==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAY-11 3S45 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 2; . AUTHOR Y.-F.TIE,Y.-F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10060.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 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 . 2 2 3 0 0 2 2 0 2 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 0 1 0 0 0 2 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 1 A P 0 0 85 0, 0.0 198,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 121.8 17.7 2.9 -3.1 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.995 360.0-160.2-135.7 127.2 21.2 3.4 -1.7 3 3 A F E -A 197 0A 39 194,-3.0 194,-1.9 -2,-0.4 5,-0.0 -0.928 1.7-164.8-108.9 115.4 22.2 6.2 0.7 4 4 A S - 0 0 61 -2,-0.6 -1,-0.1 192,-0.2 190,-0.1 0.482 30.2-131.5 -83.8 -0.7 26.0 6.8 0.7 5 5 A L S S+ 0 0 3 2,-0.1 186,-0.2 1,-0.1 -1,-0.1 0.504 73.3 121.1 70.0 4.1 25.9 8.8 3.9 6 6 A W S S+ 0 0 182 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.844 88.0 24.8 -66.6 -30.2 28.0 11.7 2.6 7 7 A K S S- 0 0 151 180,-0.0 -2,-0.1 3,-0.0 0, 0.0 -0.802 114.1 -75.2-118.0 168.5 25.0 13.8 3.5 8 8 A R - 0 0 116 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.508 48.0-120.7 -60.6 130.5 22.2 13.1 6.1 9 9 A P + 0 0 2 0, 0.0 15,-2.6 0, 0.0 2,-0.5 -0.553 53.3 160.5 -77.5 89.3 20.0 10.4 4.7 10 10 A V E +D 23 0B 53 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.923 10.3 168.0-117.9 130.2 16.8 12.4 4.8 11 11 A V E -D 22 0B 26 11,-2.6 11,-3.3 -2,-0.5 2,-0.5 -0.858 37.7 -96.1-134.6 171.9 13.6 11.7 2.8 12 12 A T E +D 21 0B 67 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.769 41.1 179.4 -88.8 130.1 10.0 12.7 2.6 13 13 A A E -DE 20 66B 0 7,-3.0 7,-2.7 -2,-0.5 2,-0.5 -0.839 23.1-137.7-121.5 161.4 7.5 10.5 4.4 14 14 A Y E -DE 19 65B 102 51,-2.3 51,-1.9 -2,-0.3 2,-0.6 -0.978 17.6-170.1-118.2 121.4 3.7 10.7 4.7 15 15 A I E > S-DE 18 64B 0 3,-3.2 3,-2.6 -2,-0.5 49,-0.2 -0.953 81.3 -16.4-115.6 120.1 2.4 10.0 8.2 16 16 A E T 3 S- 0 0 99 47,-2.1 -1,-0.2 -2,-0.6 48,-0.1 0.869 131.9 -56.5 51.5 37.3 -1.4 9.6 8.4 17 17 A G T 3 S+ 0 0 44 46,-0.3 -1,-0.3 1,-0.2 47,-0.1 0.399 113.7 123.7 73.6 3.6 -1.1 11.4 5.0 18 18 A Q E < -D 15 0B 77 -3,-2.6 -3,-3.2 1,-0.0 2,-0.2 -0.877 62.6-124.3-101.1 127.5 0.8 14.3 6.4 19 19 A P E +D 14 0B 85 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.419 36.8 166.5 -74.5 132.1 4.2 15.0 4.8 20 20 A V E -D 13 0B 16 -7,-2.7 -7,-3.0 -2,-0.2 2,-0.4 -1.000 35.9-123.0-140.3 142.9 7.2 15.1 7.1 21 21 A E E -D 12 0B 103 -2,-0.3 2,-0.4 -9,-0.2 62,-0.3 -0.737 38.0-167.1 -83.6 135.1 10.9 15.1 6.4 22 22 A V E -D 11 0B 0 -11,-3.3 -11,-2.6 -2,-0.4 2,-0.5 -0.964 21.7-134.0-131.4 147.2 12.6 12.2 8.2 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.0 -2,-0.4 2,-0.9 -0.792 21.3-135.8 -94.2 125.4 16.1 11.1 9.0 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.732 33.9-175.2 -84.0 108.2 16.8 7.4 8.4 25 25 A D > - 0 0 13 60,-3.0 3,-1.5 -2,-0.9 62,-0.3 -0.860 31.8-178.1-124.8 107.1 18.6 6.4 11.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.694 87.1 65.3 -71.3 -15.5 20.3 3.1 12.3 27 27 A G T 3 S+ 0 0 17 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.444 89.5 79.6 -86.0 -2.1 21.3 4.4 15.8 28 28 A A < - 0 0 18 -3,-1.5 59,-2.9 1,-0.1 60,-0.2 -0.923 60.5-161.7-108.2 127.7 17.6 4.7 16.9 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.900 79.9 22.5 -67.2 -37.4 15.6 1.7 18.0 30 30 A D S S- 0 0 52 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.546 84.3-102.6-122.9 179.3 12.3 3.5 17.5 31 31 A S - 0 0 1 43,-0.3 45,-2.5 54,-0.2 2,-0.4 -0.881 28.8-176.2-117.3 138.2 10.9 6.4 15.5 32 32 A I E +gH 76 84B 13 52,-2.0 52,-3.3 -2,-0.4 2,-0.3 -0.990 2.5 178.4-138.8 132.1 10.0 9.8 16.8 33 33 A V E -g 77 0B 0 43,-2.1 45,-1.4 -2,-0.4 2,-0.3 -0.956 10.6-154.7-134.3 146.6 8.4 12.8 15.0 34 34 A A + 0 0 26 -2,-0.3 45,-0.1 43,-0.2 3,-0.1 -0.728 68.7 40.0-112.3 164.7 7.4 16.3 16.0 35 35 A G S S+ 0 0 86 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.553 91.5 96.4 75.6 9.6 4.8 18.7 14.7 36 36 A I - 0 0 18 -3,-0.2 2,-0.5 42,-0.1 -1,-0.2 -0.967 62.4-142.5-128.8 149.0 2.1 16.1 14.1 37 37 A E + 0 0 130 -2,-0.4 -3,-0.0 1,-0.1 0, 0.0 -0.923 16.6 177.7-108.6 124.4 -0.8 15.1 16.4 38 38 A L - 0 0 20 -2,-0.5 3,-0.3 1,-0.3 2,-0.2 0.397 43.8-118.3-111.6 4.9 -1.8 11.5 16.5 39 39 A G - 0 0 26 1,-0.2 -1,-0.3 20,-0.0 0, 0.0 -0.519 39.1 -47.5 105.1-166.4 -4.6 11.7 19.0 40 40 A N S S+ 0 0 146 -2,-0.2 2,-1.1 1,-0.1 -1,-0.2 0.460 100.9 86.8 -95.1 -5.3 -5.5 10.4 22.5 41 41 A N + 0 0 151 -3,-0.3 19,-0.3 2,-0.0 2,-0.3 -0.723 64.8 109.3-103.1 92.7 -4.7 6.7 22.3 42 42 A Y - 0 0 86 -2,-1.1 17,-0.2 17,-0.1 34,-0.1 -0.842 62.8-120.9-143.2 176.3 -1.1 6.4 23.2 43 43 A S E -I 58 0B 52 15,-1.5 15,-2.6 -2,-0.3 2,-0.2 -0.999 32.9-124.2-125.7 124.6 1.3 5.2 25.9 44 44 A P E +I 57 0B 94 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.541 38.0 172.2 -73.7 134.1 3.6 7.8 27.5 45 45 A K E -I 56 0B 64 11,-2.2 11,-3.4 -2,-0.2 2,-0.4 -0.901 27.6-133.3-135.6 158.4 7.3 6.9 27.4 46 46 A I E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.986 20.9-169.4-115.3 129.4 10.6 8.6 28.1 47 47 A V E -I 54 0B 16 7,-2.5 7,-2.4 -2,-0.4 2,-0.4 -0.911 3.8-158.2-115.4 149.6 13.5 8.4 25.7 48 48 A G E +I 53 0B 46 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.920 24.8 133.8-125.0 150.5 17.1 9.5 26.3 49 49 A G E > -I 52 0B 24 3,-2.9 3,-1.5 -2,-0.4 2,-0.3 -0.759 62.5 -20.9-158.1-152.5 20.0 10.4 24.0 50 50 A I T 3 S+ 0 0 22 1,-0.3 101,-2.7 -2,-0.2 102,-0.8 -0.548 128.6 19.5 -72.5 131.0 22.7 13.1 23.8 51 51 A G T 3 S- 0 0 31 128,-0.4 2,-0.3 -2,-0.3 -1,-0.3 0.245 124.7 -71.7 94.2 -7.1 21.7 16.2 25.8 52 52 A G E < -I 49 0B 24 -3,-1.5 -3,-2.9 100,-0.1 2,-0.3 -0.962 64.9 -42.7 137.6-147.8 19.2 14.5 27.9 53 53 A F E -I 48 0B 161 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.851 35.6-159.0-124.9 155.7 15.7 12.9 27.9 54 54 A I E -I 47 0B 23 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.3 -0.990 22.6-117.4-136.9 151.4 12.3 13.8 26.4 55 55 A N E -I 46 0B 130 -2,-0.3 24,-0.5 -9,-0.2 2,-0.3 -0.629 39.3-175.8 -76.4 135.2 8.7 12.8 27.1 56 56 A T E -IJ 45 78B 5 -11,-3.4 -11,-2.2 -2,-0.3 2,-0.5 -0.902 26.6-135.3-131.8 166.0 7.0 11.0 24.2 57 57 A K E -IJ 44 77B 74 20,-2.1 20,-2.4 -2,-0.3 2,-0.5 -0.992 23.8-146.6-116.2 118.7 3.6 9.6 23.2 58 58 A E E -IJ 43 76B 40 -15,-2.6 -15,-1.5 -2,-0.5 2,-0.4 -0.818 16.6-175.8 -97.4 125.1 3.8 6.1 21.7 59 59 A Y E - J 0 75B 10 16,-3.0 16,-2.5 -2,-0.5 3,-0.3 -0.959 10.8-148.5-116.7 133.4 1.2 5.2 19.0 60 60 A K E + 0 0 103 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.689 69.2 17.9-104.6 160.3 0.8 1.8 17.4 61 61 A N E S+ 0 0 124 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.818 76.1 169.9 53.0 50.3 -0.3 0.8 13.8 62 62 A V E - J 0 73B 4 11,-2.3 11,-2.0 -3,-0.3 2,-0.5 -0.690 37.7-114.4 -89.2 136.0 0.2 4.2 12.2 63 63 A E E + J 0 72B 60 -2,-0.3 -47,-2.1 9,-0.2 2,-0.4 -0.531 40.5 178.0 -73.6 121.2 0.0 4.5 8.4 64 64 A I E -EJ 15 71B 0 7,-3.6 7,-3.6 -2,-0.5 2,-0.5 -0.989 17.4-170.8-128.5 135.1 3.4 5.4 6.9 65 65 A E E +EJ 14 70B 73 -51,-1.9 -51,-2.3 -2,-0.4 2,-0.3 -0.987 25.7 146.0-116.1 119.9 4.4 5.8 3.3 66 66 A V E > +EJ 13 69B 3 3,-2.6 3,-0.9 -2,-0.5 -53,-0.1 -0.984 60.3 10.5-153.1 145.5 8.1 6.3 2.7 67 67 A L T 3 S- 0 0 25 -55,-0.5 -1,-0.1 -2,-0.3 3,-0.1 0.917 129.6 -57.6 51.2 51.6 10.5 5.2 -0.1 68 68 A N T 3 S+ 0 0 172 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.812 118.6 106.0 54.2 29.2 7.6 4.2 -2.4 69 69 A K E < - J 0 66B 70 -3,-0.9 -3,-2.6 2,-0.0 2,-0.4 -0.997 59.5-145.0-137.0 149.1 6.4 1.8 0.2 70 70 A K E + J 0 65B 137 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.3 -0.945 28.1 162.5-111.3 133.8 3.4 1.8 2.6 71 71 A V E - J 0 64B 21 -7,-3.6 -7,-3.6 -2,-0.4 2,-0.5 -0.956 35.2-130.5-141.8 160.0 3.7 0.3 6.1 72 72 A R E + J 0 63B 159 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.967 45.5 150.2-112.6 127.8 2.0 0.3 9.5 73 73 A A E - J 0 62B 11 -11,-2.0 -11,-2.3 -2,-0.5 2,-0.3 -0.949 47.6 -82.7-154.0 166.8 4.4 0.9 12.4 74 74 A T E - 0 0 47 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.3 -0.594 43.1-177.0 -82.6 135.3 4.8 2.3 15.8 75 75 A I E - J 0 59B 0 -16,-2.5 -16,-3.0 -2,-0.3 2,-0.4 -0.996 14.6-153.5-134.4 135.7 5.5 6.0 16.1 76 76 A M E -gJ 32 58B 1 -45,-2.5 -43,-2.1 -2,-0.4 2,-0.4 -0.858 10.2-151.5-101.5 146.0 6.3 8.2 19.1 77 77 A T E +gJ 33 57B 13 -20,-2.4 -20,-2.1 -2,-0.4 2,-0.3 -0.916 35.4 124.7-112.2 148.7 5.5 11.9 19.0 78 78 A G E S- J 0 56B 19 -45,-1.4 2,-2.4 -2,-0.4 -22,-0.1 -0.954 71.0 -68.2 177.8 172.9 7.5 14.4 21.1 79 79 A D + 0 0 139 -24,-0.5 -45,-0.1 -2,-0.3 -23,-0.0 -0.309 67.0 156.5 -79.5 58.7 9.6 17.6 21.0 80 80 A T - 0 0 7 -2,-2.4 -46,-0.1 1,-0.1 -2,-0.1 -0.632 45.4-137.0 -81.3 142.9 12.4 16.1 19.0 81 81 A P S S+ 0 0 97 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.757 89.5 28.3 -74.0 -16.7 14.5 18.6 17.1 82 82 A I S S- 0 0 52 68,-0.1 2,-0.5 -50,-0.0 -60,-0.1 -0.989 87.2-111.8-141.2 149.7 14.6 16.2 14.1 83 83 A N - 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