==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-MAY-11 3S2O . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.MADDEN,R.GODEMANN,M.A.SMITH,D.HALLETT,J.BARKER,J.KRAEMER . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.2 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 . 1 0.3 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-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 . 48 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.6 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 3 1 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 3 3 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 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,-1.5 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 23.6 -15.4 27.7 -16.9 2 0 A V T 34 + 0 0 124 1,-0.3 171,-0.0 2,-0.2 166,-0.0 0.629 360.0 73.4 -69.4 -12.1 -18.9 28.6 -18.2 3 1 A E T 34 S+ 0 0 101 1,-0.2 -1,-0.3 4,-0.0 165,-0.0 0.938 106.3 37.1 -54.6 -42.3 -20.1 26.1 -15.6 4 2 A M T X4 S+ 0 0 4 -3,-1.5 3,-1.2 165,-0.1 163,-0.6 0.532 85.2 114.1 -95.7 -7.1 -19.2 28.8 -13.1 5 3 A V T 3< S+ 0 0 54 -4,-0.6 161,-0.1 1,-0.3 -3,-0.0 -0.387 89.2 6.2 -69.0 139.5 -20.1 32.1 -14.7 6 4 A D T 3 S+ 0 0 100 1,-0.1 -1,-0.3 149,-0.1 160,-0.2 0.710 83.7 134.1 62.2 24.5 -22.9 34.0 -12.9 7 5 A N < + 0 0 14 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.205 50.3 87.0 -83.9 10.3 -23.1 31.5 -10.0 8 6 A L E +AB 18 165A 0 157,-1.7 157,-1.2 10,-0.1 2,-0.3 -0.943 54.4 171.8-112.1 136.3 -23.1 34.4 -7.4 9 7 A R E +AB 17 164A 153 8,-2.5 8,-2.6 -2,-0.4 2,-0.3 -0.832 9.0 120.6-132.1 174.0 -26.3 36.1 -6.4 10 8 A G E -AB 16 163A 3 153,-1.1 153,-2.7 -2,-0.3 2,-0.4 -0.980 45.6 -81.0 163.5-170.8 -27.5 38.6 -3.8 11 9 A K E > - B 0 162A 89 4,-0.8 3,-3.1 -2,-0.3 4,-0.4 -0.958 55.5 -83.5-133.1 144.0 -29.0 41.8 -2.6 12 10 A S T 3 S- 0 0 32 149,-3.9 291,-0.1 -2,-0.4 150,-0.1 -0.187 114.7 -0.7 -51.3 120.2 -27.6 45.2 -2.4 13 11 A G T 3 S+ 0 0 46 1,-0.1 -1,-0.3 211,-0.0 212,-0.1 0.445 113.1 89.9 78.1 -1.1 -25.6 45.5 0.8 14 12 A Q S < S- 0 0 42 -3,-3.1 -2,-0.2 1,-0.2 98,-0.1 0.239 91.7-117.4-106.0 12.5 -26.4 41.9 2.0 15 13 A G - 0 0 23 -4,-0.4 -4,-0.8 -5,-0.1 2,-0.5 0.016 30.3 -66.7 83.2 169.2 -23.4 40.4 0.3 16 14 A Y E -A 10 0A 10 206,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.896 47.3-168.7-104.1 132.3 -22.7 37.8 -2.4 17 15 A Y E -AC 9 32A 24 -8,-2.6 -8,-2.5 -2,-0.5 2,-0.3 -0.856 9.6-155.7-121.1 150.1 -23.7 34.2 -2.0 18 16 A V E -AC 8 31A 2 13,-2.7 13,-2.4 -2,-0.3 2,-0.3 -0.915 28.7-110.1-119.5 147.2 -23.0 30.9 -3.9 19 17 A E E + C 0 30A 62 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.618 45.1 169.3 -78.0 140.5 -25.2 27.7 -3.8 20 18 A M E - C 0 29A 0 9,-2.2 9,-3.0 -2,-0.3 2,-0.3 -0.929 23.1-139.8-145.1 156.3 -23.5 24.9 -2.0 21 19 A T E -DC 88 28A 16 67,-2.6 67,-1.8 -2,-0.3 2,-0.4 -0.972 13.6-168.4-123.1 146.1 -24.5 21.4 -0.8 22 20 A V E > -DC 87 27A 1 5,-2.2 5,-2.5 -2,-0.3 65,-0.2 -0.992 43.4 -2.4-132.1 143.4 -23.7 19.6 2.4 23 21 A G T 5S- 0 0 4 63,-1.6 4,-0.1 -2,-0.4 36,-0.1 0.108 88.6 -38.0 80.3 173.4 -24.2 16.0 3.7 24 22 A S T 5S+ 0 0 34 2,-0.1 36,-2.6 0, 0.0 37,-0.3 -0.984 131.9 27.4-121.9 125.0 -25.7 12.8 2.3 25 23 A P T 5S- 0 0 97 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.693 119.6-102.1 -63.3 164.2 -28.2 13.1 0.7 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.355 29.5-154.8 -63.1 132.3 -27.1 16.7 -0.3 27 25 A Q E < -C 22 0A 26 -5,-2.5 -5,-2.2 -4,-0.1 2,-0.3 -0.956 18.4-134.3-103.0 123.1 -28.8 19.7 1.5 28 26 A T E +C 21 0A 52 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.602 31.6 170.1 -76.6 128.9 -28.8 22.8 -0.6 29 27 A L E -C 20 0A 3 -9,-3.0 -9,-2.2 -2,-0.3 2,-0.5 -0.990 33.8-128.2-137.9 145.9 -27.7 26.1 1.1 30 28 A N E -C 19 0A 11 -2,-0.3 88,-3.1 -11,-0.2 89,-0.5 -0.856 32.8-167.4 -89.0 131.2 -26.9 29.6 0.0 31 29 A I E -C 18 0A 0 -13,-2.4 -13,-2.7 -2,-0.5 89,-0.3 -0.979 21.6-122.5-131.2 125.2 -23.6 30.7 1.5 32 30 A L E -Ce 17 120A 19 87,-3.2 89,-3.7 -2,-0.4 2,-0.6 -0.442 26.6-131.1 -66.0 131.4 -22.1 34.1 1.7 33 31 A V E - e 0 121A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.801 32.0-179.2 -90.1 121.5 -18.7 34.2 -0.0 34 32 A D E > + e 0 122A 16 87,-2.7 89,-2.9 -2,-0.6 3,-1.0 -0.866 28.1 179.6-136.5 102.8 -16.2 35.9 2.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.400 80.3 71.5 -79.5 9.0 -12.5 36.5 1.6 36 34 A G T 3 S+ 0 0 13 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.241 101.0 31.7-107.0 10.3 -12.1 38.2 5.1 37 35 A S < - 0 0 29 -3,-1.0 87,-3.1 84,-0.1 92,-0.1 -0.913 64.1-138.4-155.6 178.5 -12.4 35.1 7.3 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.327 61.7 98.9-136.4 7.5 -11.5 31.4 7.2 39 37 A N - 0 0 12 89,-0.1 83,-1.7 98,-0.1 2,-0.8 -0.840 60.9-139.1 -97.3 138.9 -14.3 29.3 8.7 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.864 40.8 170.3 -82.4 105.7 -17.0 27.4 6.9 41 39 A A E +Fg 120 102A 0 79,-1.9 79,-2.6 -2,-0.8 2,-0.3 -0.957 9.3 179.6-127.4 141.9 -20.0 28.2 9.2 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.9 -2,-0.3 77,-0.3 -0.996 36.8 -97.3-148.9 143.2 -23.7 27.6 8.7 43 41 A G E + g 0 104A 2 75,-3.1 11,-3.4 -2,-0.3 62,-0.2 -0.376 38.2 171.6 -56.6 133.0 -27.1 28.0 10.3 44 42 A A + 0 0 15 60,-2.1 12,-0.2 9,-0.2 -1,-0.2 0.357 58.0 60.0-125.3 -5.3 -28.0 24.7 12.0 45 43 A A S S- 0 0 38 59,-0.6 2,-3.0 7,-0.1 5,-0.1 -0.931 95.2 -97.7-129.8 150.4 -31.1 25.8 13.9 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.317 48.7 174.5 -69.8 67.1 -34.4 27.3 12.8 47 45 A H > - 0 0 61 -2,-3.0 3,-1.7 1,-0.1 59,-0.0 -0.506 40.4-120.2 -63.3 139.4 -33.6 30.9 13.4 48 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.730 108.8 55.1 -66.4 -23.0 -36.6 32.9 12.1 49 47 A F T 3 S+ 0 0 76 64,-0.1 2,-0.3 65,-0.0 65,-0.3 0.549 89.8 95.9 -76.9 -11.0 -34.6 34.9 9.5 50 48 A L < - 0 0 21 -3,-1.7 3,-0.1 1,-0.2 68,-0.1 -0.632 57.0-161.6 -87.5 142.4 -33.2 31.8 7.9 51 49 A H S S- 0 0 125 -2,-0.3 2,-0.3 1,-0.3 -1,-0.2 0.876 80.6 -4.3 -82.1 -44.5 -34.9 30.2 4.8 52 50 A R - 0 0 95 -22,-0.1 2,-0.3 -7,-0.0 -1,-0.3 -0.874 69.4-163.4-140.2 169.1 -33.2 26.9 5.3 53 51 A Y - 0 0 70 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.983 33.0 -84.9-155.3 160.0 -30.6 25.4 7.7 54 52 A Y - 0 0 2 -11,-3.4 2,-0.6 -2,-0.3 3,-0.1 -0.511 34.2-168.0 -71.1 124.2 -28.2 22.5 8.2 55 53 A Q > - 0 0 63 -2,-0.3 3,-1.0 1,-0.1 4,-0.3 -0.937 4.2-173.6-114.3 101.3 -29.8 19.5 9.7 56 54 A R G > S+ 0 0 46 -2,-0.6 3,-1.6 1,-0.2 6,-0.3 0.786 77.4 70.8 -67.8 -26.7 -27.1 17.1 10.7 57 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.757 95.7 53.9 -64.1 -22.0 -29.5 14.4 11.6 58 56 A L G < S+ 0 0 99 -3,-1.0 2,-0.6 -33,-0.0 -1,-0.3 0.585 91.1 90.5 -84.8 -11.9 -30.4 13.8 7.9 59 57 A S X - 0 0 14 -3,-1.6 3,-0.5 -4,-0.3 -36,-0.1 -0.763 51.5-171.4 -97.6 123.2 -26.8 13.3 6.9 60 58 A S T 3 S+ 0 0 107 -36,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.619 90.3 52.6 -82.0 -10.2 -25.4 9.8 6.9 61 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.392 79.6 118.7-105.0 2.3 -21.9 11.2 6.3 62 60 A Y < - 0 0 52 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.451 42.5-166.9 -73.0 142.6 -21.8 13.8 9.1 63 61 A R E -H 84 0A 145 21,-2.2 21,-2.1 -2,-0.1 2,-0.3 -0.972 15.6-134.8-133.2 118.9 -19.1 13.3 11.8 64 62 A D E -H 83 0A 89 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.530 8.5-163.8 -70.2 129.7 -19.1 15.2 15.1 65 63 A L E - 0 0 81 17,-1.8 18,-0.2 -2,-0.3 -1,-0.1 0.361 33.0-132.7 -89.2 4.0 -15.7 16.7 16.1 66 64 A R E + 0 0 222 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.930 66.6 115.1 42.4 62.2 -17.0 17.1 19.7 67 65 A K E - 0 0 123 15,-0.4 15,-3.1 2,-0.0 -2,-0.2 -0.910 55.0-140.7-162.3 129.0 -15.8 20.7 20.0 68 66 A G E -H 81 0A 46 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.522 10.4-151.8 -90.7 157.8 -17.5 24.1 20.3 69 67 A V E -H 80 0A 6 11,-2.7 11,-2.1 -2,-0.2 2,-0.5 -0.995 6.3-169.1-128.6 133.7 -16.6 27.4 18.6 70 68 A Y E +H 79 0A 132 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.974 7.2 177.9-121.2 119.9 -17.2 30.9 19.9 71 69 A V E -H 78 0A 12 7,-3.2 7,-2.6 -2,-0.5 2,-0.3 -0.881 5.5-179.9-120.7 97.4 -16.6 33.8 17.6 72 70 A P E +H 77 0A 79 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.678 2.5 177.9 -93.0 151.4 -17.4 37.4 18.9 73 71 A Y - 0 0 90 3,-3.1 -2,-0.0 -2,-0.3 0, 0.0 -0.736 48.8 -69.9-138.4-171.5 -17.0 40.6 17.0 74 72 A T S S+ 0 0 140 -2,-0.2 3,-0.0 1,-0.2 -1,-0.0 0.911 126.6 13.9 -53.6 -51.9 -17.6 44.3 17.6 75 73 A Q S S- 0 0 134 34,-0.1 -1,-0.2 33,-0.0 2,-0.2 0.754 130.7 -15.1 -97.2 -27.0 -21.5 44.2 17.6 76 74 A G - 0 0 11 33,-0.1 -3,-3.1 34,-0.0 2,-0.3 -0.554 59.5-125.5-151.0-149.1 -22.4 40.5 18.0 77 75 A K E -HI 72 108A 25 31,-1.8 31,-2.2 -5,-0.3 2,-0.3 -0.991 3.4-139.7-167.4 157.9 -21.2 37.0 17.7 78 76 A W E -HI 71 107A 12 -7,-2.6 -7,-3.2 -2,-0.3 2,-0.3 -0.977 19.8-176.2-124.4 149.5 -21.7 33.5 16.3 79 77 A E E +HI 70 106A 49 27,-2.5 26,-2.4 -2,-0.3 27,-1.5 -0.989 13.1 146.3-139.7 154.1 -21.2 30.2 18.1 80 78 A G E -HI 69 104A 7 -11,-2.1 -11,-2.7 -2,-0.3 2,-0.4 -0.921 42.5 -89.8-168.5-176.4 -21.4 26.6 17.0 81 79 A E E -HI 68 103A 82 22,-1.4 22,-2.8 -2,-0.3 -13,-0.2 -0.945 40.9-124.6-122.0 130.7 -20.4 22.9 17.1 82 80 A L E + I 0 102A 6 -15,-3.1 -17,-1.8 -2,-0.4 -16,-0.4 -0.485 42.3 140.8 -82.6 150.7 -17.6 21.6 14.9 83 81 A G E -HI 64 101A 0 18,-1.2 18,-3.1 -19,-0.2 2,-0.3 -0.956 38.8-121.0-165.8 173.7 -18.0 18.7 12.5 84 82 A T E +HI 63 100A 18 -21,-2.1 -21,-2.2 -2,-0.3 2,-0.3 -0.973 33.0 156.1-126.6 153.1 -17.1 17.4 9.1 85 83 A D E - I 0 99A 0 14,-2.1 14,-2.5 -2,-0.3 2,-0.5 -0.965 48.3 -74.0-159.7 173.8 -19.3 16.4 6.2 86 84 A L E - I 0 98A 48 -2,-0.3 -63,-1.6 12,-0.2 2,-0.4 -0.615 49.8-170.4 -78.7 119.9 -19.3 16.0 2.4 87 85 A V E +DI 22 97A 1 10,-3.6 10,-2.6 -2,-0.5 2,-0.3 -0.880 10.9 167.3-116.2 142.1 -19.4 19.4 0.5 88 86 A S E -DI 21 96A 30 -67,-1.8 -67,-2.6 -2,-0.4 8,-0.1 -0.973 28.7-136.5-145.5 166.0 -19.9 20.3 -3.1 89 87 A I > - 0 0 8 6,-0.5 3,-1.8 4,-0.5 -69,-0.2 -0.910 10.9-159.7-129.2 98.9 -20.6 23.3 -5.3 90 88 A P T 3 S+ 0 0 57 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 0.891 98.1 37.2 -49.8 -55.6 -23.3 22.7 -8.0 91 89 A H T 3 S+ 0 0 97 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.306 116.8 75.1 -89.9 48.4 -22.3 25.6 -10.2 92 90 A G S < S- 0 0 3 -3,-1.8 76,-0.1 -2,-0.6 -72,-0.0 -0.702 102.5 -40.4-135.7-167.5 -18.6 24.8 -9.2 93 91 A P - 0 0 17 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.289 66.7-107.5 -61.8 145.1 -16.0 22.1 -10.2 94 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.483 82.0 107.4 -78.7 76.2 -17.7 18.7 -10.5 95 93 A V - 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