 -0.759 57.6-164.8 -91.0 126.6 35.9 2.4 26.8 55 49 A H S S- 0 0 112 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.723 76.4 -15.1 -79.2 -21.3 34.6 0.1 29.6 56 50 A R - 0 0 93 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.962 69.2-154.5-169.9 167.1 37.4 -2.4 28.8 57 51 A Y - 0 0 76 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.948 26.1 -85.5-153.8 175.6 39.9 -3.3 26.1 58 52 A Y - 0 0 3 -11,-2.6 2,-0.6 -2,-0.3 3,-0.1 -0.707 31.4-163.6 -86.6 126.7 42.2 -5.7 24.2 59 53 A Q > - 0 0 62 -2,-0.4 3,-1.7 1,-0.1 4,-0.3 -0.884 7.0-163.6-117.7 98.5 45.6 -6.3 25.7 60 54 A R G > S+ 0 0 50 -2,-0.6 3,-0.9 1,-0.3 6,-0.2 0.707 85.5 67.8 -51.1 -25.2 48.0 -7.9 23.2 61 55 A Q G 3 S+ 0 0 130 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.180 97.8 51.8 -86.1 19.7 50.4 -8.9 26.0 62 56 A L G < S+ 0 0 91 -3,-1.7 2,-0.6 1,-0.1 -1,-0.2 0.346 88.9 87.9-130.4 0.3 47.9 -11.4 27.5 63 57 A S X - 0 0 9 -3,-0.9 3,-1.5 -4,-0.3 -36,-0.1 -0.903 53.5-166.4-106.0 117.2 47.1 -13.4 24.4 64 58 A S T 3 S+ 0 0 104 -36,-2.7 -1,-0.2 -2,-0.6 -37,-0.0 0.852 94.4 55.9 -67.6 -31.7 49.5 -16.3 23.7 65 59 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.3 -3,-0.1 -38,-0.1 0.284 86.3 121.7 -83.2 10.4 48.0 -16.5 20.2 66 60 A Y < + 0 0 56 -3,-1.5 2,-0.2 -38,-0.2 23,-0.2 -0.111 35.3 174.0 -66.9 172.4 49.0 -12.8 19.7 67 61 A R E -H 88 0A 49 21,-0.7 21,-2.1 871,-0.0 2,-0.5 -0.811 21.8-134.9-179.4 137.6 51.2 -11.8 16.8 68 62 A D E -H 87 0A 60 869,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.916 7.5-161.0-117.2 121.2 52.3 -8.4 15.6 69 63 A L E - 0 0 9 17,-0.6 18,-0.2 -2,-0.5 -1,-0.1 0.461 39.3-130.1 -71.1 -2.8 52.5 -7.3 11.9 70 64 A R E + 0 0 77 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.942 67.7 108.0 50.0 59.0 54.8 -4.4 12.9 71 65 A K E -H 86 0A 112 15,-0.5 15,-2.6 2,-0.0 2,-0.3 -0.964 58.2-133.3-160.6 147.2 52.8 -1.7 11.0 72 66 A G E +H 85 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.684 22.9 175.8-104.3 158.0 50.6 1.2 11.9 73 67 A V E -H 84 0A 9 11,-3.1 11,-3.3 -2,-0.3 2,-0.3 -0.985 9.7-176.7-154.5 160.6 47.3 2.2 10.5 74 68 A Y E -H 83 0A 152 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.975 11.5-150.7-155.8 154.1 44.6 4.8 10.9 75 69 A V E -H 82 0A 1 7,-1.6 7,-1.3 -2,-0.3 2,-0.6 -0.985 8.4-142.8-140.5 129.3 41.2 5.3 9.3 76 70 A P E -H 81 0A 60 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.790 21.8-171.4 -90.3 119.0 39.2 8.5 8.8 77 71 A Y - 0 0 12 3,-2.3 37,-0.0 -2,-0.6 0, 0.0 -0.382 48.3 -78.4 -98.4-178.5 35.5 8.1 9.1 78 72 A T S S- 0 0 82 1064,-1.2 3,-0.1 -2,-0.1 -1,-0.0 0.902 119.7 -10.5 -50.7 -43.9 32.9 10.7 8.3 79 73 A Q S S+ 0 0 164 1063,-0.6 -1,-0.1 34,-0.1 35,-0.1 0.728 128.4 47.3-121.8 -51.5 33.5 12.6 11.5 80 74 A G - 0 0 3 1062,-0.2 -3,-2.3 33,-0.2 2,-0.3 -0.260 60.1-167.1 -88.9 179.5 35.8 10.7 13.9 81 75 A K E -HI 76 112A 105 31,-2.5 31,-2.5 -5,-0.2 2,-0.3 -0.976 5.7-153.7-162.4 154.9 39.0 8.8 13.4 82 76 A W E -HI 75 111A 0 -7,-1.3 -7,-1.6 -2,-0.3 2,-0.5 -0.955 6.4-150.3-135.8 157.3 41.4 6.3 15.0 83 77 A E E +HI 74 110A 97 27,-3.5 27,-2.8 -2,-0.3 26,-2.4 -0.980 30.4 159.4-127.7 118.9 45.1 5.3 14.9 84 78 A G E -HI 73 108A 6 -11,-3.3 -11,-3.1 -2,-0.5 2,-0.5 -0.771 38.5-114.1-133.6 178.9 46.1 1.8 15.7 85 79 A E E -HI 72 107A 92 22,-2.5 22,-2.9 -13,-0.2 -13,-0.2 -0.977 35.7-124.6-118.7 128.0 48.8 -0.8 15.3 86 80 A L E +HI 71 106A 7 -15,-2.6 -17,-0.6 -2,-0.5 -15,-0.5 -0.319 44.3 130.6 -72.8 149.8 48.2 -3.9 13.1 87 81 A G E -HI 68 105A 3 18,-1.6 18,-1.2 -19,-0.3 2,-0.3 -0.749 40.7-112.1-163.4-151.1 48.6 -7.5 14.2 88 82 A T E +HI 67 104A 1 -21,-2.1 -21,-0.7 16,-0.2 2,-0.3 -0.891 33.4 145.8-151.4 178.4 46.7 -10.8 14.2 89 83 A D E - I 0 103A 0 14,-0.8 14,-1.4 -2,-0.3 2,-0.4 -0.904 52.4 -60.0 162.5 175.8 45.2 -13.2 16.6 90 84 A L E - I 0 102A 43 -2,-0.3 -63,-0.8 12,-0.2 2,-0.4 -0.689 46.8-169.8 -87.1 130.3 42.3 -15.6 17.1 91 85 A V E +DI 26 101A 1 10,-3.6 10,-1.4 -2,-0.4 2,-0.3 -0.927 7.7 173.4-119.2 146.8 38.8 -14.2 16.8 92 86 A S E -D 25 0A 29 -67,-1.8 -67,-1.2 -2,-0.4 8,-0.1 -0.840 26.2-137.5-139.4 173.2 35.5 -16.0 17.6 93 87 A I > - 0 0 15 6,-0.5 3,-3.2 4,-0.4 -69,-0.2 -0.747 8.0-157.8-142.7 93.7 31.8 -15.1 17.8 94 88 A P T 3 S+ 0 0 61 0, 0.0 -70,-0.1 0, 0.0 -1,-0.1 0.735 97.1 32.2 -36.3 -41.2 30.0 -16.6 20.9 95 89 A H T 3 S+ 0 0 93 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.060 114.9 69.4-114.2 32.4 26.7 -16.3 19.2 96 90 A G S < S- 0 0 11 -3,-3.2 -3,-0.1 1,-0.2 77,-0.1 -0.528 102.3 -30.6-128.6-163.3 27.8 -17.0 15.7 97 91 A P - 0 0 22 0, 0.0 2,-3.0 0, 0.0 -4,-0.4 -0.319 66.7-115.0 -56.1 132.9 29.1 -19.9 13.7 98 92 A N S S+ 0 0 168 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.357 77.8 113.4 -71.8 67.9 31.1 -22.2 16.0 99 93 A V - 0 0 37 -2,-3.0 -6,-0.5 -6,-0.1 2,-0.4 -0.810 56.2-144.8-129.7 170.5 34.4 -21.5 14.3 100 94 A T + 0 0 81 -2,-0.3 -8,-0.2 -8,-0.1 2,-0.2 -0.859 25.4 178.9-144.1 105.1 37.6 -19.8 15.4 101 95 A V E - 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