==== 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 11-MAR-08 3CID . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,J.CUMMING . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 521 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 221 28.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 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 . 89 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 9 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 5 7 5 5 6 8 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 58 A G 0 0 55 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 111.5 36.6 -15.0 29.4 2 59 A S + 0 0 106 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.376 360.0 60.3-101.1 3.0 33.8 -17.1 28.1 3 60 A F >> + 0 0 59 1,-0.1 3,-2.3 2,-0.1 4,-0.9 -0.255 56.7 150.0-123.9 45.4 32.5 -14.8 25.3 4 61 A V T 34 + 0 0 112 -3,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.736 65.4 66.7 -49.9 -28.1 35.6 -14.5 23.2 5 62 A E T 34 S+ 0 0 97 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.763 109.2 37.8 -69.9 -20.3 33.6 -14.0 20.0 6 63 A M T X4 S+ 0 0 12 -3,-2.3 3,-1.4 171,-0.0 172,-0.7 0.563 88.9 111.5-105.4 -11.5 32.4 -10.7 21.3 7 64 A V T 3< S+ 0 0 37 -4,-0.9 170,-0.1 1,-0.3 -3,-0.0 -0.407 88.5 10.1 -63.9 136.8 35.6 -9.5 23.0 8 65 A D T 3 S+ 0 0 88 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.737 85.1 132.8 66.4 25.4 37.2 -6.5 21.3 9 66 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.3 0.390 49.4 86.3 -87.5 4.3 34.1 -6.0 19.0 10 67 A L E -AB 20 176A 0 166,-2.4 165,-2.5 10,-0.1 166,-0.9 -0.782 50.9-177.6-108.1 150.9 34.0 -2.2 19.6 11 68 A R E +A 19 0A 74 8,-1.7 8,-2.9 -2,-0.3 2,-0.3 -0.943 37.7 57.6-136.6 157.7 35.8 0.7 18.0 12 69 A G E -A 18 0A 7 158,-0.5 2,-0.3 161,-0.3 6,-0.2 -0.835 63.3 -97.8 126.3-161.7 35.8 4.4 18.6 13 70 A K E >> -A 17 0A 63 4,-1.3 4,-2.1 -2,-0.3 3,-1.3 -0.976 35.7 -95.6-161.2 158.9 36.6 6.9 21.4 14 71 A S T 34 S+ 0 0 11 -2,-0.3 325,-0.2 1,-0.3 326,-0.1 0.845 117.3 54.3 -49.8 -42.2 34.8 8.9 24.0 15 72 A G T 34 S+ 0 0 23 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.698 123.9 22.9 -69.9 -22.5 34.5 12.1 22.0 16 73 A Q T <4 S- 0 0 50 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.408 115.4-106.9-122.6 -2.3 32.9 10.5 18.9 17 74 A G E < -A 13 0A 9 -4,-2.1 -4,-1.3 17,-0.1 2,-0.4 0.010 26.1 -87.0 95.3 157.2 31.3 7.4 20.5 18 75 A Y E -A 12 0A 2 215,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.887 44.7-166.9-104.0 133.5 31.9 3.7 20.5 19 76 A Y E -AC 11 34A 4 -8,-2.9 -8,-1.7 -2,-0.4 2,-0.3 -0.887 14.3-153.3-127.6 154.8 30.4 1.6 17.7 20 77 A V E -AC 10 33A 1 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.905 29.7-110.5-120.6 147.3 29.7 -2.1 16.9 21 78 A E E + C 0 32A 60 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.629 43.1 170.4 -79.6 136.5 29.4 -3.7 13.5 22 79 A M E - C 0 31A 0 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.902 24.3-138.7-137.6 164.5 25.9 -4.8 12.5 23 80 A T E -DC 90 30A 16 67,-2.4 67,-2.0 -2,-0.3 2,-0.4 -0.977 15.4-170.0-127.0 144.0 24.2 -6.1 9.4 24 81 A V E > +DC 89 29A 1 5,-1.9 5,-2.0 -2,-0.4 65,-0.2 -0.995 46.1 6.2-133.6 139.2 20.7 -5.1 8.2 25 82 A G T 5S- 0 0 5 63,-2.0 4,-0.1 -2,-0.4 36,-0.1 -0.048 88.3 -47.4 86.4 173.7 18.6 -6.6 5.4 26 83 A S T 5S+ 0 0 31 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.981 130.4 30.4-133.3 116.6 18.8 -9.6 3.0 27 84 A P T 5S- 0 0 94 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.588 121.9-100.6 -68.3 157.5 21.4 -9.9 1.7 28 85 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.208 30.1-155.0 -55.0 130.0 23.2 -8.3 4.7 29 86 A Q E < -C 24 0A 30 -5,-2.0 -5,-1.9 -4,-0.1 2,-0.3 -0.944 18.5-135.0-106.3 117.8 24.2 -4.7 4.5 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.567 31.9 166.8 -79.1 132.0 27.1 -3.9 6.8 31 88 A L E -C 22 0A 4 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.5 -0.995 35.4-124.7-144.0 145.4 26.9 -0.8 9.0 32 89 A N E -C 21 0A 4 -2,-0.3 88,-2.8 -11,-0.2 89,-0.9 -0.819 33.3-159.4 -90.4 130.5 28.8 0.6 12.0 33 90 A I E -Ce 20 121A 0 -13,-3.0 -13,-2.7 -2,-0.5 89,-0.3 -0.949 16.5-124.3-124.6 123.7 26.4 1.4 14.8 34 91 A L E -Ce 19 122A 13 87,-3.1 89,-3.3 -2,-0.5 2,-0.8 -0.367 25.1-132.3 -59.1 126.0 26.9 3.7 17.8 35 92 A V E + e 0 123A 2 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.750 33.3 177.5 -84.5 112.2 26.3 1.8 21.1 36 93 A D E > + e 0 124A 9 87,-2.2 89,-2.4 -2,-0.8 3,-1.1 -0.856 25.9 174.5-125.9 101.3 23.9 4.1 23.1 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.4 1,-0.2 194,-0.2 0.532 80.3 70.1 -77.9 -2.7 22.6 3.1 26.5 38 95 A G T 3 S+ 0 0 12 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.364 100.9 37.0 -96.5 4.7 21.0 6.5 26.7 39 96 A S < - 0 0 9 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.896 63.9-141.1-144.8 175.1 18.3 6.0 24.1 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.306 63.3 97.3-129.1 9.8 16.0 3.3 22.9 41 98 A N - 0 0 5 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.854 58.1-144.9-104.4 137.7 15.7 3.5 19.1 42 99 A F E +F 123 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.900 37.9 166.6 -95.2 115.3 17.6 1.5 16.5 43 100 A A E -Fg 122 104A 0 79,-2.4 79,-3.1 -2,-0.7 2,-0.3 -0.998 16.0-173.5-138.2 138.2 18.1 4.0 13.7 44 101 A V E -Fg 121 105A 0 60,-2.4 62,-2.9 -2,-0.4 77,-0.3 -0.972 36.6 -98.0-133.4 146.4 20.4 4.0 10.7 45 102 A G E + g 0 106A 1 75,-3.1 11,-2.9 -2,-0.3 62,-0.1 -0.408 40.5 173.0 -58.0 132.9 21.3 6.5 7.9 46 103 A A + 0 0 10 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.143 57.8 45.8-130.5 15.0 19.1 5.5 4.9 47 104 A A S S- 0 0 29 59,-0.3 -1,-0.1 7,-0.1 7,-0.1 -0.981 98.7 -70.6-155.5 154.1 19.8 8.4 2.6 48 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.121 52.2 173.0 -47.5 138.0 22.9 10.3 1.3 49 106 A H > - 0 0 47 3,-0.4 3,-2.5 -4,-0.1 5,-0.1 -0.969 42.4-119.8-152.7 137.2 24.7 12.5 3.9 50 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.740 115.7 44.3 -45.8 -30.3 28.0 14.5 3.8 51 108 A F T 3 S+ 0 0 90 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.384 100.1 82.3-100.7 2.7 29.3 12.5 6.7 52 109 A L < - 0 0 21 -3,-2.5 -3,-0.4 1,-0.1 3,-0.1 -0.917 44.3-178.5-111.7 130.4 28.2 9.0 5.5 53 110 A H S S+ 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.334 80.9 20.4-104.2 5.4 30.1 6.9 3.0 54 111 A R + 0 0 76 -5,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.967 66.0 177.5-165.0 154.9 27.4 4.2 3.3 55 112 A Y - 0 0 67 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.985 40.8 -76.8-159.1 161.7 23.8 3.8 4.3 56 113 A Y - 0 0 2 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.484 37.3-159.7 -65.3 122.2 20.9 1.4 4.6 57 114 A Q > - 0 0 64 -2,-0.3 3,-1.7 1,-0.2 4,-0.2 -0.862 7.2-173.2-111.4 96.8 19.2 0.8 1.2 58 115 A R G > S+ 0 0 44 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.805 80.8 62.4 -56.7 -35.6 15.8 -0.5 1.8 59 116 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.621 100.6 55.4 -71.5 -10.6 15.1 -1.3 -1.9 60 117 A L G < S+ 0 0 95 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.424 90.5 88.3 -99.1 -0.4 17.9 -3.8 -1.9 61 118 A S X - 0 0 11 -3,-1.6 3,-1.0 -4,-0.2 -36,-0.1 -0.887 55.0-166.4-105.5 118.0 16.5 -5.8 1.0 62 119 A S T 3 S+ 0 0 103 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.693 93.6 51.7 -71.6 -17.9 14.1 -8.6 0.3 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.385 79.6 125.0-100.2 1.0 13.2 -8.8 4.0 64 121 A Y < - 0 0 56 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.398 39.9-167.9 -61.0 133.1 12.4 -5.1 4.3 65 122 A R E -H 86 0A 144 21,-2.3 21,-2.2 -2,-0.1 2,-0.4 -0.980 13.1-141.7-129.4 119.3 9.0 -4.3 5.7 66 123 A D E -H 85 0A 80 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.661 8.4-165.4 -82.6 124.4 7.6 -0.8 5.6 67 124 A L E - 0 0 76 17,-2.4 18,-0.2 -2,-0.4 -1,-0.1 0.520 30.8-133.8 -85.5 -5.0 5.6 0.3 8.7 68 125 A R E + 0 0 229 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.837 66.7 117.0 57.3 36.6 4.2 3.3 6.9 69 126 A K E -H 84 0A 104 15,-0.5 15,-3.0 2,-0.0 -1,-0.2 -0.998 58.9-134.4-138.3 137.8 4.9 5.5 9.9 70 127 A G E -H 83 0A 53 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.471 19.9-159.2 -86.1 162.3 7.2 8.5 10.5 71 128 A V E -H 82 0A 8 11,-1.9 11,-2.5 -2,-0.1 2,-0.4 -0.999 8.8-169.5-146.8 141.3 9.5 8.9 13.5 72 129 A Y E -H 81 0A 88 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 1.0-173.8-133.0 127.6 11.2 11.8 15.2 73 130 A V E -H 80 0A 9 7,-1.9 7,-1.3 -2,-0.4 2,-0.9 -0.939 4.8-168.1-126.8 112.8 13.9 11.7 17.9 74 131 A P E -H 79 0A 48 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.829 15.2-171.5-100.1 101.4 15.1 14.8 19.6 75 132 A Y - 0 0 48 3,-2.4 -36,-0.0 -2,-0.9 -2,-0.0 -0.295 40.6-104.8 -81.4 172.9 18.3 14.0 21.6 76 133 A T S S+ 0 0 113 1,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.912 121.9 33.0 -64.0 -39.0 19.9 16.4 24.0 77 134 A Q S S- 0 0 146 1,-0.1 2,-0.2 35,-0.0 -1,-0.1 0.880 128.3 -21.3 -83.0 -47.9 22.6 16.9 21.2 78 135 A G - 0 0 10 34,-0.0 -3,-2.4 -5,-0.0 2,-0.3 -0.775 56.2-122.3-149.9-165.8 20.9 16.5 17.9 79 136 A K E -HI 74 110A 89 31,-1.9 31,-2.9 -2,-0.2 2,-0.3 -0.986 12.3-170.2-151.3 154.9 17.9 15.2 16.0 80 137 A W E -HI 73 109A 1 -7,-1.3 -7,-1.9 -2,-0.3 2,-0.4 -0.981 9.9-151.4-144.6 154.7 16.9 12.9 13.1 81 138 A E E +HI 72 108A 82 27,-3.6 26,-2.4 -2,-0.3 27,-1.9 -0.981 29.5 152.5-126.1 140.3 13.7 12.2 11.2 82 139 A G E -HI 71 106A 6 -11,-2.5 -11,-1.9 -2,-0.4 2,-0.5 -0.868 41.9 -94.7-152.9-171.9 13.0 8.9 9.5 83 140 A E E -HI 70 105A 83 22,-2.0 22,-2.9 -2,-0.3 -13,-0.2 -0.965 38.0-127.8-118.7 126.1 10.7 6.2 8.3 84 141 A L E +HI 69 104A 2 -15,-3.0 -17,-2.4 -2,-0.5 -16,-0.5 -0.490 44.7 129.9 -76.6 140.4 9.8 3.2 10.4 85 142 A G E -HI 66 103A 2 18,-1.4 18,-3.1 -19,-0.3 2,-0.3 -0.921 42.7-118.4-166.3-174.9 10.1 -0.4 9.2 86 143 A T E +HI 65 102A 16 -21,-2.2 -21,-2.3 -2,-0.3 2,-0.3 -0.929 31.3 156.9-135.8 160.7 11.5 -3.8 10.2 87 144 A D E - I 0 101A 0 14,-1.5 14,-2.0 -2,-0.3 2,-0.4 -0.964 48.8 -69.3-169.4 175.0 14.1 -6.0 8.7 88 145 A L E - I 0 100A 48 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.668 50.0-169.1 -83.2 130.3 16.5 -8.8 9.6 89 146 A V E +DI 24 99A 1 10,-3.1 10,-2.6 -2,-0.4 2,-0.3 -0.950 9.8 173.9-125.8 139.9 19.4 -7.7 11.9 90 147 A S E -DI 23 98A 27 -67,-2.0 -67,-2.4 -2,-0.4 8,-0.1 -0.921 26.6-140.1-137.9 161.0 22.6 -9.5 13.0 91 148 A I > - 0 0 8 6,-0.5 3,-1.0 4,-0.5 6,-0.2 -0.947 13.7-157.1-124.3 105.1 25.8 -8.6 14.9 92 149 A P T 3 S+ 0 0 48 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.863 94.4 38.9 -48.9 -45.2 28.8 -10.3 13.2 93 150 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.512 115.1 63.6-107.0 61.4 30.9 -10.2 16.4 94 151 A G S < S- 0 0 0 -3,-1.0 2,-0.1 -2,-0.6 -87,-0.1 -0.694 101.3 -23.2-153.4-155.0 28.0 -11.1 18.7 95 152 A P - 0 0 21 0, 0.0 2,-2.6 0, 0.0 -4,-0.5 -0.418 66.5-114.7 -66.6 139.6 25.6 -13.9 19.4 96 153 A N S S+ 0 0 128 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.429 78.8 110.3 -78.3 72.5 25.2 -16.1 16.3 97 154 A V - 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