==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-NOV-11 3UQX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.T.CHEN,W.Y.CHEN,Y.C.XU . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16194.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 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 . 46 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 4 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 . 2 5 1 3 2 5 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 -4 A R 0 0 141 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 10.2 10.4 20.1 34.4 2 -3 A G > - 0 0 40 1,-0.1 3,-1.5 2,-0.0 4,-0.1 -0.468 360.0-110.7 -69.8 163.6 12.8 22.8 32.9 3 -2 A S T 3 S+ 0 0 115 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.811 118.4 51.4 -68.8 -25.5 10.9 26.1 32.1 4 -1 A F T >> S+ 0 0 52 1,-0.2 3,-2.5 169,-0.2 4,-0.6 0.172 73.8 123.3 -93.1 15.5 11.3 25.5 28.3 5 0 A V G X4 + 0 0 73 -3,-1.5 3,-1.2 1,-0.3 -1,-0.2 0.816 63.4 61.4 -44.7 -38.5 10.0 21.9 28.5 6 1 A E G 34 S+ 0 0 166 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.676 102.7 51.9 -77.9 -4.4 7.3 22.4 25.9 7 2 A M G X4 S+ 0 0 22 -3,-2.5 3,-1.2 160,-0.0 161,-0.7 0.557 84.9 107.2 -97.1 -9.8 9.9 23.2 23.2 8 3 A V T << S+ 0 0 35 -3,-1.2 159,-0.1 -4,-0.6 -3,-0.0 -0.393 88.1 12.7 -66.0 140.2 12.0 20.0 23.9 9 4 A D T 3 S+ 0 0 99 1,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.811 84.0 133.6 67.7 28.1 11.6 17.5 21.1 10 5 A N < + 0 0 15 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.381 51.8 79.2 -89.3 -3.2 9.9 19.9 18.7 11 6 A L E +AB 21 166A 0 155,-2.4 155,-0.9 10,-0.1 2,-0.3 -0.848 54.3 179.6-104.2 147.1 12.1 18.9 15.7 12 7 A R E -AB 20 165A 128 8,-1.9 8,-2.9 -2,-0.3 2,-0.3 -0.915 9.5-164.0-129.1 169.3 11.7 15.8 13.5 13 8 A G - 0 0 14 151,-1.6 2,-0.7 -2,-0.3 6,-0.1 -0.973 17.6-136.6-146.9 142.3 13.7 14.6 10.4 14 9 A K S > S- 0 0 29 104,-0.6 3,-0.9 4,-0.5 106,-0.1 -0.937 85.4 -28.7-109.1 111.0 12.4 11.8 7.9 15 10 A S T 3 S- 0 0 91 -2,-0.7 289,-0.2 1,-0.3 -1,-0.2 0.853 118.2 -61.0 48.5 46.8 15.3 9.5 7.1 16 11 A G T 3 S+ 0 0 21 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.813 98.5 129.7 64.4 33.4 17.9 12.2 7.8 17 12 A Q S < S- 0 0 60 -3,-0.9 103,-0.1 1,-0.4 -1,-0.1 0.047 79.4 -39.9-112.1 28.8 16.8 14.7 5.0 18 13 A G - 0 0 19 101,-0.0 2,-0.5 2,-0.0 -4,-0.5 -0.092 58.9-103.7 130.6 143.3 16.5 17.9 7.1 19 14 A Y - 0 0 9 204,-0.3 17,-2.8 17,-0.3 2,-0.3 -0.797 43.8-176.6 -93.3 133.4 15.3 18.9 10.6 20 15 A Y E -AC 12 35A 18 -8,-2.9 -8,-1.9 -2,-0.5 2,-0.3 -0.896 19.0-154.6-137.5 157.6 12.0 20.7 10.6 21 16 A V E -AC 11 34A 2 13,-2.3 13,-3.0 -2,-0.3 2,-0.3 -0.921 32.2-106.0-121.9 151.6 9.6 22.3 13.1 22 17 A E E - C 0 33A 78 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.590 38.1-174.6 -78.6 137.3 5.8 22.8 12.8 23 18 A M E - C 0 32A 1 9,-2.6 9,-2.6 -2,-0.3 2,-0.5 -0.997 15.4-145.7-132.5 138.2 4.7 26.4 12.0 24 19 A T E -DC 91 31A 27 67,-3.3 67,-2.5 -2,-0.4 2,-0.4 -0.913 21.1-176.7-110.0 122.9 1.2 27.6 11.8 25 20 A V E > -DC 90 30A 1 5,-3.5 5,-1.8 -2,-0.5 65,-0.2 -0.935 38.1 -0.8-120.9 146.6 0.4 30.4 9.2 26 21 A G T 5S- 0 0 11 63,-2.3 4,-0.2 -2,-0.4 36,-0.1 0.050 85.1 -48.9 80.5-176.6 -2.7 32.4 8.4 27 22 A S T 5S+ 0 0 46 2,-0.2 36,-2.8 0, 0.0 37,-0.3 -0.987 123.9 30.9-145.7 122.4 -6.2 32.4 9.7 28 23 A P T 5S- 0 0 90 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.636 121.8 -91.9 -66.8 171.7 -7.9 30.0 10.0 29 24 A P T 5 - 0 0 100 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.260 38.9-174.1 -70.7 140.8 -4.7 28.0 10.8 30 25 A Q E < -C 25 0A 26 -5,-1.8 -5,-3.5 -4,-0.2 2,-0.4 -0.956 13.4-159.3-126.9 117.7 -2.6 26.1 8.2 31 26 A T E +C 24 0A 51 -2,-0.5 2,-0.3 -7,-0.3 -7,-0.2 -0.737 15.6 173.2-100.2 132.0 0.2 24.1 9.9 32 27 A L E -C 23 0A 5 -9,-2.6 -9,-2.6 -2,-0.4 2,-0.5 -0.944 36.4-109.5-132.6 156.9 3.2 23.1 7.7 33 28 A N E -C 22 0A 10 -2,-0.3 88,-3.4 -11,-0.2 89,-0.7 -0.821 37.4-163.1 -92.9 126.0 6.5 21.4 8.4 34 29 A I E -Ce 21 122A 1 -13,-3.0 -13,-2.3 -2,-0.5 89,-0.2 -0.931 17.1-127.4-121.2 125.4 9.3 23.9 8.0 35 30 A L E -Ce 20 123A 13 87,-2.8 89,-3.4 -2,-0.5 2,-0.6 -0.423 24.1-129.3 -70.8 139.3 13.0 23.1 7.7 36 31 A V E + e 0 124A 2 -17,-2.8 2,-0.4 87,-0.2 -17,-0.3 -0.753 33.1 177.1 -91.7 118.1 15.2 25.0 10.2 37 32 A D E > + e 0 125A 8 87,-2.5 89,-2.6 -2,-0.6 3,-1.2 -0.867 23.5 177.4-127.9 102.3 18.1 26.7 8.3 38 33 A T T 3 S+ 0 0 0 -2,-0.4 155,-0.4 1,-0.2 183,-0.2 0.554 79.4 71.6 -79.7 7.7 20.6 28.9 10.0 39 34 A G T 3 S+ 0 0 8 153,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.353 100.8 36.8-100.5 3.5 22.4 29.3 6.7 40 35 A S < - 0 0 11 -3,-1.2 87,-2.8 84,-0.2 92,-0.1 -0.873 63.4-141.2-149.8 177.5 19.8 31.6 5.0 41 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.2 100,-0.2 0.311 63.4 96.3-135.4 14.2 17.4 34.4 5.9 42 37 A N - 0 0 5 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.866 57.0-146.4-108.2 141.0 14.1 33.9 4.0 43 38 A F E +F 124 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.921 35.0 165.9 -97.2 120.7 11.0 32.3 5.4 44 39 A A E -Fg 123 105A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.995 18.9-165.7-145.3 145.4 9.3 30.6 2.5 45 40 A V E -Fg 122 106A 0 60,-3.0 62,-3.0 -2,-0.3 77,-0.3 -0.995 34.3-101.8-135.2 139.6 6.6 27.9 2.1 46 41 A G E + g 0 107A 0 75,-3.4 11,-3.0 -2,-0.4 62,-0.2 -0.347 40.8 175.3 -51.1 133.4 5.4 25.6 -0.7 47 42 A A + 0 0 11 60,-2.7 12,-0.2 9,-0.3 -1,-0.1 0.102 56.9 42.3-136.5 19.5 2.3 27.4 -1.9 48 43 A A S S- 0 0 29 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.958 99.3 -70.7-159.5 154.1 1.3 25.2 -5.0 49 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.198 50.6 170.6 -50.5 140.3 1.2 21.5 -5.7 50 45 A H > - 0 0 52 3,-0.4 3,-2.3 -4,-0.1 59,-0.0 -0.954 42.3-119.5-146.7 142.9 4.5 19.8 -6.1 51 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.755 114.3 47.7 -53.9 -27.8 5.1 16.0 -6.4 52 47 A F T 3 S+ 0 0 84 64,-0.1 2,-0.5 65,-0.0 67,-0.3 0.403 96.2 88.7 -92.9 -4.6 7.2 16.0 -3.2 53 48 A L < - 0 0 22 -3,-2.3 -3,-0.4 1,-0.1 3,-0.1 -0.920 46.7-175.5 -99.8 136.5 4.8 18.0 -1.1 54 49 A H S S+ 0 0 156 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.730 80.7 12.3 -88.9 -31.0 1.9 16.5 1.0 55 50 A R - 0 0 74 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.960 67.8-173.6-142.2 155.8 0.5 19.9 2.0 56 51 A Y - 0 0 77 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.975 36.2 -87.4-151.8 163.9 1.1 23.5 0.9 57 52 A Y - 0 0 1 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.0 -0.584 32.1-159.1 -74.5 127.0 0.1 27.0 1.9 58 53 A Q > - 0 0 68 -2,-0.4 3,-1.5 1,-0.1 4,-0.3 -0.852 6.9-173.8-108.0 94.4 -3.3 28.2 0.4 59 54 A R G > S+ 0 0 52 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.784 78.4 64.5 -58.2 -35.6 -3.3 32.0 0.5 60 55 A Q G 3 S+ 0 0 149 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.766 101.1 53.2 -67.7 -17.6 -6.8 32.4 -0.7 61 56 A L G < S+ 0 0 94 -3,-1.5 2,-0.8 1,-0.0 -1,-0.3 0.486 91.3 84.4 -90.3 0.9 -8.1 30.6 2.5 62 57 A S X - 0 0 7 -3,-1.6 3,-1.3 -4,-0.3 -36,-0.1 -0.852 59.1-165.7-109.3 116.4 -6.2 32.9 4.9 63 58 A S T 3 S+ 0 0 100 -36,-2.8 -1,-0.1 -2,-0.8 -4,-0.0 0.749 87.8 54.5 -68.3 -13.6 -8.1 36.1 5.6 64 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.374 77.4 120.4-103.1 2.3 -5.1 37.8 7.2 65 60 A Y < - 0 0 43 -3,-1.3 2,-0.5 -6,-0.3 23,-0.2 -0.461 45.4-163.7 -71.3 134.9 -2.8 37.2 4.2 66 61 A R E -H 87 0A 152 21,-2.6 21,-2.6 -2,-0.2 2,-0.4 -0.987 13.6-135.3-122.2 127.6 -1.5 40.5 2.8 67 62 A D E -H 86 0A 100 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.637 10.3-165.5 -85.4 127.3 0.1 40.7 -0.7 68 63 A L E - 0 0 81 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.510 33.4-131.8 -92.2 -2.7 3.3 42.7 -1.0 69 64 A R E + 0 0 153 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.920 68.3 110.1 65.1 40.0 3.0 42.7 -4.8 70 65 A K E - 0 0 80 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.965 60.2-135.2-148.1 138.9 6.6 41.6 -5.4 71 66 A G E -H 84 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.501 18.3-160.6 -86.7 166.6 8.2 38.5 -6.6 72 67 A V E -H 83 0A 10 11,-2.3 11,-2.7 34,-0.2 2,-0.4 -0.995 8.9-170.8-148.6 144.4 11.2 36.8 -5.0 73 68 A Y E -H 82 0A 127 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -1.000 6.0-172.1-131.4 135.2 13.8 34.2 -6.3 74 69 A V E -H 81 0A 8 7,-2.5 7,-1.9 -2,-0.4 2,-0.4 -0.957 2.8-168.4-136.0 119.9 16.4 32.5 -4.0 75 70 A P E -H 80 0A 52 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.821 9.9-173.3 -99.6 140.2 19.2 30.4 -5.2 76 71 A Y - 0 0 55 3,-2.8 3,-0.2 -2,-0.4 -36,-0.0 -0.614 46.4 -92.1-119.8 179.0 21.2 28.2 -2.7 77 72 A T S S+ 0 0 104 1,-0.2 2,-0.5 -2,-0.2 3,-0.1 0.898 125.0 31.5 -58.8 -36.2 24.3 26.1 -3.0 78 73 A Q S S- 0 0 132 1,-0.0 -1,-0.2 35,-0.0 34,-0.0 -0.990 127.1 -21.2-121.1 117.5 21.8 23.2 -3.7 79 74 A G - 0 0 20 -2,-0.5 -3,-2.8 -3,-0.2 2,-0.3 0.078 58.7-137.4 82.8 172.7 18.5 24.1 -5.5 80 75 A A E -HI 75 111A 9 31,-1.7 31,-2.8 -5,-0.3 2,-0.3 -0.971 10.6-160.5-163.5 160.6 16.6 27.4 -6.0 81 76 A W E -HI 74 110A 2 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.3 -0.983 5.2-151.9-146.9 161.4 12.9 28.5 -5.8 82 77 A A E +HI 73 109A 33 27,-2.8 26,-2.0 -2,-0.3 27,-1.6 -0.957 30.8 128.9-132.8 149.5 10.8 31.4 -7.0 83 78 A G E -HI 72 107A 8 -11,-2.7 -11,-2.3 -2,-0.3 2,-0.4 -0.870 48.3 -71.8-172.9-159.2 7.6 32.8 -5.5 84 79 A E E -HI 71 106A 84 22,-1.7 22,-3.3 -13,-0.3 2,-0.3 -0.982 35.8-129.0-127.1 141.1 5.6 35.8 -4.3 85 80 A L E + I 0 105A 3 -15,-3.3 -17,-2.1 -2,-0.4 -16,-0.5 -0.602 41.6 132.8 -90.4 149.9 6.1 37.9 -1.2 86 81 A G E -HI 67 104A 0 18,-1.8 18,-2.9 -2,-0.3 2,-0.3 -0.922 43.9-111.8-166.5-169.8 3.3 38.8 1.3 87 82 A T E +HI 66 103A 19 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.959 33.1 162.5-134.6 157.7 2.8 38.8 5.1 88 83 A D E - I 0 102A 0 14,-1.6 14,-2.5 -2,-0.3 2,-0.3 -0.964 45.6 -78.7-161.8 165.5 0.6 36.7 7.3 89 84 A L E - I 0 101A 57 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.597 48.5-173.1 -74.0 140.2 0.3 35.7 11.0 90 85 A V E +DI 25 100A 1 10,-2.8 10,-2.9 -2,-0.3 2,-0.3 -0.999 11.7 170.0-138.1 133.0 2.7 33.0 12.0 91 86 A S E -D 24 0A 31 -67,-2.5 -67,-3.3 -2,-0.4 8,-0.1 -0.922 28.5-139.3-135.6 164.2 3.1 31.0 15.3 92 87 A I > - 0 0 5 4,-0.6 3,-2.4 6,-0.5 6,-0.2 -0.960 15.2-157.9-123.3 102.2 5.2 28.0 16.3 93 88 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.883 95.8 36.6 -62.9 -29.3 2.8 25.8 18.4 94 89 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.051 118.2 64.5-107.6 37.1 5.7 24.0 20.1 95 90 A G S < S- 0 0 11 -3,-2.4 74,-0.0 1,-0.4 -89,-0.0 -0.186 104.5 -21.8-125.0-147.4 7.8 27.2 20.1 96 91 A P - 0 0 11 0, 0.0 2,-1.7 0, 0.0 -4,-0.6 -0.211 63.3-113.9 -69.5 152.7 7.2 30.5 21.9 97 92 A N S S+ 0 0 168 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.500 83.8 91.4 -86.0 66.8 3.7 31.4 23.1 98 93 A V - 0 0 26 -2,-1.7 -6,-0.5 -6,-0.2 2,-0.4 -0.925 61.1-142.2-148.4 164.8 3.4 34.4 20.7 99 94 A T - 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