==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-JUN-12 2LU1 . COMPND 2 MOLECULE: SUBTILASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR Y.HE,Y.CHEN,B.RUAN,D.O'BROCHTA,P.BRYAN,J.ORBAN . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7076.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 61 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.1 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 . 0 0.0 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 . 0 0.0 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 . 8 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 3.4 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 1 0 1 0 0 0 0 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 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 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 26 A T 0 0 144 0, 0.0 2,-0.4 0, 0.0 63,-0.2 0.000 360.0 360.0 360.0 -49.9 -7.3 -16.4 -9.8 2 27 A S E -A 63 0A 36 61,-0.9 61,-1.2 2,-0.0 2,-0.4 -0.923 360.0-171.1-116.4 138.6 -8.5 -13.5 -7.7 3 28 A K E +A 62 0A 138 -2,-0.4 2,-0.3 59,-0.2 61,-0.0 -0.992 5.4 176.9-131.4 133.9 -7.9 -9.8 -8.2 4 29 A Q E -A 61 0A 93 57,-1.4 57,-1.8 -2,-0.4 2,-0.4 -0.991 6.8-168.2-137.7 143.6 -8.7 -6.9 -6.0 5 30 A E E -A 60 0A 87 -2,-0.3 2,-0.6 55,-0.3 55,-0.2 -0.996 11.3-149.8-135.4 137.2 -8.1 -3.1 -6.2 6 31 A L E -A 59 0A 13 53,-0.9 2,-1.4 -2,-0.4 53,-1.4 -0.910 14.5-142.3-109.8 112.0 -8.4 -0.4 -3.6 7 32 A I E -A 58 0A 126 -2,-0.6 51,-0.2 51,-0.2 2,-0.1 -0.559 28.2-169.4 -74.3 92.6 -9.3 3.1 -5.0 8 33 A L E -A 57 0A 9 -2,-1.4 49,-1.4 49,-0.9 2,-0.3 -0.306 6.9-160.5 -78.8 166.1 -7.2 5.3 -2.7 9 34 A V + 0 0 42 71,-0.2 2,-0.2 47,-0.2 47,-0.1 -0.908 14.8 164.1-154.7 122.3 -7.5 9.1 -2.6 10 35 A L - 0 0 29 -2,-0.3 2,-0.3 45,-0.3 74,-0.1 -0.442 33.6 -95.4-120.8-166.0 -5.0 11.7 -1.3 11 36 A K - 0 0 108 -2,-0.2 3,-0.2 45,-0.0 44,-0.1 -0.788 14.7-133.2-116.8 161.0 -4.5 15.5 -1.6 12 37 A G S S+ 0 0 67 -2,-0.3 42,-0.0 1,-0.2 -1,-0.0 -0.070 76.5 105.8-102.7 33.5 -2.4 17.6 -3.8 13 38 A E + 0 0 151 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.064 61.4 92.9-100.9 32.0 -1.0 19.8 -1.0 14 39 A L + 0 0 56 -3,-0.2 3,-0.1 1,-0.1 4,-0.1 -0.953 38.4 170.8-127.4 146.5 2.4 18.1 -1.2 15 40 A D + 0 0 159 -2,-0.3 2,-0.1 1,-0.2 3,-0.1 -0.081 69.8 51.3-143.8 35.7 5.6 19.0 -3.1 16 41 A L S S- 0 0 142 1,-0.4 -1,-0.2 0, 0.0 0, 0.0 -0.503 111.4 -22.8-176.5 99.7 8.2 16.6 -1.7 17 42 A H - 0 0 152 -2,-0.1 2,-0.6 1,-0.1 -1,-0.4 0.707 67.9-117.6 63.1 126.0 7.9 12.9 -1.3 18 43 A S > - 0 0 57 1,-0.1 4,-1.0 -3,-0.1 3,-0.3 -0.855 12.4-159.0-100.2 121.0 4.4 11.3 -1.2 19 44 A K H > S+ 0 0 114 -2,-0.6 4,-1.7 1,-0.2 5,-0.1 0.711 85.3 76.9 -67.6 -20.1 3.4 9.5 2.0 20 45 A N H >> S+ 0 0 4 2,-0.2 4,-1.5 1,-0.2 3,-0.7 0.964 96.7 41.6 -54.2 -59.3 0.8 7.7 -0.0 21 46 A M H 3> S+ 0 0 73 -3,-0.3 4,-1.9 1,-0.3 -1,-0.2 0.883 114.6 53.1 -57.0 -40.1 3.2 5.3 -1.7 22 47 A K H 3X S+ 0 0 129 -4,-1.0 4,-1.6 1,-0.2 -1,-0.3 0.770 104.2 58.0 -66.8 -25.8 5.1 4.9 1.6 23 48 A N H S+ 0 0 10 -4,-1.5 4,-3.1 2,-0.2 5,-0.5 0.912 112.6 48.8 -71.1 -43.9 1.1 1.0 0.9 25 50 A I H X5S+ 0 0 79 -4,-1.9 4,-1.0 1,-0.2 5,-0.3 0.872 112.6 48.9 -63.7 -37.5 4.7 -0.3 1.2 26 51 A N H X5S+ 0 0 91 -4,-1.6 4,-1.1 -5,-0.2 -1,-0.2 0.831 124.2 31.1 -71.3 -33.0 4.4 -0.1 5.0 27 52 A N H X5S+ 0 0 19 -4,-1.5 4,-4.2 2,-0.2 5,-0.5 0.933 117.3 50.8 -88.7 -61.0 1.1 -1.9 5.0 28 53 A A H X5S+ 0 0 14 -4,-3.1 4,-1.2 1,-0.2 -3,-0.2 0.813 121.6 39.3 -47.2 -32.7 1.2 -4.2 2.0 29 54 A K H XX S+ 0 0 72 -4,-1.2 3,-1.6 -5,-0.5 4,-1.4 0.966 113.0 41.4 -50.0 -64.2 2.1 -9.7 4.1 33 58 A E H 3X S+ 0 0 97 -4,-2.3 4,-3.4 1,-0.3 5,-0.4 0.797 104.6 70.1 -55.8 -29.3 4.6 -10.8 6.8 34 59 A K H 3X S+ 0 0 58 -4,-1.3 4,-2.1 -5,-0.3 5,-0.4 0.867 103.4 41.8 -57.2 -36.8 1.7 -10.6 9.3 35 60 A Y H -B 56 0A 48 5,-1.0 5,-1.4 -2,-0.5 4,-0.2 -0.730 68.1 -44.3-102.4 84.7 -2.8 7.0 -11.0 52 77 A T T > 5 - 0 0 82 -2,-1.0 3,-1.4 3,-0.2 -1,-0.3 0.647 57.0-114.6 64.0 130.3 -1.7 10.6 -11.8 53 78 A P T 3 5S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.688 117.9 46.7 -67.9 -17.7 -0.3 12.8 -9.0 54 79 A I T 3 5S+ 0 0 153 2,-0.1 -2,-0.1 -42,-0.0 -42,-0.1 -0.083 117.8 39.3-114.8 32.7 -3.3 15.1 -9.6 55 80 A N T < 5S- 0 0 86 -3,-1.4 2,-0.3 -4,-0.2 -45,-0.3 0.063 103.1 -45.8-139.3-109.0 -6.0 12.4 -9.7 56 81 A F E < - B 0 51A 107 -5,-1.4 -5,-1.0 -47,-0.1 2,-0.3 -0.889 46.6-104.1-137.1 168.2 -6.4 9.3 -7.6 57 82 A L E -AB 8 50A 22 -49,-1.4 -49,-0.9 -2,-0.3 2,-0.6 -0.730 24.2-148.9 -95.5 142.3 -4.3 6.3 -6.3 58 83 A C E -AB 7 49A 26 -9,-1.9 -9,-1.8 -2,-0.3 2,-0.4 -0.892 13.7-173.0-116.3 104.2 -4.6 2.9 -7.9 59 84 A I E -AB 6 48A 9 -53,-1.4 -53,-0.9 -2,-0.6 2,-0.4 -0.803 3.1-172.8 -97.4 132.3 -4.0 -0.1 -5.5 60 85 A F E -AB 5 47A 70 -13,-0.7 -13,-0.5 -2,-0.4 -55,-0.3 -0.817 1.7-176.1-128.7 92.9 -3.9 -3.6 -7.0 61 86 A I E -A 4 0A 7 -57,-1.8 -57,-1.4 -2,-0.4 2,-0.6 -0.781 13.3-155.9 -91.5 104.9 -3.7 -6.4 -4.4 62 87 A P E +A 3 0A 41 0, 0.0 -17,-1.7 0, 0.0 2,-0.4 -0.716 22.5 166.2 -85.1 116.0 -3.3 -9.7 -6.3 63 88 A T E -A 2 0A 12 -61,-1.2 -61,-0.9 -2,-0.6 -19,-0.1 -0.984 38.5-148.8-133.3 143.0 -4.6 -12.7 -4.2 64 89 A L - 0 0 83 -2,-0.4 -20,-0.1 -63,-0.2 -1,-0.1 0.804 40.3-150.4 -76.0 -30.4 -5.4 -16.3 -5.1 65 90 A F + 0 0 97 -22,-0.6 -21,-0.1 -63,-0.1 -63,-0.0 0.657 53.0 113.1 63.1 131.2 -8.1 -16.4 -2.4 66 91 A D S S+ 0 0 131 -23,-0.1 -1,-0.0 0, 0.0 -3,-0.0 -0.002 86.1 29.4 168.3 -41.4 -8.9 -19.7 -0.7 67 92 A M S S+ 0 0 118 -24,-0.3 -24,-0.1 1,-0.0 -2,-0.0 -0.106 98.4 83.7-132.0 34.8 -7.9 -19.4 2.9 68 93 A N > - 0 0 11 -26,-0.1 3,-0.5 -25,-0.0 -1,-0.0 0.743 64.7-160.6-105.2 -36.2 -8.4 -15.7 3.5 69 94 A N T 3 - 0 0 141 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.779 69.9 -68.5 57.5 26.8 -12.1 -15.5 4.3 70 95 A M T 3 S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.957 104.6 125.9 57.7 54.7 -11.9 -11.8 3.4 71 96 A D < + 0 0 100 -3,-0.5 -1,-0.1 2,-0.1 -2,-0.1 0.035 57.1 65.0-128.6 24.2 -9.8 -10.9 6.5 72 97 A L S >> S+ 0 0 14 2,-0.1 4,-0.8 3,-0.0 3,-0.8 0.607 87.2 64.4-117.4 -25.4 -6.9 -9.2 4.8 73 98 A L H 3> S+ 0 0 58 1,-0.2 4,-3.7 2,-0.2 5,-0.3 0.616 80.9 85.6 -75.2 -12.5 -8.6 -6.1 3.3 74 99 A K H 3> S+ 0 0 99 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.878 97.0 37.9 -55.6 -40.0 -9.4 -4.9 6.8 75 100 A Q H <> S+ 0 0 30 -3,-0.8 4,-3.2 2,-0.2 5,-0.2 0.864 117.5 49.8 -79.9 -38.5 -6.0 -3.3 7.0 76 101 A A H X S+ 0 0 20 -4,-0.8 4,-1.8 1,-0.2 5,-0.3 0.900 113.4 46.0 -66.5 -41.4 -6.0 -2.1 3.4 77 102 A L H X S+ 0 0 93 -4,-3.7 4,-1.2 2,-0.2 -1,-0.2 0.762 117.4 45.7 -72.1 -25.8 -9.4 -0.6 3.8 78 103 A L H X S+ 0 0 95 -4,-0.8 4,-3.0 -5,-0.3 5,-0.3 0.896 110.4 50.6 -83.2 -45.4 -8.4 1.0 7.1 79 104 A I H X S+ 0 0 38 -4,-3.2 4,-1.1 1,-0.2 -2,-0.2 0.915 118.5 38.6 -59.6 -45.3 -5.0 2.4 6.0 80 105 A L H X S+ 0 0 27 -4,-1.8 4,-1.5 -5,-0.2 -71,-0.2 0.916 118.3 48.8 -72.4 -44.2 -6.5 4.1 2.9 81 106 A H H >X S+ 0 0 91 -4,-1.2 4,-1.5 -5,-0.3 3,-0.7 0.970 112.2 46.3 -59.5 -57.4 -9.7 5.2 4.7 82 107 A N H 3X>S+ 0 0 78 -4,-3.0 4,-1.2 1,-0.3 5,-0.8 0.826 106.5 63.1 -55.2 -32.3 -7.9 6.7 7.7 83 108 A D H 3<5S+ 0 0 12 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.913 118.3 24.8 -59.7 -44.5 -5.5 8.3 5.2 84 109 A L H <<5S+ 0 0 97 -4,-1.5 -1,-0.2 -3,-0.7 -2,-0.2 0.405 116.8 70.5 -99.8 -1.0 -8.4 10.4 3.7 85 110 A H H <5S- 0 0 124 -4,-1.5 -3,-0.2 -5,-0.2 -2,-0.2 0.978 120.5 -4.4 -78.4 -72.2 -10.5 10.2 6.9 86 111 A E T <5S- 0 0 150 -4,-1.2 -3,-0.1 -5,-0.1 -4,-0.1 0.944 99.7-103.1 -87.2 -64.8 -8.8 12.4 9.4 87 112 A Y < - 0 0 110 -5,-0.8 -2,-0.0 1,-0.0 -1,-0.0 -0.165 32.9-173.4 172.6 -63.4 -5.6 13.6 7.7 88 113 A V 0 0 88 1,-0.2 -5,-0.0 -4,-0.1 -4,-0.0 0.853 360.0 360.0 44.3 42.8 -2.4 11.7 8.9 89 114 A E 0 0 100 -3,-0.0 -1,-0.2 -70,-0.0 -6,-0.0 -0.745 360.0 360.0-116.9 360.0 -0.4 14.1 6.8