==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-OCT-11 3U6A . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.C.SPURLINO,R.S.ALEXANDER . 1144 7 9 4 5 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47801.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 763 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 333 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 129 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 8 0 0 1 2 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 . 5 12 8 8 8 15 1 0 0 0 0 3 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 -2 A S 0 0 104 0, 0.0 3,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -74.5 23.7 -31.5 45.1 2 -1 A F >> + 0 0 51 1,-0.2 3,-2.0 2,-0.1 4,-1.0 -0.411 360.0 154.4-116.3 53.8 20.7 -30.5 43.0 3 0 A V T 34 + 0 0 115 1,-0.3 3,-0.2 2,-0.2 -1,-0.2 0.780 67.7 68.6 -55.7 -28.4 17.9 -30.6 45.5 4 1 A E T 34 S+ 0 0 102 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.813 107.4 37.2 -61.0 -30.1 15.9 -28.1 43.5 5 2 A M T X4 S+ 0 0 3 -3,-2.0 3,-1.4 162,-0.0 163,-0.5 0.613 86.0 114.6-100.4 -16.9 15.4 -30.7 40.7 6 3 A V T 3< S+ 0 0 52 -4,-1.0 161,-0.1 1,-0.3 -3,-0.0 -0.269 87.4 11.3 -53.7 140.1 14.8 -33.8 42.8 7 4 A D T 3 S+ 0 0 84 1,-0.1 -1,-0.3 149,-0.1 160,-0.2 0.764 82.8 136.5 61.4 29.5 11.3 -35.2 42.4 8 5 A N < + 0 0 16 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.370 50.3 83.7 -88.2 6.2 10.5 -32.9 39.5 9 6 A L E +AB 19 166A 0 157,-2.5 157,-1.5 10,-0.1 2,-0.3 -0.904 49.8 165.2-111.3 139.7 8.8 -35.7 37.6 10 7 A R E +AB 18 165A 97 8,-1.7 8,-2.5 -2,-0.4 2,-0.2 -0.809 4.5 151.3-132.4 177.9 5.2 -37.0 37.9 11 8 A G E - B 0 164A 6 153,-1.0 153,-2.1 -2,-0.3 2,-0.5 -0.876 44.5 -94.3 170.0 164.6 2.9 -39.2 35.8 12 9 A K >> - 0 0 88 4,-0.4 3,-2.4 104,-0.4 4,-0.6 -0.867 61.4 -87.4 -95.6 134.3 0.0 -41.7 35.8 13 10 A S T 34 S+ 0 0 59 -2,-0.5 291,-0.1 1,-0.3 -1,-0.1 -0.097 114.4 5.8 -44.4 117.9 1.1 -45.3 36.0 14 11 A G T 34 S+ 0 0 46 289,-0.0 -1,-0.3 212,-0.0 212,-0.1 0.656 113.1 87.0 82.5 18.6 1.6 -46.4 32.4 15 12 A Q T <4 S- 0 0 48 -3,-2.4 -2,-0.2 1,-0.1 98,-0.1 0.543 93.7 -87.4-124.0 -16.0 1.1 -43.0 30.8 16 13 A G < - 0 0 19 -4,-0.6 2,-0.5 2,-0.0 -4,-0.4 -0.109 32.0 -91.8 121.1 144.5 4.5 -41.3 30.9 17 14 A Y - 0 0 14 206,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.772 45.9-172.9 -87.9 128.4 6.7 -39.2 33.0 18 15 A Y E -AC 10 33A 28 -8,-2.5 -8,-1.7 -2,-0.5 2,-0.3 -0.872 14.2-151.1-120.0 155.7 6.3 -35.5 32.4 19 16 A V E -AC 9 32A 2 13,-3.1 13,-2.9 -2,-0.3 2,-0.4 -0.898 26.3-112.2-118.1 153.6 8.1 -32.4 33.6 20 17 A E E + C 0 31A 67 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.724 42.9 167.7 -85.6 130.8 6.6 -29.0 34.1 21 18 A M E - C 0 30A 0 9,-3.0 9,-3.3 -2,-0.4 2,-0.4 -0.912 26.1-137.0-130.7 164.8 7.9 -26.3 31.7 22 19 A T E -DC 89 29A 16 67,-2.5 67,-2.7 -2,-0.3 2,-0.4 -0.978 15.0-166.3-120.7 142.4 6.8 -22.8 30.7 23 20 A V E > +DC 88 28A 2 5,-2.3 5,-2.7 -2,-0.4 65,-0.2 -0.979 47.4 2.7-123.1 138.3 6.7 -21.5 27.1 24 21 A G T 5S- 0 0 6 63,-2.8 36,-0.1 -2,-0.4 62,-0.1 -0.155 88.2 -45.5 93.6 178.5 6.4 -17.8 26.1 25 22 A S T 5S+ 0 0 33 1,-0.2 36,-2.4 2,-0.1 37,-0.3 -0.953 131.5 30.8-138.3 117.8 6.2 -14.4 27.7 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.597 121.2-104.7 -65.8 158.3 4.4 -14.2 29.9 27 24 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.318 28.2-154.1 -61.4 124.6 5.1 -17.8 30.7 28 25 A Q E < -C 23 0A 30 -5,-2.7 -5,-2.3 -2,-0.1 2,-0.3 -0.895 20.0-132.8 -97.1 122.6 2.4 -20.4 29.8 29 26 A T E +C 22 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.600 32.2 169.4 -85.4 130.8 2.7 -23.4 32.1 30 27 A L E -C 21 0A 3 -9,-3.3 -9,-3.0 -2,-0.3 2,-0.5 -0.973 34.3-126.0-138.6 152.3 2.6 -26.9 30.5 31 28 A N E -C 20 0A 12 -2,-0.3 88,-3.4 -11,-0.2 89,-0.6 -0.875 32.7-166.5 -95.2 130.8 3.2 -30.6 31.4 32 29 A I E -Ce 19 120A 1 -13,-2.9 -13,-3.1 -2,-0.5 89,-0.2 -0.970 19.2-125.9-134.1 121.0 5.7 -32.2 29.1 33 30 A L E -Ce 18 121A 18 87,-2.9 89,-3.1 -2,-0.5 2,-0.5 -0.414 24.6-131.1 -66.1 126.1 6.5 -35.9 28.6 34 31 A V E + e 0 122A 2 -17,-3.1 2,-0.4 -2,-0.2 -17,-0.3 -0.718 32.9 176.9 -82.4 122.9 10.1 -36.7 28.9 35 32 A D E > + e 0 123A 15 87,-2.3 89,-2.2 -2,-0.5 3,-1.1 -0.842 25.5 178.3-138.4 99.2 11.2 -38.8 25.9 36 33 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.5 1,-0.2 185,-0.1 0.419 82.3 68.8 -78.1 4.2 14.7 -40.0 25.3 37 34 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.139 101.9 39.4-109.6 18.6 13.5 -41.8 22.2 38 35 A S < - 0 0 20 -3,-1.1 87,-3.1 84,-0.1 92,-0.1 -0.951 61.5-149.2-153.3 169.8 12.6 -38.7 20.1 39 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.232 59.4 97.6-139.9 21.1 14.2 -35.3 19.5 40 37 A N - 0 0 16 98,-0.1 83,-1.9 89,-0.1 2,-0.7 -0.861 59.8-141.8-103.6 142.9 11.4 -32.8 18.7 41 38 A F E +F 122 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.944 37.7 166.5 -99.8 113.4 10.0 -30.4 21.3 42 39 A A E -Fg 121 103A 0 79,-2.1 79,-3.0 -2,-0.7 2,-0.3 -0.997 13.1-177.1-136.9 136.9 6.3 -30.3 20.4 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-3.2 -2,-0.4 77,-0.3 -0.966 38.0 -95.0-136.5 146.7 3.3 -29.0 22.3 44 41 A G E + g 0 105A 0 75,-3.1 11,-2.9 -2,-0.3 62,-0.2 -0.431 41.7 171.5 -57.9 126.4 -0.5 -28.8 21.9 45 42 A A + 0 0 10 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.075 60.2 41.3-132.0 20.5 -1.2 -25.4 20.4 46 43 A A S S- 0 0 28 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.950 99.2 -73.1-159.2 156.2 -4.9 -25.7 19.6 47 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.200 48.5 170.3 -56.8 141.0 -7.9 -27.3 21.4 48 45 A H > - 0 0 43 3,-0.3 3,-2.3 59,-0.1 59,-0.0 -0.980 44.4-115.7-150.4 141.9 -8.2 -31.0 21.6 49 46 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.745 117.9 46.2 -51.3 -25.6 -10.7 -33.1 23.6 50 47 A F T 3 S+ 0 0 86 64,-0.1 2,-0.4 62,-0.0 65,-0.3 0.474 98.5 85.2-100.4 -2.5 -7.8 -34.6 25.7 51 48 A L < + 0 0 18 -3,-2.3 -3,-0.3 1,-0.1 3,-0.1 -0.788 44.8 177.5 -97.2 141.7 -6.1 -31.2 26.3 52 49 A H S S+ 0 0 158 1,-0.4 2,-0.3 -2,-0.4 -1,-0.1 0.715 77.5 19.6-107.8 -38.1 -7.1 -29.0 29.1 53 50 A R S S- 0 0 91 -7,-0.0 -1,-0.4 -6,-0.0 2,-0.3 -0.903 72.2-179.7-124.9 158.8 -4.5 -26.3 28.5 54 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.995 37.1 -83.7-158.5 156.5 -2.5 -25.5 25.4 55 52 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.442 35.3-161.9 -68.1 118.7 0.2 -23.1 24.0 56 53 A Q > - 0 0 64 -2,-0.3 3,-1.4 1,-0.2 4,-0.2 -0.850 4.8-171.5-105.2 99.0 -1.4 -19.9 22.7 57 54 A R G > S+ 0 0 41 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.825 79.8 61.6 -62.6 -33.0 1.1 -18.3 20.4 58 55 A Q G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.707 98.5 58.2 -68.9 -20.1 -0.8 -15.0 20.1 59 56 A L G < S+ 0 0 95 -3,-1.4 2,-0.5 -33,-0.0 -1,-0.3 0.395 91.3 86.8 -90.0 3.1 -0.4 -14.3 23.8 60 57 A S X - 0 0 12 -3,-1.6 3,-0.6 -4,-0.2 -36,-0.1 -0.917 55.5-166.8-110.2 125.7 3.4 -14.5 23.7 61 58 A S T 3 S+ 0 0 107 -36,-2.4 -1,-0.1 -2,-0.5 -3,-0.0 0.643 92.4 52.8 -78.4 -15.5 5.4 -11.4 22.9 62 59 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.415 80.3 121.1-101.5 1.1 8.5 -13.6 22.3 63 60 A Y < - 0 0 52 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.448 41.3-170.2 -64.5 131.4 6.9 -15.9 19.9 64 61 A R E -H 85 0A 45 21,-2.7 21,-3.0 -2,-0.2 2,-0.5 -0.993 14.5-139.6-127.4 129.3 8.6 -16.1 16.5 65 62 A D E -H 84 0A 62 -2,-0.4 19,-0.3 882,-0.3 18,-0.1 -0.730 10.7-166.4 -93.5 123.0 7.0 -17.9 13.6 66 63 A L E - 0 0 7 17,-1.6 18,-0.2 -2,-0.5 -1,-0.1 0.501 32.9-136.5 -83.6 -6.4 9.2 -20.0 11.3 67 64 A R E + 0 0 74 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.940 62.1 113.8 54.6 54.7 6.3 -20.3 8.8 68 65 A K E - 0 0 117 15,-0.5 15,-3.1 2,-0.0 2,-0.2 -0.956 59.8-126.8-158.2 139.2 6.8 -23.9 8.1 69 66 A G E -H 82 0A 51 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.520 14.4-157.6 -86.7 152.1 4.7 -27.1 8.7 70 67 A V E -H 81 0A 3 11,-2.5 11,-2.2 -2,-0.2 2,-0.5 -0.999 3.5-165.5-129.0 129.8 5.9 -30.2 10.4 71 68 A Y E -H 80 0A 111 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.965 6.9-177.5-118.6 118.1 4.2 -33.6 9.8 72 69 A V E -H 79 0A 8 7,-2.5 7,-2.1 -2,-0.5 2,-0.5 -0.853 2.0-176.0-126.0 96.6 5.1 -36.3 12.2 73 70 A P E -H 78 0A 63 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.788 7.9-170.7 -90.0 124.6 3.5 -39.8 11.6 74 71 A Y - 0 0 81 3,-2.5 3,-0.2 -2,-0.5 37,-0.0 -0.522 50.2 -94.2 -99.7 176.4 4.2 -42.5 14.3 75 72 A T S S+ 0 0 153 1,-0.3 2,-0.2 -2,-0.2 -1,-0.1 0.941 120.3 20.1 -51.7 -48.0 3.5 -46.2 14.2 76 73 A Q S S+ 0 0 94 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 -0.620 119.1 5.2 179.7 155.5 0.7 -44.4 15.9 77 74 A G - 0 0 2 32,-0.7 -3,-2.5 -3,-0.2 2,-0.3 0.286 60.2-156.0 -91.0-132.8 -0.6 -42.0 16.3 78 75 A K E -HI 73 109A 78 31,-2.6 31,-3.7 -5,-0.2 2,-0.3 -0.983 7.2-170.8-153.6 157.9 0.4 -38.8 14.4 79 76 A W E -HI 72 108A 2 -7,-2.1 -7,-2.5 -2,-0.3 2,-0.3 -0.950 8.5-152.5-142.6 167.0 0.3 -35.1 14.6 80 77 A E E +HI 71 107A 81 27,-3.3 26,-2.1 -2,-0.3 27,-1.9 -0.985 24.2 152.7-138.8 156.3 1.0 -32.0 12.6 81 78 A G E -HI 70 105A 5 -11,-2.2 -11,-2.5 -2,-0.3 2,-0.4 -0.900 39.7 -90.0-163.1-173.1 2.0 -28.5 13.6 82 79 A E E -HI 69 104A 80 22,-2.4 22,-2.8 -2,-0.3 -13,-0.2 -0.965 36.1-123.9-125.4 129.5 3.7 -25.3 12.8 83 80 A L E + I 0 103A 5 -15,-3.1 -17,-1.6 -2,-0.4 -16,-0.6 -0.453 46.1 136.0 -75.6 144.0 7.3 -24.6 13.5 84 81 A G E -HI 65 102A 4 18,-1.3 18,-2.8 -19,-0.3 2,-0.3 -0.946 40.5-121.0-167.2 175.3 8.3 -21.5 15.6 85 82 A T E +HI 64 101A 0 -21,-3.0 -21,-2.7 -2,-0.3 2,-0.3 -0.925 30.1 157.9-127.7 160.9 10.6 -20.4 18.4 86 83 A D E - I 0 100A 0 14,-1.4 14,-2.1 -2,-0.3 2,-0.3 -0.963 47.7 -80.2-166.1 168.1 9.9 -18.9 21.8 87 84 A L E - I 0 99A 39 -2,-0.3 -63,-2.8 12,-0.2 2,-0.4 -0.604 49.3-165.9 -76.9 142.6 11.5 -18.5 25.2 88 85 A V E -DI 23 98A 2 10,-3.0 10,-2.1 -2,-0.3 2,-0.3 -0.994 9.9-176.1-138.5 136.4 11.3 -21.7 27.4 89 86 A S E -DI 22 97A 27 -67,-2.7 -67,-2.5 -2,-0.4 8,-0.1 -0.880 21.4-147.6-126.7 160.7 11.8 -22.4 31.1 90 87 A I > - 0 0 10 6,-0.5 3,-1.7 4,-0.5 6,-0.2 -0.906 15.1-160.4-126.4 102.2 11.8 -25.4 33.4 91 88 A P T 3 S+ 0 0 44 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.822 90.2 37.9 -55.6 -43.9 10.6 -24.2 36.8 92 89 A H T 3 S+ 0 0 107 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.242 115.2 67.5-103.9 42.9 11.9 -27.1 38.9 93 90 A G S < S- 0 0 1 -3,-1.7 2,-0.1 1,-0.2 76,-0.1 -0.480 106.1 -29.5-130.0-154.8 15.0 -27.3 36.8 94 91 A P - 0 0 20 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.428 66.8-115.7 -63.5 140.0 18.0 -25.1 36.2 95 92 A N S S+ 0 0 147 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.483 76.9 109.4 -83.0 71.6 17.0 -21.4 36.7 96 93 A V - 0 0 45 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.844 56.6-140.8-133.7 170.7 17.7 -20.4 33.2 97 94 A T E - I 0 89A 81 -2,-0.3 2,-0.3 49,-0.1 -8,-0.2 -0.989 22.1-178.9-139.7 126.5 15.6 -19.4 30.1 98 95 A V E - 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