==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 03-SEP-12 4GWK . COMPND 2 MOLECULE: 6-PHOSPHOGLUCONATE DEHYDROGENASE, DECARBOXYLATING . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.HE,L.ZHOU,L.ZHANG . 467 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 344 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 3.6 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 24 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 211 45.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 0 1 2 2 0 2 3 3 3 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 RESIDUES PER ALPHA HELIX . 2 2 1 3 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 . 3 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 A 0 0 85 0, 0.0 63,-0.2 0, 0.0 62,-0.2 0.000 360.0 360.0 360.0 78.8 27.1 -21.0 21.3 2 3 A Q + 0 0 89 61,-0.2 2,-0.4 63,-0.1 62,-0.2 0.548 360.0 91.8 -99.1 -6.2 30.9 -20.7 20.8 3 4 A A B -a 64 0A 0 60,-2.9 62,-2.5 1,-0.1 25,-0.2 -0.712 56.9-156.0 -96.4 139.5 31.1 -17.5 18.6 4 5 A D S S- 0 0 25 23,-2.0 2,-0.3 -2,-0.4 65,-0.2 0.822 75.6 -8.0 -74.9 -34.4 31.5 -14.1 20.1 5 6 A I E -b 28 0B 0 22,-1.5 24,-2.7 63,-0.1 2,-0.3 -0.983 61.0-136.3-159.7 157.9 30.0 -12.2 17.2 6 7 A A E -bc 29 70B 0 63,-2.3 65,-3.1 -2,-0.3 2,-0.4 -0.907 9.6-159.8-120.6 152.6 28.8 -12.6 13.6 7 8 A L E -bc 30 71B 0 22,-2.3 24,-2.1 -2,-0.3 2,-0.5 -0.989 6.9-152.7-133.4 129.4 29.3 -10.5 10.5 8 9 A I E +bc 31 72B 0 63,-3.1 65,-3.3 -2,-0.4 24,-0.2 -0.907 61.3 45.4-105.0 125.3 27.1 -10.6 7.5 9 10 A G - 0 0 4 22,-2.5 23,-0.2 -2,-0.5 5,-0.1 0.590 57.2-148.1 103.7 123.4 28.5 -9.8 4.1 10 11 A L + 0 0 3 4,-0.2 64,-0.1 3,-0.1 22,-0.1 -0.133 50.7 122.8-102.3 15.6 31.7 -10.9 2.6 11 12 A A S > S- 0 0 72 62,-0.4 4,-2.5 -2,-0.1 5,-0.2 -0.226 84.7 -82.9 -67.8-179.8 33.0 -8.2 0.4 12 13 A V H > S+ 0 0 56 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.888 128.0 54.0 -61.4 -41.6 36.5 -6.9 1.3 13 14 A M H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.942 113.1 43.2 -57.2 -49.3 35.4 -4.5 4.1 14 15 A G H > S+ 0 0 1 59,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.912 113.6 50.8 -64.8 -44.8 33.5 -7.2 5.9 15 16 A Q H X S+ 0 0 11 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.923 111.3 48.8 -55.6 -47.2 36.2 -9.8 5.5 16 17 A N H X S+ 0 0 26 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.891 109.8 49.9 -65.7 -40.4 38.8 -7.4 6.8 17 18 A L H X S+ 0 0 9 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.904 110.4 52.4 -62.1 -41.5 36.8 -6.5 9.9 18 19 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.939 110.5 46.7 -58.7 -46.7 36.3 -10.2 10.6 19 20 A L H X S+ 0 0 11 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.871 110.3 53.5 -64.8 -36.6 40.0 -10.8 10.3 20 21 A N H X S+ 0 0 2 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.955 110.6 46.2 -60.2 -50.5 40.7 -7.8 12.6 21 22 A M H <>S+ 0 0 0 -4,-2.7 5,-2.2 1,-0.2 3,-0.4 0.920 111.9 52.4 -59.3 -42.4 38.3 -9.2 15.2 22 23 A N H ><5S+ 0 0 17 -4,-2.7 3,-2.0 1,-0.2 -1,-0.2 0.918 105.8 53.2 -57.4 -45.5 40.0 -12.6 14.8 23 24 A D H 3<5S+ 0 0 91 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.785 104.6 56.8 -64.3 -25.5 43.4 -11.1 15.4 24 25 A H T 3<5S- 0 0 83 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.271 126.7-100.4 -89.4 6.5 42.1 -9.6 18.6 25 26 A G T < 5S+ 0 0 46 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.528 77.3 134.9 94.8 9.3 41.1 -13.0 19.8 26 27 A F < - 0 0 36 -5,-2.2 2,-0.6 -6,-0.2 -1,-0.3 -0.688 54.4-128.3 -93.2 143.4 37.4 -13.0 19.1 27 28 A V - 0 0 23 -2,-0.3 -23,-2.0 -25,-0.1 -22,-1.5 -0.832 31.9-165.0 -90.1 118.3 35.7 -16.0 17.5 28 29 A V E -b 5 0B 0 -2,-0.6 24,-2.8 -24,-0.2 2,-0.6 -0.887 16.6-146.6-111.8 133.9 33.7 -14.7 14.6 29 30 A C E -bd 6 52B 0 -24,-2.7 -22,-2.3 -2,-0.4 2,-0.3 -0.888 21.0-152.0 -96.4 119.6 30.9 -16.4 12.6 30 31 A A E +bd 7 53B 0 22,-3.1 24,-1.1 -2,-0.6 2,-0.3 -0.705 19.3 171.5 -91.1 140.1 31.0 -15.3 9.0 31 32 A F E -b 8 0B 11 -24,-2.1 -22,-2.5 -2,-0.3 2,-0.3 -0.988 10.3-179.3-144.9 154.9 27.9 -15.3 6.8 32 33 A N - 0 0 31 -2,-0.3 6,-0.2 22,-0.3 5,-0.1 -0.987 37.7-120.4-151.3 147.1 27.0 -14.1 3.3 33 34 A R S S+ 0 0 162 -2,-0.3 2,-0.9 1,-0.2 -1,-0.1 0.899 114.7 53.4 -61.1 -38.5 23.7 -14.2 1.3 34 35 A T S > S- 0 0 91 1,-0.2 3,-1.5 -3,-0.1 4,-0.3 -0.864 86.0-160.9 -91.3 109.7 25.5 -16.2 -1.3 35 36 A V T >> S+ 0 0 47 -2,-0.9 3,-1.5 1,-0.3 4,-1.0 0.726 77.7 75.0 -75.0 -21.6 26.7 -18.9 1.0 36 37 A S H 3> S+ 0 0 74 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.775 87.8 65.4 -59.2 -24.3 29.4 -20.3 -1.2 37 38 A K H <> S+ 0 0 68 -3,-1.5 4,-2.6 1,-0.2 -1,-0.3 0.799 92.8 60.9 -69.4 -28.4 31.4 -17.1 -0.4 38 39 A V H <> S+ 0 0 0 -3,-1.5 4,-2.6 -4,-0.3 -1,-0.2 0.961 106.7 44.5 -60.3 -50.4 31.6 -18.3 3.2 39 40 A D H X S+ 0 0 84 -4,-1.0 4,-2.0 1,-0.2 -2,-0.2 0.887 113.0 52.1 -60.4 -40.8 33.5 -21.5 2.2 40 41 A D H X S+ 0 0 67 -4,-1.8 4,-1.3 2,-0.2 5,-0.3 0.930 110.6 47.3 -62.3 -46.2 35.7 -19.4 -0.1 41 42 A F H ><>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 3,-0.6 0.935 112.2 49.6 -60.5 -47.7 36.6 -17.0 2.7 42 43 A L H 3<5S+ 0 0 54 -4,-2.6 6,-0.2 1,-0.2 -1,-0.2 0.841 112.9 47.8 -61.5 -33.3 37.3 -19.9 5.1 43 44 A A H 3<5S+ 0 0 53 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.680 128.8 13.4 -81.7 -19.6 39.5 -21.6 2.6 44 45 A N T X<5S+ 0 0 94 -4,-1.3 3,-1.3 -3,-0.6 -3,-0.2 0.632 129.5 22.5-122.1 -79.6 41.5 -18.5 1.6 45 46 A E T 3 5S+ 0 0 90 1,-0.3 -3,-0.2 -5,-0.3 -4,-0.1 0.838 132.7 39.1 -70.2 -32.1 41.6 -15.2 3.5 46 47 A A T > S- 0 0 51 1,-0.1 4,-2.5 -21,-0.1 -1,-0.2 -0.978 78.5-111.0-156.7 160.0 22.0 -20.1 7.0 57 58 A L H > S+ 0 0 22 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.906 118.5 54.7 -61.3 -41.3 20.9 -17.2 9.2 58 59 A K H > S+ 0 0 154 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.923 110.2 45.6 -58.5 -44.8 19.3 -19.6 11.6 59 60 A E H > S+ 0 0 65 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.929 111.5 52.6 -64.4 -45.3 22.6 -21.5 12.0 60 61 A M H >< S+ 0 0 0 -4,-2.5 3,-0.8 1,-0.2 4,-0.4 0.941 110.1 48.1 -53.8 -50.2 24.6 -18.3 12.3 61 62 A V H >< S+ 0 0 6 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.901 106.4 58.0 -59.0 -40.3 22.3 -17.1 15.1 62 63 A S H 3< S+ 0 0 70 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.779 101.2 56.6 -62.8 -27.5 22.6 -20.5 16.9 63 64 A K T << S+ 0 0 45 -4,-1.3 -60,-2.9 -3,-0.8 2,-0.3 0.580 88.5 102.6 -80.5 -8.5 26.3 -20.2 17.1 64 65 A L B < -a 3 0A 1 -3,-1.6 -60,-0.2 -4,-0.4 2,-0.2 -0.594 70.0-127.0 -92.3 135.5 26.3 -16.9 19.0 65 66 A K - 0 0 86 -62,-2.5 4,-0.3 -2,-0.3 -63,-0.1 -0.493 54.2 -72.8 -66.4 139.6 26.9 -16.2 22.7 66 67 A K S S+ 0 0 128 -2,-0.2 2,-0.1 2,-0.1 -1,-0.1 -0.620 121.6 46.1 -88.3 144.7 24.0 -14.2 24.2 67 68 A P S S- 0 0 39 0, 0.0 -2,-0.1 0, 0.0 28,-0.1 0.437 101.9-134.1 -67.4 135.3 23.3 -11.4 24.0 68 69 A R - 0 0 35 -4,-0.1 28,-3.1 -2,-0.1 2,-0.5 -0.332 17.4-157.5 -66.6 139.2 23.8 -12.1 20.3 69 70 A R E + e 0 96B 39 -4,-0.3 -63,-2.3 -65,-0.2 2,-0.5 -0.977 13.0 177.6-122.7 121.0 25.8 -9.6 18.3 70 71 A I E -ce 6 97B 0 26,-2.2 28,-3.0 -2,-0.5 2,-0.4 -0.975 13.0-157.2-128.4 118.8 25.5 -9.4 14.6 71 72 A I E -ce 7 98B 9 -65,-3.1 -63,-3.1 -2,-0.5 2,-0.6 -0.794 6.7-154.8 -92.4 132.6 27.3 -6.9 12.3 72 73 A L E +ce 8 99B 0 26,-3.2 28,-2.3 -2,-0.4 29,-0.4 -0.939 19.5 169.0-102.2 118.2 25.8 -6.1 8.9 73 74 A L + 0 0 26 -65,-3.3 -62,-0.4 -2,-0.6 2,-0.2 -0.628 35.8 120.7-121.9 90.0 28.2 -4.9 6.3 74 75 A V S S- 0 0 29 -2,-0.2 28,-0.3 1,-0.1 3,-0.1 -0.695 72.9 -55.0-138.9 177.1 26.1 -5.1 3.2 75 76 A K - 0 0 174 -2,-0.2 5,-0.5 1,-0.1 4,-0.3 -0.343 65.4-108.4 -64.9 134.1 25.0 -2.6 0.5 76 77 A A S S+ 0 0 44 3,-0.1 2,-0.4 2,-0.1 3,-0.3 -0.218 83.4 28.5 -62.5 156.7 23.1 0.3 2.1 77 78 A G S >> S+ 0 0 25 1,-0.2 4,-1.4 -3,-0.1 3,-1.2 -0.852 120.9 7.0 95.2-144.9 19.4 0.5 1.6 78 79 A Q H 3> S+ 0 0 133 -2,-0.4 4,-2.8 1,-0.3 5,-0.2 0.796 120.8 64.0 -51.4 -34.0 17.0 -2.4 1.1 79 80 A A H 3> S+ 0 0 35 -4,-0.3 4,-1.9 -3,-0.3 -1,-0.3 0.873 104.1 48.3 -60.8 -35.7 19.6 -5.1 1.7 80 81 A V H <> S+ 0 0 0 -3,-1.2 4,-2.4 -5,-0.5 -1,-0.2 0.952 112.5 46.6 -69.4 -49.3 20.0 -3.9 5.3 81 82 A D H X S+ 0 0 21 -4,-1.4 4,-2.7 1,-0.2 -2,-0.2 0.886 110.9 54.7 -60.8 -37.8 16.3 -3.8 6.0 82 83 A D H X S+ 0 0 33 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.908 109.1 45.4 -64.4 -38.8 15.9 -7.2 4.4 83 84 A F H X S+ 0 0 10 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.892 111.9 52.6 -68.8 -38.8 18.4 -8.8 6.6 84 85 A I H X S+ 0 0 12 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.946 109.2 49.9 -59.6 -46.9 16.9 -7.1 9.6 85 86 A E H < S+ 0 0 123 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.876 113.4 45.7 -60.3 -39.4 13.5 -8.5 8.7 86 87 A K H < S+ 0 0 77 -4,-1.8 4,-0.3 -5,-0.2 -1,-0.2 0.826 114.6 48.9 -72.1 -32.7 14.9 -12.0 8.3 87 88 A L H >X S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.1 4,-1.0 0.878 94.2 71.4 -75.2 -40.3 16.9 -11.7 11.6 88 89 A V G >< S+ 0 0 37 -4,-2.5 3,-1.3 1,-0.3 -1,-0.1 0.886 96.7 49.0 -50.1 -49.7 14.2 -10.4 14.0 89 90 A P G 34 S+ 0 0 105 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.728 112.1 52.1 -64.4 -19.4 12.1 -13.7 14.2 90 91 A L G <4 S+ 0 0 56 -3,-1.7 -2,-0.2 -4,-0.3 2,-0.1 0.618 100.2 77.9 -87.9 -14.5 15.3 -15.6 14.9 91 92 A L << - 0 0 16 -3,-1.3 2,-0.3 -4,-1.0 3,-0.0 -0.420 68.3-130.2 -99.5 173.9 16.5 -13.5 17.8 92 93 A D > - 0 0 64 -2,-0.1 3,-2.3 1,-0.1 -24,-0.1 -0.758 44.1 -75.6-115.6 158.7 15.7 -13.1 21.5 93 94 A T T 3 S+ 0 0 120 -2,-0.3 27,-0.2 1,-0.3 26,-0.1 -0.292 119.9 26.8 -51.4 129.1 15.0 -10.0 23.4 94 95 A G T 3 S+ 0 0 17 25,-3.1 -1,-0.3 1,-0.3 26,-0.1 0.283 86.6 136.8 94.5 -9.4 18.2 -8.1 24.1 95 96 A D < - 0 0 1 -3,-2.3 26,-2.9 24,-0.3 2,-0.4 -0.309 46.2-132.1 -68.4 160.9 20.0 -9.3 21.0 96 97 A I E -ef 69 121B 0 -28,-3.1 -26,-2.2 24,-0.2 2,-0.5 -0.958 19.5-170.2-130.2 127.7 22.0 -6.8 19.1 97 98 A I E -ef 70 122B 0 24,-2.4 26,-2.6 -2,-0.4 2,-0.5 -0.972 9.8-165.7-115.3 130.6 22.2 -5.8 15.4 98 99 A I E -ef 71 123B 0 -28,-3.0 -26,-3.2 -2,-0.5 2,-0.8 -0.965 7.4-156.4-118.2 117.5 25.0 -3.4 14.3 99 100 A D E +ef 72 124B 0 24,-3.0 26,-2.7 -2,-0.5 -26,-0.2 -0.827 17.8 171.2 -92.2 110.6 24.8 -1.8 10.9 100 101 A G + 0 0 7 -28,-2.3 -27,-0.1 -2,-0.8 -1,-0.1 0.256 44.1 106.7 -99.6 10.2 28.3 -0.8 9.9 101 102 A G S S- 0 0 4 -29,-0.4 2,-1.6 1,-0.1 -26,-0.1 -0.177 90.3 -90.0 -79.2-176.9 27.5 0.1 6.3 102 103 A N + 0 0 113 -28,-0.3 -1,-0.1 24,-0.1 24,-0.1 -0.334 66.1 166.4-100.5 69.6 27.2 3.5 4.9 103 104 A S - 0 0 9 -2,-1.6 2,-0.3 22,-0.2 -27,-0.0 -0.322 43.7-101.4 -78.6 153.0 23.6 3.9 5.7 104 105 A E >> - 0 0 134 1,-0.1 4,-1.7 -2,-0.1 3,-1.1 -0.603 31.6-127.3 -75.6 134.5 21.6 7.2 5.7 105 106 A Y H 3> S+ 0 0 10 -2,-0.3 4,-2.5 1,-0.3 5,-0.2 0.794 106.0 58.7 -61.8 -29.3 21.1 8.4 9.2 106 107 A R H 3> S+ 0 0 132 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.861 105.6 50.2 -67.0 -33.9 17.4 8.7 8.9 107 108 A D H <> S+ 0 0 43 -3,-1.1 4,-2.7 2,-0.2 -1,-0.2 0.897 109.8 51.5 -66.5 -40.3 17.1 5.0 8.1 108 109 A T H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.917 109.2 49.3 -62.6 -43.6 19.3 4.3 11.1 109 110 A T H X S+ 0 0 10 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.937 111.9 49.3 -59.9 -46.5 17.0 6.4 13.4 110 111 A R H X S+ 0 0 93 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.928 113.4 45.7 -57.1 -48.6 14.0 4.6 12.0 111 112 A R H X S+ 0 0 4 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.897 110.2 54.0 -65.2 -41.7 15.5 1.1 12.5 112 113 A C H X S+ 0 0 6 -4,-2.7 4,-2.1 -5,-0.2 10,-0.2 0.944 113.9 41.7 -57.5 -49.1 16.7 2.0 16.0 113 114 A R H X S+ 0 0 122 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.913 116.7 47.2 -64.5 -46.2 13.2 3.0 17.1 114 115 A D H X S+ 0 0 86 -4,-2.7 4,-0.6 -5,-0.2 -2,-0.2 0.901 114.7 45.2 -67.4 -40.9 11.4 0.2 15.4 115 116 A L H ><>S+ 0 0 6 -4,-2.8 5,-2.5 -5,-0.2 3,-1.0 0.890 107.4 58.4 -71.5 -36.6 13.7 -2.5 16.7 116 117 A K H ><5S+ 0 0 140 -4,-2.1 3,-1.8 -5,-0.3 -1,-0.2 0.917 102.5 54.5 -57.2 -42.8 13.7 -1.1 20.2 117 118 A A H 3<5S+ 0 0 91 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.730 109.1 49.5 -62.5 -23.2 9.9 -1.5 20.2 118 119 A K T <<5S- 0 0 133 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.331 122.6-105.6 -96.0 2.5 10.5 -5.2 19.3 119 120 A G T < 5S+ 0 0 22 -3,-1.8 -25,-3.1 -4,-0.3 2,-0.4 0.625 80.9 126.2 82.9 14.9 13.0 -5.7 22.1 120 121 A I < - 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0 0 13 -5,-1.5 2,-0.6 -6,-0.4 -1,-0.2 -0.563 39.5-140.4 -83.2 146.7 20.2 13.5 21.0 350 352 A T - 0 0 112 -2,-0.2 2,-0.4 2,-0.0 -175,-0.3 -0.943 27.5-161.6-102.7 113.6 23.1 13.6 23.5 351 353 A L - 0 0 15 -2,-0.6 2,-1.4 -177,-0.2 -177,-0.2 -0.789 21.4-135.8-104.9 143.7 26.3 13.7 21.5 352 354 A N > + 0 0 51 -179,-2.3 4,-2.3 -2,-0.4 5,-0.2 -0.632 29.7 176.1 -97.6 95.3 29.8 12.9 22.7 353 355 A Y H > S+ 0 0 44 -2,-1.4 4,-2.0 1,-0.3 -1,-0.2 0.895 76.4 45.5 -72.8 -46.2 31.6 15.8 21.1 354 356 A G H > S+ 0 0 6 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.899 113.4 52.1 -61.0 -41.0 35.1 15.2 22.5 355 357 A G H > S+ 0 0 5 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.866 105.6 54.8 -63.5 -37.5 34.7 11.5 21.6 356 358 A I H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.929 105.5 52.2 -63.2 -44.3 33.7 12.4 18.0 357 359 A A H < S+ 0 0 0 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.917 112.2 46.6 -55.6 -42.9 36.9 14.5 17.7 358 360 A L H >< S+ 0 0 15 -4,-1.8 3,-1.7 1,-0.2 -2,-0.2 0.907 107.9 55.3 -66.5 -42.1 38.9 11.5 18.8 359 361 A M H 3< S+ 0 0 0 -4,-2.7 5,-0.3 1,-0.3 -1,-0.2 0.749 98.9 63.4 -62.6 -23.0 37.0 9.1 16.5 360 362 A W T 3< S+ 0 0 0 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.472 98.0 65.3 -85.6 0.2 38.0 11.4 13.6 361 363 A R S X S+ 0 0 61 -3,-1.7 3,-1.6 6,-0.2 2,-0.4 -0.031 88.0 44.9 -90.4-162.4 41.7 10.6 14.2 362 364 A G T 3 S+ 0 0 19 1,-0.3 -223,-0.1 -200,-0.1 5,-0.1 -0.395 125.5 8.9 71.5-120.1 42.9 7.0 13.7 363 365 A G T 3 S+ 0 0 11 -2,-0.4 -1,-0.3 -4,-0.2 -230,-0.1 0.660 103.9 108.4 -71.0 -16.6 41.7 5.5 10.5 364 366 A C X - 0 0 0 -3,-1.6 3,-1.7 -5,-0.3 -134,-0.1 -0.350 69.8-136.7 -71.5 141.0 40.2 8.7 9.1 365 367 A I T 3 S+ 0 0 61 1,-0.3 -134,-0.4 -2,-0.1 -1,-0.1 0.834 106.1 59.4 -57.3 -32.5 41.8 10.5 6.2 366 368 A I T 3 S+ 0 0 3 -136,-0.1 -1,-0.3 -5,-0.1 5,-0.2 0.431 75.8 141.8 -81.3 2.3 41.2 13.8 8.2 367 369 A R < + 0 0 79 -3,-1.7 -137,-1.9 -6,-0.1 -136,-0.4 -0.107 22.0 150.5 -51.1 136.6 43.3 12.6 11.1 368 370 A S B > -K 229 0D 5 -139,-0.2 4,-0.7 -138,-0.1 3,-0.3 -0.986 61.3-114.2-160.6 160.4 45.4 15.4 12.6 369 371 A V H >> S+ 0 0 54 -141,-2.3 4,-1.2 -2,-0.3 3,-1.0 0.858 114.9 67.6 -66.2 -34.4 46.9 16.7 15.8 370 372 A F H 3> S+ 0 0 2 -142,-0.6 4,-1.6 -144,-0.3 3,-0.5 0.867 92.3 58.3 -51.2 -42.3 44.4 19.6 15.5 371 373 A L H 3> S+ 0 0 0 -3,-0.3 4,-2.2 1,-0.3 -1,-0.3 0.831 100.5 56.6 -61.5 -32.3 41.6 17.1 16.2 372 374 A G H < - 0 0 70 -4,-1.9 3,-2.3 -5,-0.2 -1,-0.3 -0.747 61.3-176.3-142.6 87.6 34.4 22.4 28.8 382 384 A P T 3 S+ 0 0 90 0, 0.0 -29,-0.2 0, 0.0 -4,-0.1 0.673 90.2 58.5 -60.7 -15.0 32.0 19.6 27.8 383 385 A E T 3 S+ 0 0 142 -3,-0.1 -5,-0.1 -5,-0.1 -3,-0.0 0.283 74.9 145.6 -91.2 6.4 29.3 22.3 27.6 384 386 A L < - 0 0 18 -3,-2.3 3,-0.1 -6,-0.2 -6,-0.0 -0.212 34.8-162.3 -52.9 125.8 31.3 24.3 25.1 385 387 A Q S S+ 0 0 107 1,-0.3 2,-0.3 2,-0.0 -1,-0.1 0.770 70.5 10.0 -83.4 -32.6 28.8 26.0 22.7 386 388 A N > - 0 0 5 1,-0.1 3,-1.8 -48,-0.0 4,-0.4 -0.968 65.2-130.4-149.3 138.9 31.1 26.9 19.8 387 389 A L G > S+ 0 0 1 -2,-0.3 3,-1.6 1,-0.3 6,-0.3 0.838 105.9 65.8 -56.6 -34.3 34.7 25.8 19.1 388 390 A L G 3 S+ 0 0 15 1,-0.3 -1,-0.3 5,-0.1 9,-0.1 0.718 95.4 58.6 -62.8 -20.6 35.6 29.5 18.4 389 391 A L G < S+ 0 0 94 -3,-1.8 -1,-0.3 4,-0.1 -2,-0.2 0.556 79.0 105.0 -88.1 -11.1 34.9 30.3 22.1 390 392 A D S <> S- 0 0 10 -3,-1.6 4,-3.0 -4,-0.4 5,-0.3 -0.500 79.0-125.0 -68.7 141.0 37.5 27.9 23.5 391 393 A D H > S+ 0 0 111 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.842 107.5 51.6 -60.6 -36.8 40.6 29.7 24.7 392 394 A F H > S+ 0 0 64 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.941 116.2 39.8 -63.8 -47.1 43.0 27.7 22.5 393 395 A F H > S+ 0 0 0 -6,-0.3 4,-2.6 2,-0.2 5,-0.2 0.859 113.8 53.8 -74.6 -33.1 41.0 28.3 19.4 394 396 A K H X S+ 0 0 101 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.943 112.4 45.2 -59.6 -49.1 40.3 31.9 20.2 395 397 A S H X S+ 0 0 63 -4,-2.3 4,-2.6 -5,-0.3 -2,-0.2 0.902 112.2 52.2 -62.4 -43.0 44.0 32.5 20.7 396 398 A A H X S+ 0 0 12 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.945 111.9 44.1 -60.4 -50.4 44.9 30.7 17.5 397 399 A V H X S+ 0 0 2 -4,-2.6 4,-1.6 1,-0.2 3,-0.2 0.929 113.4 51.5 -62.9 -43.7 42.5 32.7 15.4 398 400 A E H < S+ 0 0 112 -4,-2.5 4,-0.5 1,-0.2 3,-0.3 0.920 111.4 47.9 -58.1 -42.7 43.5 35.9 17.0 399 401 A N H < S+ 0 0 114 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.763 118.6 41.0 -70.7 -25.1 47.2 35.1 16.3 400 402 A C H X S+ 0 0 9 -4,-1.6 4,-2.5 -3,-0.2 -1,-0.2 0.601 89.6 88.6 -92.4 -13.9 46.4 34.1 12.7 401 403 A Q H X S+ 0 0 28 -4,-1.6 4,-2.6 -3,-0.3 5,-0.2 0.840 84.7 50.3 -69.8 -35.2 44.0 36.8 11.7 402 404 A D H > S+ 0 0 114 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.938 116.4 44.6 -61.7 -45.6 46.4 39.5 10.4 403 405 A S H > S+ 0 0 2 -4,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.892 111.3 54.7 -59.3 -43.5 48.1 36.9 8.2 404 406 A W H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.924 109.9 45.2 -58.8 -47.9 44.7 35.5 7.2 405 407 A R H X S+ 0 0 70 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.870 113.2 50.7 -66.3 -38.5 43.6 38.9 5.9 406 408 A R H X S+ 0 0 116 -4,-2.0 4,-2.6 -5,-0.2 5,-0.2 0.910 110.6 49.2 -64.5 -42.4 46.9 39.6 4.2 407 409 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.935 115.4 43.2 -64.3 -44.8 46.7 36.2 2.4 408 410 A V H X S+ 0 0 17 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.937 114.2 50.0 -66.7 -46.9 43.1 36.8 1.3 409 411 A S H X S+ 0 0 74 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.914 114.3 45.4 -57.4 -45.2 43.8 40.4 0.2 410 412 A T H X S+ 0 0 28 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.928 112.1 50.2 -67.3 -45.3 46.8 39.4 -1.8 411 413 A G H X>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.2 4,-1.0 0.897 110.5 51.6 -58.8 -40.1 45.1 36.4 -3.4 412 414 A V H ><5S+ 0 0 86 -4,-2.6 3,-0.6 1,-0.2 -1,-0.2 0.928 110.2 47.6 -63.1 -44.5 42.2 38.7 -4.4 413 415 A Q H 3<5S+ 0 0 128 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.858 114.3 48.2 -65.2 -31.2 44.6 41.2 -6.0 414 416 A A H 3<5S- 0 0 20 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.586 112.5-119.0 -85.4 -12.3 46.3 38.3 -7.8 415 417 A G T <<5 + 0 0 43 -4,-1.0 -3,-0.2 -3,-0.6 -4,-0.1 0.727 58.8 151.7 80.1 24.3 43.1 36.7 -9.0 416 418 A I < - 0 0 16 -5,-2.5 2,-0.3 -6,-0.2 -1,-0.3 -0.763 47.8-122.5 -89.2 124.2 43.6 33.4 -7.2 417 419 A P + 0 0 78 0, 0.0 3,-0.1 0, 0.0 -215,-0.1 -0.520 37.2 167.9 -68.2 130.1 40.3 31.7 -6.4 418 420 A M > + 0 0 8 -2,-0.3 4,-2.5 1,-0.1 5,-0.3 -0.518 7.1 159.7-136.7 64.2 40.0 31.1 -2.6 419 421 A P H > S+ 0 0 32 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.870 79.3 41.0 -61.0 -34.7 36.4 30.1 -2.1 420 422 A C H > S+ 0 0 0 2,-0.2 4,-2.1 3,-0.2 5,-0.2 0.909 114.0 49.0 -80.8 -43.0 37.1 28.4 1.2 421 423 A F H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.927 116.9 44.7 -57.0 -44.7 39.6 30.9 2.7 422 424 A T H X S+ 0 0 46 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.893 112.1 49.2 -73.1 -40.4 37.2 33.7 1.9 423 425 A T H X S+ 0 0 18 -4,-1.7 4,-2.4 -5,-0.3 -1,-0.2 0.876 111.0 52.1 -65.0 -34.4 34.1 32.1 3.1 424 426 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.916 112.5 44.3 -66.9 -43.4 35.8 31.2 6.4 425 427 A L H X S+ 0 0 16 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.927 112.8 51.2 -67.6 -42.9 37.0 34.8 6.9 426 428 A S H X S+ 0 0 80 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.900 111.8 48.9 -58.7 -42.4 33.5 36.2 6.0 427 429 A F H X S+ 0 0 22 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.930 109.9 49.9 -63.5 -46.1 32.0 33.8 8.5 428 430 A Y H X S+ 0 0 38 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.946 112.2 48.2 -58.2 -47.0 34.4 34.7 11.2 429 431 A D H < S+ 0 0 35 -4,-2.9 4,-0.3 1,-0.2 -1,-0.2 0.834 115.2 45.8 -65.7 -29.8 33.7 38.4 10.6 430 432 A G H >< S+ 0 0 21 -4,-1.9 3,-1.2 -5,-0.2 -2,-0.2 0.944 111.4 49.8 -74.4 -47.4 29.9 37.7 10.6 431 433 A Y H 3< S+ 0 0 91 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.841 110.1 51.0 -61.7 -35.8 29.9 35.5 13.7 432 434 A R T 3< S+ 0 0 129 -4,-2.1 2,-0.6 -5,-0.3 -1,-0.3 0.550 90.2 95.3 -82.3 -7.6 31.9 38.0 15.8 433 435 A H < - 0 0 91 -3,-1.2 3,-0.1 -4,-0.3 -4,-0.0 -0.756 57.9-160.2 -88.7 122.9 29.7 41.0 15.0 434 436 A E S S+ 0 0 189 -2,-0.6 2,-0.5 1,-0.2 -1,-0.2 0.912 86.1 43.6 -59.8 -42.5 26.9 41.9 17.5 435 437 A M + 0 0 95 -3,-0.1 -1,-0.2 2,-0.0 -3,-0.0 -0.921 69.3 177.6-111.6 127.7 25.1 43.8 14.7 436 438 A L > - 0 0 85 -2,-0.5 3,-1.0 -3,-0.1 -6,-0.0 -0.860 41.4-112.8-120.4 158.5 24.7 42.6 11.1 437 439 A P T >> S+ 0 0 104 0, 0.0 3,-2.4 0, 0.0 4,-0.6 0.383 89.2 105.0 -67.0 -5.5 22.9 44.2 8.2 438 440 A A H 3> + 0 0 56 1,-0.3 4,-1.8 2,-0.2 3,-0.4 0.713 64.0 74.7 -52.3 -23.0 20.3 41.4 8.2 439 441 A S H <> S+ 0 0 77 -3,-1.0 4,-2.3 1,-0.2 -1,-0.3 0.824 89.8 58.8 -55.9 -31.4 17.9 44.0 9.8 440 442 A L H <> S+ 0 0 103 -3,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.869 101.0 53.3 -68.4 -35.2 17.7 45.5 6.3 441 443 A I H X S+ 0 0 92 -4,-0.6 4,-2.5 -3,-0.4 5,-0.2 0.930 109.7 49.2 -61.0 -43.8 16.4 42.2 4.9 442 444 A Q H X S+ 0 0 61 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.911 112.1 47.7 -62.5 -41.9 13.7 42.3 7.6 443 445 A A H X S+ 0 0 21 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.905 110.4 52.3 -65.4 -41.1 12.9 45.9 6.7 444 446 A Q H X S+ 0 0 95 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.939 110.1 47.5 -60.4 -47.4 12.8 45.0 3.0 445 447 A R H X S+ 0 0 105 -4,-2.5 4,-2.2 1,-0.2 6,-1.4 0.859 113.0 48.9 -65.0 -33.6 10.4 42.1 3.5 446 448 A D H X S+ 0 0 0 -4,-1.9 4,-1.4 4,-0.3 -1,-0.2 0.899 112.3 49.9 -70.8 -37.2 8.1 44.3 5.7 447 449 A Y H < S+ 0 0 143 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.961 123.4 27.3 -64.5 -54.2 8.2 47.0 3.1 448 450 A F H < S+ 0 0 156 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.828 139.3 19.6 -81.8 -36.5 7.3 44.9 0.1 449 451 A G H < S- 0 0 48 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.303 90.3-121.6-113.2 6.9 5.3 42.1 1.7 450 452 A A < + 0 0 53 -4,-1.4 -4,-0.3 -5,-0.2 -3,-0.1 0.852 61.2 148.5 49.1 37.5 4.1 43.4 5.1 451 453 A H - 0 0 82 -6,-1.4 -5,-0.2 -9,-0.1 -1,-0.1 0.655 47.7-140.2 -71.3 -12.2 6.1 40.3 6.5 452 454 A T - 0 0 30 -10,-0.1 2,-0.3 13,-0.1 12,-0.2 0.237 14.1-135.1 55.7-168.0 6.8 42.4 9.6 453 455 A Y E -M 463 0F 42 10,-1.9 10,-3.2 -7,-0.1 2,-0.4 -0.857 12.5-112.6-163.0 164.4 10.0 42.7 11.8 454 456 A E E - 0 0 87 -2,-0.3 2,-0.3 8,-0.2 8,-0.1 -0.898 23.3-125.2-111.3 147.9 11.1 42.7 15.4 455 457 A L E > -M 458 0F 86 3,-0.5 3,-1.3 6,-0.5 6,-0.2 -0.689 21.6-125.0 -81.9 142.9 12.6 45.6 17.4 456 458 A L T 3 S+ 0 0 146 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.885 113.3 51.9 -49.5 -41.1 15.9 44.9 19.1 457 459 A A T 3 S+ 0 0 96 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.634 117.0 36.7 -75.7 -15.6 14.3 46.0 22.3 458 460 A K E X S-M 455 0F 138 -3,-1.3 3,-1.4 3,-0.1 -3,-0.5 -0.502 75.1-172.7-138.3 67.2 11.3 43.7 22.0 459 461 A P E 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.311 72.3 30.5 -59.8 143.4 12.2 40.3 20.4 460 462 A G E 3 S+ 0 0 51 1,-0.2 2,-0.5 -5,-0.0 -6,-0.0 0.372 92.6 106.3 91.1 -5.4 9.3 38.0 19.6 461 463 A Q E < - 0 0 117 -3,-1.4 2,-0.5 -6,-0.2 -6,-0.5 -0.949 63.0-144.5-109.9 121.3 6.9 40.8 18.9 462 464 A F E - 0 0 127 -2,-0.5 2,-0.4 -8,-0.1 -8,-0.2 -0.768 18.0-171.0 -98.9 123.5 6.1 41.3 15.2 463 465 A I E -M 453 0F 51 -10,-3.2 -10,-1.9 -2,-0.5 2,-0.5 -0.880 13.9-157.4-116.8 136.3 5.6 44.8 13.9 464 466 A H - 0 0 97 -2,-0.4 2,-0.4 -12,-0.2 -17,-0.0 -0.964 12.1-165.2-109.5 130.7 4.4 46.1 10.6 465 467 A T - 0 0 44 -2,-0.5 2,-1.1 -22,-0.1 3,-0.1 -0.870 23.9-128.6-108.1 144.0 5.3 49.6 9.6 466 468 A N + 0 0 129 -2,-0.4 -19,-0.1 1,-0.2 -2,-0.0 -0.787 31.0 179.3 -92.2 105.1 3.7 51.6 6.8 467 469 A W 0 0 118 -2,-1.1 -1,-0.2 -21,-0.1 -20,-0.1 0.760 360.0 360.0 -81.3 -27.1 6.9 52.6 5.0 468 470 A T 0 0 133 -3,-0.1 -2,-0.1 -21,-0.1 -1,-0.1 0.792 360.0 360.0-106.8 360.0 5.1 54.4 2.2