==== 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 07-MAR-08 2ZJH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RANDAL,M.B.LAM,M.J.ROMANOWSKI . 356 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15390.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 51 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 3 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 2 1 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 . 1 0 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 1 445 A G 0 0 67 0, 0.0 173,-1.0 0, 0.0 170,-0.0 0.000 360.0 360.0 360.0-124.4 83.0 22.1 47.5 2 446 A S + 0 0 75 171,-0.2 173,-0.2 172,-0.1 4,-0.1 0.894 360.0 177.2 -99.4 -63.9 84.5 25.6 47.6 3 447 A F >> + 0 0 58 1,-0.1 3,-1.9 2,-0.1 4,-0.5 0.879 19.7 167.2 52.7 41.7 86.5 26.5 44.4 4 448 A V G >4 + 0 0 100 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.798 64.9 60.6 -58.9 -33.9 87.1 29.9 46.1 5 1 A E G 34 S+ 0 0 101 1,-0.2 -1,-0.3 89,-0.1 -2,-0.1 0.569 102.9 53.1 -73.0 -9.5 89.8 30.9 43.6 6 2 A M G X4 S+ 0 0 5 -3,-1.9 3,-1.1 -4,-0.1 161,-0.5 0.520 84.5 109.0 -97.2 -11.7 87.3 30.6 40.7 7 3 A V T << S+ 0 0 49 -3,-1.0 159,-0.1 -4,-0.5 -4,-0.0 -0.471 86.9 9.5 -70.7 135.1 84.7 32.9 42.4 8 4 A D T 3 S+ 0 0 88 -2,-0.2 -1,-0.2 149,-0.1 158,-0.2 0.784 83.8 136.6 67.4 31.2 84.2 36.3 40.8 9 5 A N < + 0 0 16 -3,-1.1 12,-0.5 84,-0.1 2,-0.4 0.223 48.7 83.2 -92.3 12.5 86.4 35.3 37.8 10 6 A L E +AB 20 165A 0 155,-2.2 155,-1.2 10,-0.1 2,-0.3 -0.945 51.5 171.9-119.2 141.6 83.9 37.0 35.3 11 7 A R E +AB 19 164A 112 8,-1.8 8,-2.6 -2,-0.4 2,-0.3 -0.805 10.9 131.0-133.1 173.9 83.7 40.6 34.2 12 8 A G E -A 18 0A 13 151,-1.0 2,-0.3 -2,-0.3 6,-0.2 -0.985 45.3 -94.2 171.0-171.2 81.9 42.6 31.6 13 9 A K > - 0 0 115 4,-0.7 3,-2.4 -2,-0.3 4,-0.3 -0.944 57.6 -77.9-128.1 154.7 79.7 45.6 30.7 14 10 A S T 3 S- 0 0 46 -2,-0.3 211,-0.0 1,-0.3 146,-0.0 -0.281 116.9 -1.8 -54.2 126.6 75.9 45.7 30.5 15 11 A G T 3 S+ 0 0 35 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.455 113.6 95.1 73.1 2.9 74.8 44.0 27.3 16 12 A Q S < S- 0 0 47 -3,-2.4 -2,-0.2 1,-0.3 98,-0.1 0.261 90.4-106.2-112.0 7.0 78.4 43.5 26.2 17 13 A G - 0 0 19 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.051 27.8 -85.9 91.3 162.5 78.9 39.9 27.4 18 14 A Y E -A 12 0A 9 17,-0.4 17,-3.7 204,-0.3 2,-0.4 -0.921 43.1-167.1-109.8 135.6 80.6 38.1 30.3 19 15 A Y E -AC 11 34A 27 -8,-2.6 -8,-1.8 -2,-0.4 2,-0.3 -0.951 14.2-157.1-131.4 143.1 84.3 37.1 30.0 20 16 A V E -AC 10 33A 0 13,-2.5 13,-3.1 -2,-0.4 2,-0.3 -0.798 32.4-108.7-105.7 152.4 86.8 34.9 31.8 21 17 A E E + C 0 32A 63 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.660 44.0 172.9 -79.2 135.8 90.6 35.4 31.6 22 18 A M E - C 0 31A 1 9,-3.0 9,-3.5 -2,-0.3 2,-0.4 -0.961 21.5-144.7-137.9 156.5 92.4 32.7 29.6 23 19 A T E -DC 90 30A 14 67,-2.0 67,-2.1 -2,-0.3 2,-0.3 -0.949 14.7-172.5-120.0 148.0 96.0 32.1 28.4 24 20 A V E > +DC 89 29A 1 5,-1.9 5,-2.9 -2,-0.4 65,-0.2 -0.933 44.0 14.4-133.8 155.9 97.1 30.5 25.1 25 21 A G T 5S- 0 0 5 63,-0.9 4,-0.2 -2,-0.3 36,-0.1 0.166 90.9 -49.0 70.9 171.4 100.4 29.4 23.7 26 22 A S T 5S+ 0 0 24 2,-0.1 36,-2.1 3,-0.0 37,-0.2 -0.983 130.3 31.9-128.9 117.6 103.9 28.9 25.3 27 23 A P T 5S- 0 0 98 0, 0.0 -3,-0.1 0, 0.0 36,-0.0 0.597 122.0 -95.4 -63.8 163.1 104.8 31.2 27.0 28 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.249 34.0-157.4 -55.0 128.0 101.2 32.1 28.1 29 25 A Q E < -C 24 0A 27 -5,-2.9 -5,-1.9 -4,-0.2 2,-0.3 -0.960 19.0-135.8-105.5 117.1 99.5 34.8 26.1 30 26 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.556 30.5 168.1 -82.2 130.5 96.7 36.4 28.2 31 27 A L E -C 22 0A 3 -9,-3.5 -9,-3.0 -2,-0.3 2,-0.5 -0.988 34.6-127.0-137.3 145.2 93.4 37.1 26.6 32 28 A N E -C 21 0A 13 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.847 34.1-161.0 -89.9 128.8 89.9 38.0 27.9 33 29 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.5 -2,-0.5 89,-0.2 -0.951 17.0-123.4-127.7 120.1 87.4 35.6 26.5 34 30 A L E -Ce 19 122A 19 87,-2.7 89,-3.1 -2,-0.5 2,-0.7 -0.264 25.7-131.1 -54.0 136.0 83.7 35.9 26.2 35 31 A V E + e 0 123A 1 -17,-3.7 2,-0.5 87,-0.2 -17,-0.4 -0.841 32.9 176.6-100.1 109.6 81.8 33.1 27.9 36 32 A D E > + e 0 124A 16 87,-2.7 89,-3.1 -2,-0.7 3,-0.7 -0.908 27.2 174.7-128.8 107.9 79.2 31.6 25.5 37 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.442 82.8 68.1 -85.4 -0.1 76.9 28.7 26.1 38 34 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.407 102.5 41.5 -98.2 -1.1 75.1 29.4 22.8 39 35 A S < - 0 0 6 -3,-0.7 87,-2.9 84,-0.2 92,-0.1 -0.870 62.8-145.9-137.9 173.2 78.1 28.4 20.6 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.169 61.9 100.0-129.9 16.4 80.8 25.7 20.5 41 37 A N - 0 0 8 98,-0.1 83,-1.2 89,-0.1 2,-0.7 -0.900 56.4-147.8-111.8 134.8 84.0 27.4 19.1 42 38 A F E +F 123 0A 5 -2,-0.4 62,-2.1 81,-0.2 2,-0.4 -0.898 37.5 164.4 -93.0 112.9 87.0 28.7 20.9 43 39 A A E -Fg 122 104A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.998 13.9-179.4-138.7 134.0 88.0 31.6 18.7 44 40 A V E -Fg 121 105A 0 60,-2.5 62,-3.4 -2,-0.4 77,-0.3 -0.931 37.0 -94.4-133.5 155.4 90.4 34.6 19.4 45 41 A G E + g 0 106A 1 75,-2.8 11,-4.0 -2,-0.3 62,-0.1 -0.473 38.9 171.0 -64.1 135.6 91.7 37.7 17.6 46 42 A A + 0 0 14 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.160 58.1 58.4-135.7 14.8 95.0 36.9 16.0 47 43 A A S S- 0 0 34 59,-0.3 2,-2.8 7,-0.1 -1,-0.1 -0.979 98.1 -91.1-147.0 147.7 95.6 40.1 13.9 48 44 A P + 0 0 97 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.300 50.4 175.0 -67.5 66.5 95.8 43.8 15.0 49 45 A H > - 0 0 58 -2,-2.8 3,-1.7 1,-0.1 59,-0.0 -0.552 37.8-123.2 -67.3 136.3 92.1 44.8 14.7 50 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.794 107.6 55.8 -53.3 -38.0 91.7 48.4 15.9 51 47 A F T 3 S+ 0 0 73 64,-0.1 65,-0.3 62,-0.1 2,-0.3 0.623 89.8 100.7 -71.5 -14.6 89.1 47.5 18.6 52 48 A L < - 0 0 21 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.563 55.5-162.4 -85.7 133.6 91.4 44.9 20.2 53 49 A H S S- 0 0 120 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.855 83.3 -14.5 -69.0 -39.8 93.4 45.5 23.4 54 50 A R - 0 0 77 -22,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.919 64.7-152.3-154.1 175.3 95.5 42.4 22.4 55 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.986 34.3 -85.0-155.6 159.8 95.6 39.4 20.1 56 52 A Y - 0 0 2 -11,-4.0 2,-0.8 -2,-0.3 -31,-0.0 -0.551 35.5-161.4 -69.4 117.8 96.9 35.9 19.7 57 53 A Q > - 0 0 67 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.832 8.2-176.3-106.4 93.8 100.4 36.0 18.3 58 54 A R G > S+ 0 0 46 -2,-0.8 3,-1.9 1,-0.3 6,-0.2 0.843 77.7 65.4 -59.0 -39.8 101.0 32.5 16.9 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.628 99.8 55.4 -58.8 -15.2 104.7 33.1 15.9 60 56 A L G < S+ 0 0 98 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.582 91.3 85.1 -93.2 -13.2 105.4 33.6 19.7 61 57 A S X - 0 0 12 -3,-1.9 3,-0.6 -4,-0.3 -36,-0.1 -0.821 52.6-169.4-101.6 121.8 104.1 30.2 20.8 62 58 A S T 3 S+ 0 0 103 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.796 89.2 53.9 -73.3 -30.3 106.3 27.1 20.6 63 59 A T T 3 S+ 0 0 35 -37,-0.2 -1,-0.2 25,-0.1 2,-0.1 0.408 81.7 119.6 -90.0 2.6 103.4 24.7 21.3 64 60 A Y < - 0 0 48 -3,-0.6 2,-0.4 -6,-0.2 23,-0.2 -0.427 42.4-170.1 -66.4 139.3 101.3 26.0 18.4 65 61 A R E -H 86 0A 149 21,-2.2 21,-2.3 -2,-0.1 2,-0.3 -0.982 17.3-133.1-135.4 124.5 100.3 23.5 15.7 66 62 A D E -H 85 0A 86 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.547 9.9-165.2 -77.7 134.4 98.7 24.5 12.4 67 63 A L E - 0 0 79 17,-1.9 18,-0.2 -2,-0.3 -1,-0.1 0.354 32.4-135.9 -96.7 1.8 95.7 22.5 11.2 68 64 A R E + 0 0 227 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.818 64.9 113.1 49.9 42.1 96.0 24.1 7.8 69 65 A K E - 0 0 142 15,-0.5 15,-2.7 2,-0.0 2,-0.2 -0.993 57.1-134.5-145.5 146.4 92.3 24.6 7.5 70 66 A G E -H 83 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.646 10.4-158.1-102.8 159.0 90.0 27.7 7.4 71 67 A V E -H 82 0A 5 11,-2.1 11,-2.6 -2,-0.2 2,-0.5 -0.989 2.5-165.0-140.7 128.0 86.7 28.4 9.2 72 68 A Y E -H 81 0A 124 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.963 9.7-177.1-114.0 124.5 84.0 30.9 8.3 73 69 A V E -H 80 0A 0 7,-3.0 7,-2.3 -2,-0.5 2,-0.6 -0.848 2.4-175.0-130.7 94.5 81.4 31.8 11.0 74 70 A P E -H 79 0A 68 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.804 3.9-171.0 -91.0 122.0 78.5 34.1 10.1 75 71 A Y - 0 0 74 3,-2.4 37,-0.0 -2,-0.6 -2,-0.0 -0.434 42.2 -96.6 -91.8 178.5 76.1 35.1 13.0 76 72 A T S S+ 0 0 157 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 0.935 123.9 31.6 -63.0 -48.0 72.9 37.0 12.4 77 73 A Q S S- 0 0 83 1,-0.2 2,-0.3 34,-0.1 -1,-0.1 0.938 132.3 -19.7 -75.3 -50.1 74.4 40.4 13.1 78 74 A G - 0 0 10 33,-0.1 -3,-2.4 -5,-0.0 2,-0.2 -0.954 58.7-114.7-158.7 172.7 78.0 39.8 11.8 79 75 A K E -HI 74 110A 61 31,-0.6 31,-3.3 -2,-0.3 2,-0.3 -0.688 9.7-165.1-114.7 158.1 80.7 37.3 10.8 80 76 A W E -HI 73 109A 0 -7,-2.3 -7,-3.0 29,-0.3 2,-0.3 -0.964 8.9-169.2-134.2 160.8 84.2 36.2 11.8 81 77 A E E +HI 72 108A 68 27,-2.6 27,-2.0 -2,-0.3 26,-1.7 -0.995 15.7 154.1-148.2 140.0 86.7 34.1 9.9 82 78 A G E -HI 71 106A 3 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.5 -0.948 40.9 -90.2-160.4 179.4 89.9 32.4 10.9 83 79 A E E -HI 70 105A 84 22,-2.4 22,-2.9 -2,-0.3 -13,-0.2 -0.890 40.9-133.1-106.6 127.1 92.7 29.8 10.7 84 80 A L E + I 0 104A 6 -15,-2.7 -17,-1.9 -2,-0.5 -15,-0.5 -0.430 42.2 124.1 -80.3 149.4 92.4 26.6 12.7 85 81 A G E -HI 66 103A 2 18,-1.2 18,-2.5 -19,-0.3 2,-0.3 -0.946 45.9-102.4-173.2-169.1 95.1 25.1 14.9 86 82 A T E +HI 65 102A 17 -21,-2.3 -21,-2.2 -2,-0.3 2,-0.3 -0.947 33.9 155.7-132.9 159.4 95.9 23.9 18.4 87 83 A D E - I 0 101A 0 14,-1.5 14,-1.9 -2,-0.3 2,-0.4 -0.965 49.0 -71.9-169.5 167.1 97.8 25.2 21.4 88 84 A L E - I 0 100A 52 -2,-0.3 -63,-0.9 12,-0.2 2,-0.4 -0.555 49.7-168.7 -73.9 122.6 98.1 25.0 25.2 89 85 A V E +DI 24 99A 1 10,-3.0 10,-2.2 -2,-0.4 2,-0.3 -0.900 9.4 174.5-115.5 142.0 95.2 26.7 26.9 90 86 A S E -D 23 0A 26 -67,-2.1 -67,-2.0 -2,-0.4 8,-0.1 -0.936 27.5-142.8-135.0 161.0 94.8 27.5 30.6 91 87 A I > - 0 0 8 4,-0.5 3,-1.7 6,-0.4 -69,-0.2 -0.900 15.7-160.4-122.0 98.7 92.2 29.4 32.8 92 88 A P T 3 S+ 0 0 51 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 0.886 92.9 39.7 -45.8 -55.1 94.3 31.3 35.4 93 89 A H T 3 S+ 0 0 95 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.305 116.0 64.2 -90.9 47.3 91.3 31.7 37.8 94 90 A G S < S- 0 0 0 -3,-1.7 2,-0.1 -2,-0.6 -87,-0.1 -0.471 103.8 -30.4-136.9-148.7 90.0 28.2 37.0 95 91 A P - 0 0 20 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.431 64.0-108.2 -74.2 154.8 91.4 24.7 37.6 96 92 A N S S+ 0 0 156 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.543 79.3 108.3 -84.2 74.6 95.2 24.1 37.6 97 93 A V - 0 0 41 -2,-1.8 -6,-0.4 -6,-0.1 2,-0.4 -0.949 54.4-146.4-143.5 159.7 95.4 22.3 34.3 98 94 A T - 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