==== 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 LIGASE 07-MAR-07 2P2Q . COMPND 2 MOLECULE: ACETYL-COENZYME A SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR A.S.REGER,A.M.GULICK . 1270 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47295.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 899 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 166 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 99 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 325 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 33 2.6 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 5 3 3 4 7 6 3 0 4 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 6 12 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 . 16 4 2 5 5 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 5 0 1 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 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 K 0 0 140 0, 0.0 2,-0.6 0, 0.0 427,-0.2 0.000 360.0 360.0 360.0 137.3 -20.3 16.6 6.9 2 7 A H B -A 427 0A 41 425,-2.7 425,-1.7 3,-0.0 2,-0.1 -0.952 360.0-139.2-104.7 117.0 -18.4 18.6 4.3 3 8 A A - 0 0 70 -2,-0.6 422,-0.1 423,-0.2 423,-0.0 -0.375 29.0 -96.2 -66.8 152.0 -16.8 16.4 1.6 4 9 A I - 0 0 44 -2,-0.1 2,-0.1 420,-0.1 -1,-0.1 -0.555 43.9-122.7 -70.8 124.2 -13.3 17.2 0.4 5 10 A P >> - 0 0 40 0, 0.0 4,-2.7 0, 0.0 3,-0.7 -0.468 15.6-117.9 -74.1 145.7 -13.5 19.3 -2.8 6 11 A A H 3> S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.805 111.6 57.4 -46.5 -44.7 -11.8 18.0 -6.0 7 12 A N H 3> S+ 0 0 72 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.897 112.6 40.8 -59.5 -43.1 -9.3 20.9 -6.3 8 13 A I H X> S+ 0 0 0 -3,-0.7 4,-1.9 2,-0.2 3,-1.1 0.913 112.3 56.4 -69.7 -42.9 -8.0 20.1 -2.8 9 14 A A H 3< S+ 0 0 52 -4,-2.7 -2,-0.2 1,-0.2 3,-0.2 0.912 105.5 53.6 -51.1 -42.0 -8.1 16.4 -3.5 10 15 A D H 3< S+ 0 0 142 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.684 121.8 24.7 -70.5 -21.6 -5.9 17.0 -6.6 11 16 A R H << S+ 0 0 75 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.497 85.1 132.0-122.1 -7.9 -3.1 18.8 -4.8 12 17 A C < - 0 0 21 -4,-1.9 3,-0.2 -3,-0.2 274,-0.1 -0.180 47.7-149.5 -68.0 140.4 -3.2 17.7 -1.2 13 18 A L S S+ 0 0 61 1,-0.3 2,-0.4 273,-0.2 -1,-0.1 0.833 90.5 35.2 -72.8 -31.4 -0.0 16.6 0.5 14 19 A I S S- 0 0 7 272,-0.2 409,-0.3 4,-0.0 -1,-0.3 -0.984 71.5-171.3-129.2 115.2 -1.9 14.2 2.8 15 20 A N > - 0 0 54 -2,-0.4 4,-2.3 -3,-0.2 409,-0.3 -0.348 46.2 -88.1 -89.7 178.9 -5.0 12.3 1.6 16 21 A P H > S+ 0 0 47 0, 0.0 4,-2.0 0, 0.0 408,-0.1 0.901 127.5 47.6 -56.0 -43.9 -7.3 10.2 3.8 17 22 A E H > S+ 0 0 127 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.895 111.4 50.2 -65.3 -44.1 -5.2 7.0 3.5 18 23 A Q H > S+ 0 0 77 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.867 108.7 52.7 -64.3 -37.3 -1.9 8.8 4.2 19 24 A Y H X S+ 0 0 7 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.920 112.3 45.7 -61.9 -44.2 -3.4 10.4 7.3 20 25 A E H X S+ 0 0 104 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.921 116.5 44.1 -62.7 -47.4 -4.4 6.9 8.5 21 26 A T H X S+ 0 0 99 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.939 118.5 43.0 -64.0 -50.3 -1.0 5.4 7.7 22 27 A K H X S+ 0 0 58 -4,-3.1 4,-2.7 -5,-0.2 -2,-0.2 0.913 113.2 51.5 -67.2 -40.7 1.0 8.3 9.1 23 28 A Y H X S+ 0 0 45 -4,-2.6 4,-0.9 -5,-0.3 415,-0.4 0.939 111.1 48.8 -58.3 -46.9 -1.2 8.6 12.2 24 29 A K H X S+ 0 0 40 -4,-2.2 4,-2.4 1,-0.2 3,-0.4 0.867 113.0 46.1 -62.7 -42.1 -0.9 4.9 13.0 25 30 A Q H X S+ 0 0 67 -4,-2.0 4,-3.1 1,-0.2 8,-0.3 0.911 105.4 61.3 -64.9 -43.8 3.0 4.9 12.6 26 31 A S H < S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.746 115.9 33.5 -52.7 -26.7 3.3 8.1 14.7 27 32 A I H < S+ 0 0 38 -4,-0.9 -2,-0.2 -3,-0.4 -1,-0.2 0.839 121.8 43.6 -98.3 -45.8 1.7 6.1 17.6 28 33 A N H < S+ 0 0 138 -4,-2.4 -3,-0.2 1,-0.3 -2,-0.2 0.801 133.8 15.7 -72.2 -34.8 3.0 2.6 17.0 29 34 A D X + 0 0 62 -4,-3.1 4,-2.3 -5,-0.2 -1,-0.3 -0.597 65.1 168.2-143.6 79.8 6.6 3.7 16.2 30 35 A P H > S+ 0 0 25 0, 0.0 4,-2.9 0, 0.0 5,-0.4 0.814 77.7 58.4 -60.1 -32.2 7.3 7.3 17.3 31 36 A D H > S+ 0 0 73 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.936 110.9 37.0 -72.5 -49.6 11.0 6.9 16.8 32 37 A T H > S+ 0 0 56 3,-0.2 4,-2.1 2,-0.2 5,-0.3 0.919 120.5 51.0 -63.3 -44.8 11.0 5.9 13.1 33 38 A F H X S+ 0 0 4 -4,-2.3 4,-2.6 -8,-0.3 3,-0.3 0.985 120.8 29.9 -57.9 -62.9 8.1 8.4 12.4 34 39 A W H X S+ 0 0 1 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.763 114.3 64.3 -72.8 -24.1 9.6 11.5 14.1 35 40 A G H < S+ 0 0 14 -4,-1.8 -1,-0.2 -5,-0.4 -2,-0.2 0.914 112.8 35.2 -57.0 -45.8 13.1 10.3 13.2 36 41 A E H >< S+ 0 0 124 -4,-2.1 3,-1.6 -3,-0.3 -2,-0.2 0.925 117.6 51.9 -72.0 -48.0 12.1 10.7 9.5 37 42 A Q H >< S+ 0 0 22 -4,-2.6 3,-1.8 -5,-0.3 -2,-0.2 0.796 93.9 72.3 -65.4 -27.7 9.9 13.7 10.0 38 43 A G G >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.3 -1,-0.3 0.656 78.9 79.5 -57.9 -16.5 12.7 15.6 11.9 39 44 A K G < + 0 0 154 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.511 63.2 89.3 -75.7 -4.8 14.4 16.0 8.5 40 45 A I G < S+ 0 0 20 -3,-1.8 2,-0.3 -4,-0.1 -1,-0.3 0.691 92.5 55.3 -60.3 -17.3 12.1 18.9 7.6 41 46 A L S < S- 0 0 5 -3,-1.5 2,-0.4 -4,-0.1 31,-0.1 -0.795 92.4-112.0-112.2 156.6 14.9 20.8 9.4 42 47 A D - 0 0 89 -2,-0.3 2,-0.4 29,-0.2 29,-0.4 -0.744 31.8-156.6 -81.8 132.8 18.6 21.2 8.8 43 48 A W - 0 0 41 -2,-0.4 27,-0.3 1,-0.2 204,-0.0 -0.944 15.3-157.6-113.8 135.6 20.7 19.6 11.6 44 49 A I S S+ 0 0 92 25,-2.2 26,-0.2 -2,-0.4 -1,-0.2 0.973 96.2 12.8 -74.9 -58.5 24.3 20.7 12.4 45 50 A T B S-B 69 0B 70 24,-0.5 24,-2.9 0, 0.0 -1,-0.4 -0.996 99.5-120.7-108.7 123.5 25.1 17.4 14.2 46 51 A P - 0 0 85 0, 0.0 2,-0.1 0, 0.0 24,-0.0 -0.262 23.2-117.8 -53.8 142.6 22.3 14.8 13.5 47 52 A Y - 0 0 26 1,-0.1 3,-0.1 21,-0.1 19,-0.1 -0.460 22.5-174.2 -76.8 154.7 20.3 13.3 16.4 48 53 A Q S S+ 0 0 154 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 0.632 72.9 60.8-110.2 -48.3 20.4 9.6 17.1 49 54 A K + 0 0 114 1,-0.2 18,-0.2 15,-0.0 3,-0.1 -0.431 57.1 171.7 -74.6 151.3 17.8 9.6 19.9 50 55 A V + 0 0 12 1,-0.3 15,-1.8 15,-0.1 2,-0.5 0.520 60.6 29.4-121.6 -80.2 14.2 10.7 19.0 51 56 A K E +D 64 0C 51 13,-0.2 -1,-0.3 14,-0.1 13,-0.2 -0.769 55.5 153.1 -95.2 124.8 11.6 10.2 21.7 52 57 A N E +D 63 0C 78 11,-2.1 11,-0.9 -2,-0.5 2,-0.3 -0.583 28.7 136.7-149.7 79.4 12.7 10.2 25.4 53 58 A T E -D 62 0C 27 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.886 29.0-173.6-135.4 155.3 9.8 11.3 27.5 54 59 A S E -D 61 0C 44 7,-2.3 7,-1.9 -2,-0.3 409,-0.1 -0.971 18.2-175.2-153.3 132.9 7.9 10.6 30.8 55 60 A F E +D 60 0C 6 -2,-0.3 434,-0.8 5,-0.2 435,-0.3 0.244 50.6 130.5-101.8 5.7 4.7 11.8 32.5 56 61 A A E > -D 59 0C 26 3,-0.5 3,-3.1 433,-0.2 2,-0.2 -0.291 66.0 -81.7 -60.7 137.9 5.4 9.7 35.6 57 62 A P T 3 S- 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.634 110.4 -2.4 -71.6 144.3 5.2 11.4 39.1 58 63 A G T 3 S+ 0 0 63 -2,-0.2 -2,-0.1 419,-0.0 422,-0.0 -0.222 123.8 74.3-103.0 66.1 7.6 13.0 40.0 59 64 A N E < +D 56 0C 112 -3,-3.1 2,-0.7 2,-0.0 -3,-0.5 -0.410 52.7 159.8-136.5 54.0 9.7 12.2 37.0 60 65 A V E +D 55 0C 6 -5,-0.2 2,-0.4 416,-0.1 -5,-0.2 -0.746 13.0 159.2 -79.4 116.1 8.2 14.4 34.3 61 66 A S E -D 54 0C 40 -7,-1.9 -7,-2.3 -2,-0.7 2,-0.5 -0.976 20.4-169.7-148.0 121.9 10.9 14.7 31.7 62 67 A I E +D 53 0C 10 -2,-0.4 2,-0.4 408,-0.3 -9,-0.2 -0.949 15.2 161.4-123.4 113.0 10.3 15.6 28.0 63 68 A K E +D 52 0C 81 -11,-0.9 -11,-2.1 -2,-0.5 2,-0.4 -0.998 10.4 180.0-136.0 137.4 13.1 15.3 25.5 64 69 A W E S-D 51 0C 2 -2,-0.4 211,-0.4 -13,-0.2 -13,-0.2 -0.999 74.2 -9.6-136.6 131.3 13.0 15.1 21.7 65 70 A Y S > S+ 0 0 0 -15,-1.8 3,-2.1 -2,-0.4 185,-0.3 0.769 82.1 169.9 56.4 35.0 16.0 14.8 19.3 66 71 A E T 3 + 0 0 46 -16,-0.4 185,-0.4 1,-0.3 184,-0.2 0.671 63.5 48.2 -63.4 -28.4 18.1 15.4 22.3 67 72 A D T 3 S+ 0 0 45 -18,-0.2 -1,-0.3 182,-0.1 2,-0.2 0.289 96.5 97.3 -93.5 13.9 21.6 14.6 21.0 68 73 A G < - 0 0 0 -3,-2.1 182,-2.4 -19,-0.1 2,-0.3 -0.663 58.4-151.7-102.4 152.5 21.1 16.7 17.9 69 74 A T E +BC 45 249B 15 -24,-2.9 -25,-2.2 -2,-0.2 -24,-0.5 -0.941 25.2 144.6-126.7 152.6 22.1 20.3 17.3 70 75 A L E - C 0 248B 0 178,-2.6 178,-2.5 -2,-0.3 2,-0.4 -0.953 39.4-119.4-166.1 170.9 20.6 22.9 15.1 71 76 A N > - 0 0 1 -29,-0.4 4,-1.2 -2,-0.3 -29,-0.2 -0.998 9.4-154.8-128.4 128.9 19.9 26.7 14.7 72 77 A L H > S+ 0 0 2 -2,-0.4 4,-1.4 76,-0.3 3,-0.3 0.935 97.6 50.6 -64.5 -45.5 16.3 28.0 14.4 73 78 A A H >>S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 5,-0.7 0.884 107.5 52.3 -62.7 -40.8 17.4 31.1 12.5 74 79 A A H 4>S+ 0 0 19 1,-0.2 5,-2.5 3,-0.2 -1,-0.2 0.794 112.1 48.2 -60.1 -32.9 19.4 29.1 9.9 75 80 A N H <5S+ 0 0 2 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.759 117.1 40.6 -76.6 -28.6 16.4 26.9 9.3 76 81 A C H <5S- 0 0 0 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.539 138.5 -0.3 -98.8 -10.5 14.0 30.0 8.9 77 82 A L T >X5S+ 0 0 0 -4,-1.4 3,-1.8 -5,-0.2 4,-0.6 0.477 119.9 53.9-140.7 -74.5 16.4 32.2 6.9 78 83 A D H >> S+ 0 0 24 -3,-1.8 4,-2.1 -6,-0.2 -1,-0.3 0.555 91.3 81.1 -87.0 -9.5 16.4 29.5 2.0 81 86 A L H < S+ 0 0 61 -4,-2.1 3,-1.4 1,-0.1 21,-0.4 0.095 71.9 122.6-126.3 25.1 15.0 31.5 -2.7 85 90 A G T 3< S+ 0 0 2 -4,-1.8 21,-2.1 1,-0.3 22,-0.4 0.809 80.2 50.5 -51.9 -36.1 16.8 34.6 -1.4 86 91 A D T 3 S+ 0 0 140 -5,-0.2 -1,-0.3 18,-0.2 -2,-0.1 0.584 86.1 108.0 -83.3 -14.3 14.6 36.8 -3.6 87 92 A R S < S- 0 0 86 -3,-1.4 18,-2.3 -7,-0.2 2,-0.5 -0.378 83.1-106.5 -60.0 140.9 11.4 35.2 -2.4 88 93 A T E -E 104 0D 35 16,-0.3 16,-0.3 1,-0.2 3,-0.2 -0.641 35.3-177.8 -71.9 119.0 9.3 37.5 -0.1 89 94 A A E S+ 0 0 0 14,-2.5 233,-2.7 -2,-0.5 2,-0.5 0.908 71.5 22.6 -79.8 -53.7 9.7 36.1 3.5 90 95 A I E -Ef 103 322D 0 13,-2.1 13,-2.9 231,-0.2 2,-0.6 -0.966 60.6-159.5-120.6 127.6 7.3 38.7 5.1 91 96 A I E -Ef 102 323D 5 231,-2.2 233,-3.6 -2,-0.5 2,-0.6 -0.934 18.7-160.4 -92.9 119.7 4.5 40.8 3.6 92 97 A W E -Ef 101 324D 20 9,-3.3 9,-2.4 -2,-0.6 2,-0.5 -0.915 9.5-174.1-105.4 119.7 3.9 43.8 5.9 93 98 A E E -Ef 100 325D 0 231,-2.2 233,-2.8 -2,-0.6 234,-0.3 -0.963 19.6-138.9-108.0 123.6 0.6 45.6 5.5 94 99 A G - 0 0 0 5,-2.9 5,-0.1 -2,-0.5 233,-0.1 -0.477 24.9-111.0 -79.3 152.8 0.3 48.7 7.7 95 100 A D S S+ 0 0 3 90,-0.3 2,-0.6 -2,-0.2 233,-0.1 0.936 120.4 55.9 -35.5 -54.8 -2.8 49.9 9.7 96 101 A D S > S- 0 0 77 1,-0.1 3,-2.3 231,-0.0 -2,-0.4 -0.776 90.1-145.4 -82.5 115.0 -2.8 52.6 7.0 97 102 A T T 3 S+ 0 0 70 -2,-0.6 -1,-0.1 1,-0.3 -3,-0.1 0.653 92.7 74.5 -66.8 -13.0 -2.9 50.7 3.7 98 103 A S T 3 S+ 0 0 92 1,-0.1 2,-0.6 -5,-0.1 -1,-0.3 0.662 90.7 71.6 -67.0 -14.8 -0.7 53.3 2.0 99 104 A Q < + 0 0 80 -3,-2.3 -5,-2.9 -5,-0.1 2,-0.3 -0.905 63.9 137.3-110.1 114.7 2.1 51.7 4.0 100 105 A S E -E 93 0D 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.962 26.7-160.4-151.5 170.4 3.4 48.2 3.1 101 106 A K E -E 92 0D 94 -9,-2.4 -9,-3.3 -2,-0.3 2,-0.6 -0.991 13.8-153.0-155.3 139.9 6.6 46.2 2.7 102 107 A H E -E 91 0D 96 -2,-0.3 2,-0.7 -11,-0.2 -11,-0.2 -0.935 20.0-166.5-115.2 104.8 7.8 43.1 1.0 103 108 A I E -E 90 0D 17 -13,-2.9 -14,-2.5 -2,-0.6 -13,-2.1 -0.829 10.6-146.0 -94.5 116.8 10.8 41.8 2.9 104 109 A S E > -E 88 0D 14 -2,-0.7 4,-2.9 -16,-0.3 -16,-0.3 -0.311 26.8-109.3 -69.8 161.2 12.7 39.1 1.0 105 110 A Y H > S+ 0 0 0 -18,-2.3 4,-2.8 -21,-0.4 -19,-0.2 0.866 122.0 50.2 -55.1 -40.2 14.4 36.2 2.8 106 111 A R H > S+ 0 0 116 -21,-2.1 4,-2.2 -19,-0.3 -1,-0.2 0.902 111.7 46.6 -70.2 -43.6 17.8 37.8 2.0 107 112 A E H > S+ 0 0 103 -22,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.923 115.2 46.8 -61.1 -46.3 16.7 41.2 3.3 108 113 A L H X S+ 0 0 2 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.912 111.6 51.0 -63.8 -43.6 15.3 39.6 6.5 109 114 A H H X S+ 0 0 33 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.912 108.1 52.9 -59.6 -44.2 18.4 37.4 7.0 110 115 A R H X S+ 0 0 128 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.908 111.1 45.1 -59.5 -47.2 20.7 40.5 6.7 111 116 A D H X S+ 0 0 52 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.833 110.9 54.7 -69.2 -30.9 18.8 42.5 9.3 112 117 A V H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.905 108.7 47.9 -67.4 -42.7 18.7 39.4 11.6 113 118 A C H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.968 112.4 49.9 -61.4 -52.2 22.5 39.1 11.4 114 119 A R H X S+ 0 0 26 -4,-2.5 4,-2.3 127,-0.2 -2,-0.2 0.903 114.6 43.6 -46.1 -49.9 22.9 42.8 12.1 115 120 A F H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.871 109.3 56.3 -74.1 -35.9 20.5 42.6 15.1 116 121 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.927 111.7 44.7 -52.7 -49.0 22.2 39.3 16.4 117 122 A N H X S+ 0 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> S+ 0 0 148 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.920 110.9 54.2 -65.5 -41.6 -36.3 89.0 41.0 655 23 B Q H > S+ 0 0 74 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.829 105.7 53.4 -58.1 -38.5 -35.8 89.9 37.4 656 24 B Y H X S+ 0 0 5 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.921 109.9 47.3 -60.0 -48.4 -37.0 86.5 36.3 657 25 B E H X S+ 0 0 108 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.900 115.6 45.6 -62.2 -40.1 -40.2 86.8 38.4 658 26 B T H X S+ 0 0 84 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.929 116.8 41.5 -71.0 -48.9 -40.9 90.3 37.0 659 27 B K H X S+ 0 0 57 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.887 113.3 54.2 -68.3 -39.9 -40.2 89.5 33.3 660 28 B Y H X S+ 0 0 45 -4,-2.5 4,-1.7 -5,-0.3 415,-0.4 0.965 110.1 45.8 -58.0 -53.2 -42.0 86.2 33.4 661 29 B K H X S+ 0 0 43 -4,-1.8 4,-3.2 1,-0.2 3,-0.4 0.915 114.5 47.9 -57.7 -45.7 -45.2 87.7 34.8 662 30 B Q H X S+ 0 0 70 -4,-2.1 4,-2.9 1,-0.2 8,-0.3 0.916 109.1 53.8 -61.0 -42.6 -45.1 90.5 32.3 663 31 B S H < S+ 0 0 1 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.798 115.6 41.4 -62.7 -29.1 -44.4 88.1 29.4 664 32 B I H < S+ 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