==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-OCT-04 1XN2 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.T.TURNER III,L.HONG,G.KOELSCH,A.K.GHOSH,J.TANG . 1596 8 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1068 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 454 28.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 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 . 4 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 . 175 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 158 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 12 1 4 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 20 12 8 12 12 16 4 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 45PA G 0 0 52 0, 0.0 184,-1.4 0, 0.0 185,-0.3 0.000 360.0 360.0 360.0 170.9 46.5 60.0 27.0 2 46PA S + 0 0 91 182,-0.2 2,-0.2 183,-0.1 3,-0.1 -0.740 360.0 160.7-159.1 102.2 48.6 63.2 26.6 3 47PA F >> + 0 0 53 -2,-0.2 3,-2.0 1,-0.1 4,-0.8 -0.524 5.2 166.5-123.4 62.4 47.5 66.7 27.8 4 48PA V G >4 S+ 0 0 112 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.767 71.8 68.2 -47.8 -32.2 50.8 68.6 28.0 5 1 A E G 34 S+ 0 0 116 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.866 107.7 36.3 -58.3 -38.5 48.7 71.8 28.3 6 2 A M G X4 S+ 0 0 3 -3,-2.0 3,-1.2 174,-0.0 172,-0.7 0.495 89.5 114.3 -94.9 -5.3 47.5 70.8 31.7 7 3 A V T << S+ 0 0 36 -4,-0.8 170,-0.1 -3,-0.5 169,-0.0 -0.457 87.6 8.9 -67.7 137.4 50.7 69.1 33.0 8 4 A D T 3 S+ 0 0 84 -2,-0.1 -1,-0.3 149,-0.1 169,-0.3 0.846 84.4 135.0 62.3 38.0 52.2 71.0 35.9 9 5 A N < + 0 0 15 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.378 49.6 84.3 -98.2 6.2 49.2 73.3 36.3 10 6 A L E -AB 20 176A 1 166,-2.7 165,-2.7 10,-0.1 166,-1.1 -0.782 51.2-176.6-110.5 152.6 49.1 73.0 40.1 11 7 A R E +A 19 0A 73 8,-1.8 8,-3.0 -2,-0.3 2,-0.3 -0.936 38.8 63.9-137.4 157.6 51.0 74.7 42.9 12 8 A G E -A 18 0A 4 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.823 61.4-106.5 127.9-166.8 51.0 74.2 46.6 13 9 A K E >> -A 17 0A 60 4,-1.2 4,-1.7 -2,-0.3 3,-1.1 -0.947 37.6 -90.8-159.9 165.3 52.0 71.5 49.2 14 10 A S T 34 S+ 0 0 9 -2,-0.3 1551,-0.5 1,-0.2 325,-0.2 0.784 118.8 53.3 -55.5 -36.8 50.1 69.1 51.5 15 11 A G T 34 S+ 0 0 2 1,-0.2 -1,-0.2 1549,-0.2 221,-0.1 0.756 123.1 25.7 -74.3 -23.5 49.9 71.3 54.5 16 12 A Q T <4 S- 0 0 11 -3,-1.1 -2,-0.2 1,-0.2 -1,-0.2 0.420 113.3-106.9-117.9 -3.6 48.3 74.3 52.7 17 13 A G E < -A 13 0A 2 -4,-1.7 -4,-1.2 1548,-0.1 2,-0.4 -0.001 26.9 -91.0 93.6 158.2 46.5 72.6 49.8 18 14 A Y E -A 12 0A 3 17,-0.4 17,-3.0 215,-0.3 2,-0.3 -0.901 45.3-169.2-107.5 135.9 47.2 72.4 46.0 19 15 A Y E -AC 11 34A 3 -8,-3.0 -8,-1.8 -2,-0.4 2,-0.3 -0.883 15.0-151.8-131.2 160.0 45.6 75.0 43.8 20 16 A V E -AC 10 33A 2 13,-2.6 13,-3.3 -2,-0.3 2,-0.3 -0.921 29.8-106.9-127.3 150.9 45.0 75.8 40.1 21 17 A E E + C 0 32A 62 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.585 43.0 168.4 -80.7 137.0 44.6 79.1 38.4 22 18 A M E - C 0 31A 0 9,-2.7 9,-2.6 -2,-0.3 2,-0.4 -0.902 24.6-141.2-138.9 164.5 41.1 80.1 37.3 23 19 A T E -DC 90 30A 17 67,-2.5 67,-2.1 -2,-0.3 2,-0.4 -0.989 16.8-169.6-128.9 143.0 39.4 83.3 36.0 24 20 A V E > +DC 89 29A 0 5,-2.0 5,-1.9 -2,-0.4 65,-0.2 -0.989 43.5 4.0-131.6 143.5 35.9 84.4 37.0 25 21 A G T 5S- 0 0 5 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 -0.111 89.4 -39.0 84.7-180.0 33.8 87.1 35.6 26 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.4 1,-0.1 37,-0.2 -0.981 130.4 26.2-136.7 116.8 34.0 89.7 32.8 27 23 A P T 5S- 0 0 99 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.658 121.4 -96.7 -66.4 165.3 36.6 91.0 32.3 28 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.240 32.7-157.4 -56.8 132.1 38.4 87.9 33.7 29 25 A Q E < -C 24 0A 28 -5,-1.9 -5,-2.0 -4,-0.1 2,-0.3 -0.964 18.4-136.3-110.4 115.9 39.4 88.1 37.4 30 26 A T E +C 23 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.608 31.8 168.3 -77.9 129.6 42.3 85.7 38.0 31 27 A L E -C 22 0A 2 -9,-2.6 -9,-2.7 -2,-0.3 2,-0.5 -0.989 33.6-126.5-138.7 145.2 42.0 83.7 41.3 32 28 A N E -C 21 0A 2 -2,-0.3 88,-3.3 -11,-0.2 89,-1.0 -0.837 29.8-158.8 -93.8 128.0 43.9 80.7 42.6 33 29 A I E -Ce 20 121A 0 -13,-3.3 -13,-2.6 -2,-0.5 89,-0.3 -0.933 14.2-127.6-118.6 126.4 41.5 77.9 43.6 34 30 A L E -Ce 19 122A 0 87,-2.8 89,-2.9 -2,-0.5 2,-0.8 -0.449 24.3-128.0 -68.0 133.2 42.2 75.0 46.0 35 31 A V E + e 0 123A 1 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.4 -0.782 33.9 178.4 -89.6 111.6 41.5 71.6 44.5 36 32 A D E > + e 0 124A 0 87,-2.1 89,-2.5 -2,-0.8 3,-1.1 -0.874 23.1 174.9-121.8 98.8 39.2 69.8 47.0 37 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.4 1,-0.2 194,-0.2 0.555 79.1 69.8 -78.5 -2.7 37.8 66.3 46.2 38 34 A G T 3 S+ 0 0 0 164,-0.1 1530,-2.5 88,-0.1 2,-0.3 0.363 102.0 39.2 -94.5 7.9 36.2 66.2 49.7 39 35 A S < - 0 0 0 -3,-1.1 87,-3.0 1528,-0.2 92,-0.1 -0.914 62.2-143.7-147.4 173.6 33.5 68.8 49.0 40 36 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.235 62.3 97.1-131.6 15.8 31.2 70.0 46.3 41 37 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.896 57.5-144.7-110.1 137.8 30.9 73.7 46.4 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.874 37.7 161.8 -94.5 118.4 32.7 76.2 44.2 43 39 A A E -Fg 122 104A 0 79,-2.4 79,-3.1 -2,-0.7 2,-0.3 -0.992 20.3-169.5-141.6 150.1 33.4 79.3 46.4 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-3.7 -2,-0.3 77,-0.3 -0.990 36.6 -98.1-138.3 148.6 35.8 82.3 46.3 45 41 A G E + g 0 106A 1 75,-3.2 11,-2.9 -2,-0.3 62,-0.1 -0.388 40.0 176.6 -59.3 136.8 36.7 85.0 48.8 46 42 A A + 0 0 12 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.160 57.8 47.2-134.4 19.7 34.6 88.0 47.8 47 43 A A S S- 0 0 34 59,-0.1 -1,-0.1 7,-0.1 9,-0.1 -0.977 98.8 -75.3-154.6 152.1 35.5 90.6 50.4 48 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.124 51.8 170.4 -55.0 151.2 38.8 91.7 51.9 49 45 A H > - 0 0 37 3,-0.4 3,-1.9 -4,-0.1 995,-0.1 -0.952 44.5-114.0-160.1 144.3 40.6 89.4 54.3 50 46 A P T 3 S+ 0 0 32 0, 0.0 994,-0.3 0, 0.0 993,-0.2 0.745 116.5 45.1 -51.2 -33.4 44.1 89.5 55.9 51 47 A F T 3 S+ 0 0 22 992,-0.1 2,-0.5 64,-0.1 67,-0.3 0.371 96.8 85.4 -97.5 3.0 45.1 86.3 54.0 52 48 A L < - 0 0 18 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.926 47.3-174.3-110.4 123.3 43.8 87.2 50.6 53 49 A H S S+ 0 0 156 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.588 82.8 7.7 -85.2 -12.5 45.9 89.3 48.2 54 50 A R - 0 0 87 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.980 68.1-172.9-160.6 159.4 42.9 89.4 45.8 55 51 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.968 39.2 -77.7-153.1 167.1 39.3 88.4 45.8 56 52 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.569 36.7-161.5 -73.1 120.1 36.2 88.2 43.5 57 53 A Q > - 0 0 86 -2,-0.4 3,-1.8 1,-0.2 4,-0.3 -0.822 7.1-174.8-106.5 92.3 34.6 91.6 42.9 58 54 A R G > S+ 0 0 49 -2,-0.8 3,-2.1 1,-0.3 6,-0.3 0.877 80.4 63.0 -55.4 -37.9 31.1 90.9 41.7 59 55 A Q G 3 S+ 0 0 198 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.706 102.4 52.2 -63.2 -17.1 30.4 94.6 41.0 60 56 A L G < S+ 0 0 100 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.418 92.0 86.8 -98.5 0.9 33.2 94.6 38.4 61 57 A S X - 0 0 11 -3,-2.1 3,-1.0 -4,-0.3 -36,-0.1 -0.903 57.5-165.1-106.4 119.5 31.9 91.6 36.5 62 58 A S T 3 S+ 0 0 102 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.691 90.6 50.7 -73.1 -18.3 29.3 92.4 33.9 63 59 A T T 3 S+ 0 0 31 -37,-0.2 -1,-0.2 -36,-0.1 2,-0.1 0.362 79.0 124.1-102.5 4.0 28.3 88.8 33.6 64 60 A Y < - 0 0 53 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.411 43.5-161.1 -65.4 139.0 27.7 88.2 37.3 65 61 A R E -H 86 0A 145 21,-2.5 21,-2.2 -2,-0.1 2,-0.5 -0.986 10.6-140.1-127.7 122.8 24.2 86.9 38.2 66 62 A D E -H 85 0A 82 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.671 11.7-170.6 -83.3 123.1 22.8 87.2 41.7 67 63 A L E - 0 0 71 17,-1.9 18,-0.2 -2,-0.5 -1,-0.1 0.441 32.7-134.3 -91.3 0.8 20.8 84.1 42.8 68 64 A R E + 0 0 218 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.932 63.9 120.0 46.4 58.6 19.6 85.9 45.9 69 65 A K E - 0 0 94 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.968 56.2-137.1-154.2 130.3 20.4 83.0 48.2 70 66 A G E -H 83 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.452 21.0-166.1 -83.2 161.3 22.7 82.6 51.1 71 67 A V E -H 82 0A 10 11,-2.3 11,-3.3 -2,-0.1 2,-0.4 -0.993 10.2-166.8-152.5 145.8 24.9 79.6 51.6 72 68 A Y E -H 81 0A 90 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 3.4-173.5-135.8 130.2 26.9 78.1 54.5 73 69 A V E -H 80 0A 2 7,-2.3 7,-1.7 -2,-0.4 2,-0.4 -0.967 2.3-170.2-130.6 118.3 29.6 75.4 54.3 74 70 A P E -H 79 0A 8 0, 0.0 1495,-2.7 0, 0.0 2,-0.3 -0.857 8.8-169.7-104.1 143.3 31.2 73.8 57.3 75 71 A Y B -N 1568 0B 6 3,-2.8 3,-0.3 -2,-0.4 1493,-0.2 -0.781 45.5 -89.2-123.4 170.1 34.2 71.5 56.9 76 72 A T S S+ 0 0 52 1491,-2.3 2,-0.4 1,-0.3 1491,-0.2 0.920 124.5 12.4 -44.9 -45.0 36.1 69.2 59.3 77 73 A Q S S+ 0 0 80 1489,-2.1 1489,-0.4 1490,-0.2 -1,-0.3 -0.970 126.6 11.9-137.2 120.6 38.2 72.3 60.0 78 74 A G - 0 0 14 -2,-0.4 -3,-2.8 -3,-0.3 2,-0.3 -0.134 57.1-162.6 101.2 160.0 37.1 75.7 58.8 79 75 A K E -HI 74 110A 55 31,-1.1 31,-2.5 -5,-0.2 2,-0.3 -0.969 3.0-162.6-170.8 163.6 33.9 77.2 57.4 80 76 A W E -HI 73 109A 2 -7,-1.7 -7,-2.3 -2,-0.3 2,-0.4 -0.979 11.0-142.5-152.7 161.5 32.5 80.1 55.5 81 77 A E E +HI 72 108A 105 27,-3.1 26,-2.3 -2,-0.3 27,-1.9 -0.967 33.6 150.4-126.4 143.2 29.2 81.9 54.7 82 78 A G E -HI 71 106A 5 -11,-3.3 -11,-2.3 -2,-0.4 2,-0.4 -0.898 41.4 -93.5-157.5-170.9 28.4 83.4 51.4 83 79 A E E -HI 70 105A 83 22,-2.1 22,-2.9 -2,-0.3 -13,-0.2 -0.955 36.5-128.4-120.7 130.9 26.0 84.5 48.7 84 80 A L E + I 0 104A 1 -15,-3.2 -17,-1.9 -2,-0.4 -16,-0.5 -0.476 42.4 134.0 -79.3 148.2 25.2 82.4 45.7 85 81 A G E -HI 66 103A 2 18,-1.3 18,-3.0 -19,-0.3 2,-0.3 -0.921 41.2-117.2-169.4-177.9 25.4 83.6 42.1 86 82 A T E +HI 65 102A 16 -21,-2.2 -21,-2.5 -2,-0.3 2,-0.3 -0.955 31.1 159.8-135.1 158.1 26.7 82.5 38.8 87 83 A D E - I 0 101A 0 14,-1.5 14,-2.4 -2,-0.3 2,-0.3 -0.965 45.9 -76.7-163.5 172.8 29.3 83.8 36.4 88 84 A L E - I 0 100A 49 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.658 47.1-170.2 -82.6 136.6 31.6 82.8 33.6 89 85 A V E -DI 24 99A 1 10,-2.9 10,-2.6 -2,-0.3 2,-0.3 -0.978 8.8-179.5-131.7 140.5 34.6 80.7 34.6 90 86 A S E -DI 23 98A 32 -67,-2.1 -67,-2.5 -2,-0.4 8,-0.1 -0.925 21.5-143.3-133.4 158.2 37.7 79.6 32.7 91 87 A I > - 0 0 8 6,-0.5 3,-1.5 4,-0.5 6,-0.2 -0.941 11.6-157.1-125.9 102.9 40.8 77.6 33.6 92 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.815 93.7 33.8 -49.2 -42.6 43.9 79.0 31.8 93 89 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.353 114.4 69.6-113.3 49.8 45.9 75.8 32.0 94 90 A G S < S- 0 0 8 -3,-1.5 85,-0.1 1,-0.3 -87,-0.0 -0.618 103.5 -33.7-140.2-161.7 42.9 73.5 31.6 95 91 A P - 0 0 13 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.295 66.9-110.0 -61.7 150.3 40.6 72.6 28.8 96 92 A N S S+ 0 0 165 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.437 78.4 113.5 -84.4 71.3 39.9 75.7 26.5 97 93 A V - 0 0 37 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.801 54.4-145.2-130.3 169.8 36.3 76.1 27.6 98 94 A T E - I 0 90A 79 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.988 21.7-172.6-138.1 128.3 34.3 78.8 29.4 99 95 A V E - 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