==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-APR-10 3MSJ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.MADDEN,J.KRAMER,M.A.SMITH,J.BARKER,R.GODEMANN . 1121 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45499.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 773 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 346 30.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 1.2 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 . 10 0.9 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 . 125 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 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 . 1 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 . 4 12 10 8 6 15 2 1 0 0 1 2 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 -3 A G 0 0 74 0, 0.0 174,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-152.4 -34.5 -81.9 -12.1 2 -2 A S - 0 0 77 172,-0.2 3,-0.1 173,-0.1 172,-0.1 -0.832 360.0-170.1-104.5 155.9 -30.9 -82.1 -13.3 3 -1 A F >> + 0 0 44 -2,-0.3 3,-2.1 1,-0.1 4,-1.5 -0.457 17.7 165.2-140.3 59.1 -28.0 -80.7 -11.1 4 0 A V T 34 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.2 170,-0.0 0.707 72.0 56.9 -62.5 -24.6 -25.1 -80.9 -13.6 5 1 A E T 34 S+ 0 0 99 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.718 113.0 42.9 -76.7 -22.3 -22.8 -78.7 -11.6 6 2 A M T X4 S+ 0 0 2 -3,-2.1 3,-1.3 161,-0.1 162,-0.6 0.687 87.8 103.1 -97.4 -23.4 -23.1 -81.1 -8.7 7 3 A V T 3< S+ 0 0 49 -4,-1.5 160,-0.1 1,-0.2 -5,-0.0 -0.434 93.1 12.2 -60.5 130.1 -22.9 -84.4 -10.6 8 4 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.2 -2,-0.1 159,-0.2 0.767 84.1 130.9 76.2 28.5 -19.4 -85.9 -10.2 9 5 A N < + 0 0 10 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.338 51.2 83.1 -93.2 4.3 -18.4 -83.6 -7.3 10 6 A L E +AB 20 166A 0 156,-2.5 156,-1.6 10,-0.1 2,-0.3 -0.877 49.7 166.8-109.7 143.2 -17.1 -86.4 -5.2 11 7 A R E +AB 19 165A 101 8,-2.2 8,-3.6 -2,-0.4 2,-0.3 -0.926 7.3 146.4-137.8 167.8 -13.8 -88.2 -5.2 12 8 A G E -AB 18 164A 3 152,-2.0 152,-2.9 -2,-0.3 2,-0.4 -0.985 43.3 -96.2-177.5 178.1 -11.9 -90.5 -3.0 13 9 A K > - 0 0 105 4,-0.8 3,-3.0 -2,-0.3 4,-0.3 -0.940 58.6 -88.4-111.0 141.0 -9.5 -93.4 -2.4 14 10 A S T 3 S+ 0 0 37 -2,-0.4 212,-0.0 1,-0.3 150,-0.0 -0.203 113.6 4.4 -50.3 124.3 -10.9 -96.9 -1.9 15 11 A G T 3 S+ 0 0 32 211,-0.1 -1,-0.3 1,-0.1 211,-0.2 0.481 115.3 86.3 78.1 3.7 -11.7 -97.5 1.7 16 12 A Q S < S- 0 0 53 -3,-3.0 -2,-0.2 1,-0.2 98,-0.1 0.184 94.7-109.6-121.0 13.8 -10.6 -93.9 2.6 17 13 A G - 0 0 13 -4,-0.3 -4,-0.8 -5,-0.1 2,-0.4 0.193 28.1 -78.1 85.4 161.1 -14.0 -92.2 2.0 18 14 A Y E -A 12 0A 6 205,-0.4 17,-3.3 17,-0.4 2,-0.3 -0.833 43.9-166.3-100.3 136.6 -15.5 -89.8 -0.5 19 15 A Y E -AC 11 34A 36 -8,-3.6 -8,-2.2 -2,-0.4 2,-0.3 -0.874 8.8-154.3-123.8 156.4 -14.8 -86.1 -0.3 20 16 A V E -AC 10 33A 1 13,-2.7 13,-3.1 -2,-0.3 2,-0.3 -0.900 29.0-105.2-122.5 151.5 -16.2 -82.9 -1.8 21 17 A E E + C 0 32A 28 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.594 43.9 169.9 -76.7 133.5 -14.6 -79.6 -2.5 22 18 A M E - C 0 31A 1 9,-2.5 9,-3.1 -2,-0.3 2,-0.4 -0.983 23.3-143.9-139.9 150.1 -15.5 -76.8 -0.2 23 19 A T E -DC 90 30A 15 67,-2.2 67,-2.3 -2,-0.3 2,-0.3 -0.954 15.6-172.2-113.7 141.4 -14.2 -73.3 0.4 24 20 A V E > +DC 89 29A 0 5,-2.2 5,-3.5 -2,-0.4 65,-0.2 -0.952 43.9 15.2-125.2 148.9 -13.9 -71.6 3.8 25 21 A G T 5S- 0 0 5 63,-1.9 36,-0.1 -2,-0.3 4,-0.1 0.053 88.2 -53.9 87.9 167.5 -13.1 -68.1 4.7 26 22 A S T 5S+ 0 0 29 1,-0.1 36,-2.8 2,-0.1 37,-0.3 -0.979 132.3 32.4-126.1 113.6 -12.8 -64.7 3.0 27 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.612 121.7-104.1 -66.8 160.8 -10.9 -65.0 0.6 28 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.328 29.4-156.5 -64.5 128.0 -12.0 -68.6 0.0 29 25 A Q E < -C 24 0A 28 -5,-3.5 -5,-2.2 -2,-0.1 2,-0.3 -0.936 17.5-135.8-103.4 120.0 -9.6 -71.3 1.1 30 26 A T E +C 23 0A 66 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.548 30.9 168.1 -78.7 134.5 -10.3 -74.6 -0.9 31 27 A L E -C 22 0A 3 -9,-3.1 -9,-2.5 -2,-0.3 2,-0.6 -0.983 35.9-122.0-141.6 154.2 -10.3 -77.8 1.1 32 28 A N E -C 21 0A 16 -2,-0.3 88,-3.4 -11,-0.2 89,-1.1 -0.888 34.7-163.5 -97.1 124.8 -11.3 -81.4 0.4 33 29 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.7 -2,-0.6 89,-0.3 -0.942 19.2-120.7-123.8 124.2 -13.9 -82.5 2.9 34 30 A L E -Ce 19 122A 15 87,-3.1 89,-3.4 -2,-0.5 2,-0.8 -0.351 24.0-132.9 -58.6 129.2 -15.1 -86.0 3.7 35 31 A V E + e 0 123A 1 -17,-3.3 2,-0.5 87,-0.2 -17,-0.4 -0.806 34.9 176.4 -86.9 111.9 -18.8 -86.5 3.1 36 32 A D E > + e 0 124A 15 87,-2.5 89,-2.6 -2,-0.8 3,-0.9 -0.882 27.4 174.8-130.8 99.3 -19.9 -88.2 6.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.391 82.0 69.1 -76.2 2.5 -23.6 -89.0 7.0 38 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.245 102.0 42.5-102.4 8.0 -22.5 -90.8 10.2 39 35 A S < - 0 0 28 -3,-0.9 87,-2.9 84,-0.2 92,-0.1 -0.924 62.1-146.7-148.4 170.7 -21.4 -87.6 12.0 40 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.377 62.0 95.3-132.0 8.9 -22.7 -84.0 12.5 41 37 A N - 0 0 10 89,-0.1 83,-1.5 98,-0.1 2,-0.8 -0.833 59.5-143.3-104.0 141.1 -19.6 -81.7 12.8 42 38 A F E +F 123 0A 6 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.910 39.0 168.2 -94.1 109.3 -18.0 -79.7 10.1 43 39 A A E -Fg 122 104A 0 79,-2.3 79,-3.3 -2,-0.8 2,-0.4 -0.992 13.4-175.0-133.1 134.0 -14.4 -80.0 11.1 44 40 A V E -Fg 121 105A 0 60,-3.2 62,-4.0 -2,-0.4 77,-0.3 -0.967 36.1-101.0-131.3 142.0 -11.3 -79.1 9.2 45 41 A G E + g 0 106A 0 75,-3.5 11,-3.6 -2,-0.4 62,-0.2 -0.411 40.7 172.4 -49.0 127.1 -7.5 -79.4 9.6 46 42 A A + 0 0 9 60,-2.7 12,-0.2 9,-0.3 -1,-0.1 0.143 58.6 38.0-131.5 19.9 -6.4 -76.0 10.8 47 43 A A S S- 0 0 26 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.962 99.0 -66.4-165.4 159.1 -2.8 -76.7 11.6 48 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.138 49.7 170.3 -59.0 145.7 0.1 -78.7 10.2 49 45 A H > - 0 0 46 3,-0.5 3,-1.6 1,-0.1 59,-0.0 -0.962 43.9-117.6-150.4 142.8 -0.1 -82.5 10.3 50 46 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.871 118.3 38.9 -46.8 -41.4 2.1 -85.1 8.6 51 47 A F T 3 S+ 0 0 81 62,-0.1 2,-0.5 64,-0.1 67,-0.2 0.395 99.6 89.7 -95.3 1.5 -0.8 -86.3 6.5 52 48 A L < + 0 0 15 -3,-1.6 -3,-0.5 1,-0.1 3,-0.1 -0.868 45.8 178.9 -97.6 133.7 -2.3 -82.9 5.9 53 49 A H S S+ 0 0 159 -2,-0.5 2,-0.3 1,-0.4 -1,-0.1 0.574 74.6 15.8-109.0 -16.4 -1.1 -81.1 2.8 54 50 A R S S- 0 0 99 -7,-0.1 -1,-0.4 2,-0.0 2,-0.3 -0.968 71.9-177.9-146.9 152.1 -3.3 -78.0 3.1 55 51 A Y - 0 0 70 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.3 -0.942 37.0 -79.7-145.3 168.5 -5.3 -76.7 6.1 56 52 A Y - 0 0 2 -11,-3.6 2,-0.8 -2,-0.3 3,-0.1 -0.563 34.8-161.2 -72.5 122.1 -7.6 -74.0 7.2 57 53 A Q > - 0 0 70 -2,-0.4 3,-1.9 1,-0.2 4,-0.3 -0.811 8.1-176.6-108.5 89.2 -5.7 -70.8 8.1 58 54 A R G > S+ 0 0 39 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.812 78.5 62.2 -59.5 -33.5 -8.1 -68.8 10.2 59 55 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.677 99.6 57.1 -67.0 -17.7 -5.8 -65.7 10.5 60 56 A L G < S+ 0 0 94 -3,-1.9 2,-0.5 -33,-0.0 -1,-0.3 0.487 91.3 87.1 -89.8 -4.5 -6.1 -65.3 6.7 61 57 A S X - 0 0 11 -3,-1.5 3,-0.5 -4,-0.3 -36,-0.1 -0.867 55.0-167.3-104.4 126.2 -9.9 -65.1 6.8 62 58 A S T 3 S+ 0 0 101 -36,-2.8 -1,-0.1 -2,-0.5 -4,-0.0 0.709 91.7 51.3 -78.7 -23.7 -11.6 -61.7 7.3 63 59 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.3 25,-0.1 -1,-0.2 0.339 82.4 120.6 -97.9 3.6 -15.0 -63.3 7.9 64 60 A Y < - 0 0 51 -3,-0.5 2,-0.4 -6,-0.2 23,-0.2 -0.525 42.6-168.6 -70.6 132.0 -13.7 -65.8 10.6 65 61 A R E -H 86 0A 58 21,-2.8 21,-2.6 -2,-0.3 2,-0.5 -0.996 16.6-136.4-123.0 127.5 -15.2 -65.5 14.0 66 62 A D E -H 85 0A 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.690 8.3-163.1 -81.6 124.9 -13.7 -67.3 16.9 67 63 A L E - 0 0 5 17,-1.9 18,-0.2 -2,-0.5 -1,-0.1 0.488 30.1-136.5 -85.3 -4.0 -16.3 -69.0 19.2 68 64 A R E + 0 0 76 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.879 65.2 112.4 52.9 44.6 -13.6 -69.2 21.9 69 65 A K E - 0 0 106 15,-0.5 15,-3.2 2,-0.0 2,-0.2 -0.981 58.8-136.0-148.7 133.9 -14.6 -72.8 22.7 70 66 A G E -H 83 0A 50 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.532 11.6-157.2 -84.0 155.2 -12.7 -76.1 22.3 71 67 A V E -H 82 0A 4 11,-2.1 11,-2.6 -2,-0.2 2,-0.5 -0.999 3.4-165.4-132.9 135.1 -14.2 -79.3 21.0 72 68 A Y E -H 81 0A 135 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.983 3.4-173.7-123.8 123.5 -12.8 -82.8 21.7 73 69 A V E +H 80 0A 18 7,-3.8 7,-1.6 -2,-0.5 2,-0.2 -0.745 8.9 175.3-125.0 82.4 -13.9 -85.7 19.7 74 70 A P E +H 79 0A 48 0, 0.0 5,-0.3 0, 0.0 2,-0.3 -0.511 10.2 156.9 -79.1 154.9 -12.6 -89.0 21.0 75 71 A Y - 0 0 87 3,-2.7 -2,-0.0 -2,-0.2 0, 0.0 -0.874 53.6 -59.8-157.6-170.2 -13.6 -92.3 19.4 76 72 A T S S+ 0 0 154 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.934 127.1 22.8 -45.4 -67.3 -12.6 -95.9 18.9 77 73 A Q S S- 0 0 137 34,-0.1 -1,-0.2 -3,-0.1 2,-0.2 0.807 129.5 -49.4 -81.2 -30.2 -9.3 -95.5 17.0 78 74 A G - 0 0 12 33,-0.1 -3,-2.7 -5,-0.1 2,-0.3 -0.552 58.1 -99.1-166.3-132.5 -8.3 -92.0 18.0 79 75 A K E -HI 74 110A 43 31,-1.7 31,-2.5 -5,-0.3 2,-0.3 -0.978 6.6-140.9-166.5 159.2 -9.6 -88.5 18.3 80 76 A W E -HI 73 109A 12 -7,-1.6 -7,-3.8 -2,-0.3 2,-0.3 -0.978 18.9-171.7-131.7 157.1 -9.7 -85.1 16.9 81 77 A E E +HI 72 108A 59 27,-2.5 26,-2.2 -2,-0.3 27,-2.0 -0.986 17.9 138.0-146.1 139.3 -9.5 -81.9 18.9 82 78 A G E -HI 71 106A 4 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.4 -0.911 45.6 -82.4-168.3-169.8 -10.0 -78.3 17.8 83 79 A E E -HI 70 105A 82 22,-2.3 22,-3.1 -2,-0.3 -13,-0.2 -0.957 38.1-130.1-123.3 128.0 -11.3 -74.8 18.2 84 80 A L E + I 0 104A 4 -15,-3.2 -17,-1.9 -2,-0.4 -16,-0.5 -0.557 42.3 137.0 -80.5 142.8 -14.8 -73.8 17.3 85 81 A G E -HI 66 103A 3 18,-1.9 18,-3.2 -19,-0.3 2,-0.3 -0.935 41.1-118.0-161.3-177.5 -15.5 -70.8 15.1 86 82 A T E +HI 65 102A 1 -21,-2.6 -21,-2.8 -2,-0.3 2,-0.3 -0.950 32.1 157.5-130.0 154.3 -17.7 -69.7 12.3 87 83 A D E - I 0 101A 0 14,-1.5 14,-2.1 -2,-0.3 2,-0.3 -0.953 48.0 -76.5-160.8 171.9 -16.8 -68.6 8.8 88 84 A L E - 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