==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 19-NOV-12 4I11 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BOWERS,Y.XU,S.YUAN,G.D.PROBST,R.K.HOM,W.CHAN,A.W.KONRADI,H . 397 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18441.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 28.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 55 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 4 1 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 3 3 4 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 58 A G 0 0 39 0, 0.0 95,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 69.0 14.2 -10.8 36.6 2 59 A S >> - 0 0 70 93,-0.1 3,-1.0 1,-0.1 4,-0.6 -0.393 360.0 -94.2 -81.6 169.0 15.8 -13.9 38.3 3 60 A F H >> S+ 0 0 70 1,-0.3 4,-1.5 2,-0.2 3,-1.0 0.847 129.0 59.9 -65.9 -29.4 15.9 -17.1 36.0 4 61 A V H 34 S+ 0 0 110 1,-0.2 -1,-0.3 2,-0.2 3,-0.0 0.859 101.8 55.3 -57.9 -34.1 12.6 -18.3 37.5 5 62 A E H <4 S+ 0 0 117 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.684 110.9 44.5 -70.3 -15.3 11.1 -15.0 36.2 6 63 A M H X< S+ 0 0 3 -3,-1.0 3,-1.6 -4,-0.6 167,-0.6 0.593 84.6 109.6-103.0 -17.7 12.3 -15.8 32.6 7 64 A V T 3< S+ 0 0 50 -4,-1.5 165,-0.1 1,-0.3 167,-0.0 -0.411 91.4 8.8 -60.3 128.7 11.2 -19.5 32.6 8 65 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.3 1,-0.1 164,-0.2 0.716 84.3 135.1 77.9 21.9 8.3 -19.9 30.1 9 66 A N < + 0 0 18 -3,-1.6 12,-0.5 84,-0.1 2,-0.4 0.355 49.4 84.0 -88.1 7.9 8.6 -16.4 28.7 10 67 A L E +AB 20 171A 0 161,-2.3 161,-1.2 10,-0.1 2,-0.3 -0.898 49.5 171.7-109.7 139.5 8.2 -17.5 25.1 11 68 A R E +AB 19 170A 109 8,-2.5 8,-3.5 -2,-0.4 2,-0.3 -0.939 11.3 135.4-133.2 164.3 5.0 -18.2 23.1 12 69 A G E - B 0 169A 5 157,-1.5 157,-2.4 -2,-0.3 2,-0.4 -0.987 46.9 -90.3-176.9-177.7 4.2 -19.0 19.4 13 70 A K E > - B 0 168A 47 4,-0.5 3,-3.1 -2,-0.3 155,-0.2 -0.941 54.9 -94.6-112.8 138.1 2.4 -21.0 16.7 14 71 A S T 3 S+ 0 0 26 153,-2.8 153,-0.1 -2,-0.4 217,-0.0 -0.294 114.4 15.3 -49.8 120.5 4.0 -24.1 15.3 15 72 A G T 3 S+ 0 0 38 215,-0.1 -1,-0.3 216,-0.1 216,-0.1 0.373 112.9 77.2 97.5 -3.3 5.8 -23.0 12.2 16 73 A Q S < S- 0 0 43 -3,-3.1 -2,-0.2 1,-0.4 -3,-0.1 -0.071 95.3-121.4-129.2 30.8 5.7 -19.2 12.9 17 74 A G - 0 0 14 -4,-0.1 -4,-0.5 -5,-0.1 2,-0.4 -0.047 32.2 -63.0 76.5-167.0 8.6 -19.1 15.5 18 75 A Y - 0 0 6 17,-0.3 17,-3.6 210,-0.3 2,-0.3 -0.970 42.9-164.2-126.0 137.1 8.8 -18.0 19.1 19 76 A Y E -AC 11 34A 28 -8,-3.5 -8,-2.5 -2,-0.4 2,-0.3 -0.898 6.1-158.2-127.8 156.8 8.2 -14.6 20.6 20 77 A V E -AC 10 33A 1 13,-2.2 13,-3.0 -2,-0.3 2,-0.3 -0.884 31.4-104.1-125.0 149.5 8.9 -12.8 23.9 21 78 A E E + C 0 32A 58 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.636 42.9 172.4 -78.2 137.9 7.2 -9.7 25.3 22 79 A M E - C 0 31A 2 9,-2.4 9,-2.8 -2,-0.3 2,-0.4 -0.933 21.8-141.1-134.2 163.6 9.1 -6.6 25.1 23 80 A T E -DC 90 30A 15 67,-2.6 67,-1.8 -2,-0.3 2,-0.4 -0.953 14.9-168.9-121.0 147.7 8.2 -3.0 25.8 24 81 A V E > +DC 89 29A 0 5,-1.9 5,-2.8 -2,-0.4 65,-0.2 -0.985 45.6 0.9-131.6 142.9 9.2 -0.0 23.8 25 82 A G T 5S- 0 0 5 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.009 88.5 -46.5 86.4 174.3 8.9 3.7 24.5 26 83 A S T 5S+ 0 0 28 2,-0.1 36,-2.5 1,-0.1 37,-0.4 -0.979 129.4 32.9-135.3 128.6 7.6 5.7 27.4 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.597 121.6-100.0 -65.5 159.3 5.1 5.1 28.6 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.291 30.0-157.1 -61.9 127.9 5.8 1.4 27.7 29 86 A Q E < -C 24 0A 30 -5,-2.8 -5,-1.9 -4,-0.1 2,-0.4 -0.914 16.6-143.7-101.2 115.0 4.2 -0.1 24.6 30 87 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.648 27.0 168.3 -88.6 129.2 4.1 -3.9 25.0 31 88 A L E -C 22 0A 3 -9,-2.8 -9,-2.4 -2,-0.4 2,-0.6 -0.958 38.0-115.5-137.5 156.0 4.6 -6.0 21.8 32 89 A N E -C 21 0A 25 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.838 36.8-161.1 -96.3 123.8 5.2 -9.6 21.0 33 90 A I E -Ce 20 121A 0 -13,-3.0 -13,-2.2 -2,-0.6 89,-0.2 -0.919 16.3-124.7-119.7 120.8 8.6 -9.9 19.5 34 91 A L E -Ce 19 122A 16 87,-3.2 89,-3.4 -2,-0.5 2,-0.8 -0.442 23.4-131.0 -58.5 129.9 9.9 -12.9 17.3 35 92 A V E + e 0 123A 1 -17,-3.6 2,-0.6 87,-0.2 -17,-0.3 -0.734 33.6 179.9 -82.2 113.1 13.2 -14.3 18.8 36 93 A D E > + e 0 124A 12 87,-2.2 89,-2.5 -2,-0.8 3,-1.1 -0.845 25.2 175.1-127.5 100.6 15.5 -14.5 15.7 37 94 A T T 3 S+ 0 0 0 -2,-0.6 161,-0.5 1,-0.2 189,-0.2 0.530 80.1 67.6 -81.9 0.6 19.1 -15.9 16.0 38 95 A G T 3 S+ 0 0 15 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.354 101.2 38.7 -99.9 6.2 19.4 -15.5 12.2 39 96 A S < - 0 0 22 -3,-1.1 87,-3.1 84,-0.2 92,-0.1 -0.881 62.8-142.0-146.8 179.0 19.3 -11.7 11.9 40 97 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.266 62.6 94.6-138.3 9.3 20.6 -8.7 13.8 41 98 A N - 0 0 12 98,-0.1 83,-2.2 89,-0.1 2,-0.7 -0.863 59.8-141.9-103.9 143.8 18.0 -5.9 13.7 42 99 A F E +F 123 0A 8 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.916 38.0 169.5 -96.2 112.4 15.4 -5.0 16.2 43 100 A A E -Fg 122 104A 0 79,-2.2 79,-3.4 -2,-0.7 2,-0.4 -0.990 13.5-171.9-133.0 136.0 12.5 -4.1 14.0 44 101 A V E -Fg 121 105A 0 60,-3.0 62,-3.6 -2,-0.4 77,-0.3 -0.979 35.1-102.5-129.1 138.8 8.9 -3.5 15.0 45 102 A G E + g 0 106A 2 75,-3.3 11,-2.7 -2,-0.4 62,-0.1 -0.374 40.9 176.1 -51.3 131.5 5.7 -2.9 13.0 46 103 A A + 0 0 11 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.142 54.7 41.1-135.0 20.9 5.2 0.9 13.4 47 104 A A S S- 0 0 30 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.962 98.1 -65.1-160.7 167.0 2.0 1.5 11.2 48 105 A P + 0 0 107 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.125 49.8 172.0 -64.9 149.3 -1.3 -0.1 10.6 49 106 A H > - 0 0 47 3,-0.5 3,-1.8 -4,-0.1 59,-0.0 -0.972 41.2-120.4-151.7 143.5 -1.4 -3.5 8.9 50 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.751 113.5 46.3 -59.3 -24.6 -4.4 -5.9 8.4 51 108 A F T 3 S+ 0 0 94 62,-0.2 2,-0.4 64,-0.1 67,-0.3 0.244 106.2 69.1-103.7 12.1 -2.7 -8.7 10.4 52 109 A L < - 0 0 24 -3,-1.8 -3,-0.5 1,-0.1 3,-0.1 -0.964 46.9-178.9-121.5 149.1 -1.7 -6.5 13.3 53 110 A H S S+ 0 0 160 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.584 77.3 38.2-122.1 -14.8 -3.8 -4.8 15.9 54 111 A R + 0 0 75 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.929 63.3 162.2-124.0 162.4 -1.0 -3.2 17.8 55 112 A Y - 0 0 57 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.963 48.5 -75.1-162.1 155.4 2.2 -1.6 16.6 56 113 A Y - 0 0 2 -11,-2.7 2,-0.9 -2,-0.3 3,-0.1 -0.498 38.9-159.1 -57.8 117.8 4.8 0.8 17.9 57 114 A Q > - 0 0 63 -2,-0.5 3,-1.8 1,-0.2 4,-0.3 -0.803 6.0-171.0-101.3 97.5 3.5 4.4 17.9 58 115 A R G > S+ 0 0 42 -2,-0.9 3,-1.9 1,-0.3 6,-0.3 0.870 81.3 61.1 -56.6 -38.2 6.5 6.6 17.9 59 116 A Q G 3 S+ 0 0 135 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.612 100.2 55.2 -68.0 -15.5 4.5 9.8 18.6 60 117 A L G < S+ 0 0 91 -3,-1.8 2,-0.6 1,-0.1 -1,-0.3 0.336 91.1 88.9 -97.1 1.3 3.2 8.4 21.9 61 118 A S X - 0 0 10 -3,-1.9 3,-1.2 -4,-0.3 -36,-0.1 -0.905 56.1-168.7-103.9 110.0 6.7 7.8 23.2 62 119 A S T 3 S+ 0 0 106 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.681 89.6 53.7 -68.3 -15.0 8.3 10.8 25.0 63 120 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.440 80.3 117.5-102.9 -0.3 11.6 9.0 24.9 64 121 A Y < - 0 0 54 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.427 41.3-170.2 -67.6 140.4 11.8 8.3 21.1 65 122 A R E -H 86 0A 150 21,-2.3 21,-2.4 -2,-0.1 2,-0.3 -0.996 18.7-133.4-132.6 125.2 14.6 10.0 19.1 66 123 A D E -H 85 0A 47 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.615 7.7-160.3 -81.8 133.1 14.5 9.8 15.3 67 124 A L E - 0 0 76 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.478 28.8-134.9 -92.3 -1.9 17.8 8.8 13.6 68 125 A R E + 0 0 208 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.899 67.1 114.2 54.2 44.7 16.7 10.3 10.2 69 126 A K E - 0 0 127 15,-0.5 15,-3.5 2,-0.0 -2,-0.2 -0.982 55.4-144.6-149.8 126.8 17.9 7.2 8.3 70 127 A G E -H 83 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.487 10.1-163.4 -87.1 169.3 15.8 4.7 6.4 71 128 A V E -H 82 0A 10 11,-1.9 11,-2.4 -2,-0.2 2,-0.4 -0.979 2.0-165.7-149.1 141.1 16.6 0.9 6.2 72 129 A Y E -H 81 0A 150 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.987 2.7-166.3-137.3 125.5 15.2 -1.6 3.6 73 130 A V E -H 80 0A 10 7,-3.6 7,-2.1 -2,-0.4 2,-0.3 -0.884 4.4-162.4-120.6 101.6 15.4 -5.4 4.1 74 131 A P E -H 79 0A 56 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.611 8.1-169.6 -76.2 142.6 14.7 -7.7 1.1 75 132 A Y - 0 0 97 3,-3.3 -2,-0.0 -2,-0.3 0, 0.0 -0.812 42.7 -90.9-116.9 171.9 14.0 -11.4 1.8 76 133 A T S S+ 0 0 151 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.936 122.5 1.2 -47.3 -52.3 13.7 -14.3 -0.6 77 134 A Q S S+ 0 0 159 34,-0.1 2,-0.2 -3,-0.0 -1,-0.2 0.595 132.4 30.0-118.8 -2.9 10.0 -13.7 -1.0 78 135 A G - 0 0 12 33,-0.0 -3,-3.3 34,-0.0 2,-0.3 -0.652 58.1-150.6-130.9-169.7 9.2 -10.7 1.1 79 136 A K E -HI 74 110A 50 31,-2.0 31,-2.8 -5,-0.3 2,-0.3 -0.989 6.4-158.3-156.1 159.4 10.5 -7.5 2.5 80 137 A W E +HI 73 109A 4 -7,-2.1 -7,-3.6 -2,-0.3 2,-0.3 -0.988 15.8 177.8-128.4 152.2 10.3 -5.0 5.3 81 138 A E E +HI 72 108A 68 27,-2.2 26,-1.9 -2,-0.3 27,-1.5 -0.980 14.0 126.1-142.9 163.5 11.3 -1.3 5.3 82 139 A G E -HI 71 106A 5 -11,-2.4 -11,-1.9 -2,-0.3 2,-0.4 -0.970 48.2 -60.0 175.1-163.2 11.3 1.5 7.7 83 140 A E E -HI 70 105A 83 22,-2.0 22,-2.2 -2,-0.3 -13,-0.2 -0.924 39.7-130.5-120.2 129.3 12.8 4.3 9.7 84 141 A L E + I 0 104A 2 -15,-3.5 -17,-2.2 -2,-0.4 -16,-0.5 -0.473 40.9 138.2 -78.6 146.4 15.7 4.1 12.2 85 142 A G E -HI 66 103A 2 18,-1.5 18,-2.9 -19,-0.3 2,-0.3 -0.928 41.8-115.2-160.6-175.4 15.5 5.6 15.7 86 143 A T E +HI 65 102A 20 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.953 34.1 157.6-127.7 156.4 16.3 4.8 19.3 87 144 A D E - I 0 101A 0 14,-1.7 14,-2.4 -2,-0.3 2,-0.3 -0.937 47.6 -76.8-161.9 173.4 14.1 4.4 22.3 88 145 A L E - I 0 100A 52 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.648 48.8-171.2 -81.5 138.5 14.0 2.7 25.8 89 146 A V E +DI 24 99A 1 10,-3.2 10,-2.6 -2,-0.3 2,-0.3 -0.982 9.8 174.1-136.7 138.3 13.4 -1.0 25.6 90 147 A S E -D 23 0A 23 -67,-1.8 -67,-2.6 -2,-0.4 8,-0.1 -0.951 29.7-137.1-138.8 157.7 12.7 -3.5 28.4 91 148 A I > - 0 0 10 4,-0.5 3,-1.9 6,-0.5 6,-0.2 -0.945 17.4-158.3-113.3 101.4 11.9 -7.3 28.5 92 149 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.787 94.6 38.9 -50.3 -38.6 9.0 -7.5 31.2 93 150 A H T 3 S+ 0 0 90 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.317 115.5 58.8-107.8 47.4 9.8 -11.2 31.7 94 151 A G S < S- 0 0 2 -3,-1.9 80,-0.1 1,-0.3 -87,-0.0 -0.542 103.6 -18.7-140.3-148.4 13.6 -10.9 31.4 95 152 A P - 0 0 15 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.203 68.3-112.4 -63.2 150.7 16.4 -9.1 33.3 96 153 A N S S+ 0 0 149 -95,-0.2 2,-0.3 -6,-0.1 -6,-0.0 -0.409 79.2 109.5 -90.5 62.0 15.2 -6.1 35.3 97 154 A V - 0 0 47 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.899 55.6-146.7-132.7 158.5 16.9 -3.5 33.1 98 155 A T - 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