==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-APR-08 2VRN . COMPND 2 MOLECULE: PROTEASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR E.FIORAVANTI,M.A.DURA,D.LASCOUX,E.MICOSSI,S.MCSWEENEY . 370 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14256.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 6.2 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 . 2 0.5 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 . 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 . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.9 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 2 4 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 5 4 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 PARALLEL BRIDGES PER LADDER . 0 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 6 A D 0 0 132 0, 0.0 30,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 124.9 32.8 8.5 48.7 2 7 A L > + 0 0 0 28,-3.5 3,-2.5 25,-0.2 31,-0.3 0.065 360.0 149.9-116.0 18.9 29.2 7.5 48.1 3 8 A T T 3 S+ 0 0 97 27,-0.4 29,-0.2 1,-0.3 3,-0.1 -0.367 77.5 11.0 -54.3 124.0 28.9 5.2 51.1 4 9 A G T 3 S+ 0 0 77 27,-0.5 2,-0.5 1,-0.3 -1,-0.3 0.446 102.6 120.3 82.1 1.6 25.2 5.3 52.2 5 10 A K < - 0 0 54 -3,-2.5 28,-2.4 26,-0.1 2,-0.5 -0.864 46.3-161.3-102.4 131.6 24.2 7.2 49.0 6 11 A K E -a 33 0A 57 -2,-0.5 66,-3.0 26,-0.2 67,-0.7 -0.962 5.3-155.7-114.9 126.3 21.6 5.7 46.7 7 12 A I E -ab 34 73A 0 26,-2.8 28,-2.3 -2,-0.5 2,-0.5 -0.845 9.2-138.2-105.1 133.4 21.3 6.9 43.1 8 13 A A E -ab 35 74A 0 65,-2.6 67,-2.9 -2,-0.4 2,-0.6 -0.800 11.0-160.3 -86.8 125.5 18.2 6.6 40.9 9 14 A I E -ab 36 75A 0 26,-2.9 28,-3.3 -2,-0.5 2,-0.7 -0.936 7.7-160.2-104.5 112.6 18.7 5.6 37.3 10 15 A L E +a 37 0A 0 65,-2.2 2,-0.3 -2,-0.6 28,-0.2 -0.831 28.6 144.6 -97.4 117.7 15.7 6.6 35.2 11 16 A A - 0 0 0 26,-2.3 28,-0.2 -2,-0.7 2,-0.2 -0.987 28.7-163.7-156.8 141.4 15.5 4.7 31.9 12 17 A A > - 0 0 2 -2,-0.3 3,-1.1 1,-0.2 70,-0.2 -0.408 53.5 -54.8-105.0-177.5 13.0 3.2 29.5 13 18 A D T 3 S+ 0 0 53 1,-0.2 72,-0.2 -2,-0.2 -1,-0.2 -0.414 121.4 44.6 -53.9 135.6 13.3 0.6 26.7 14 19 A G T 3 S+ 0 0 0 31,-3.1 68,-0.6 1,-0.3 67,-0.4 0.404 74.8 154.8 104.1 1.6 16.0 1.8 24.3 15 20 A V < - 0 0 0 -3,-1.1 32,-2.6 30,-0.5 2,-0.4 -0.318 53.6-108.6 -60.8 136.2 18.6 2.9 26.8 16 21 A E B > -g 47 0B 17 62,-1.1 4,-0.6 30,-0.2 3,-0.4 -0.595 29.5-141.1 -67.4 121.2 22.2 2.9 25.5 17 22 A E H >> S+ 0 0 38 30,-2.9 4,-2.7 -2,-0.4 3,-1.4 0.911 95.6 47.7 -53.0 -53.8 23.7 -0.0 27.4 18 23 A I H 3> S+ 0 0 74 29,-0.3 4,-2.3 1,-0.3 -1,-0.2 0.789 106.4 59.3 -62.4 -28.2 27.2 1.5 28.2 19 24 A E H 34 S+ 0 0 1 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.2 0.602 113.5 38.1 -81.3 -11.3 25.6 4.7 29.4 20 25 A L H S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 3,-0.2 0.916 114.3 54.9 -64.1 -40.3 28.2 5.2 35.3 24 29 A R H X S+ 0 0 61 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.906 107.9 50.6 -52.6 -45.2 26.5 2.6 37.5 25 30 A A H X S+ 0 0 54 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.798 109.1 51.0 -63.2 -33.7 29.9 0.9 37.9 26 31 A A H X S+ 0 0 19 -4,-1.3 4,-1.4 -3,-0.2 -2,-0.2 0.877 109.5 50.6 -68.3 -39.2 31.5 4.2 38.8 27 32 A I H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 -2,-0.2 0.916 113.6 43.3 -67.9 -45.8 28.8 4.8 41.5 28 33 A E H ><5S+ 0 0 102 -4,-2.2 3,-1.4 3,-0.2 -1,-0.2 0.848 111.0 56.0 -66.4 -35.3 29.3 1.4 43.1 29 34 A A H 3<5S+ 0 0 89 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.787 104.9 53.3 -66.8 -29.0 33.1 1.8 42.8 30 35 A A T 3<5S- 0 0 20 -4,-1.4 -28,-3.5 -3,-0.1 -27,-0.4 0.358 130.2 -99.9 -84.3 1.3 32.7 5.0 44.8 31 36 A G T < 5S+ 0 0 34 -3,-1.4 -27,-0.5 1,-0.3 -3,-0.2 0.345 84.7 119.3 99.1 -4.8 30.8 3.0 47.5 32 37 A G < - 0 0 5 -5,-2.5 2,-0.3 -29,-0.2 -1,-0.3 -0.231 53.7-132.0 -84.3 174.3 27.3 4.0 46.5 33 38 A T E -a 6 0A 77 -28,-2.4 -26,-2.8 -31,-0.3 2,-0.3 -0.884 15.1-155.3-119.5 157.5 24.3 1.9 45.3 34 39 A T E -a 7 0A 20 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.927 2.7-157.9-125.4 158.6 22.0 2.5 42.3 35 40 A E E -a 8 0A 43 -28,-2.3 -26,-2.9 -2,-0.3 2,-0.7 -0.998 20.4-127.9-132.5 138.3 18.4 1.5 41.5 36 41 A L E -a 9 0A 1 -2,-0.4 24,-2.4 22,-0.2 25,-1.4 -0.767 27.0-170.0 -88.3 115.9 16.9 1.2 38.1 37 42 A I E +ac 10 61A 0 -28,-3.3 -26,-2.3 -2,-0.7 2,-0.2 -0.866 15.8 158.2-107.7 138.8 13.6 3.2 37.9 38 43 A S E - c 0 62A 0 23,-2.1 25,-2.1 -2,-0.4 -26,-0.2 -0.817 50.6 -98.3-149.2-175.9 11.3 2.9 34.9 39 44 A L S S+ 0 0 35 -28,-0.2 25,-0.2 -2,-0.2 23,-0.1 0.891 101.7 24.8 -78.8 -41.8 7.8 3.2 33.3 40 45 A E S S- 0 0 135 22,-0.1 -1,-0.1 3,-0.1 21,-0.1 -0.880 85.5-104.0-126.5 154.8 6.7 -0.4 33.6 41 46 A P S S+ 0 0 97 0, 0.0 2,-0.6 0, 0.0 19,-0.1 -0.335 84.6 38.5 -75.1 160.5 7.7 -3.4 35.8 42 47 A G S S- 0 0 44 17,-0.5 17,-3.1 -2,-0.0 2,-0.3 -0.918 103.0 -20.4 112.2-117.7 9.9 -6.2 34.6 43 48 A E E - H 0 58B 108 -2,-0.6 2,-0.4 15,-0.3 15,-0.2 -0.855 46.2-136.7-131.6 167.2 12.8 -5.5 32.3 44 49 A I E - H 0 57B 6 13,-2.0 13,-2.2 -2,-0.3 2,-0.7 -0.975 22.9-123.8-126.9 132.1 14.2 -2.8 29.9 45 50 A Q E - H 0 56B 32 -2,-0.4 -31,-3.1 11,-0.2 -30,-0.5 -0.689 26.3-157.0 -79.7 114.8 15.8 -3.4 26.5 46 51 A S E - 0 0 0 9,-2.3 8,-2.5 -2,-0.7 2,-0.3 -0.503 9.9-158.6 -83.3 158.5 19.3 -1.9 26.2 47 52 A M E -gH 16 53B 0 -32,-2.6 -30,-2.9 6,-0.3 2,-0.4 -0.869 16.7-137.9-131.1 163.8 20.8 -1.0 22.9 48 53 A K E >> S- H 0 52B 110 4,-1.5 4,-1.4 -2,-0.3 3,-0.6 -0.997 95.3 -1.6-120.9 127.0 24.2 -0.4 21.2 49 54 A G T 34 S- 0 0 38 -2,-0.4 2,-0.7 1,-0.2 -1,-0.1 0.811 122.4 -77.5 62.9 28.7 24.4 2.5 18.8 50 55 A D T 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 31,-0.2 -0.092 128.3 48.7 82.8 -32.6 20.7 3.0 19.5 51 56 A I T <4 S+ 0 0 17 -2,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.441 81.6 87.1-126.0 -4.2 19.3 0.2 17.3 52 57 A E E < S-H 48 0B 113 -4,-1.4 -4,-1.5 186,-0.1 -2,-0.1 -0.871 76.0-131.0-102.0 103.3 21.2 -3.1 18.0 53 58 A P E +H 47 0B 52 0, 0.0 -6,-0.3 0, 0.0 2,-0.1 -0.248 35.6 167.3 -59.0 132.6 19.5 -4.8 21.0 54 59 A Q E - 0 0 61 -8,-2.5 -6,-0.1 1,-0.4 -7,-0.1 0.017 44.7 -18.0-115.3-135.2 21.9 -5.9 23.7 55 60 A E E - 0 0 126 -10,-0.1 -9,-2.3 -2,-0.1 -1,-0.4 -0.176 58.5-122.7 -74.6 164.9 21.1 -7.1 27.2 56 61 A K E -H 45 0B 91 -11,-0.2 2,-0.4 -3,-0.1 -11,-0.2 -0.881 21.4-150.9-108.1 143.2 17.9 -6.7 29.3 57 62 A Y E -H 44 0B 37 -13,-2.2 -13,-2.0 -2,-0.4 2,-0.3 -0.957 16.1-120.7-123.4 131.6 18.0 -5.0 32.6 58 63 A R E -H 43 0B 66 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.3 -0.505 23.7-132.2 -75.4 129.4 15.6 -5.6 35.5 59 64 A V - 0 0 19 -17,-3.1 -17,-0.5 -2,-0.3 -22,-0.2 -0.668 12.3-163.5 -83.8 131.6 13.6 -2.6 36.8 60 65 A D S S- 0 0 87 -24,-2.4 2,-0.3 -2,-0.4 -23,-0.2 0.874 70.9 -0.2 -80.8 -40.5 13.6 -2.2 40.5 61 66 A H E -c 37 0A 73 -25,-1.4 -23,-2.1 -21,-0.1 -1,-0.3 -0.997 66.1-117.8-147.3 148.4 10.6 0.2 40.7 62 67 A V E > -c 38 0A 26 -2,-0.3 3,-2.0 -25,-0.2 4,-0.4 -0.565 42.7-108.7 -74.3 153.5 8.0 1.9 38.5 63 68 A V G > S+ 0 0 17 -25,-2.1 3,-0.9 1,-0.3 -24,-0.1 0.809 118.3 52.6 -58.8 -34.5 8.3 5.7 38.7 64 69 A S G 3 S+ 0 0 95 1,-0.2 -1,-0.3 -25,-0.2 -25,-0.1 0.584 100.7 64.4 -76.6 -12.1 5.0 6.1 40.6 65 70 A E G < S+ 0 0 133 -3,-2.0 2,-0.3 2,-0.0 -1,-0.2 0.496 97.7 63.6 -93.6 -4.2 6.2 3.6 43.2 66 71 A V < - 0 0 23 -3,-0.9 2,-0.3 -4,-0.4 -5,-0.0 -0.824 65.3-145.6-120.0 158.7 9.2 5.7 44.5 67 72 A Q > - 0 0 119 -2,-0.3 3,-1.3 1,-0.1 4,-0.2 -0.854 27.2-117.4-117.3 157.1 9.6 9.1 46.2 68 73 A V G > S+ 0 0 38 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.823 108.8 67.0 -59.2 -33.1 12.4 11.8 45.8 69 74 A S G 3 S+ 0 0 81 1,-0.3 -1,-0.2 3,-0.1 -3,-0.0 0.614 87.9 66.7 -69.8 -13.1 13.5 11.3 49.5 70 75 A D G < S+ 0 0 61 -3,-1.3 2,-0.3 2,-0.0 -1,-0.3 0.590 98.2 66.6 -78.6 -11.3 14.7 7.8 48.8 71 76 A Y < - 0 0 2 -3,-1.7 -64,-0.2 -4,-0.2 3,-0.1 -0.831 52.8-166.4-122.7 152.2 17.5 9.1 46.6 72 77 A D S S- 0 0 56 -66,-3.0 2,-0.3 -2,-0.3 -65,-0.2 0.401 81.5 -1.2-107.2 -7.7 20.7 11.2 46.8 73 78 A G E -b 7 0A 0 -67,-0.7 -65,-2.6 31,-0.2 2,-0.4 -0.980 61.9-123.7-171.4 170.8 21.0 11.7 43.1 74 79 A L E -bd 8 106A 0 31,-2.1 33,-3.1 -2,-0.3 2,-0.4 -0.994 11.3-164.1-130.9 133.8 19.6 11.1 39.6 75 80 A L E -bd 9 107A 0 -67,-2.9 -65,-2.2 -2,-0.4 33,-0.2 -0.968 1.3-169.3-113.8 127.4 21.3 9.5 36.5 76 81 A L E - d 0 108A 2 31,-3.4 33,-1.9 -2,-0.4 36,-0.2 -0.835 12.2-166.3-115.3 89.4 19.6 10.0 33.1 77 82 A P - 0 0 1 0, 0.0 -57,-0.1 0, 0.0 33,-0.1 -0.294 11.7-137.9 -67.9 161.8 21.4 7.7 30.5 78 83 A G + 0 0 0 -62,-0.1 -62,-1.1 33,-0.1 4,-0.2 0.406 40.7 146.1 -97.4-129.0 20.8 8.2 26.8 79 84 A G > - 0 0 0 -64,-0.3 3,-0.7 3,-0.1 -63,-0.0 0.522 63.9-104.2 78.3 122.2 20.2 6.0 23.8 80 85 A T T 3> S+ 0 0 0 1,-0.2 4,-1.0 2,-0.2 -65,-0.1 0.816 114.1 45.7 -51.2 -47.6 17.8 7.8 21.5 81 86 A V H 3> S+ 0 0 0 -67,-0.4 4,-1.7 -31,-0.2 -1,-0.2 0.833 102.7 64.7 -67.8 -38.6 14.6 5.9 22.2 82 87 A N H X> S+ 0 0 0 -3,-0.7 4,-2.4 -68,-0.6 3,-0.7 0.956 106.8 36.1 -56.1 -64.5 14.8 5.8 26.0 83 88 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.835 113.5 60.9 -63.0 -27.4 14.5 9.6 26.9 84 89 A D H 3< S+ 0 0 0 -4,-1.0 4,-0.2 1,-0.2 -2,-0.2 0.817 110.0 41.0 -64.8 -34.1 12.0 10.0 24.0 85 90 A K H X< S+ 0 0 64 -4,-1.7 3,-0.9 -3,-0.7 4,-0.3 0.858 114.0 53.6 -74.6 -43.0 9.7 7.5 25.7 86 91 A L H >< S+ 0 0 2 -4,-2.4 3,-2.1 1,-0.2 7,-0.3 0.898 98.9 61.4 -58.7 -43.1 10.3 8.9 29.2 87 92 A R T 3< S+ 0 0 5 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.1 0.683 98.8 58.6 -64.5 -19.0 9.4 12.5 28.3 88 93 A L T < S+ 0 0 60 -3,-0.9 2,-0.6 -4,-0.2 -1,-0.3 0.564 89.2 85.1 -83.7 -10.2 5.9 11.4 27.4 89 94 A E <> - 0 0 97 -3,-2.1 4,-2.2 -4,-0.3 3,-0.4 -0.850 64.6-154.9-104.8 117.1 5.1 10.1 30.9 90 95 A E H > S+ 0 0 174 -2,-0.6 4,-2.6 1,-0.2 5,-0.2 0.849 94.8 50.2 -55.7 -46.1 3.9 12.5 33.5 91 96 A G H > S+ 0 0 38 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.865 111.2 50.9 -59.6 -37.9 5.1 10.6 36.5 92 97 A A H > S+ 0 0 0 -3,-0.4 4,-1.8 -6,-0.2 -2,-0.2 0.940 113.8 42.7 -64.0 -47.9 8.5 10.3 35.0 93 98 A M H X S+ 0 0 18 -4,-2.2 4,-2.3 -7,-0.3 -2,-0.2 0.853 111.8 55.1 -71.5 -33.6 8.8 14.0 34.2 94 99 A K H X S+ 0 0 61 -4,-2.6 4,-3.1 -5,-0.2 -1,-0.2 0.876 107.3 50.5 -63.7 -39.3 7.4 14.9 37.7 95 100 A F H X S+ 0 0 11 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.890 110.6 48.8 -66.4 -42.4 10.1 12.8 39.3 96 101 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.915 115.5 44.0 -63.0 -45.6 12.9 14.5 37.3 97 102 A R H X S+ 0 0 78 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.957 114.2 49.2 -65.3 -52.6 11.5 17.9 38.2 98 103 A D H X S+ 0 0 73 -4,-3.1 4,-1.6 2,-0.2 6,-0.2 0.869 108.6 53.9 -51.8 -44.9 10.9 17.0 41.9 99 104 A M H <>S+ 0 0 0 -4,-2.6 5,-1.9 2,-0.2 3,-0.5 0.970 113.3 43.8 -54.5 -53.3 14.5 15.6 42.1 100 105 A Y H ><5S+ 0 0 19 -4,-2.0 3,-2.1 1,-0.2 -2,-0.2 0.920 111.8 50.6 -53.2 -55.4 15.8 19.0 40.8 101 106 A D H 3<5S+ 0 0 92 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.716 106.2 57.9 -63.3 -21.1 13.5 21.2 43.0 102 107 A A T 3<5S- 0 0 41 -4,-1.6 -1,-0.3 -3,-0.5 79,-0.3 0.464 119.1-111.1 -86.5 -2.7 14.7 19.1 46.1 103 108 A G T < 5 + 0 0 0 -3,-2.1 77,-3.8 1,-0.3 -3,-0.2 0.504 63.1 154.0 89.8 7.2 18.3 20.1 45.3 104 109 A K < - 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