==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-NOV-07 3BGB . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.BOETTCHER,A.BLUM,B.SAMMET,A.HEINE,W.E.DIEDERICH,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9821.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 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 0 RESIDUES PER ALPHA HELIX . 0 3 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 PARALLEL BRIDGES PER LADDER . 2 3 2 0 0 2 0 4 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 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 89 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 176.1 29.4 -3.8 -18.2 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.972 360.0-155.7-113.9 117.6 29.3 -6.3 -21.0 3 3 A I E -A 197 0A 31 194,-4.1 194,-2.6 -2,-0.5 2,-0.0 -0.846 5.6-142.8-104.5 121.4 28.2 -9.8 -19.9 4 4 A T - 0 0 58 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.310 4.6-145.4 -68.3 156.7 29.2 -12.8 -21.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.184 75.1 100.7-114.1 18.0 26.8 -15.8 -22.3 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.803 96.0 26.4 -65.8 -27.0 29.4 -18.5 -22.3 7 7 A Q S S- 0 0 122 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.858 111.8 -74.5-126.4 163.2 28.4 -19.0 -18.7 8 8 A R - 0 0 144 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.389 50.3-118.7 -56.5 133.4 25.2 -18.3 -16.8 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.569 47.7 171.4 -81.2 83.2 24.9 -14.5 -16.3 10 10 A L E +D 23 0B 68 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.781 4.9 176.0 -95.9 134.3 24.9 -14.5 -12.5 11 11 A V E -D 22 0B 13 11,-2.6 11,-2.5 -2,-0.4 2,-0.4 -0.903 32.4-105.8-134.1 162.1 25.2 -11.3 -10.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.710 36.7-174.9 -88.7 134.3 25.1 -10.1 -7.0 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.3 -2,-0.4 2,-0.4 -0.879 15.7-145.4-120.1 163.5 22.0 -8.3 -5.9 14 14 A K E +DE 19 65B 31 51,-1.9 51,-1.9 -2,-0.3 2,-0.3 -0.997 30.4 152.5-128.7 128.3 21.2 -6.6 -2.6 15 15 A I E > +D 18 0B 3 3,-2.5 3,-2.3 -2,-0.4 49,-0.1 -0.968 66.1 7.6-156.0 137.1 17.7 -6.7 -1.2 16 16 A G T 3 S- 0 0 55 47,-0.4 3,-0.1 -2,-0.3 21,-0.1 0.785 130.0 -63.4 58.4 29.3 16.2 -6.6 2.2 17 17 A G T 3 S+ 0 0 85 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.544 115.2 123.3 71.8 7.7 19.7 -5.8 3.3 18 18 A Q E < -D 15 0B 76 -3,-2.3 -3,-2.5 2,-0.0 2,-0.4 -0.779 59.2-138.5-101.3 140.5 20.6 -9.3 2.0 19 19 A L E +D 14 0B 136 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.830 32.5 172.0 -92.5 140.7 23.2 -10.1 -0.6 20 20 A K E -D 13 0B 30 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.4 -0.981 32.9-123.6-144.3 155.9 22.1 -12.8 -3.1 21 21 A E E +D 12 0B 123 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.864 38.5 175.5 -97.1 136.6 23.2 -14.4 -6.3 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.4 -0.990 30.2-117.9-148.1 153.8 20.7 -14.2 -9.2 23 23 A L E -Df 10 84B 9 60,-3.0 62,-3.2 -2,-0.3 2,-0.9 -0.741 22.9-132.9 -87.7 122.6 20.3 -15.0 -12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.711 33.2-173.1 -79.0 112.8 19.8 -12.2 -15.4 25 25 A D > - 0 0 14 60,-2.8 3,-1.7 -2,-0.9 62,-0.3 -0.863 25.1-177.7-120.2 97.6 16.9 -13.6 -17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.647 87.4 60.5 -66.6 -15.7 15.6 -11.8 -20.5 27 27 A G T 3 S+ 0 0 12 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.435 87.6 88.3 -91.7 -3.9 13.0 -14.5 -20.8 28 28 A A < - 0 0 17 -3,-1.7 59,-3.5 57,-0.2 60,-0.2 -0.850 60.4-159.1-101.6 127.6 11.4 -13.7 -17.5 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.7 57,-0.2 2,-0.3 0.915 78.4 22.9 -65.5 -42.5 8.7 -11.1 -17.3 30 30 A D S S- 0 0 48 57,-0.2 2,-0.2 56,-0.1 -1,-0.1 -0.919 84.3-101.9-131.4 152.8 9.2 -10.6 -13.6 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.8 -2,-0.3 2,-0.4 -0.480 37.5-175.7 -67.0 133.3 11.9 -11.0 -10.9 32 32 A V E -gH 76 84B 5 52,-1.9 52,-2.7 43,-0.2 2,-0.3 -0.982 0.3-173.5-139.3 127.5 11.3 -14.1 -8.7 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.3 -0.814 31.3 -96.4-116.8 155.1 13.5 -15.0 -5.7 34 34 A E S S- 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.169 73.3 -52.6 -60.0 163.3 13.6 -18.0 -3.4 35 35 A E S S+ 0 0 109 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.103 79.4 137.1 -49.6 131.5 11.8 -17.7 -0.0 36 36 A M - 0 0 16 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.948 53.4 -91.8-162.6 165.3 12.6 -14.6 2.0 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.740 39.5 176.7 -86.5 137.5 11.0 -11.9 4.0 38 38 A L - 0 0 19 -2,-0.4 2,-0.2 2,-0.1 24,-0.0 -0.983 27.0-116.0-140.4 147.0 9.9 -8.6 2.4 39 39 A P + 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.488 68.1 19.8 -83.9 149.7 8.1 -5.7 3.9 40 40 A G S S- 0 0 65 -2,-0.2 -2,-0.1 19,-0.1 2,-0.1 -0.410 96.2 -21.1 98.9-168.4 4.7 -4.4 2.9 41 41 A R - 0 0 90 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.394 54.7-179.9 -81.1 157.1 1.7 -5.8 1.2 42 42 A W E -I 59 0B 131 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.969 13.3-154.9-149.2 160.2 1.6 -8.8 -1.1 43 43 A K E -I 58 0B 115 15,-1.4 15,-2.9 -2,-0.3 2,-0.1 -0.990 29.8-101.8-141.0 149.8 -0.8 -10.8 -3.2 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.340 39.7 173.6 -77.0 154.2 -0.7 -14.4 -4.5 45 45 A K E -I 56 0B 73 11,-1.9 11,-3.1 -2,-0.1 2,-0.5 -0.970 25.7-136.5-152.2 148.8 0.2 -15.3 -8.0 46 46 A M E +I 55 0B 106 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 23.9 178.3-110.5 129.4 0.9 -18.5 -10.0 47 47 A I E +I 54 0B 31 7,-2.5 7,-3.1 -2,-0.5 2,-0.3 -0.950 15.9 140.7-123.4 150.7 3.8 -18.5 -12.4 48 48 A G E +I 53 0B 35 -2,-0.4 5,-0.3 5,-0.3 2,-0.3 -0.951 13.8 141.3-165.6-172.7 4.9 -21.5 -14.5 49 49 A G E > +I 52 0B 22 3,-2.0 3,-2.5 -2,-0.3 2,-0.2 -0.874 67.3 39.2 163.2-119.4 6.1 -23.0 -17.7 50 50 A I T 3 S+ 0 0 24 -2,-0.3 101,-2.1 1,-0.3 102,-0.5 -0.358 131.7 6.2 -63.1 124.7 8.5 -25.9 -18.1 51 51 A G T 3 S- 0 0 33 128,-0.3 -1,-0.3 -2,-0.2 2,-0.2 0.495 124.9 -81.0 82.9 0.7 7.7 -28.5 -15.5 52 52 A G E < -I 49 0B 27 -3,-2.5 -3,-2.0 100,-0.1 2,-0.3 -0.675 60.6 -41.8 112.7-164.2 4.7 -26.6 -14.3 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.764 35.0-159.7-114.9 155.0 3.6 -23.8 -12.1 54 54 A I E -I 47 0B 20 -7,-3.1 -7,-2.5 -2,-0.3 2,-0.4 -0.964 23.2-118.2-133.2 149.2 4.6 -22.5 -8.6 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.739 38.3 177.2 -88.4 132.3 2.7 -20.3 -6.2 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-1.9 -2,-0.4 2,-0.5 -0.881 30.9-122.2-128.1 163.1 4.5 -17.0 -5.3 57 57 A R E -IJ 44 77B 50 20,-2.4 20,-2.0 -2,-0.3 2,-0.7 -0.925 27.4-143.2-100.0 128.9 3.8 -13.9 -3.3 58 58 A Q E -IJ 43 76B 32 -15,-2.9 -15,-1.4 -2,-0.5 2,-0.4 -0.844 17.8-175.6 -97.5 116.6 3.9 -10.7 -5.3 59 59 A Y E -IJ 42 75B 9 16,-2.8 16,-3.0 -2,-0.7 2,-0.3 -0.915 10.5-155.4-107.4 137.8 5.5 -7.6 -3.6 60 60 A D E + 0 0 66 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.735 65.2 23.4-111.2 161.0 5.4 -4.3 -5.4 61 61 A Q E S+ 0 0 170 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.954 77.3 163.5 52.2 55.8 7.6 -1.2 -5.1 62 62 A I E - J 0 73B 11 11,-2.6 11,-2.1 -3,-0.3 2,-0.3 -0.893 35.2-128.9-105.2 137.6 10.6 -3.1 -3.7 63 63 A L E + J 0 72B 123 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.629 34.6 169.4 -85.7 138.6 14.0 -1.5 -3.7 64 64 A I E - J 0 71B 4 7,-3.1 7,-2.5 -2,-0.3 2,-0.5 -0.996 26.5-144.9-146.3 149.6 16.9 -3.5 -5.2 65 65 A E E -EJ 14 70B 79 -51,-1.9 -51,-1.9 -2,-0.3 2,-0.5 -0.988 14.5-175.3-120.4 126.5 20.5 -3.0 -6.2 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.5 -2,-0.5 -53,-0.2 -0.979 76.2 -22.7-121.7 114.6 21.9 -4.9 -9.2 67 67 A C T 3 S- 0 0 53 -55,-1.5 -1,-0.2 -2,-0.5 3,-0.1 0.889 129.7 -48.7 52.3 39.4 25.6 -4.5 -9.9 68 68 A G T 3 S+ 0 0 59 1,-0.3 2,-0.6 -56,-0.2 -1,-0.3 0.565 113.3 127.9 80.5 -0.0 25.5 -1.3 -8.0 69 69 A H E < - J 0 66B 65 -3,-2.5 -3,-3.2 2,-0.0 -1,-0.3 -0.842 52.4-143.2 -96.0 127.4 22.5 -0.2 -10.0 70 70 A K E + J 0 65B 159 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.610 30.3 159.0 -83.3 140.5 19.5 0.9 -7.9 71 71 A A E - J 0 64B 4 -7,-2.5 -7,-3.1 -2,-0.3 2,-0.4 -0.988 29.5-142.9-159.3 157.8 16.0 0.1 -9.0 72 72 A I E + J 0 63B 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.964 41.4 109.4-122.8 138.1 12.5 -0.3 -7.8 73 73 A G E - 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