==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 23-SEP-11 4A29 . COMPND 2 MOLECULE: ENGINEERED RETRO-ALDOL ENZYME RA95.0; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR L.GIGER,S.CANER,P.KAST,D.BAKER,N.BAN,D.HILVERT . 247 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10955.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 70.4 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 . 17 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 32.4 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 1 1 0 3 2 2 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 3 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 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, 0.0 134,-0.1 0.000 360.0 360.0 360.0 169.8 -13.0 -1.7 -1.3 2 3 A R - 0 0 67 133,-2.0 2,-0.7 1,-0.1 135,-0.1 -0.342 360.0-102.3 -66.3 161.0 -12.6 0.4 1.9 3 4 A Y + 0 0 213 -2,-0.1 2,-0.2 133,-0.1 -1,-0.1 -0.833 56.3 170.6 -87.6 119.6 -15.2 -0.1 4.6 4 5 A L - 0 0 26 -2,-0.7 2,-0.3 2,-0.1 131,-0.0 -0.603 23.6-128.2-124.5 177.3 -17.4 2.9 4.3 5 6 A K >> - 0 0 171 -2,-0.2 4,-1.1 4,-0.0 3,-0.8 -0.834 58.2 -3.1-126.2 165.0 -20.7 4.2 5.7 6 7 A G H 3> S- 0 0 58 -2,-0.3 4,-2.0 1,-0.2 3,-0.3 -0.100 120.4 -10.9 61.2-147.2 -24.0 5.5 4.4 7 8 A W H 3> S+ 0 0 90 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.812 132.8 58.6 -61.2 -32.7 -24.6 6.1 0.8 8 9 A L H <> S+ 0 0 15 -3,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.913 106.4 47.8 -67.8 -40.7 -21.0 5.6 -0.2 9 10 A E H X S+ 0 0 41 -4,-1.1 4,-2.1 -3,-0.3 -1,-0.2 0.920 112.9 50.8 -60.3 -42.3 -21.0 2.1 1.2 10 11 A D H X S+ 0 0 55 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.930 108.8 48.9 -63.5 -45.5 -24.2 1.4 -0.6 11 12 A V H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.857 109.8 53.5 -68.4 -31.1 -23.0 2.6 -4.0 12 13 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.928 109.0 48.3 -63.0 -44.4 -19.8 0.5 -3.6 13 14 A Q H X S+ 0 0 95 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.907 112.3 49.5 -64.3 -38.6 -21.9 -2.6 -2.9 14 15 A L H >< S+ 0 0 24 -4,-2.3 3,-0.6 1,-0.2 -1,-0.2 0.903 109.5 51.4 -65.3 -40.4 -24.0 -1.8 -5.9 15 16 A S H >< S+ 0 0 3 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.877 100.4 62.1 -67.3 -34.4 -21.0 -1.3 -8.1 16 17 A L H 3< S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.827 111.0 40.9 -58.4 -30.5 -19.5 -4.7 -7.0 17 18 A R T << S+ 0 0 185 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.282 81.2 134.3-102.1 11.7 -22.6 -6.3 -8.6 18 19 A R < - 0 0 14 -3,-1.7 2,-0.2 -4,-0.1 -3,-0.1 -0.433 58.3-123.9 -64.0 120.7 -22.8 -4.1 -11.8 19 20 A P - 0 0 97 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.457 25.6-126.9 -67.9 137.5 -23.3 -6.4 -14.8 20 21 A S - 0 0 45 -2,-0.2 2,-0.2 1,-0.1 97,-0.1 -0.342 19.9-126.5 -80.4 161.0 -20.7 -5.9 -17.5 21 22 A V - 0 0 24 95,-0.3 2,-0.5 -2,-0.1 -1,-0.1 -0.607 0.5-139.2-104.2 163.5 -21.4 -5.2 -21.1 22 23 A R + 0 0 200 -2,-0.2 2,-0.3 2,-0.0 98,-0.0 -0.990 50.8 124.0-120.0 115.9 -20.5 -6.8 -24.4 23 24 A A - 0 0 30 -2,-0.5 2,-0.4 2,-0.0 101,-0.1 -0.969 49.7-130.9-163.8 158.4 -19.7 -4.1 -27.0 24 25 A S - 0 0 102 -2,-0.3 99,-0.1 100,-0.1 100,-0.0 -0.985 27.3-124.0-126.0 126.5 -16.9 -2.9 -29.4 25 26 A R - 0 0 37 -2,-0.4 99,-0.1 1,-0.1 98,-0.1 -0.173 10.6-139.8 -67.1 159.1 -15.8 0.7 -29.5 26 27 A Q S S+ 0 0 155 1,-0.1 -1,-0.1 2,-0.1 97,-0.0 0.502 75.8 20.0-103.3 -6.8 -15.9 2.5 -32.8 27 28 A R S S- 0 0 59 3,-0.0 3,-0.1 98,-0.0 -1,-0.1 -0.974 85.9 -86.3-155.3 162.7 -12.6 4.5 -32.7 28 29 A P - 0 0 104 0, 0.0 2,-0.1 0, 0.0 -2,-0.1 -0.172 59.2 -78.3 -65.8 164.9 -9.3 4.5 -30.9 29 30 A I - 0 0 42 122,-0.2 2,-0.5 98,-0.0 98,-0.1 -0.417 37.5-154.0 -56.6 135.6 -8.7 6.2 -27.6 30 31 A I - 0 0 61 -2,-0.1 2,-0.4 -3,-0.1 76,-0.2 -0.989 26.8-119.4-112.1 120.9 -8.3 10.0 -27.7 31 32 A S > - 0 0 30 -2,-0.5 4,-1.8 1,-0.2 5,-0.1 -0.438 23.5-167.9 -70.9 117.8 -6.2 11.1 -24.8 32 33 A L H > S+ 0 0 2 -2,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.924 87.8 50.3 -68.6 -45.3 -8.2 13.5 -22.5 33 34 A N H > S+ 0 0 26 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.905 110.8 49.7 -64.3 -38.3 -5.2 14.5 -20.5 34 35 A E H > S+ 0 0 122 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.888 109.1 51.4 -67.1 -37.6 -3.1 15.3 -23.6 35 36 A R H X S+ 0 0 63 -4,-1.8 4,-2.4 2,-0.2 5,-0.2 0.916 107.1 54.9 -66.7 -37.6 -5.9 17.4 -25.2 36 37 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.945 106.3 50.5 -55.8 -46.6 -6.1 19.4 -21.9 37 38 A L H X S+ 0 0 72 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.866 108.3 53.7 -61.6 -35.2 -2.4 20.1 -22.2 38 39 A E H X S+ 0 0 106 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.925 108.5 48.3 -62.1 -44.9 -3.0 21.3 -25.8 39 40 A F H <>S+ 0 0 11 -4,-2.4 5,-2.1 1,-0.2 4,-0.5 0.917 108.2 55.7 -63.5 -40.2 -5.7 23.7 -24.7 40 41 A N H ><5S+ 0 0 21 -4,-2.5 3,-1.4 1,-0.3 -1,-0.2 0.908 102.8 55.3 -57.8 -43.3 -3.4 25.0 -22.0 41 42 A K H 3<5S+ 0 0 178 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.884 112.6 43.4 -55.6 -37.8 -0.8 25.9 -24.6 42 43 A R T 3<5S- 0 0 152 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.363 110.8-118.3 -95.7 5.1 -3.3 27.9 -26.4 43 44 A N T < 5 + 0 0 132 -3,-1.4 2,-0.6 -4,-0.5 -3,-0.2 0.882 64.4 144.4 54.6 42.5 -4.8 29.7 -23.4 44 45 A I < - 0 0 54 -5,-2.1 -1,-0.2 -6,-0.1 -2,-0.1 -0.963 58.4-116.0-106.8 117.3 -8.3 28.2 -24.1 45 46 A T - 0 0 23 -2,-0.6 2,-0.7 201,-0.4 183,-0.1 -0.326 28.1-137.9 -51.7 131.2 -9.9 27.4 -20.9 46 47 A A + 0 0 1 181,-0.4 183,-2.1 30,-0.1 2,-0.5 -0.854 26.5 177.0-106.1 104.7 -10.4 23.6 -20.7 47 48 A I E -a 229 0A 0 -2,-0.7 30,-2.2 28,-0.3 31,-1.0 -0.938 21.4-154.8-112.3 124.8 -13.8 22.6 -19.4 48 49 A I E -ab 230 78A 0 181,-3.2 183,-2.3 -2,-0.5 2,-0.4 -0.889 23.9-146.5 -93.0 107.2 -14.9 18.9 -19.1 49 50 A A E -ab 231 79A 0 29,-1.9 31,-2.4 -2,-0.8 2,-0.4 -0.674 9.2-139.8 -81.5 130.6 -18.7 19.3 -19.2 50 51 A V E - b 0 80A 10 181,-2.4 2,-0.7 -2,-0.4 31,-0.2 -0.760 8.5-157.7 -92.2 132.2 -20.5 16.7 -17.2 51 52 A Y E + b 0 81A 2 29,-3.0 31,-2.1 -2,-0.4 2,-0.3 -0.946 37.6 135.5-100.4 111.6 -23.7 15.0 -18.3 52 53 A E - 0 0 14 -2,-0.7 37,-0.1 29,-0.2 9,-0.1 -0.885 42.1-155.4-152.5 134.2 -25.6 13.7 -15.3 53 54 A R S S+ 0 0 35 35,-0.6 8,-2.7 -2,-0.3 2,-0.3 0.871 78.3 17.3 -71.2 -37.6 -29.3 13.9 -14.5 54 55 A K B -I 60 0B 73 34,-1.6 6,-0.2 6,-0.2 -1,-0.1 -0.923 57.2-179.6-138.8 155.7 -29.0 13.7 -10.7 55 56 A S > - 0 0 18 4,-2.1 3,-2.1 -2,-0.3 4,-0.3 -0.980 40.2-120.7-150.8 151.5 -26.6 14.0 -7.9 56 57 A P T 3 S+ 0 0 64 0, 0.0 32,-0.1 0, 0.0 4,-0.0 0.623 110.0 73.8 -61.7 -11.5 -26.6 13.6 -4.1 57 58 A S T 3 S- 0 0 41 2,-0.1 154,-0.0 124,-0.0 -3,-0.0 0.560 126.7 -89.9 -75.4 -12.2 -25.4 17.2 -4.2 58 59 A G S < S+ 0 0 53 -3,-2.1 2,-0.3 1,-0.4 -1,-0.0 0.454 81.5 134.1 117.3 2.5 -29.0 18.3 -5.1 59 60 A L + 0 0 2 -4,-0.3 -4,-2.1 2,-0.0 -1,-0.4 -0.687 18.1 162.4 -78.1 136.7 -29.1 18.3 -8.9 60 61 A D B +I 54 0B 103 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.653 20.2 131.1-157.1 92.4 -32.3 16.6 -10.4 61 62 A V - 0 0 35 -8,-2.7 2,-0.4 -2,-0.2 176,-0.0 -0.866 46.3-130.5-137.3 167.7 -33.1 17.3 -14.0 62 63 A E + 0 0 156 -2,-0.3 2,-0.3 174,-0.1 -2,-0.0 -0.982 34.3 155.2-119.4 138.7 -34.0 15.8 -17.3 63 64 A R - 0 0 88 -2,-0.4 -2,-0.1 -12,-0.0 -10,-0.0 -0.928 49.4-101.0-159.0 138.3 -32.1 16.8 -20.5 64 65 A D > - 0 0 75 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.442 29.1-147.8 -65.0 128.2 -31.6 15.0 -23.8 65 66 A P H > S+ 0 0 9 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.871 93.5 47.8 -68.7 -37.1 -28.1 13.6 -23.7 66 67 A I H > S+ 0 0 36 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.929 111.5 49.7 -70.1 -42.7 -27.4 13.9 -27.4 67 68 A E H > S+ 0 0 142 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.917 114.0 46.8 -60.6 -42.6 -28.6 17.5 -27.6 68 69 A Y H X S+ 0 0 5 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.952 113.6 47.5 -63.1 -47.2 -26.4 18.4 -24.6 69 70 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.903 110.5 50.6 -62.6 -43.6 -23.4 16.6 -26.0 70 71 A K H < S+ 0 0 108 -4,-2.8 4,-0.5 2,-0.2 -1,-0.2 0.873 111.9 48.4 -66.8 -34.3 -23.7 18.1 -29.5 71 72 A F H >< S+ 0 0 50 -4,-1.8 3,-1.2 -5,-0.3 4,-0.3 0.956 113.9 46.4 -64.0 -49.0 -23.9 21.6 -27.9 72 73 A M H >X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.3 3,-1.8 0.775 94.5 75.6 -69.0 -25.3 -20.9 21.0 -25.7 73 74 A E T 3< S+ 0 0 61 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.805 91.9 57.7 -53.2 -32.6 -18.8 19.5 -28.5 74 75 A R T <4 S+ 0 0 184 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.711 125.0 13.8 -67.3 -25.6 -18.4 23.1 -29.8 75 76 A Y T <4 S+ 0 0 75 -3,-1.8 -28,-0.3 -4,-0.3 -2,-0.2 0.694 101.0 88.7-127.6 -37.9 -16.8 24.4 -26.5 76 77 A A < - 0 0 1 -4,-3.1 -28,-0.2 1,-0.1 3,-0.1 -0.430 61.8-140.3 -82.2 151.8 -15.7 21.7 -24.1 77 78 A V S S- 0 0 0 -30,-2.2 2,-0.3 1,-0.3 -29,-0.2 0.789 85.7 -25.5 -73.3 -27.5 -12.3 20.0 -24.0 78 79 A G E -b 48 0A 0 -31,-1.0 -29,-1.9 26,-0.2 2,-0.4 -0.955 65.9-111.2-168.9 172.2 -14.1 16.7 -23.2 79 80 A L E -bc 49 106A 2 26,-2.3 28,-3.0 -2,-0.3 2,-0.5 -0.947 15.2-152.7-117.5 147.0 -17.3 15.3 -21.8 80 81 A S E -bc 50 107A 2 -31,-2.4 -29,-3.0 -2,-0.4 2,-0.6 -0.978 9.6-162.5-114.6 127.9 -17.8 13.3 -18.6 81 82 A I E -bc 51 108A 0 26,-2.7 28,-2.7 -2,-0.5 2,-0.7 -0.949 12.5-142.6-113.6 117.7 -20.7 11.0 -18.4 82 83 A T E + c 0 109A 3 -31,-2.1 9,-0.4 -2,-0.6 -29,-0.2 -0.720 20.5 178.7 -81.1 115.0 -21.8 9.8 -15.0 83 84 A T + 0 0 0 26,-1.9 2,-0.2 -2,-0.7 27,-0.2 0.421 38.4 119.5-100.4 -0.9 -22.9 6.1 -15.4 84 85 A E - 0 0 2 25,-0.8 6,-2.7 1,-0.1 4,-0.3 -0.508 48.4-160.6 -67.4 131.5 -23.8 5.4 -11.8 85 86 A E S > S+ 0 0 94 4,-0.2 4,-0.7 -2,-0.2 -1,-0.1 0.846 70.8 45.2 -86.0 -43.9 -27.5 4.4 -11.8 86 87 A K T 4 S+ 0 0 113 2,-0.2 -1,-0.1 1,-0.1 -2,-0.0 0.877 125.2 21.6 -80.8 -40.7 -29.0 4.8 -8.3 87 88 A Y T 4 S+ 0 0 48 -33,-0.1 -1,-0.1 1,-0.1 -2,-0.1 0.659 134.8 33.6-101.5 -23.1 -27.8 8.1 -7.1 88 89 A F T 4 S- 0 0 20 -4,-0.3 -34,-1.6 -33,-0.1 -35,-0.6 0.400 94.7-128.5-116.2 -1.8 -26.9 9.9 -10.4 89 90 A N < + 0 0 57 -4,-0.7 -4,-0.2 -36,-0.2 -36,-0.1 0.785 59.1 145.7 57.0 32.0 -29.6 8.4 -12.7 90 91 A G - 0 0 7 -6,-2.7 2,-0.3 -38,-0.1 -7,-0.2 -0.324 28.6-169.1 -90.6 175.3 -26.9 7.4 -15.2 91 92 A S > - 0 0 34 -9,-0.4 4,-1.5 1,-0.1 -7,-0.1 -0.984 35.7-118.9-160.4 155.9 -26.6 4.4 -17.5 92 93 A Y H > S+ 0 0 19 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.872 114.6 58.0 -62.8 -38.2 -24.2 2.6 -19.8 93 94 A E H > S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.873 101.7 55.9 -60.6 -36.4 -26.5 3.3 -22.8 94 95 A T H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.934 109.8 45.6 -61.2 -46.4 -26.2 7.1 -22.1 95 96 A L H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 5,-0.3 0.936 112.1 51.5 -58.8 -48.8 -22.4 6.8 -22.3 96 97 A R H X S+ 0 0 86 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.933 112.3 45.8 -56.0 -48.9 -22.6 4.7 -25.5 97 98 A K H < S+ 0 0 84 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.907 115.8 44.7 -64.7 -43.6 -24.9 7.2 -27.2 98 99 A I H >X S+ 0 0 0 -4,-2.2 3,-1.8 -5,-0.2 4,-0.9 0.948 111.9 50.9 -66.9 -47.1 -22.9 10.3 -26.2 99 100 A A H 3< S+ 0 0 8 -4,-2.8 3,-0.3 1,-0.3 -1,-0.2 0.836 113.0 48.0 -62.2 -30.4 -19.5 8.8 -27.1 100 101 A S T 3< S+ 0 0 57 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.455 108.6 56.0 -83.9 -6.2 -20.9 7.8 -30.5 101 102 A S T <4 S+ 0 0 38 -3,-1.8 2,-0.3 -4,-0.4 -2,-0.2 0.526 106.5 41.1-104.5 -10.8 -22.4 11.3 -31.1 102 103 A V < - 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