==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 02-JUN-09 3HOJ . COMPND 2 MOLECULE: RETROALDOLASE-22; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR B.L.STODDARD,L.A.DOYLE . 247 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 27 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 31.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 2 0 1 2 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 4 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 1 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 2 A P 0 0 50 0, 0.0 135,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 176.1 -2.3 -9.2 2.4 2 3 A R - 0 0 85 133,-1.9 2,-0.3 1,-0.1 135,-0.0 -0.267 360.0 -75.0 -75.1 169.2 -0.0 -7.4 4.7 3 4 A Y + 0 0 199 -2,-0.0 2,-0.3 1,-0.0 -1,-0.1 -0.520 66.9 169.7 -64.2 124.3 3.6 -8.2 5.5 4 5 A L - 0 0 30 -2,-0.3 2,-0.3 -3,-0.1 131,-0.0 -0.877 21.1-161.4-139.4 166.7 3.6 -11.3 7.8 5 6 A K >> + 0 0 149 -2,-0.3 4,-1.0 0, 0.0 3,-0.6 -0.933 50.3 8.5-144.4 163.7 5.9 -13.9 9.3 6 7 A G H 3> S- 0 0 55 -2,-0.3 4,-2.0 1,-0.2 3,-0.1 -0.210 116.5 -17.3 66.7-150.2 5.7 -17.4 10.8 7 8 A W H 3> S+ 0 0 49 1,-0.2 4,-2.8 177,-0.2 -1,-0.2 0.824 134.4 56.6 -62.8 -35.6 2.5 -19.6 11.0 8 9 A L H <> S+ 0 0 13 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.928 108.1 47.6 -65.6 -45.2 0.2 -16.7 10.2 9 10 A K H X S+ 0 0 86 -4,-1.0 4,-2.7 2,-0.2 -1,-0.2 0.921 111.9 52.0 -56.3 -46.5 2.0 -15.9 7.0 10 11 A D H X S+ 0 0 44 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.936 108.9 47.2 -60.5 -48.3 1.9 -19.6 6.1 11 12 A V H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.852 112.2 52.4 -62.8 -33.3 -1.8 -20.0 6.6 12 13 A V H X S+ 0 0 6 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.922 108.2 49.3 -67.8 -44.9 -2.3 -16.8 4.5 13 14 A Q H X S+ 0 0 102 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.919 111.9 51.0 -56.8 -44.2 -0.2 -18.2 1.7 14 15 A L H < S+ 0 0 45 -4,-2.5 3,-0.3 1,-0.2 4,-0.2 0.897 109.3 50.0 -56.2 -44.2 -2.3 -21.3 1.9 15 16 A S H >< S+ 0 0 2 -4,-2.0 3,-1.1 1,-0.2 -2,-0.2 0.841 103.4 58.1 -70.3 -34.8 -5.5 -19.3 1.8 16 17 A L H 3< S+ 0 0 78 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.836 110.4 46.3 -58.0 -33.6 -4.4 -17.4 -1.3 17 18 A R T 3< S+ 0 0 182 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.409 81.2 127.7 -88.6 -3.8 -4.1 -20.8 -3.0 18 19 A R < - 0 0 35 -3,-1.1 -3,-0.1 -4,-0.2 98,-0.0 -0.398 57.4-132.7 -64.5 119.5 -7.4 -22.2 -1.9 19 20 A P - 0 0 101 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.365 27.9-102.4 -70.5 154.8 -9.4 -23.5 -4.9 20 21 A S - 0 0 82 1,-0.1 2,-0.5 -2,-0.0 97,-0.1 -0.442 30.8-123.3 -79.7 150.5 -13.0 -22.5 -5.1 21 22 A F - 0 0 44 95,-0.3 2,-0.7 -2,-0.1 102,-0.1 -0.834 15.0-133.0 -98.7 128.9 -15.8 -24.9 -4.1 22 23 A R + 0 0 98 -2,-0.5 2,-0.3 2,-0.0 98,-0.0 -0.703 53.8 122.0 -82.0 112.9 -18.5 -25.8 -6.7 23 24 A A - 0 0 26 -2,-0.7 2,-0.5 2,-0.0 101,-0.1 -0.956 52.4-133.3-168.5 149.1 -21.9 -25.6 -4.9 24 25 A S - 0 0 94 -2,-0.3 2,-0.2 100,-0.1 99,-0.1 -0.958 32.5-120.6-112.2 122.5 -25.3 -23.9 -5.1 25 26 A R - 0 0 32 -2,-0.5 99,-0.1 1,-0.1 98,-0.1 -0.428 25.4-174.7 -63.7 125.0 -26.7 -22.4 -1.8 26 27 A Q + 0 0 172 -2,-0.2 -1,-0.1 97,-0.1 97,-0.0 -0.173 62.2 63.4-113.4 39.1 -30.0 -24.0 -0.9 27 28 A R S S- 0 0 35 76,-0.0 98,-0.1 3,-0.0 3,-0.0 -0.980 81.2-110.0-164.7 141.2 -30.8 -21.9 2.1 28 29 A P - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.262 42.7 -89.8 -78.4 169.5 -31.4 -18.2 2.7 29 30 A I - 0 0 52 122,-0.1 2,-0.7 76,-0.1 98,-0.1 -0.705 35.7-163.2 -79.6 123.5 -29.1 -15.7 4.5 30 31 A I - 0 0 44 -2,-0.5 76,-0.2 76,-0.1 2,-0.1 -0.915 24.5-127.6-109.1 99.3 -29.9 -15.7 8.3 31 32 A S > - 0 0 29 -2,-0.7 4,-1.7 1,-0.1 5,-0.1 -0.288 18.7-164.2 -56.3 117.5 -28.2 -12.6 9.6 32 33 A L H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.942 88.4 48.4 -66.3 -51.1 -26.0 -13.4 12.6 33 34 A N H > S+ 0 0 25 121,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.828 112.5 48.5 -62.0 -35.2 -25.6 -9.8 13.8 34 35 A E H > S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.853 110.3 51.3 -73.0 -37.2 -29.4 -9.2 13.6 35 36 A R H X S+ 0 0 76 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.830 107.2 54.5 -67.3 -30.9 -30.1 -12.4 15.5 36 37 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.939 107.9 50.0 -62.6 -45.0 -27.6 -11.2 18.1 37 38 A L H X S+ 0 0 75 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.886 109.1 50.9 -60.3 -43.2 -29.7 -8.0 18.4 38 39 A E H X S+ 0 0 56 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.876 110.3 49.5 -61.4 -40.4 -32.9 -10.0 18.8 39 40 A F H <>S+ 0 0 24 -4,-2.0 5,-2.4 2,-0.2 4,-0.3 0.933 110.3 51.4 -62.4 -46.3 -31.2 -12.1 21.6 40 41 A N H ><5S+ 0 0 23 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.940 111.0 47.0 -52.0 -54.1 -30.1 -8.9 23.3 41 42 A K H 3<5S+ 0 0 86 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.777 114.1 48.1 -58.5 -32.3 -33.7 -7.5 23.2 42 43 A R T 3<5S- 0 0 57 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.326 113.6-119.5 -93.4 6.4 -35.1 -10.8 24.5 43 44 A N T < 5 + 0 0 151 -3,-1.4 2,-0.5 -4,-0.3 -3,-0.2 0.691 64.1 144.1 65.1 22.2 -32.5 -10.9 27.3 44 45 A I < - 0 0 81 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.835 56.8-115.1 -96.2 124.8 -31.0 -14.2 26.1 45 46 A T - 0 0 26 -2,-0.5 2,-0.8 201,-0.4 183,-0.1 -0.383 30.5-139.9 -57.0 124.8 -27.2 -14.7 26.4 46 47 A A - 0 0 1 181,-0.5 183,-2.1 -2,-0.1 2,-0.5 -0.834 23.8-179.6-100.5 105.7 -25.8 -15.0 22.8 47 48 A I E -a 229 0A 0 -2,-0.8 30,-1.8 28,-0.4 31,-1.2 -0.903 19.7-152.0-105.3 128.0 -23.1 -17.6 22.5 48 49 A I E -ab 230 78A 2 181,-3.5 183,-2.7 -2,-0.5 2,-0.5 -0.910 21.5-149.7 -95.8 109.5 -21.5 -18.3 19.1 49 50 A A E -ab 231 79A 1 29,-2.0 31,-2.5 -2,-0.8 2,-0.3 -0.713 10.6-151.0 -87.7 120.2 -20.5 -21.9 19.4 50 51 A G E - b 0 80A 0 181,-2.8 2,-0.5 -2,-0.5 31,-0.2 -0.687 8.6-154.3 -96.1 141.5 -17.3 -22.9 17.5 51 52 A Y E + b 0 81A 12 29,-2.7 31,-2.1 -2,-0.3 2,-0.4 -0.981 20.1 166.7-110.4 120.9 -16.4 -26.2 15.9 52 53 A D - 0 0 11 -2,-0.5 9,-0.2 1,-0.1 3,-0.1 -0.972 22.9-163.7-128.9 115.5 -12.6 -26.8 15.5 53 54 A R S S- 0 0 63 35,-0.6 8,-2.0 -2,-0.4 2,-0.3 0.968 83.8 -8.9 -59.7 -50.3 -11.5 -30.4 14.6 54 55 A K B -I 60 0B 66 34,-2.0 6,-0.2 6,-0.2 -1,-0.2 -0.872 65.9-147.7-134.6 167.0 -8.0 -29.3 15.7 55 56 A S > - 0 0 19 4,-1.4 3,-1.9 -2,-0.3 4,-0.4 -0.969 30.0-116.8-131.1 152.9 -6.2 -26.1 16.6 56 57 A P T 3 S+ 0 0 52 0, 0.0 32,-0.1 0, 0.0 -1,-0.0 0.691 113.5 64.8 -59.6 -17.8 -2.5 -25.2 16.0 57 58 A S T 3 S- 0 0 82 30,-0.1 30,-0.0 129,-0.1 128,-0.0 0.265 130.4 -87.0 -89.8 11.7 -2.1 -25.0 19.9 58 59 A G S < S+ 0 0 66 -3,-1.9 2,-0.3 1,-0.3 -1,-0.0 0.645 71.7 153.7 98.5 17.1 -2.8 -28.7 20.1 59 60 A L + 0 0 17 -4,-0.4 -4,-1.4 2,-0.0 -1,-0.3 -0.611 12.0 171.6 -69.4 134.6 -6.6 -29.1 20.4 60 61 A D B +I 54 0B 100 -2,-0.3 2,-0.5 -6,-0.2 -6,-0.2 -0.748 5.6 160.1-150.3 95.1 -7.5 -32.6 19.1 61 62 A V - 0 0 23 -8,-2.0 2,-0.4 -9,-0.2 -9,-0.1 -0.949 26.4-158.5-127.9 107.5 -11.1 -33.5 19.6 62 63 A E + 0 0 168 -2,-0.5 2,-0.3 2,-0.0 -2,-0.1 -0.746 38.1 142.9 -77.0 134.3 -12.9 -36.2 17.6 63 64 A R - 0 0 95 -2,-0.4 -2,-0.1 0, 0.0 173,-0.0 -0.799 59.7-100.8 177.1 119.2 -16.5 -35.3 18.0 64 65 A D > - 0 0 93 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.467 27.0-152.8 -66.0 122.1 -19.2 -35.6 15.3 65 66 A P H > S+ 0 0 26 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.787 91.5 53.3 -69.0 -29.7 -19.7 -32.2 13.8 66 67 A I H > S+ 0 0 36 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.942 114.1 40.6 -66.9 -50.7 -23.3 -32.9 12.8 67 68 A E H > S+ 0 0 126 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.865 114.4 54.1 -66.3 -38.8 -24.4 -34.0 16.2 68 69 A Y H X S+ 0 0 11 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.912 111.9 44.4 -58.9 -44.7 -22.4 -31.2 17.9 69 70 A S H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.922 111.0 51.2 -69.8 -46.0 -24.1 -28.6 15.7 70 71 A K H < S+ 0 0 97 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.870 114.1 46.9 -59.0 -37.8 -27.7 -30.0 16.2 71 72 A F H >< S+ 0 0 34 -4,-2.0 3,-1.0 -5,-0.2 4,-0.3 0.919 114.2 45.7 -66.0 -46.7 -27.0 -29.9 19.9 72 73 A M H >X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 3,-1.6 0.798 98.0 73.8 -68.2 -30.4 -25.6 -26.4 19.9 73 74 A E T 3< S+ 0 0 58 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.732 90.5 59.8 -53.3 -28.5 -28.5 -25.2 17.6 74 75 A R T <4 S+ 0 0 168 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.748 122.3 17.1 -70.7 -28.5 -30.8 -25.4 20.7 75 76 A Y T <4 S+ 0 0 51 -3,-1.6 -28,-0.4 -4,-0.3 -2,-0.2 0.655 103.8 90.5-121.3 -25.4 -28.8 -22.9 22.8 76 77 A A < - 0 0 1 -4,-2.9 -28,-0.2 1,-0.1 3,-0.1 -0.513 60.1-146.2 -87.6 146.0 -26.5 -20.9 20.5 77 78 A V S S- 0 0 0 -30,-1.8 2,-0.3 1,-0.3 -29,-0.2 0.761 86.2 -18.2 -70.8 -29.6 -27.2 -17.6 18.7 78 79 A G E -b 48 0A 0 -31,-1.2 -29,-2.0 26,-0.1 2,-0.4 -0.979 65.0-111.5-167.3 166.9 -25.0 -19.0 15.9 79 80 A L E -bc 49 106A 2 26,-2.8 28,-3.3 -2,-0.3 2,-0.5 -0.869 13.9-155.6-110.6 145.2 -22.3 -21.5 14.8 80 81 A S E -bc 50 107A 4 -31,-2.5 -29,-2.7 -2,-0.4 2,-0.6 -0.964 14.9-170.7-119.9 112.0 -18.7 -20.7 13.9 81 82 A I E -bc 51 108A 2 26,-2.4 28,-2.9 -2,-0.5 2,-0.6 -0.895 14.3-143.7-110.8 115.6 -17.3 -23.5 11.7 82 83 A T E + c 0 109A 9 -31,-2.1 9,-0.4 -2,-0.6 -29,-0.3 -0.711 21.4 174.4 -84.9 123.1 -13.6 -23.4 10.9 83 84 A T + 0 0 0 26,-1.7 2,-0.3 -2,-0.6 9,-0.2 0.293 35.9 123.9-108.7 3.8 -12.8 -24.6 7.4 84 85 A E - 0 0 4 25,-0.7 6,-2.5 1,-0.1 4,-0.4 -0.559 47.1-158.8 -71.1 128.7 -9.1 -23.9 7.4 85 86 A E S > S+ 0 0 48 -2,-0.3 4,-1.1 4,-0.2 -1,-0.1 0.914 70.7 44.5 -83.1 -49.7 -7.4 -27.2 6.5 86 87 A K T 4 S+ 0 0 118 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.938 124.5 23.7 -70.3 -51.5 -3.8 -27.3 7.6 87 88 A Y T 4 S+ 0 0 48 1,-0.1 -1,-0.2 -80,-0.1 -2,-0.1 0.699 135.1 32.0 -90.3 -21.6 -3.8 -25.9 11.1 88 89 A F T 4 S- 0 0 26 -4,-0.4 -34,-2.0 -33,-0.1 -35,-0.6 0.403 93.0-128.7-117.3 -0.5 -7.4 -26.6 12.1 89 90 A N < + 0 0 73 -4,-1.1 -4,-0.2 -36,-0.2 -3,-0.1 0.779 59.2 147.4 55.2 28.3 -8.2 -29.9 10.2 90 91 A G - 0 0 12 -6,-2.5 2,-0.3 -36,-0.1 -7,-0.3 -0.272 28.6-164.6 -85.1 174.3 -11.4 -28.1 8.8 91 92 A S > - 0 0 38 -9,-0.4 4,-1.4 1,-0.1 3,-0.2 -0.978 33.2-124.6-158.3 152.2 -13.0 -28.6 5.4 92 93 A Y H > S+ 0 0 12 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.822 111.8 58.1 -58.8 -35.7 -15.6 -27.0 3.0 93 94 A E H > S+ 0 0 121 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.800 101.4 54.3 -72.3 -31.4 -17.6 -30.3 3.0 94 95 A T H > S+ 0 0 37 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 108.9 49.1 -62.9 -45.6 -18.0 -30.3 6.8 95 96 A L H X S+ 0 0 0 -4,-1.4 4,-2.6 1,-0.2 -2,-0.2 0.918 110.4 50.7 -62.2 -42.7 -19.5 -26.7 6.5 96 97 A R H X S+ 0 0 122 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.930 110.5 49.0 -59.7 -47.4 -21.9 -27.8 3.7 97 98 A K H < S+ 0 0 38 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.886 115.1 43.9 -58.3 -45.1 -23.1 -30.9 5.8 98 99 A I H >X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 3,-1.0 0.874 109.5 56.2 -69.1 -41.0 -23.7 -28.7 8.9 99 100 A A H 3< S+ 0 0 6 -4,-2.6 3,-0.2 1,-0.3 -2,-0.2 0.812 107.6 49.5 -61.6 -34.3 -25.4 -25.9 6.9 100 101 A S T 3< S+ 0 0 100 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.618 113.4 49.3 -72.3 -17.0 -27.9 -28.5 5.5 101 102 A S T <4 S+ 0 0 41 -3,-1.0 2,-0.3 -4,-0.4 -2,-0.2 0.561 106.5 51.4-104.9 -14.0 -28.5 -29.7 9.0 102 103 A V < - 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