==== 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 01-SEP-09 3IVH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.PAN . 379 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 45 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 . 1 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 59 A S 0 0 77 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 155.4 18.1 -3.7 -9.5 2 60 A F > - 0 0 85 1,-0.1 3,-1.4 176,-0.1 4,-0.4 -0.798 360.0-137.4-178.0 134.0 14.6 -4.1 -11.0 3 61 A V G > S+ 0 0 118 1,-0.2 3,-1.0 -2,-0.2 -1,-0.1 0.801 106.4 64.6 -58.6 -31.5 11.4 -2.2 -11.6 4 62 A E G 3 S+ 0 0 129 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.584 96.0 56.8 -71.4 -13.9 9.5 -5.3 -10.4 5 63 A M G X S+ 0 0 5 -3,-1.4 3,-1.4 168,-0.0 169,-0.6 0.550 79.1 113.8 -93.6 -10.3 10.9 -4.9 -6.9 6 64 A V T < S+ 0 0 58 -3,-1.0 167,-0.1 -4,-0.4 -3,-0.0 -0.382 85.8 9.7 -64.4 137.7 9.6 -1.3 -6.4 7 65 A D T 3 S+ 0 0 117 149,-0.1 -1,-0.3 1,-0.1 166,-0.2 0.737 83.2 136.3 64.6 27.3 7.0 -1.1 -3.7 8 66 A N < + 0 0 18 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.388 52.9 79.0 -84.4 5.0 7.6 -4.6 -2.5 9 67 A L E +AB 19 172A 4 163,-2.3 163,-1.5 10,-0.1 2,-0.3 -0.902 53.5 168.2-113.4 146.1 7.5 -3.5 1.2 10 68 A R E +AB 18 171A 135 8,-1.9 8,-3.4 -2,-0.4 2,-0.3 -0.923 7.5 142.4-144.7 163.5 4.4 -2.7 3.2 11 69 A G E -AB 17 170A 1 159,-1.4 159,-2.6 -2,-0.3 2,-0.4 -0.980 44.7 -95.9 178.4 178.6 3.7 -2.1 6.9 12 70 A K E > - B 0 169A 51 4,-0.6 3,-2.7 -2,-0.3 157,-0.2 -0.945 58.0 -87.8-114.6 139.0 1.8 -0.3 9.6 13 71 A S T 3 S+ 0 0 10 155,-2.7 146,-0.0 -2,-0.4 219,-0.0 -0.196 114.0 9.9 -48.3 127.4 3.4 2.8 11.2 14 72 A G T 3 S+ 0 0 28 218,-0.1 -1,-0.3 1,-0.0 218,-0.2 0.300 112.6 84.8 83.9 -5.6 5.6 1.7 14.2 15 73 A Q S < S- 0 0 36 -3,-2.7 -2,-0.1 1,-0.3 98,-0.1 0.050 94.0-109.0-120.2 25.8 5.3 -2.0 13.3 16 74 A G - 0 0 11 -5,-0.1 -4,-0.6 -4,-0.1 2,-0.4 0.036 32.6 -78.4 78.0 175.3 8.1 -2.4 10.8 17 75 A Y E -A 11 0A 8 17,-0.3 17,-2.8 212,-0.3 2,-0.3 -0.937 43.8-163.2-115.2 137.8 8.2 -3.1 7.0 18 76 A Y E -AC 10 33A 8 -8,-3.4 -8,-1.9 -2,-0.4 2,-0.3 -0.899 9.8-154.1-128.1 152.5 7.6 -6.5 5.6 19 77 A V E -AC 9 32A 1 13,-2.3 13,-3.0 -2,-0.3 2,-0.3 -0.912 29.7-109.7-119.7 144.9 8.2 -8.3 2.2 20 78 A E E + C 0 31A 70 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.618 44.7 170.2 -75.6 131.9 6.2 -11.2 0.9 21 79 A M E - C 0 30A 1 9,-2.9 9,-2.5 -2,-0.3 2,-0.4 -0.882 24.7-138.5-133.8 166.0 8.2 -14.5 0.8 22 80 A T E -DC 89 29A 18 67,-2.3 67,-1.7 -2,-0.3 2,-0.4 -0.964 14.3-169.0-124.1 146.8 7.5 -18.2 0.2 23 81 A V E > +DC 88 28A 1 5,-1.4 5,-2.2 -2,-0.4 65,-0.2 -0.995 47.6 1.3-133.1 140.7 8.9 -21.1 2.1 24 82 A G T 5S- 0 0 6 63,-1.9 36,-0.1 -2,-0.4 4,-0.1 -0.078 89.9 -43.5 81.9 179.6 8.7 -24.8 1.2 25 83 A S T 5S+ 0 0 30 2,-0.1 36,-2.3 1,-0.1 37,-0.3 -0.978 130.3 31.4-136.3 115.8 7.2 -26.9 -1.6 26 84 A P T 5S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.605 120.1-101.7 -67.8 162.7 4.6 -26.1 -2.6 27 85 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.323 31.1-154.1 -61.0 128.4 5.3 -22.5 -1.7 28 86 A Q E < -C 23 0A 31 -5,-2.2 -5,-1.4 -4,-0.1 2,-0.4 -0.928 18.0-132.3-104.2 117.8 3.7 -21.2 1.5 29 87 A T E +C 22 0A 59 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.583 34.4 163.4 -77.6 128.5 3.1 -17.5 1.5 30 88 A L E -C 21 0A 2 -9,-2.5 -9,-2.9 -2,-0.4 2,-0.5 -0.981 36.1-126.8-140.3 147.7 4.2 -15.4 4.5 31 89 A N E -C 20 0A 16 -2,-0.3 88,-3.0 -11,-0.2 89,-1.1 -0.866 31.5-160.8 -94.9 128.1 4.9 -11.7 5.2 32 90 A I E -Ce 19 120A 1 -13,-3.0 -13,-2.3 -2,-0.5 89,-0.3 -0.937 16.8-125.6-123.1 121.9 8.3 -11.2 6.6 33 91 A L E -Ce 18 121A 13 87,-2.9 89,-3.5 -2,-0.5 2,-0.8 -0.365 25.2-131.1 -61.3 131.6 9.7 -8.2 8.6 34 92 A V E - e 0 122A 3 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.795 32.6-180.0 -92.1 108.5 12.8 -6.8 7.0 35 93 A D E > + e 0 123A 8 87,-2.5 89,-2.5 -2,-0.8 3,-1.0 -0.875 27.6 174.6-121.6 104.8 15.4 -6.3 9.8 36 94 A T T 3 S+ 0 0 0 -2,-0.5 163,-0.5 1,-0.2 191,-0.2 0.501 81.2 71.6 -81.4 -1.7 18.9 -5.0 9.3 37 95 A G T 3 S+ 0 0 13 161,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.219 102.7 34.2 -95.8 11.5 19.3 -5.1 13.1 38 96 A S < - 0 0 12 -3,-1.0 87,-2.9 84,-0.1 92,-0.1 -0.946 62.1-142.8-155.9 172.6 19.5 -8.9 13.4 39 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.317 63.2 98.7-130.2 9.0 20.7 -12.0 11.5 40 98 A N - 0 0 4 89,-0.1 83,-1.2 98,-0.1 2,-0.6 -0.835 57.4-145.8-103.3 137.7 18.2 -14.8 11.9 41 99 A F E +F 122 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.905 36.2 167.1 -96.4 118.7 15.5 -15.8 9.4 42 100 A A E -Fg 121 103A 0 79,-2.5 79,-3.0 -2,-0.6 2,-0.4 -0.997 18.9-173.3-141.2 142.9 12.5 -16.9 11.5 43 101 A V E -Fg 120 104A 0 60,-2.3 62,-2.6 -2,-0.3 77,-0.3 -0.996 37.4-101.4-137.5 138.7 8.8 -17.7 10.9 44 102 A G E + g 0 105A 0 75,-3.1 11,-2.5 -2,-0.4 62,-0.1 -0.342 40.9 173.9 -50.9 132.2 5.9 -18.5 13.1 45 103 A A + 0 0 8 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.097 57.5 43.6-134.5 21.9 5.5 -22.2 12.7 46 104 A A S S- 0 0 27 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.961 99.1 -69.4-162.7 151.2 2.8 -23.0 15.3 47 105 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.041 50.0 167.0 -51.0 139.9 -0.5 -21.4 16.3 48 106 A H > - 0 0 48 3,-0.4 3,-1.6 -4,-0.1 5,-0.0 -0.965 44.3-117.9-149.7 144.0 -0.5 -18.0 18.0 49 107 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.781 115.2 46.7 -56.6 -30.6 -3.5 -15.7 18.7 50 108 A F T 3 S+ 0 0 84 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.339 98.3 85.1 -93.8 2.5 -1.9 -12.8 16.6 51 109 A L < - 0 0 16 -3,-1.6 -3,-0.4 1,-0.1 3,-0.1 -0.924 48.7-177.2-106.8 129.9 -1.0 -15.2 13.6 52 110 A H S S+ 0 0 167 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.522 78.0 9.2 -98.7 -11.9 -3.6 -15.9 11.0 53 111 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.964 68.5-178.2-158.1 164.0 -1.2 -18.3 9.2 54 112 A Y - 0 0 69 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.988 38.8 -73.7-164.1 162.6 2.2 -19.9 9.7 55 113 A Y - 0 0 2 -11,-2.5 2,-0.7 -2,-0.3 -31,-0.1 -0.478 37.0-164.5 -65.9 117.9 4.9 -22.2 8.3 56 114 A Q > - 0 0 59 -2,-0.3 3,-1.1 1,-0.1 4,-0.2 -0.891 3.9-171.2-108.3 98.2 3.8 -25.9 8.3 57 115 A R G > S+ 0 0 40 -2,-0.7 3,-1.5 1,-0.2 6,-0.3 0.805 81.9 63.7 -59.3 -33.7 6.9 -28.0 7.8 58 116 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.2 3,-0.0 5,-0.0 0.778 98.3 56.1 -63.1 -28.2 5.0 -31.2 7.4 59 117 A L G < S+ 0 0 98 -3,-1.1 2,-0.5 2,-0.0 -1,-0.3 0.475 92.5 88.0 -82.1 -4.2 3.3 -29.8 4.2 60 118 A S X - 0 0 11 -3,-1.5 3,-0.6 -4,-0.2 -36,-0.1 -0.880 54.9-167.5-105.3 123.3 6.8 -29.1 2.6 61 119 A S T 3 S+ 0 0 102 -36,-2.3 -1,-0.1 -2,-0.5 -4,-0.0 0.688 91.7 52.5 -76.1 -20.8 8.5 -31.9 0.6 62 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.382 82.3 118.2 -98.8 2.3 11.8 -29.9 0.5 63 121 A Y < - 0 0 54 -3,-0.6 2,-0.3 -6,-0.3 23,-0.2 -0.371 41.8-169.9 -69.7 148.5 12.0 -29.4 4.3 64 122 A R E -H 85 0A 147 21,-1.5 21,-1.9 -2,-0.1 2,-0.3 -0.960 19.4-130.8-143.9 121.2 14.9 -30.8 6.3 65 123 A D E -H 84 0A 86 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.540 11.6-167.0 -74.7 130.9 15.2 -31.0 10.1 66 124 A L E - 0 0 76 17,-1.8 18,-0.2 -2,-0.3 -1,-0.1 0.450 31.3-135.4 -93.6 -3.1 18.5 -29.7 11.4 67 125 A R E + 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.915 62.9 119.2 47.0 56.9 17.7 -31.3 14.8 68 126 A K E - 0 0 107 15,-0.4 15,-2.6 2,-0.0 -2,-0.2 -0.987 58.2-131.2-152.5 135.8 18.8 -28.1 16.7 69 127 A G E -H 82 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.473 23.4-172.2 -84.4 159.2 17.1 -25.6 19.0 70 128 A V E -H 81 0A 10 11,-1.6 11,-3.0 -2,-0.1 2,-0.3 -0.978 7.6-176.6-155.8 141.6 17.4 -21.9 18.6 71 129 A Y E -H 80 0A 87 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 2.6-172.4-144.7 134.4 16.4 -18.8 20.7 72 130 A V E -H 79 0A 11 7,-2.0 7,-1.6 -2,-0.3 2,-0.5 -0.977 5.8-164.2-132.1 121.2 16.6 -15.0 20.0 73 131 A P E -H 78 0A 52 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.917 14.0-174.2-100.4 125.3 15.8 -12.2 22.5 74 132 A Y - 0 0 58 3,-2.7 -36,-0.0 -2,-0.5 37,-0.0 -0.067 54.4 -60.7 -96.0-159.6 15.3 -8.8 20.9 75 133 A T S S- 0 0 119 1,-0.1 3,-0.1 -2,-0.1 156,-0.0 0.927 122.3 -26.9 -53.5 -50.4 14.8 -5.4 22.7 76 134 A Q S S+ 0 0 132 34,-0.1 2,-0.2 35,-0.0 -1,-0.1 0.501 124.6 79.0-139.2 -19.5 11.6 -6.7 24.4 77 135 A G + 0 0 9 34,-0.1 -3,-2.7 31,-0.0 2,-0.3 -0.498 55.8 176.5 -86.6 161.4 10.1 -9.4 22.1 78 136 A K E -HI 73 109A 89 31,-1.7 31,-2.5 -5,-0.2 2,-0.3 -0.985 11.7-169.6-160.7 156.5 11.5 -13.0 22.0 79 137 A W E -HI 72 108A 0 -7,-1.6 -7,-2.0 -2,-0.3 2,-0.4 -0.989 12.5-148.4-148.2 158.3 11.0 -16.4 20.4 80 138 A E E +HI 71 107A 81 27,-2.7 26,-2.1 -2,-0.3 27,-1.8 -0.961 32.8 154.2-123.1 142.6 12.1 -20.1 20.7 81 139 A G E -HI 70 105A 7 -11,-3.0 -11,-1.6 -2,-0.4 2,-0.4 -0.838 40.2 -99.8-154.0-170.7 12.3 -22.4 17.7 82 140 A E E -HI 69 104A 86 22,-1.4 22,-2.4 -2,-0.2 -13,-0.2 -0.990 35.7-127.9-129.6 124.8 13.6 -25.3 15.7 83 141 A L E + I 0 103A 2 -15,-2.6 -17,-1.8 -2,-0.4 -16,-0.5 -0.362 41.2 137.7 -74.1 152.2 16.2 -25.1 13.0 84 142 A G E -HI 65 102A 2 18,-0.9 18,-2.8 -19,-0.2 2,-0.3 -0.950 41.4-113.8-173.1 174.4 15.8 -26.5 9.5 85 143 A T E +HI 64 101A 18 -21,-1.9 -21,-1.5 -2,-0.3 2,-0.3 -0.931 34.7 156.4-124.9 152.3 16.4 -25.7 5.9 86 144 A D E - I 0 100A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.4 -0.968 47.4 -79.2-162.3 168.1 13.9 -25.2 3.0 87 145 A L E - I 0 99A 49 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.629 48.8-170.8 -78.4 131.8 13.5 -23.5 -0.3 88 146 A V E +DI 23 98A 1 10,-2.8 10,-2.4 -2,-0.4 2,-0.3 -0.969 9.6 175.6-131.0 140.0 12.8 -19.8 -0.1 89 147 A S E -D 22 0A 26 -67,-1.7 -67,-2.3 -2,-0.4 8,-0.1 -0.929 26.8-143.1-137.5 161.8 11.8 -17.2 -2.6 90 148 A I > - 0 0 7 6,-0.5 3,-2.2 4,-0.5 6,-0.2 -0.945 15.6-158.7-124.7 97.4 10.9 -13.5 -2.7 91 149 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.841 94.5 37.7 -49.6 -38.0 8.2 -13.3 -5.4 92 150 A H T 3 S+ 0 0 93 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.156 114.9 64.3-107.0 36.1 8.8 -9.5 -5.8 93 151 A G S < S- 0 0 7 -3,-2.2 -89,-0.1 1,-0.4 82,-0.0 -0.260 105.2 -22.8-126.5-145.8 12.6 -9.8 -5.3 94 152 A P - 0 0 18 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.355 65.9-111.6 -68.9 153.2 15.2 -11.5 -7.5 95 153 A N S S+ 0 0 163 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.442 83.7 96.3 -85.1 64.5 14.0 -14.4 -9.8 96 154 A V - 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