==== 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 07-OCT-09 3K5C . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1135 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46487.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 783 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 3 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 . 139 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 10 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 6 13 14 4 6 14 2 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 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 46PA S > 0 0 111 0, 0.0 3,-1.0 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 20.6 56.0 -0.6 31.0 2 47PA F G >> + 0 0 67 1,-0.2 3,-2.5 2,-0.2 4,-0.7 0.710 360.0 81.7 -72.2 -19.3 52.2 -0.8 30.5 3 48PA V G >4 S+ 0 0 113 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.822 82.8 64.5 -58.5 -28.9 51.4 0.8 33.9 4 1 A E G <4 S+ 0 0 95 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.694 103.8 47.2 -65.2 -18.4 52.1 4.2 32.2 5 2 A M G X4 S+ 0 0 7 -3,-2.5 3,-1.4 -4,-0.2 162,-0.7 0.544 82.3 114.1-104.0 -9.2 49.0 3.6 30.0 6 3 A V T << S+ 0 0 38 -3,-0.8 160,-0.1 -4,-0.7 -3,-0.0 -0.414 88.4 8.6 -62.4 136.9 46.6 2.5 32.7 7 4 A D T 3 S+ 0 0 93 149,-0.1 -1,-0.3 1,-0.1 159,-0.3 0.777 84.5 135.7 61.8 31.9 43.8 5.0 33.1 8 5 A N < + 0 0 15 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.369 50.3 82.3 -90.2 6.2 44.8 6.9 30.0 9 6 A L E +AB 19 165A 0 156,-2.5 156,-1.5 10,-0.1 2,-0.3 -0.888 50.7 167.9-112.0 142.5 41.2 7.2 28.8 10 7 A R E +AB 18 164A 121 8,-2.0 8,-3.0 -2,-0.4 2,-0.3 -0.867 6.3 148.4-135.3 172.9 38.5 9.6 29.8 11 8 A G E -AB 17 163A 4 152,-1.3 152,-3.0 -2,-0.3 2,-0.4 -0.925 43.3 -97.0 175.9 168.1 35.1 10.6 28.6 12 9 A K > - 0 0 99 4,-0.6 3,-2.3 104,-0.3 4,-0.4 -0.819 60.6 -87.4 -94.2 146.8 31.5 11.9 29.2 13 10 A S T 3 S+ 0 0 39 -2,-0.4 -1,-0.1 1,-0.3 146,-0.0 -0.262 112.0 2.3 -55.4 130.9 28.9 9.2 29.3 14 11 A G T 3 S+ 0 0 35 1,-0.1 -1,-0.3 211,-0.1 211,-0.1 0.561 114.3 90.1 70.3 7.2 27.5 8.4 25.9 15 12 A Q S < S- 0 0 47 -3,-2.3 -2,-0.2 1,-0.2 98,-0.1 0.358 94.7 -99.9-117.8 2.9 29.9 10.8 24.3 16 13 A G - 0 0 18 -4,-0.4 -4,-0.6 -5,-0.1 2,-0.4 0.105 29.2 -86.3 100.3 151.2 32.9 8.5 23.7 17 14 A Y E -A 11 0A 11 205,-0.3 17,-3.2 17,-0.3 2,-0.3 -0.805 44.4-170.1 -92.5 135.2 36.2 7.6 25.2 18 15 A Y E -AC 10 33A 29 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.921 13.2-155.0-127.9 154.5 39.2 9.7 24.3 19 16 A V E -AC 9 32A 0 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.911 30.1-107.5-121.4 149.5 43.0 9.5 24.8 20 17 A E E + C 0 31A 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.604 43.7 169.0 -79.5 136.2 45.4 12.4 24.8 21 18 A M E - C 0 30A 0 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.934 24.8-141.0-136.8 161.2 47.7 12.8 21.8 22 19 A T E -DC 89 29A 19 67,-2.7 67,-2.6 -2,-0.3 2,-0.4 -0.987 15.9-170.1-121.7 142.1 50.1 15.4 20.4 23 20 A V E > +DC 88 28A 1 5,-2.3 5,-2.2 -2,-0.4 65,-0.2 -0.984 45.0 6.1-126.8 140.8 50.5 16.3 16.7 24 21 A G T 5S- 0 0 5 63,-2.7 4,-0.1 -2,-0.4 36,-0.1 0.038 88.5 -46.4 88.2 168.7 53.1 18.4 15.0 25 22 A S T 5S+ 0 0 32 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.979 130.1 31.7-126.9 118.4 56.2 20.3 16.0 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.555 120.7-100.8 -70.6 160.4 56.1 21.8 18.4 27 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.217 32.5-158.2 -57.3 125.2 53.5 19.4 19.9 28 25 A Q E < -C 23 0A 29 -5,-2.2 -5,-2.3 -4,-0.1 2,-0.4 -0.930 16.8-135.2-104.0 127.8 49.9 20.4 19.8 29 26 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.679 32.0 162.9 -90.6 129.4 47.8 18.6 22.4 30 27 A L E -C 21 0A 2 -9,-2.7 -9,-2.7 -2,-0.4 2,-0.5 -0.993 37.3-124.2-140.6 147.8 44.4 17.2 21.5 31 28 A N E -C 20 0A 14 -2,-0.3 88,-2.9 -11,-0.2 89,-0.9 -0.835 32.5-159.7 -90.5 129.3 41.9 14.7 22.9 32 29 A I E -Ce 19 120A 0 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.3 -0.937 16.4-122.8-122.4 122.0 41.2 12.0 20.4 33 30 A L E -Ce 18 121A 15 87,-2.8 89,-3.1 -2,-0.5 2,-0.7 -0.348 24.7-130.1 -60.2 134.4 38.2 9.6 20.4 34 31 A V E + e 0 122A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.810 34.7 175.2 -92.0 113.6 39.2 6.0 20.5 35 32 A D E > + e 0 123A 7 87,-2.3 89,-3.0 -2,-0.7 3,-0.9 -0.880 26.6 175.0-131.2 101.9 37.3 4.2 17.7 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.460 80.1 72.7 -79.8 1.2 37.8 0.6 16.7 37 34 A G T 3 S+ 0 0 14 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.256 101.3 32.5-100.9 12.3 34.9 1.1 14.2 38 35 A S < - 0 0 11 -3,-0.9 87,-3.1 84,-0.2 92,-0.1 -0.927 62.8-141.5-154.0 179.1 36.7 3.2 11.7 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.292 62.3 99.5-135.9 8.3 40.2 3.6 10.3 40 37 A N - 0 0 4 89,-0.1 83,-1.2 98,-0.1 2,-0.6 -0.858 56.6-145.8-102.2 136.2 40.9 7.3 9.7 41 38 A F E +F 122 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.893 36.4 163.0 -92.6 118.5 42.9 9.5 12.0 42 39 A A E -Fg 121 103A 0 79,-2.3 79,-3.3 -2,-0.6 2,-0.3 -0.997 18.4-171.1-142.2 143.6 41.3 12.9 11.8 43 40 A V E -Fg 120 104A 0 60,-2.4 62,-3.0 -2,-0.3 77,-0.3 -0.984 37.5 -95.6-134.7 145.0 41.4 16.1 13.9 44 41 A G E + g 0 105A 0 75,-3.3 11,-3.4 -2,-0.3 62,-0.1 -0.348 42.0 172.3 -48.5 131.4 39.5 19.4 13.9 45 42 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.184 58.9 46.3-134.5 11.5 41.7 21.8 12.0 46 43 A A S S- 0 0 27 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.974 98.4 -76.2-149.8 158.0 39.4 24.8 11.8 47 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.183 49.8 173.1 -57.1 146.5 37.2 26.7 14.3 48 45 A H > - 0 0 56 3,-0.4 3,-1.4 1,-0.1 59,-0.0 -0.977 42.7-118.6-153.7 145.9 34.0 25.1 15.3 49 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.799 116.7 44.2 -55.6 -29.6 31.4 26.0 18.0 50 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.454 97.2 88.2 -99.0 -2.4 32.0 22.7 19.8 51 48 A L < - 0 0 19 -3,-1.4 -3,-0.4 1,-0.1 3,-0.1 -0.847 47.4-174.9 -98.8 131.5 35.8 22.7 19.6 52 49 A H S S+ 0 0 151 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.690 80.2 4.1 -89.5 -24.3 37.8 24.4 22.3 53 50 A R - 0 0 87 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.955 68.5-173.1-150.7 166.8 41.0 23.8 20.4 54 51 A Y - 0 0 69 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.979 36.3 -76.4-159.3 170.1 42.1 22.4 17.0 55 52 A Y - 0 0 2 -11,-3.4 2,-0.7 -2,-0.3 -31,-0.1 -0.552 35.2-162.1 -75.5 126.8 45.0 21.4 14.9 56 53 A Q > - 0 0 61 -2,-0.3 3,-1.2 1,-0.1 4,-0.3 -0.871 6.7-174.5-115.1 98.7 46.9 24.3 13.3 57 54 A R G > S+ 0 0 50 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.809 81.3 61.4 -64.2 -33.1 49.0 23.0 10.4 58 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.771 100.9 55.9 -66.1 -24.8 50.7 26.3 9.8 59 56 A L G < S+ 0 0 98 -3,-1.2 2,-0.5 2,-0.0 -1,-0.3 0.500 93.4 82.7 -86.0 -4.8 52.2 26.2 13.3 60 57 A S X - 0 0 10 -3,-1.4 3,-0.7 -4,-0.3 -36,-0.1 -0.898 57.6-164.8-108.1 124.9 53.8 22.8 12.7 61 58 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.5 -4,-0.0 0.640 91.3 54.2 -78.9 -15.2 57.2 22.6 11.0 62 59 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.459 80.9 118.8 -98.8 -3.2 56.9 18.9 10.4 63 60 A Y < - 0 0 51 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.375 43.0-168.1 -64.5 137.5 53.5 19.1 8.7 64 61 A R E -H 85 0A 146 21,-2.5 21,-2.3 -2,-0.1 2,-0.4 -0.997 15.9-136.4-129.0 131.2 53.3 17.9 5.1 65 62 A D E -H 84 0A 78 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.690 7.1-163.6 -83.5 131.6 50.3 18.5 2.7 66 63 A L E - 0 0 74 17,-2.3 18,-0.2 -2,-0.4 -1,-0.1 0.456 32.0-133.6 -92.0 -2.1 49.3 15.5 0.7 67 64 A R E + 0 0 210 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.922 66.7 112.1 52.3 50.0 47.4 17.8 -1.6 68 65 A K E - 0 0 72 15,-0.5 15,-3.0 489,-0.1 -2,-0.2 -0.988 59.6-130.5-151.8 145.0 44.3 15.5 -1.5 69 66 A G E -H 82 0A 6 -2,-0.3 2,-0.3 487,-0.3 13,-0.2 -0.405 23.6-179.1 -91.1 170.4 40.8 15.8 -0.1 70 67 A V E -H 81 0A 1 11,-1.6 11,-2.9 -2,-0.1 2,-0.3 -0.962 10.1-175.1-164.2 146.4 38.9 13.3 2.0 71 68 A Y E -H 80 0A 20 -2,-0.3 9,-0.2 9,-0.3 7,-0.0 -0.980 8.0-158.8-141.2 159.0 35.6 12.8 3.7 72 69 A V E -H 79 0A 9 7,-2.3 7,-1.3 -2,-0.3 2,-0.6 -0.956 3.2-159.2-140.0 117.8 34.2 10.1 6.0 73 70 A P E -H 78 0A 22 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.882 14.7-175.3 -93.7 119.2 30.5 9.4 6.5 74 71 A Y - 0 0 57 3,-3.2 -36,-0.0 -2,-0.6 37,-0.0 -0.098 53.5 -67.5 -91.0-160.7 29.8 7.6 9.8 75 72 A T S S- 0 0 96 1,-0.1 3,-0.1 -2,-0.1 0, 0.0 0.943 122.8 -14.7 -59.3 -48.4 26.4 6.3 10.8 76 73 A Q S S+ 0 0 162 34,-0.1 2,-0.1 35,-0.0 -1,-0.1 0.662 126.4 64.0-122.4 -38.9 25.0 9.8 11.2 77 74 A G + 0 0 8 34,-0.1 -3,-3.2 33,-0.1 2,-0.3 -0.459 54.3 176.7 -93.3 162.4 27.9 12.3 11.3 78 75 A K E -HI 73 109A 18 31,-1.8 31,-3.0 -5,-0.2 2,-0.3 -0.988 9.6-171.6-155.4 160.8 30.5 13.2 8.7 79 76 A W E -HI 72 108A 0 -7,-1.3 -7,-2.3 -2,-0.3 2,-0.3 -0.964 7.4-156.4-144.3 160.8 33.4 15.5 8.1 80 77 A E E +HI 71 107A 12 27,-2.7 26,-1.9 -2,-0.3 27,-1.9 -0.957 26.8 138.1-133.2 158.1 35.6 16.4 5.2 81 78 A G E -HI 70 105A 2 -11,-2.9 -11,-1.6 -2,-0.3 2,-0.4 -0.913 47.5 -66.4-169.9-162.0 39.1 17.8 5.1 82 79 A E E -HI 69 104A 60 22,-1.9 22,-2.6 -2,-0.3 -13,-0.2 -0.926 41.2-127.2-115.6 132.1 42.5 17.8 3.7 83 80 A L E + I 0 103A 2 -15,-3.0 -17,-2.3 -2,-0.4 -16,-0.5 -0.516 42.9 139.1 -77.3 141.6 45.0 14.9 3.9 84 81 A G E -HI 65 102A 2 18,-1.6 18,-3.1 -19,-0.3 2,-0.3 -0.936 40.2-117.1-159.0-179.5 48.5 15.4 5.2 85 82 A T E +HI 64 101A 16 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.926 32.2 157.4-125.2 156.9 51.1 13.8 7.4 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.5 -2,-0.3 2,-0.3 -0.969 46.5 -79.1-163.2 169.7 52.7 15.0 10.7 87 84 A L E - I 0 99A 51 -2,-0.3 -63,-2.7 12,-0.2 2,-0.4 -0.600 47.3-168.3 -78.7 137.2 54.5 13.6 13.7 88 85 A V E +DI 23 98A 2 10,-2.7 10,-2.2 -2,-0.3 2,-0.3 -0.978 9.3 179.5-131.7 139.8 52.2 12.1 16.4 89 86 A S E -D 22 0A 28 -67,-2.6 -67,-2.7 -2,-0.4 8,-0.1 -0.947 23.0-143.6-134.6 158.4 52.8 11.1 20.0 90 87 A I > - 0 0 11 4,-0.5 3,-1.7 6,-0.5 -69,-0.2 -0.919 11.9-160.6-121.8 102.4 50.7 9.6 22.8 91 88 A P T 3 S+ 0 0 53 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.897 94.6 36.7 -51.6 -50.7 51.8 11.1 26.1 92 89 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.342 115.9 69.4 -96.7 51.2 50.3 8.3 28.2 93 90 A G S < S- 0 0 1 -3,-1.7 75,-0.1 -2,-0.5 -89,-0.0 -0.611 102.6 -34.6-140.6-159.4 51.2 5.7 25.6 94 91 A P - 0 0 23 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.327 65.2-107.6 -66.3 153.0 54.4 4.2 24.4 95 92 A N S S+ 0 0 135 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.457 80.9 106.9 -83.0 70.5 57.4 6.5 24.3 96 93 A V - 0 0 45 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.924 56.5-142.5-140.7 164.0 57.6 6.9 20.5 97 94 A T - 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