==== 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 3BGC . 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) . 9749.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 71 35.9 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 4 1 0 0 2 1 3 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 83 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 174.5 -29.2 4.0 -18.0 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.985 360.0-158.9-112.2 113.9 -29.2 6.4 -21.0 3 3 A I E -A 197 0A 31 194,-3.5 194,-2.4 -2,-0.5 2,-0.0 -0.876 7.7-139.3-103.1 120.2 -28.2 9.8 -19.7 4 4 A T - 0 0 55 -2,-0.6 192,-0.1 192,-0.2 3,-0.1 -0.215 3.5-144.7 -65.6 159.2 -29.1 12.9 -21.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.236 76.8 99.1-114.3 14.5 -26.7 15.8 -22.2 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.851 96.5 28.8 -62.4 -33.1 -29.3 18.6 -22.2 7 7 A Q S S- 0 0 126 -3,-0.1 0, 0.0 1,-0.0 0, 0.0 -0.800 111.7 -76.5-117.5 162.9 -28.3 19.0 -18.6 8 8 A R - 0 0 100 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.460 51.9-117.2 -59.3 131.9 -25.0 18.3 -16.8 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.560 48.4 171.0 -78.5 82.5 -24.8 14.5 -16.3 10 10 A L E +D 23 0B 76 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.768 5.9 174.7 -96.6 135.3 -24.9 14.4 -12.5 11 11 A V E -D 22 0B 13 11,-2.5 11,-2.3 -2,-0.4 2,-0.4 -0.901 33.0-105.6-132.8 162.5 -25.2 11.2 -10.6 12 12 A T E -D 21 0B 90 -2,-0.3 55,-1.3 9,-0.2 2,-0.3 -0.720 36.5-171.7 -87.7 133.3 -25.1 10.1 -7.0 13 13 A I E -DE 20 66B 1 7,-3.5 7,-2.8 -2,-0.4 2,-0.4 -0.886 15.7-144.8-120.1 163.6 -22.1 8.3 -5.8 14 14 A K E +DE 19 65B 91 51,-2.3 51,-2.0 -2,-0.3 2,-0.3 -0.997 30.5 155.7-125.5 123.7 -21.2 6.5 -2.6 15 15 A I E > -D 18 0B 2 3,-3.2 3,-2.1 -2,-0.4 49,-0.1 -0.959 63.6 -2.3-153.1 132.7 -17.7 6.7 -1.3 16 16 A G T 3 S- 0 0 62 47,-0.4 3,-0.1 -2,-0.3 21,-0.1 0.745 128.8 -57.9 58.4 32.1 -16.1 6.4 2.1 17 17 A G T 3 S+ 0 0 74 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.253 118.2 117.2 83.8 -12.4 -19.5 6.0 3.6 18 18 A Q E < -D 15 0B 87 -3,-2.1 -3,-3.2 0, 0.0 2,-0.5 -0.617 59.1-143.7 -89.0 143.5 -20.4 9.3 2.1 19 19 A L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.945 31.5 172.9-102.7 123.4 -23.1 10.0 -0.6 20 20 A K E -D 13 0B 15 -7,-2.8 -7,-3.5 -2,-0.5 2,-0.4 -0.834 33.2-121.3-129.6 165.1 -22.0 12.7 -3.0 21 21 A E E +D 12 0B 125 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.873 37.8 176.7-101.9 141.6 -23.1 14.3 -6.3 22 22 A A E -D 11 0B 1 -11,-2.3 -11,-2.5 -2,-0.4 2,-0.5 -0.997 29.6-118.9-151.0 148.0 -20.7 14.1 -9.2 23 23 A L E -Df 10 84B 3 60,-3.2 62,-2.8 -2,-0.3 2,-0.7 -0.741 24.1-131.3 -86.0 121.2 -20.3 15.0 -12.9 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.5 62,-0.2 -0.631 34.2-174.7 -74.7 112.4 -19.8 12.2 -15.4 25 25 A D > - 0 0 13 60,-2.9 3,-1.8 -2,-0.7 62,-0.3 -0.840 25.5-177.3-123.9 99.4 -16.9 13.7 -17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.675 87.3 61.4 -65.0 -18.0 -15.5 12.0 -20.5 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.506 87.6 85.8 -88.5 -8.8 -12.9 14.6 -20.7 28 28 A A < - 0 0 15 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.827 61.7-158.0 -97.2 126.8 -11.3 13.8 -17.4 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.6 57,-0.2 2,-0.3 0.909 78.5 23.4 -66.2 -39.8 -8.7 11.1 -17.2 30 30 A D S S- 0 0 48 57,-0.2 2,-0.2 56,-0.2 -1,-0.1 -0.923 85.4 -99.9-133.1 153.9 -9.3 10.6 -13.5 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.444 36.5-174.4 -67.5 133.7 -11.9 11.1 -10.8 32 32 A V E -gH 76 84B 5 52,-2.0 52,-3.0 43,-0.2 2,-0.3 -0.988 1.6-176.6-138.4 126.8 -11.5 14.1 -8.6 33 33 A L E -g 77 0B 0 43,-2.6 45,-2.2 -2,-0.4 47,-0.2 -0.889 33.0 -96.3-118.6 150.5 -13.6 15.0 -5.6 34 34 A E S S- 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.091 73.0 -50.7 -55.5 165.5 -13.7 17.9 -3.2 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.155 80.1 136.9 -51.1 129.7 -11.8 17.6 0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.934 53.2 -93.3-162.9 161.3 -12.6 14.5 2.1 37 37 A S + 0 0 104 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.671 38.9 178.4 -81.7 136.8 -11.0 11.7 4.1 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.994 28.2-110.4-136.4 149.0 -10.0 8.5 2.4 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.430 70.1 13.2 -76.8 146.0 -8.3 5.5 3.8 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.394 94.6 -20.5 101.0-166.8 -4.7 4.4 3.0 41 41 A R - 0 0 89 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.410 54.4-178.4 -81.2 156.0 -1.7 5.8 1.3 42 42 A W E -I 59 0B 132 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.978 14.8-151.4-148.6 162.6 -1.6 8.7 -1.1 43 43 A K E -I 58 0B 117 15,-1.6 15,-2.9 -2,-0.3 2,-0.1 -0.984 29.8-104.3-135.9 148.0 0.8 10.8 -3.3 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.381 40.0 172.4 -74.8 152.1 0.7 14.4 -4.4 45 45 A K E -I 56 0B 79 11,-2.0 11,-3.1 -2,-0.1 2,-0.5 -0.969 25.9-134.9-151.6 149.8 -0.3 15.3 -8.0 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 23.9-178.2-112.1 133.0 -1.0 18.4 -10.0 47 47 A I E +I 54 0B 29 7,-2.7 7,-3.6 -2,-0.5 2,-0.3 -0.964 14.7 138.2-129.5 146.1 -4.0 18.5 -12.3 48 48 A G E +I 53 0B 36 -2,-0.4 5,-0.3 5,-0.3 2,-0.1 -0.919 16.9 149.0-161.5-172.5 -5.1 21.3 -14.5 49 49 A G S S+ 0 0 26 3,-2.0 2,-0.6 -2,-0.3 3,-0.5 -0.560 70.7 38.0 171.1 -88.8 -6.4 22.6 -17.7 50 50 A I S S+ 0 0 26 1,-0.2 101,-1.8 -2,-0.1 102,-0.3 -0.792 128.6 0.0 -95.2 125.4 -8.6 25.7 -17.9 51 51 A G S S- 0 0 29 -2,-0.6 2,-0.3 128,-0.3 -1,-0.2 0.543 124.0 -65.4 82.1 7.0 -7.7 28.5 -15.6 52 52 A G - 0 0 28 -3,-0.5 -3,-2.0 100,-0.1 99,-0.3 -0.748 61.0 -55.6 125.6-169.0 -4.8 26.6 -14.1 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.3 -0.853 34.2-159.4-116.8 152.7 -3.6 23.7 -12.1 54 54 A I E -I 47 0B 20 -7,-3.6 -7,-2.7 -2,-0.3 2,-0.4 -0.964 22.0-117.9-127.8 153.2 -4.6 22.5 -8.6 55 55 A K E +I 46 0B 141 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.743 38.6 176.7 -87.2 137.2 -2.7 20.2 -6.2 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.0 -2,-0.4 2,-0.5 -0.906 31.3-117.4-135.5 164.0 -4.5 17.0 -5.2 57 57 A R E -IJ 44 77B 52 20,-2.7 20,-2.4 -2,-0.3 2,-0.7 -0.914 27.9-142.4-101.9 128.0 -3.9 13.8 -3.2 58 58 A Q E -IJ 43 76B 31 -15,-2.9 -15,-1.6 -2,-0.5 2,-0.5 -0.843 18.6-177.4 -98.8 115.9 -3.9 10.6 -5.2 59 59 A Y E -IJ 42 75B 10 16,-2.5 16,-3.1 -2,-0.7 3,-0.3 -0.948 11.0-156.3-109.0 129.1 -5.5 7.6 -3.6 60 60 A D E + 0 0 77 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.701 65.0 22.8-104.2 159.7 -5.5 4.3 -5.4 61 61 A Q E S+ 0 0 157 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.914 77.4 164.0 57.1 50.5 -7.7 1.2 -5.2 62 62 A I E - J 0 73B 12 11,-2.8 11,-2.2 -3,-0.3 2,-0.4 -0.843 35.6-128.9 -99.8 135.0 -10.6 3.1 -3.7 63 63 A L E + J 0 72B 129 -2,-0.5 -47,-0.4 9,-0.2 2,-0.3 -0.664 36.4 164.7 -81.1 131.5 -14.0 1.4 -3.7 64 64 A I E - J 0 71B 3 7,-2.5 7,-3.0 -2,-0.4 2,-0.4 -0.985 25.9-146.9-141.4 151.7 -16.8 3.6 -5.1 65 65 A E E -EJ 14 70B 78 -51,-2.0 -51,-2.3 -2,-0.3 2,-0.4 -0.996 11.9-173.1-124.2 136.1 -20.4 2.9 -6.3 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.0 -2,-0.4 -53,-0.2 -0.989 75.0 -19.5-128.8 110.4 -22.0 4.9 -9.1 67 67 A C T 3 S- 0 0 55 -55,-1.3 -1,-0.1 -2,-0.4 3,-0.1 0.941 129.2 -49.8 54.7 47.8 -25.6 4.3 -9.8 68 68 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.382 113.8 121.9 75.3 -11.1 -25.6 1.0 -8.0 69 69 A H E < - J 0 66B 68 -3,-2.0 -3,-2.6 1,-0.0 2,-0.4 -0.758 55.0-144.0 -91.4 131.0 -22.5 -0.1 -9.9 70 70 A K E + J 0 65B 79 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.690 28.5 162.9 -87.8 136.1 -19.5 -1.0 -7.8 71 71 A A E - J 0 64B 10 -7,-3.0 -7,-2.5 -2,-0.4 2,-0.4 -0.969 27.1-141.3-143.8 166.0 -16.1 -0.1 -9.1 72 72 A I E + J 0 63B 87 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.984 40.9 110.1-128.0 140.0 -12.5 0.3 -7.8 73 73 A G E - 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