==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-MAR-07 2P0U . COMPND 2 MOLECULE: STILBENECARBOXYLATE SYNTHASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: MARCHANTIA POLYMORPHA; . AUTHOR F.BOREL,G.SCHROEDER,J.SCHROEDER,J.-L.FERRER . 802 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27879.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 571 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 14.7 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 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 46 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 235 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.6 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 2 0 0 2 4 4 0 2 0 1 3 0 0 0 2 0 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 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 PARALLEL BRIDGES PER LADDER . 5 3 0 2 1 1 2 4 2 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 . 3 2 0 0 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 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 8 A H 0 0 179 0, 0.0 4,-0.0 0, 0.0 10,-0.0 0.000 360.0 360.0 360.0 150.2 -7.5 28.6 26.3 2 9 A H > - 0 0 123 10,-0.1 3,-2.4 2,-0.0 5,-0.3 0.727 360.0-151.0 -85.6 -23.9 -10.7 29.9 27.9 3 10 A H T 3 S- 0 0 131 1,-0.3 3,-0.3 2,-0.1 4,-0.1 0.825 80.9 -40.6 55.9 34.2 -12.5 26.6 28.0 4 11 A G T 3 S- 0 0 55 1,-0.2 -1,-0.3 2,-0.1 -2,-0.0 0.022 84.8-116.8 102.7 -27.1 -15.8 28.4 27.6 5 12 A G S < S+ 0 0 35 -3,-2.4 -1,-0.2 2,-0.1 -2,-0.1 0.626 77.2 126.4 70.2 18.3 -14.6 31.1 30.0 6 13 A L S S+ 0 0 161 -3,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.802 84.4 19.9 -77.3 -29.7 -17.2 30.5 32.7 7 14 A V >> + 0 0 98 -5,-0.3 4,-2.0 -4,-0.1 3,-1.6 -0.490 70.0 160.5-138.6 65.2 -14.8 30.1 35.6 8 15 A P H 3> S+ 0 0 50 0, 0.0 4,-0.7 0, 0.0 696,-0.1 0.749 71.0 64.8 -59.2 -28.2 -11.5 31.8 34.4 9 16 A R H 34 S+ 0 0 121 694,-0.3 694,-0.1 1,-0.2 695,-0.0 0.711 118.0 25.8 -69.8 -18.4 -10.1 32.1 38.0 10 17 A G H <4 S+ 0 0 58 -3,-1.6 -1,-0.2 1,-0.0 693,-0.0 0.660 112.4 60.8-118.9 -19.7 -10.0 28.4 38.3 11 18 A S H < S+ 0 0 47 -4,-2.0 -2,-0.1 -9,-0.1 691,-0.0 0.547 77.7 104.7 -88.4 -7.3 -9.7 26.8 34.8 12 19 A H S < S- 0 0 35 -4,-0.7 8,-0.1 -5,-0.2 690,-0.1 -0.293 79.2-118.7 -69.3 160.4 -6.3 28.5 33.9 13 20 A G S S+ 0 0 36 7,-0.4 2,-0.6 6,-0.1 -1,-0.1 0.377 74.1 116.4 -84.1 6.3 -3.2 26.2 34.1 14 21 A G + 0 0 8 6,-0.2 2,-0.3 5,-0.1 5,-0.2 -0.654 34.8 121.1 -83.2 119.2 -1.4 28.2 36.8 15 22 A S B > S-A 18 0A 43 3,-2.1 3,-0.6 -2,-0.6 5,-0.1 -0.912 77.2 -80.2-156.9-179.1 -0.8 26.3 40.0 16 23 A S T 3 S+ 0 0 60 -2,-0.3 623,-0.2 1,-0.2 411,-0.0 0.749 132.2 31.1 -63.9 -22.4 2.1 25.2 42.3 17 24 A R T 3 S+ 0 0 120 410,-0.2 2,-0.3 622,-0.1 -1,-0.2 0.351 121.0 46.7-117.5 4.2 2.6 22.2 39.9 18 25 A S B < S-A 15 0A 46 -3,-0.6 -3,-2.1 409,-0.0 2,-0.4 -0.946 74.9-113.6-143.1 164.3 1.6 23.7 36.6 19 26 A R - 0 0 26 -2,-0.3 -5,-0.1 -5,-0.2 -6,-0.1 -0.816 4.7-145.7-110.3 143.5 2.2 26.7 34.4 20 27 A L S S+ 0 0 25 -2,-0.4 2,-0.5 1,-0.2 -7,-0.4 0.912 96.3 37.3 -62.2 -46.6 -0.2 29.5 33.3 21 28 A I S S- 0 0 68 631,-0.4 -1,-0.2 -8,-0.1 172,-0.0 -0.945 94.5-117.1-114.2 128.4 1.7 29.8 30.0 22 29 A A - 0 0 54 -2,-0.5 171,-2.4 170,-0.1 2,-0.2 -0.194 19.1-140.7 -65.1 149.6 3.1 26.8 28.2 23 30 A Q - 0 0 59 169,-0.3 168,-0.2 1,-0.1 169,-0.2 -0.513 31.7 -92.2 -99.6 172.4 6.7 26.1 27.5 24 31 A A - 0 0 4 166,-1.9 -1,-0.1 -2,-0.2 169,-0.1 -0.332 23.9-144.8 -81.6 169.4 8.1 24.6 24.3 25 32 A V S S+ 0 0 115 2,-0.1 395,-0.3 -2,-0.1 -1,-0.1 0.867 70.8 52.3-100.6 -54.3 8.7 20.8 23.8 26 33 A G S S- 0 0 12 1,-0.2 393,-0.1 393,-0.1 -2,-0.1 -0.184 94.9 -77.3 -82.8 176.0 11.8 20.4 21.6 27 34 A P - 0 0 9 0, 0.0 211,-0.4 0, 0.0 -1,-0.2 -0.330 56.6 -94.6 -68.5 152.4 15.3 21.7 21.9 28 35 A A - 0 0 0 222,-0.4 222,-3.0 209,-0.2 2,-0.3 -0.472 50.1-157.8 -66.2 138.6 15.9 25.3 20.8 29 36 A T E -BC 236 249B 4 207,-2.2 207,-2.2 220,-0.2 2,-0.7 -0.890 22.6-118.4-124.1 154.0 17.0 25.4 17.2 30 37 A V E +BC 235 248B 0 218,-3.1 217,-2.7 -2,-0.3 218,-0.8 -0.813 34.1 174.4 -86.6 115.4 19.0 27.7 14.9 31 38 A L E - 0 0 5 203,-3.0 214,-0.3 -2,-0.7 2,-0.3 0.620 61.9 -6.3 -98.4 -17.8 16.4 28.6 12.2 32 39 A A E -B 234 0B 0 202,-0.9 202,-2.2 2,-0.0 2,-0.3 -0.951 55.8-154.3-171.5 156.0 18.4 31.2 10.4 33 40 A M E +B 233 0B 9 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.994 14.0 176.1-143.3 133.8 21.7 33.2 10.5 34 41 A G E -B 232 0B 6 198,-3.0 198,-2.8 -2,-0.3 2,-0.3 -0.946 4.2-172.2-136.0 157.0 22.6 36.6 9.1 35 42 A K E -B 231 0B 58 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.934 4.4-172.5-144.3 167.8 25.6 38.9 9.2 36 43 A A E -B 230 0B 16 194,-2.2 194,-2.5 -2,-0.3 84,-0.1 -0.978 1.8-170.2-159.9 149.8 26.7 42.4 8.2 37 44 A V - 0 0 44 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.960 34.5 -96.1-139.7 155.2 29.9 44.5 8.1 38 45 A P - 0 0 5 0, 0.0 44,-0.1 0, 0.0 43,-0.1 -0.230 36.5-112.7 -68.4 166.9 30.6 48.1 7.4 39 46 A A S S+ 0 0 91 41,-0.1 2,-0.5 43,-0.1 43,-0.1 0.814 85.2 94.3 -72.5 -34.1 31.7 49.3 3.9 40 47 A N E -J 81 0C 54 41,-0.9 41,-2.7 1,-0.0 2,-0.5 -0.485 59.6-159.3 -69.9 116.8 35.3 50.4 4.5 41 48 A V E -J 80 0C 68 -2,-0.5 2,-0.6 39,-0.2 39,-0.2 -0.839 5.4-167.8 -98.9 123.5 37.7 47.6 3.7 42 49 A F E -J 79 0C 33 37,-3.0 37,-1.8 -2,-0.5 2,-0.2 -0.941 16.5-138.8-115.3 113.2 41.2 47.9 5.2 43 50 A E E > -J 78 0C 96 -2,-0.6 3,-0.6 35,-0.2 4,-0.4 -0.511 7.4-143.1 -69.4 131.4 43.8 45.4 3.8 44 51 A Q G > S+ 0 0 4 33,-2.0 3,-1.0 -2,-0.2 -1,-0.1 0.842 93.2 69.8 -65.4 -34.6 46.0 44.0 6.5 45 52 A A G 3 S+ 0 0 67 32,-0.5 -1,-0.2 1,-0.3 27,-0.1 0.865 115.9 22.5 -51.9 -41.2 49.1 44.1 4.4 46 53 A T G X> S+ 0 0 81 -3,-0.6 4,-1.4 1,-0.1 3,-0.6 0.222 89.0 108.0-114.0 15.5 49.3 47.9 4.4 47 54 A Y H <> S+ 0 0 9 -3,-1.0 4,-3.3 -4,-0.4 5,-0.3 0.892 73.0 64.5 -59.9 -38.4 47.3 48.7 7.6 48 55 A P H 3> S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.891 100.6 50.7 -52.9 -41.2 50.5 49.7 9.4 49 56 A D H <> S+ 0 0 69 -3,-0.6 4,-1.9 2,-0.2 -2,-0.2 0.960 115.3 41.2 -60.7 -52.7 51.0 52.6 7.0 50 57 A F H X S+ 0 0 38 -4,-1.4 4,-3.2 2,-0.2 5,-0.3 0.943 116.5 50.2 -58.8 -50.6 47.5 53.9 7.4 51 58 A F H X S+ 0 0 0 -4,-3.3 4,-1.8 1,-0.2 -2,-0.2 0.915 113.7 42.4 -57.4 -49.8 47.5 53.3 11.2 52 59 A F H <>S+ 0 0 0 -4,-2.8 5,-2.8 -5,-0.3 6,-0.6 0.813 115.9 51.2 -71.4 -26.0 50.8 55.0 11.9 53 60 A N H ><5S+ 0 0 89 -4,-1.9 3,-1.7 -5,-0.3 -2,-0.2 0.977 112.4 43.6 -70.9 -55.1 49.9 57.9 9.6 54 61 A I H 3<5S+ 0 0 19 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.791 117.2 46.3 -61.9 -29.8 46.5 58.5 11.2 55 62 A T T 3<5S- 0 0 6 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.368 109.1-124.4 -94.0 5.4 47.9 58.2 14.7 56 63 A N T < 5S+ 0 0 128 -3,-1.7 -3,-0.2 -4,-0.1 3,-0.2 0.909 70.1 130.8 53.4 49.5 50.9 60.4 13.8 57 64 A S > < + 0 0 4 -5,-2.8 3,-2.0 -6,-0.1 7,-0.2 0.123 19.6 117.7-117.1 19.7 53.4 57.8 15.0 58 65 A N T 3 + 0 0 84 -6,-0.6 -1,-0.1 1,-0.3 -5,-0.1 0.692 67.2 70.8 -61.2 -16.7 55.7 57.8 11.9 59 66 A D T 3 S+ 0 0 122 1,-0.2 -1,-0.3 -3,-0.2 3,-0.1 0.312 87.5 70.1 -82.0 9.6 58.5 59.0 14.2 60 67 A K <> + 0 0 57 -3,-2.0 4,-2.2 1,-0.1 -1,-0.2 -0.544 55.4 158.7-125.2 64.9 58.4 55.5 15.8 61 68 A P H > S+ 0 0 91 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.808 74.7 52.8 -56.9 -36.0 59.8 53.3 13.0 62 69 A A H > S+ 0 0 77 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.926 110.5 46.5 -67.9 -44.8 60.8 50.5 15.3 63 70 A L H > S+ 0 0 10 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.875 112.8 51.5 -64.9 -36.1 57.3 50.3 16.8 64 71 A K H X S+ 0 0 49 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.925 107.5 51.0 -66.2 -44.5 55.9 50.3 13.3 65 72 A A H X S+ 0 0 44 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.868 111.0 50.1 -60.2 -36.3 58.2 47.5 12.2 66 73 A K H X S+ 0 0 77 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.915 110.9 48.3 -67.8 -42.8 56.9 45.6 15.2 67 74 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.883 108.7 54.3 -65.1 -37.8 53.3 46.3 14.3 68 75 A Q H X S+ 0 0 48 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.900 107.6 50.0 -63.3 -40.7 54.0 45.2 10.7 69 76 A R H X S+ 0 0 146 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.885 111.3 49.5 -65.6 -37.5 55.3 41.9 11.9 70 77 A I H < S+ 0 0 34 -4,-1.8 3,-0.4 2,-0.2 4,-0.4 0.938 112.4 46.4 -66.3 -46.5 52.2 41.4 14.0 71 78 A C H >< S+ 0 0 2 -4,-2.7 3,-0.9 1,-0.2 5,-0.4 0.886 109.9 54.8 -63.1 -38.9 49.8 42.3 11.2 72 79 A D H 3< S+ 0 0 87 -4,-2.4 3,-0.2 1,-0.2 -1,-0.2 0.777 116.3 37.0 -66.1 -27.1 51.7 39.9 8.8 73 80 A K T 3< S+ 0 0 168 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.272 88.8 98.5-108.4 10.1 51.3 37.0 11.2 74 81 A S S < S- 0 0 4 -3,-0.9 -1,-0.1 -4,-0.4 -2,-0.1 0.574 89.0-124.2 -74.6 -11.6 47.8 37.8 12.4 75 82 A G S S+ 0 0 45 1,-0.3 2,-0.4 -3,-0.2 271,-0.1 0.566 73.1 125.4 77.1 8.0 46.1 35.3 10.1 76 83 A I + 0 0 12 -5,-0.4 -1,-0.3 1,-0.1 267,-0.2 -0.870 38.0 177.2-106.7 132.4 44.1 38.3 8.8 77 84 A K S S- 0 0 119 266,-2.5 -33,-2.0 -2,-0.4 -32,-0.5 0.759 72.3 -11.9 -98.0 -34.7 43.8 39.4 5.2 78 85 A K E -J 43 0C 40 265,-1.6 -1,-0.4 264,-0.3 2,-0.3 -0.991 53.6-155.1-162.4 161.3 41.4 42.2 5.7 79 86 A R E -J 42 0C 2 -37,-1.8 -37,-3.0 -2,-0.3 2,-0.5 -0.946 18.5-129.2-138.3 157.3 39.0 43.9 8.1 80 87 A H E -J 41 0C 20 265,-0.4 148,-2.3 148,-0.4 2,-0.3 -0.935 28.1-177.2-112.2 131.9 35.9 46.1 7.7 81 88 A F E -J 40 0C 9 -41,-2.7 -41,-0.9 -2,-0.5 123,-0.1 -0.962 34.5-156.3-132.1 146.9 35.6 49.4 9.6 82 89 A Y S S+ 0 0 29 -2,-0.3 5,-0.1 -43,-0.1 -1,-0.1 0.840 84.2 83.8 -80.7 -37.7 33.0 52.1 10.0 83 90 A L + 0 0 6 -3,-0.1 2,-0.3 -43,-0.1 -2,-0.1 -0.315 58.4 163.9 -64.9 144.8 35.9 54.4 10.9 84 91 A D > - 0 0 44 1,-0.0 4,-2.3 -2,-0.0 5,-0.2 -0.861 54.5 -79.9-148.1-178.9 37.9 55.9 8.0 85 92 A Q H > S+ 0 0 110 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.905 125.2 51.1 -56.1 -45.3 40.4 58.8 7.5 86 93 A K H > S+ 0 0 137 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.943 111.4 44.9 -58.6 -54.1 37.7 61.5 7.5 87 94 A I H 4 S+ 0 0 45 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.914 114.6 49.3 -59.5 -43.5 36.0 60.4 10.7 88 95 A L H >< S+ 0 0 1 -4,-2.3 3,-0.8 1,-0.2 7,-0.2 0.853 108.8 52.2 -66.0 -34.2 39.3 60.0 12.5 89 96 A E H 3< S+ 0 0 115 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.803 107.2 53.7 -71.0 -27.1 40.5 63.4 11.4 90 97 A S T 3< S+ 0 0 69 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.527 113.3 45.2 -81.8 -6.9 37.2 64.8 12.8 91 98 A N X + 0 0 34 -3,-0.8 3,-1.7 -4,-0.4 4,-0.5 -0.492 65.6 166.4-135.9 64.4 38.0 63.2 16.1 92 99 A P G > S+ 0 0 89 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.791 72.5 65.7 -49.5 -37.3 41.7 63.9 16.9 93 100 A A G > S+ 0 0 17 1,-0.3 3,-1.3 2,-0.2 6,-0.4 0.850 97.4 56.7 -57.5 -33.9 41.4 62.8 20.5 94 101 A M G < S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.2 117,-0.1 0.695 99.6 59.6 -70.8 -19.2 40.7 59.3 19.2 95 102 A C G < S+ 0 0 7 -3,-1.6 -1,-0.2 -4,-0.5 -2,-0.2 0.362 94.5 81.5 -90.8 4.4 44.0 59.3 17.3 96 103 A T S < S- 0 0 35 -3,-1.3 115,-2.2 -4,-0.2 -40,-0.0 -0.417 87.6-112.5 -99.0 179.8 46.1 59.8 20.5 97 104 A Y S S- 0 0 73 113,-0.2 -1,-0.1 -2,-0.1 116,-0.1 0.960 95.8 -15.4 -79.5 -53.7 47.2 57.2 23.0 98 105 A M S S+ 0 0 77 112,-0.1 2,-0.1 2,-0.1 3,-0.1 0.092 85.8 137.9-143.7 28.4 45.2 58.2 26.1 99 106 A E S S- 0 0 122 -6,-0.4 -3,-0.1 1,-0.1 0, 0.0 -0.483 71.3 -79.7 -76.7 151.2 43.7 61.7 25.8 100 107 A T S S+ 0 0 59 1,-0.2 172,-0.3 -2,-0.1 -1,-0.1 -0.252 75.1 135.2 -49.7 124.5 40.1 62.2 27.0 101 108 A S >> + 0 0 0 170,-3.2 4,-2.1 -3,-0.1 3,-0.8 0.371 21.3 113.9-156.5 1.4 37.9 60.9 24.2 102 109 A L H 3> S+ 0 0 0 169,-2.5 4,-3.1 1,-0.3 5,-0.2 0.884 80.9 54.6 -50.4 -44.7 35.1 58.8 25.5 103 110 A N H 3> S+ 0 0 67 168,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.848 108.6 48.8 -60.7 -34.3 32.4 61.3 24.4 104 111 A C H <> S+ 0 0 35 -3,-0.8 4,-1.4 2,-0.2 -1,-0.2 0.930 114.6 45.3 -68.6 -46.1 33.7 61.3 20.8 105 112 A R H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.899 110.2 54.0 -63.9 -44.4 33.7 57.5 20.8 106 113 A Q H X S+ 0 0 12 -4,-3.1 4,-2.5 -5,-0.2 5,-0.2 0.913 104.9 53.9 -59.3 -43.8 30.3 57.1 22.4 107 114 A E H X S+ 0 0 160 -4,-1.7 4,-0.8 -5,-0.2 -1,-0.2 0.897 113.7 42.5 -59.0 -40.5 28.6 59.4 19.8 108 115 A I H X S+ 0 0 20 -4,-1.4 4,-1.9 1,-0.2 3,-0.5 0.956 117.5 44.0 -69.7 -52.6 30.0 57.2 17.0 109 116 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.815 104.4 62.4 -64.7 -36.3 29.3 53.8 18.5 110 117 A V H < S+ 0 0 50 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.850 113.7 35.4 -59.8 -36.3 25.8 54.6 19.8 111 118 A A H X S+ 0 0 66 -4,-0.8 4,-1.0 -3,-0.5 -2,-0.2 0.847 119.3 48.2 -86.5 -37.7 24.5 55.2 16.2 112 119 A Q H X S+ 0 0 24 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.850 100.9 61.7 -73.6 -38.8 26.6 52.5 14.4 113 120 A V H X S+ 0 0 2 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.956 109.3 40.0 -56.6 -53.8 26.0 49.5 16.6 114 121 A P H > S+ 0 0 7 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.841 113.3 56.0 -66.2 -30.2 22.2 49.4 16.1 115 122 A K H X S+ 0 0 105 -4,-1.0 4,-1.7 2,-0.2 -2,-0.2 0.941 111.9 41.6 -64.9 -47.2 22.5 50.2 12.4 116 123 A L H X S+ 0 0 2 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.884 114.0 53.3 -67.5 -38.1 24.9 47.3 11.8 117 124 A A H X S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.3 -1,-0.2 0.881 105.9 54.0 -64.7 -38.0 22.7 45.0 14.0 118 125 A K H X S+ 0 0 68 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.907 108.2 49.3 -62.7 -42.3 19.7 46.0 12.0 119 126 A E H X S+ 0 0 82 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.923 113.5 45.4 -63.4 -45.4 21.4 44.9 8.7 120 127 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 112,-0.3 0.930 114.3 49.6 -63.0 -45.7 22.5 41.6 10.2 121 128 A S H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.892 107.6 53.5 -61.3 -42.5 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52.6 -66.9 -41.6 29.8 16.5 27.3 298 305 A K H <>S+ 0 0 5 -4,-2.6 5,-2.1 1,-0.2 -2,-0.2 0.898 112.1 44.9 -60.1 -41.9 31.8 14.8 24.5 299 306 A N H ><5S+ 0 0 50 -4,-2.3 3,-1.3 -5,-0.2 -1,-0.2 0.844 105.7 62.5 -71.1 -33.1 31.4 11.4 26.1 300 307 A L H 3<5S+ 0 0 93 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.866 104.8 46.4 -60.1 -37.0 27.7 12.1 26.7 301 308 A V T 3<5S- 0 0 14 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.434 121.3-107.3 -86.7 0.8 27.1 12.3 23.0 302 309 A G T < 5S+ 0 0 49 -3,-1.3 2,-0.4 1,-0.3 -3,-0.2 0.634 71.2 140.7 86.4 13.7 29.1 9.2 22.3 303 310 A A < + 0 0 8 -5,-2.1 -1,-0.3 1,-0.1 -2,-0.1 -0.750 24.8 176.4 -92.1 136.6 32.2 10.8 20.7 304 311 A S + 0 0 95 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.657 69.7 51.4-107.4 -26.9 35.6 9.3 21.7 305 312 A S S > S- 0 0 44 1,-0.1 3,-1.8 -7,-0.1 4,-0.2 -0.892 76.5-134.1-113.7 143.0 37.7 11.5 19.4 306 313 A W G > S+ 0 0 27 -2,-0.4 3,-1.1 22,-0.3 -1,-0.1 0.743 106.4 67.2 -64.6 -20.5 37.6 15.2 19.3 307 314 A N G 3 S+ 0 0 41 1,-0.2 -1,-0.3 22,-0.1 22,-0.0 0.526 82.8 72.3 -77.2 -6.8 37.6 14.8 15.5 308 315 A E G < S+ 0 0 89 -3,-1.8 70,-0.5 2,-0.1 69,-0.4 0.536 94.1 67.6 -83.9 -5.4 34.2 13.2 15.6 309 316 A L S < S- 0 0 1 -3,-1.1 70,-0.3 -4,-0.2 2,-0.2 -0.772 78.6-129.0-113.4 155.5 32.7 16.7 16.3 310 317 A F E -h 379 0B 3 68,-2.0 70,-1.9 -2,-0.3 2,-0.4 -0.609 28.7-142.2 -96.6 165.6 32.5 19.8 14.3 311 318 A W E -h 380 0B 1 23,-0.5 2,-0.3 68,-0.2 70,-0.2 -0.983 28.5-179.3-138.8 146.2 33.7 23.2 15.6 312 319 A A E +h 381 0B 0 68,-2.2 70,-2.8 -2,-0.4 2,-0.4 -0.843 27.7 177.9-137.9 92.1 32.9 26.9 15.7 313 320 A V E -h 382 0B 7 -2,-0.3 70,-0.2 68,-0.2 68,-0.1 -0.853 38.0-105.8-107.2 134.3 35.6 28.6 17.8 314 321 A H - 0 0 0 68,-2.7 2,-2.3 -2,-0.4 33,-0.1 -0.343 30.9-136.1 -54.2 118.8 35.9 32.3 18.5 315 322 A P + 0 0 0 0, 0.0 2,-2.5 0, 0.0 -1,-0.1 -0.367 38.5 164.0 -78.8 63.3 38.8 33.4 16.2 316 323 A G S S- 0 0 20 -2,-2.3 4,-0.3 1,-0.1 3,-0.1 -0.327 70.9 -44.8 -78.4 59.7 40.5 35.5 18.9 317 324 A G S > S- 0 0 4 -2,-2.5 4,-0.7 1,-0.1 3,-0.1 -0.187 73.5 -81.7 98.4 164.1 43.7 35.6 17.0 318 325 A P H > S+ 0 0 35 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.807 116.3 67.0 -74.5 -30.6 45.5 32.8 15.2 319 326 A A H > S+ 0 0 37 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.864 95.1 54.0 -60.6 -42.7 47.3 31.3 18.3 320 327 A I H > S+ 0 0 3 -4,-0.3 4,-2.3 1,-0.2 5,-0.3 0.928 112.1 46.9 -59.6 -42.2 44.2 30.0 20.1 321 328 A L H X S+ 0 0 0 -4,-0.7 4,-1.9 2,-0.2 -2,-0.2 0.943 114.6 45.6 -64.0 -48.5 43.3 28.1 16.9 322 329 A D H X S+ 0 0 80 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.924 116.7 44.2 -60.8 -47.4 46.8 26.7 16.5 323 330 A Q H X S+ 0 0 70 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.891 115.0 44.5 -69.3 -42.5 47.2 25.7 20.1 324 331 A V H X S+ 0 0 7 -4,-2.3 4,-2.9 -5,-0.3 5,-0.2 0.918 111.9 55.7 -67.9 -40.5 43.8 24.1 20.8 325 332 A E H <>S+ 0 0 13 -4,-1.9 5,-2.5 -5,-0.3 4,-0.2 0.899 111.7 42.7 -55.9 -44.5 44.0 22.3 17.4 326 333 A A H ><5S+ 0 0 72 -4,-1.8 3,-0.9 3,-0.2 -1,-0.2 0.925 113.5 52.0 -69.3 -45.3 47.3 20.7 18.4 327 334 A K H 3<5S+ 0 0 130 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.914 117.2 37.3 -58.2 -47.1 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48.3 -54.3 -53.0 32.6 63.5 53.4 487 93 B K H > S+ 0 0 133 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.917 112.9 45.1 -56.4 -52.3 35.9 61.7 53.2 488 94 B I H 4 S+ 0 0 26 1,-0.2 4,-0.4 2,-0.2 3,-0.3 0.929 114.8 47.8 -61.6 -46.3 35.4 60.0 49.8 489 95 B L H >< S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.860 109.5 52.7 -64.9 -35.0 34.0 63.2 48.2 490 96 B E H 3< S+ 0 0 120 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.793 107.8 52.9 -70.2 -26.0 36.8 65.4 49.5 491 97 B S T 3< S+ 0 0 82 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.515 113.0 45.9 -84.6 -6.0 39.3 62.9 48.1 492 98 B N X + 0 0 36 -3,-0.9 3,-1.7 -4,-0.4 4,-0.4 -0.511 63.6 167.4-136.1 65.9 37.6 63.2 44.7 493 99 B P G > S+ 0 0 87 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.754 72.6 67.8 -51.6 -30.1 37.0 66.9 44.0 494 100 B A G > S+ 0 0 19 1,-0.3 3,-1.3 2,-0.2 6,-0.3 0.856 96.1 55.5 -61.1 -33.4 36.1 66.3 40.3 495 101 B M G < S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.3 117,-0.1 0.642 100.9 59.8 -73.7 -14.1 33.0 64.5 41.5 496 102 B C G < S+ 0 0 11 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.309 94.0 80.2 -96.0 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113.9 37.6-135.6 115.9 35.4 43.6 32.4 550 156 B P S S- 0 0 30 0, 0.0 -163,-0.1 0, 0.0 -377,-0.1 0.548 114.3-120.7 -59.1 158.3 35.2 41.1 34.0 551 157 B G >> - 0 0 5 -2,-0.2 4,-2.0 -165,-0.1 3,-0.5 -0.113 15.7-101.6 -75.4 171.2 31.7 42.2 35.0 552 158 B A H 3> S+ 0 0 8 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.767 118.0 62.8 -62.8 -27.1 30.2 42.9 38.4 553 159 B E H 3> S+ 0 0 1 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.893 106.4 43.3 -68.7 -37.2 28.4 39.6 38.4 554 160 B L H <> S+ 0 0 6 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.907 112.2 53.5 -72.7 -39.6 31.8 37.7 38.3 555 161 B A H X S+ 0 0 37 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.906 113.6 44.2 -59.3 -39.0 33.2 40.0 40.9 556 162 B T H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.931 110.1 53.0 -71.1 -46.0 30.2 39.2 43.1 557 163 B A H X>S+ 0 0 5 -4,-2.6 5,-2.2 1,-0.2 4,-1.5 0.874 110.1 50.9 -56.9 -37.1 30.3 35.4 42.4 558 164 B K H <5S+ 0 0 93 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.918 108.5 49.5 -67.6 -44.5 34.0 35.5 43.5 559 165 B L H <5S+ 0 0 87 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.871 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