==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 15-NOV-12 3W1G . COMPND 2 MOLECULE: DNA LIGASE 4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.OCHI,T.L.BLUNDELL . 593 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 37 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 163 27.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 4 0 1 4 2 0 1 1 3 3 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 PARALLEL BRIDGES PER LADDER . 4 3 1 5 1 2 1 1 0 1 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 1 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 6 A T 0 0 152 0, 0.0 51,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 76.3 -0.5 8.2 186.7 2 7 A S + 0 0 122 1,-0.2 2,-0.2 55,-0.0 53,-0.0 0.874 360.0 170.0 59.2 36.9 0.6 9.7 183.4 3 8 A Q - 0 0 29 45,-0.1 2,-0.3 54,-0.0 54,-0.2 -0.480 15.3-163.6 -83.3 152.3 2.5 12.4 185.3 4 9 A T > - 0 0 32 -2,-0.2 3,-0.5 1,-0.1 4,-0.1 -0.979 27.8-134.6-138.2 149.1 4.9 14.8 183.7 5 10 A V G >> S+ 0 0 0 -2,-0.3 3,-2.3 1,-0.2 4,-0.9 0.911 105.1 61.0 -67.4 -41.1 7.6 17.2 184.7 6 11 A A G 34 S+ 0 0 1 1,-0.3 128,-1.9 52,-0.3 127,-0.6 0.751 94.2 65.4 -57.4 -23.9 6.4 20.0 182.5 7 12 A S G <4 S+ 0 0 37 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.523 107.5 40.7 -78.6 -5.3 3.1 20.0 184.4 8 13 A H T <4 S+ 0 0 69 -3,-2.3 -1,-0.2 -4,-0.1 -2,-0.2 0.503 95.6 88.3-115.3 -15.4 4.9 21.1 187.6 9 14 A V S < S- 0 0 0 -4,-0.9 124,-2.8 -3,-0.2 125,-0.3 -0.809 74.8-130.9 -95.2 116.2 7.3 23.7 186.1 10 15 A P B >> -A 132 0A 47 0, 0.0 3,-1.2 0, 0.0 4,-1.1 -0.388 15.1-130.3 -54.2 135.2 6.0 27.3 185.8 11 16 A F H 3> S+ 0 0 0 120,-3.2 4,-2.9 1,-0.3 5,-0.2 0.806 109.6 69.7 -55.0 -28.9 6.7 28.7 182.4 12 17 A A H 3> S+ 0 0 34 119,-0.5 4,-2.0 1,-0.2 -1,-0.3 0.855 93.8 52.7 -57.1 -38.0 8.1 31.5 184.5 13 18 A D H <> S+ 0 0 32 -3,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.881 110.4 48.1 -69.1 -38.3 11.0 29.3 185.6 14 19 A L H X S+ 0 0 1 -4,-1.1 4,-2.1 1,-0.2 -2,-0.2 0.966 113.9 46.5 -61.0 -50.7 11.7 28.5 182.0 15 20 A C H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.778 108.0 54.1 -67.9 -26.8 11.6 32.2 180.9 16 21 A S H X S+ 0 0 35 -4,-2.0 4,-2.7 -5,-0.2 -1,-0.2 0.882 108.4 51.6 -73.5 -34.6 13.7 33.5 183.8 17 22 A T H X S+ 0 0 4 -4,-1.3 4,-2.3 -5,-0.2 -2,-0.2 0.927 111.5 46.8 -64.7 -43.2 16.4 31.0 182.7 18 23 A L H X S+ 0 0 2 -4,-2.1 4,-3.4 2,-0.2 5,-0.3 0.933 111.4 50.9 -63.8 -46.9 16.1 32.3 179.1 19 24 A E H X S+ 0 0 29 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.959 110.7 48.7 -53.1 -53.6 16.3 35.9 180.2 20 25 A R H X S+ 0 0 107 -4,-2.7 4,-0.9 1,-0.2 -1,-0.2 0.889 114.1 47.8 -53.8 -43.4 19.5 35.1 182.3 21 26 A I H >< S+ 0 0 4 -4,-2.3 3,-0.6 2,-0.2 -1,-0.2 0.948 113.0 45.4 -65.1 -51.3 21.0 33.3 179.3 22 27 A Q H 3< S+ 0 0 42 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.932 115.5 47.7 -59.3 -43.5 20.3 36.1 176.8 23 28 A K H 3< S+ 0 0 152 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.653 91.4 104.1 -76.4 -11.4 21.5 38.8 179.3 24 29 A S << - 0 0 6 -4,-0.9 6,-0.0 -3,-0.6 -3,-0.0 -0.487 62.7-148.9 -73.0 136.8 24.7 36.8 180.0 25 30 A K + 0 0 95 -2,-0.2 -1,-0.1 5,-0.0 2,-0.1 0.993 68.4 46.3 -67.8 -64.6 27.8 38.0 178.4 26 31 A G S > S- 0 0 33 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.294 77.1-118.2 -91.9 164.2 30.0 34.9 177.8 27 32 A R H > S+ 0 0 149 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.922 113.6 54.0 -59.5 -44.8 29.5 31.4 176.4 28 33 A A H > S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.896 110.2 44.6 -61.1 -42.9 30.4 29.9 179.8 29 34 A E H > S+ 0 0 76 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.927 112.3 52.1 -69.4 -44.9 27.8 31.8 181.8 30 35 A K H X S+ 0 0 21 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.939 112.2 46.6 -55.2 -47.3 25.1 31.3 179.2 31 36 A I H >X S+ 0 0 24 -4,-2.9 4,-2.8 1,-0.2 3,-0.5 0.950 107.9 56.8 -61.2 -48.5 25.8 27.6 179.4 32 37 A R H 3X S+ 0 0 124 -4,-2.7 4,-2.1 1,-0.3 -1,-0.2 0.892 105.2 50.4 -47.9 -49.8 25.9 27.6 183.2 33 38 A H H 3X S+ 0 0 12 -4,-2.2 4,-1.5 1,-0.2 -1,-0.3 0.862 112.3 48.4 -60.8 -36.1 22.4 29.0 183.5 34 39 A F H < S+ 0 0 36 -4,-1.6 3,-0.8 2,-0.2 4,-0.3 0.941 112.8 49.3 -71.2 -46.9 12.0 12.1 192.1 48 53 A L H 3< S+ 0 0 20 -4,-3.5 -2,-0.2 1,-0.2 4,-0.2 0.851 122.9 31.8 -59.8 -35.9 8.7 12.3 190.2 49 54 A H H 3< S+ 0 0 14 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.253 78.3 115.0-112.4 12.4 9.2 8.9 188.6 50 55 A K S << S+ 0 0 86 -3,-0.8 -1,-0.1 -4,-0.6 -2,-0.1 0.898 94.0 30.1 -50.4 -46.0 11.1 6.8 191.2 51 56 A N S S+ 0 0 98 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.788 103.8 100.6 -83.0 -28.6 8.2 4.5 191.7 52 57 A H - 0 0 72 -4,-0.2 2,-0.4 1,-0.1 3,-0.2 -0.130 63.8-139.9 -60.6 153.5 6.9 4.9 188.1 53 58 A K - 0 0 89 1,-0.2 -1,-0.1 0, 0.0 -2,-0.1 -0.958 66.2 -5.2-123.2 134.9 7.6 2.3 185.4 54 59 A D S S- 0 0 108 -2,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.976 79.0-166.5 51.7 78.0 8.5 2.7 181.7 55 60 A V - 0 0 59 -3,-0.2 -1,-0.2 1,-0.1 -6,-0.0 -0.758 29.9-170.5-105.3 140.3 8.1 6.5 181.4 56 61 A T + 0 0 105 -2,-0.4 -1,-0.1 2,-0.1 -52,-0.0 0.479 53.0 118.2-100.3 -5.3 7.9 8.5 178.2 57 62 A D + 0 0 16 -54,-0.2 2,-0.2 2,-0.1 -2,-0.1 -0.300 37.1 147.8 -64.9 143.3 8.2 11.8 180.0 58 63 A S - 0 0 3 -2,-0.0 -52,-0.3 159,-0.0 4,-0.1 -0.874 62.4 -76.8-157.8-173.5 11.3 14.0 179.2 59 64 A F S >> S+ 0 0 1 -2,-0.2 4,-2.7 154,-0.2 3,-2.1 0.565 93.7 105.0 -71.2 -11.0 12.8 17.4 178.8 60 65 A Y H 3> + 0 0 17 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.811 67.9 59.1 -45.2 -47.2 11.0 17.7 175.4 61 66 A P H 34 S+ 0 0 22 0, 0.0 -1,-0.3 0, 0.0 4,-0.3 0.805 118.2 34.8 -57.2 -25.9 8.3 20.2 176.5 62 67 A A H X> S+ 0 0 0 -3,-2.1 4,-1.8 -4,-0.1 3,-1.5 0.875 112.9 59.0 -87.8 -45.5 11.0 22.6 177.4 63 68 A M H 3X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.3 -3,-0.2 0.844 102.9 53.8 -53.4 -38.5 13.4 21.6 174.6 64 69 A R H 3< S+ 0 0 15 -4,-2.8 -1,-0.3 1,-0.2 7,-0.2 0.725 109.4 46.7 -74.9 -21.6 10.9 22.6 172.0 65 70 A L H <4 S+ 0 0 2 -3,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.733 113.3 50.0 -85.8 -26.6 10.4 26.1 173.4 66 71 A I H < S+ 0 0 7 -4,-1.8 -2,-0.2 1,-0.3 116,-0.2 0.812 123.0 31.5 -81.4 -31.2 14.2 26.5 173.7 67 72 A L S >< S+ 0 0 4 -4,-2.1 3,-1.6 -5,-0.3 -1,-0.3 -0.602 72.2 162.0-126.4 71.9 14.7 25.4 170.2 68 73 A P G > + 0 0 5 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.761 68.9 67.9 -63.2 -28.3 11.6 26.6 168.5 69 74 A Q G 3 S+ 0 0 74 1,-0.3 -5,-0.1 -3,-0.1 -4,-0.1 0.703 98.3 53.7 -64.4 -23.0 13.1 26.4 165.1 70 75 A L G < S+ 0 0 13 -3,-1.6 139,-0.4 -6,-0.1 -1,-0.3 0.370 74.0 127.9 -95.4 2.6 13.2 22.6 165.5 71 76 A E < + 0 0 3 -3,-1.4 137,-0.0 -7,-0.2 -6,-0.0 -0.426 18.5 156.5 -58.5 126.1 9.5 22.0 166.3 72 77 A R + 0 0 44 -2,-0.2 213,-0.2 212,-0.0 -1,-0.2 0.568 62.5 63.1-126.0 -22.8 8.2 19.4 164.0 73 78 A E S S+ 0 0 127 2,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.880 98.9 60.8 -70.9 -38.5 5.2 18.0 165.8 74 79 A R S S- 0 0 9 1,-0.1 3,-0.1 70,-0.0 67,-0.1 -0.706 81.8-137.6 -92.0 137.2 3.3 21.3 165.8 75 80 A M - 0 0 96 -2,-0.3 70,-0.1 1,-0.2 69,-0.1 -0.139 48.4 -51.7 -78.2-173.3 2.4 22.8 162.4 76 81 A A - 0 0 61 1,-0.1 72,-0.2 68,-0.1 -1,-0.2 -0.306 37.5-147.1 -64.7 141.9 2.7 26.6 161.6 77 82 A Y - 0 0 12 101,-0.2 -1,-0.1 -3,-0.1 3,-0.1 0.839 19.3-149.7 -74.3 -35.6 1.2 29.1 164.0 78 83 A G + 0 0 52 1,-0.2 2,-0.6 69,-0.0 -2,-0.0 0.848 42.1 148.8 65.6 34.4 0.4 31.6 161.2 79 84 A I - 0 0 20 99,-0.2 -1,-0.2 4,-0.0 2,-0.2 -0.899 32.4-156.1-109.3 116.7 0.8 34.5 163.6 80 85 A K > - 0 0 40 -2,-0.6 4,-1.9 1,-0.1 3,-0.2 -0.563 25.8-123.2 -85.7 148.3 2.1 37.8 162.1 81 86 A E H > S+ 0 0 72 1,-0.2 4,-2.1 -2,-0.2 -1,-0.1 0.882 117.3 52.8 -51.3 -40.0 3.9 40.5 164.2 82 87 A T H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.846 103.9 54.8 -69.9 -31.9 1.1 42.8 162.9 83 88 A M H > S+ 0 0 65 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.890 109.7 47.6 -67.5 -36.3 -1.6 40.5 164.2 84 89 A L H X S+ 0 0 3 -4,-1.9 4,-3.4 2,-0.2 5,-0.3 0.917 106.4 57.8 -67.0 -43.2 -0.1 40.5 167.6 85 90 A A H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.947 108.2 46.6 -50.2 -51.4 0.2 44.3 167.6 86 91 A K H X S+ 0 0 136 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.920 112.5 48.2 -62.0 -46.4 -3.6 44.5 167.0 87 92 A L H X S+ 0 0 15 -4,-2.0 4,-3.0 1,-0.2 5,-0.2 0.941 115.0 46.8 -57.8 -46.7 -4.5 42.0 169.7 88 93 A Y H X S+ 0 0 6 -4,-3.4 4,-2.6 1,-0.2 6,-0.2 0.862 110.7 51.6 -66.4 -37.9 -2.1 43.9 172.1 89 94 A I H X>S+ 0 0 11 -4,-3.0 5,-1.8 -5,-0.3 4,-0.5 0.949 116.2 40.2 -63.9 -48.5 -3.5 47.3 171.2 90 95 A E H ><5S+ 0 0 53 -4,-2.7 3,-0.9 -5,-0.2 -2,-0.2 0.969 120.4 44.1 -61.3 -55.1 -7.1 46.2 171.8 91 96 A L H 3<5S+ 0 0 68 -4,-3.0 -2,-0.2 -5,-0.3 -3,-0.2 0.874 116.5 43.3 -61.9 -43.7 -6.4 44.2 174.9 92 97 A L H 3<5S- 0 0 40 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.537 105.3-130.7 -79.9 -6.0 -4.0 46.6 176.6 93 98 A N T <<5 + 0 0 121 -3,-0.9 -3,-0.2 -4,-0.5 -4,-0.1 0.901 40.0 177.9 54.1 49.4 -6.5 49.4 175.7 94 99 A L < - 0 0 5 -5,-1.8 2,-0.2 -6,-0.2 -1,-0.1 -0.427 44.6 -87.9 -76.7 153.2 -3.8 51.7 174.2 95 100 A P > - 0 0 84 0, 0.0 3,-1.5 0, 0.0 6,-0.5 -0.509 40.4-138.7 -57.0 124.1 -4.6 55.1 172.6 96 101 A R T 3 S+ 0 0 131 1,-0.3 -2,-0.1 -2,-0.2 -6,-0.0 0.707 100.2 38.5 -69.5 -17.9 -5.2 53.9 169.1 97 102 A D T 3 S+ 0 0 132 4,-0.1 -1,-0.3 5,-0.0 2,-0.0 0.300 96.3 112.2-109.7 5.3 -3.3 56.9 167.6 98 103 A G S <> S- 0 0 20 -3,-1.5 4,-2.1 1,-0.1 5,-0.2 -0.230 82.7-102.1 -79.9 168.3 -0.6 57.0 170.3 99 104 A K H > S+ 0 0 76 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.823 118.1 54.3 -57.9 -32.9 3.1 56.3 169.9 100 105 A D H > S+ 0 0 38 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.968 109.0 45.2 -71.5 -49.8 2.8 52.8 171.4 101 106 A A H > S+ 0 0 1 -6,-0.5 4,-2.4 1,-0.2 3,-0.2 0.944 116.8 46.6 -53.6 -50.5 0.1 51.5 169.1 102 107 A L H X S+ 0 0 73 -4,-2.1 4,-3.2 1,-0.2 -1,-0.2 0.835 107.5 56.0 -64.7 -34.1 1.9 52.9 166.1 103 108 A K H < S+ 0 0 112 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.879 111.1 44.1 -70.6 -36.3 5.3 51.5 167.1 104 109 A L H >< S+ 0 0 3 -4,-1.9 3,-0.7 -3,-0.2 -2,-0.2 0.922 118.5 44.9 -67.8 -46.8 3.8 48.0 167.3 105 110 A L H 3< S+ 0 0 54 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.971 115.9 42.8 -61.8 -57.0 1.9 48.4 164.0 106 111 A N T 3< S+ 0 0 121 -4,-3.2 -1,-0.2 -5,-0.1 -2,-0.2 0.336 83.5 138.9 -80.6 11.5 4.7 50.0 162.0 107 112 A Y < + 0 0 55 -3,-0.7 -3,-0.1 1,-0.1 -25,-0.1 -0.265 19.1 163.7 -52.2 136.5 7.3 47.6 163.3 108 113 A R 0 0 77 -27,-0.0 -1,-0.1 4,-0.0 5,-0.1 0.611 360.0 360.0-118.0 -79.7 9.6 46.4 160.6 109 114 A T 0 0 156 3,-0.1 -2,-0.1 4,-0.0 0, 0.0 0.205 360.0 360.0-169.5 360.0 12.9 44.7 161.7 110 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 111 123 A G 0 0 85 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 102.8 15.2 45.3 168.6 112 124 A D > - 0 0 20 1,-0.1 4,-1.6 -5,-0.0 3,-0.5 -0.165 360.0-101.4 -72.7 168.8 13.0 42.4 167.8 113 125 A F H > S+ 0 0 5 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.859 121.0 62.8 -59.7 -35.5 9.3 42.7 167.9 114 126 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.878 104.3 46.3 -60.3 -41.4 9.3 40.9 171.2 115 127 A M H > S+ 0 0 40 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.873 111.5 49.6 -66.6 -40.8 11.4 43.6 172.8 116 128 A I H X S+ 0 0 43 -4,-1.6 4,-1.1 1,-0.2 -2,-0.2 0.921 114.9 46.9 -63.6 -42.5 9.2 46.5 171.4 117 129 A A H X S+ 0 0 2 -4,-2.9 4,-2.4 1,-0.2 3,-0.4 0.906 108.5 56.0 -63.2 -42.2 6.3 44.6 172.7 118 130 A Y H X S+ 0 0 35 -4,-2.3 4,-3.0 -5,-0.2 -2,-0.2 0.918 104.1 51.7 -57.8 -44.5 8.0 44.0 176.1 119 131 A F H < S+ 0 0 122 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.746 112.0 46.6 -70.9 -23.2 8.6 47.8 176.7 120 132 A V H X S+ 0 0 2 -4,-1.1 4,-0.5 -3,-0.4 -1,-0.2 0.880 117.1 44.9 -76.8 -41.4 4.9 48.5 176.1 121 133 A L H >X S+ 0 0 0 -4,-2.4 4,-3.3 1,-0.2 3,-1.1 0.872 97.1 72.0 -67.9 -43.7 3.8 45.6 178.3 122 134 A K H 3< S+ 0 0 107 -4,-3.0 -1,-0.2 1,-0.3 -3,-0.1 0.833 102.6 39.4 -51.6 -44.0 6.2 46.2 181.2 123 135 A P H 34 S+ 0 0 83 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.764 127.2 36.4 -75.0 -20.0 4.5 49.3 182.7 124 136 A R H << S+ 0 0 113 -3,-1.1 2,-0.7 -4,-0.5 -2,-0.2 0.634 108.2 60.5-106.6 -22.0 1.0 48.0 181.9 125 137 A C < + 0 0 12 -4,-3.3 43,-0.7 1,-0.1 -1,-0.2 -0.788 50.2 153.0-120.9 88.6 1.2 44.3 182.6 126 138 A L + 0 0 135 -2,-0.7 -1,-0.1 -3,-0.1 41,-0.1 0.471 29.6 124.4 -95.7 -6.4 2.1 43.6 186.2 127 139 A Q - 0 0 76 39,-0.2 41,-0.4 1,-0.1 2,-0.3 -0.171 61.8-120.7 -58.5 147.0 0.5 40.2 186.7 128 140 A K - 0 0 188 39,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.679 39.9 -98.3 -79.4 144.1 2.5 37.2 187.9 129 141 A G - 0 0 18 -2,-0.3 37,-0.2 1,-0.1 -1,-0.1 -0.209 33.9-174.9 -63.0 154.9 2.5 34.3 185.5 130 142 A S + 0 0 81 35,-1.9 2,-0.3 2,-0.1 36,-0.1 0.499 46.9 97.0-126.2 -14.0 0.1 31.3 186.1 131 143 A L - 0 0 17 34,-0.5 -120,-3.2 31,-0.1 -119,-0.5 -0.679 58.7-137.9 -97.8 140.4 1.0 28.7 183.4 132 144 A T B > -A 10 0A 21 -2,-0.3 4,-2.2 -122,-0.3 5,-0.2 -0.366 35.8-106.2 -72.5 162.6 3.1 25.6 183.5 133 145 A I H > S+ 0 0 0 -124,-2.8 4,-2.3 -127,-0.6 -126,-0.2 0.888 124.2 55.6 -54.3 -38.7 5.4 24.8 180.6 134 146 A Q H > S+ 0 0 68 -128,-1.9 4,-2.1 -125,-0.3 -1,-0.2 0.921 105.5 49.4 -63.7 -40.6 2.9 22.1 179.8 135 147 A Q H > S+ 0 0 80 -129,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.907 107.8 54.1 -68.0 -37.2 -0.0 24.5 179.7 136 148 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.928 108.6 49.8 -60.1 -43.9 2.0 26.8 177.4 137 149 A N H X S+ 0 0 6 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.899 107.8 53.7 -61.1 -38.4 2.5 23.9 175.1 138 150 A D H X S+ 0 0 85 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.902 111.3 45.9 -61.1 -42.8 -1.3 23.1 175.2 139 151 A L H X S+ 0 0 21 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.895 112.2 49.2 -69.9 -39.7 -2.1 26.6 174.1 140 152 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.918 109.4 53.3 -66.3 -41.0 0.5 26.7 171.3 141 153 A D H X S+ 0 0 57 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.873 107.6 53.3 -53.3 -40.1 -0.8 23.4 170.1 142 154 A S H X S+ 0 0 41 -4,-1.5 4,-2.6 1,-0.2 -2,-0.2 0.914 107.6 49.2 -67.0 -41.0 -4.2 25.1 170.0 143 155 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.929 114.0 44.6 -63.7 -46.9 -3.0 27.9 167.9 144 156 A A H X S+ 0 0 3 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.941 114.3 48.9 -63.6 -49.8 -1.3 25.6 165.3 145 157 A S H X S+ 0 0 71 -4,-2.6 4,-1.1 1,-0.2 -2,-0.2 0.909 115.1 44.3 -55.7 -45.9 -4.3 23.3 165.2 146 158 A N H <>S+ 0 0 10 -4,-2.6 5,-2.7 -5,-0.2 -1,-0.2 0.786 109.7 56.7 -76.8 -24.5 -6.7 26.2 164.7 147 159 A N H ><5S+ 0 0 47 -4,-2.1 3,-2.1 -5,-0.2 -2,-0.2 0.959 105.0 51.2 -62.3 -52.2 -4.4 27.8 162.2 148 160 A S H 3<5S+ 0 0 80 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.816 113.6 46.1 -52.2 -31.7 -4.5 24.7 160.1 149 161 A A T 3<5S- 0 0 41 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.394 108.6-125.1 -94.4 2.0 -8.3 24.8 160.3 150 162 A K T < 5 + 0 0 193 -3,-2.1 2,-1.5 1,-0.2 -3,-0.2 0.781 58.3 151.5 57.1 28.0 -8.4 28.6 159.5 151 163 A R >< + 0 0 145 -5,-2.7 4,-1.5 1,-0.2 -1,-0.2 -0.631 16.9 174.8 -88.5 78.2 -10.4 29.0 162.7 152 164 A K H > S+ 0 0 73 -2,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.862 70.9 53.9 -56.2 -43.7 -9.2 32.5 163.4 153 165 A D H > S+ 0 0 94 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.930 106.9 49.4 -60.9 -50.6 -11.4 33.2 166.4 154 166 A L H > S+ 0 0 79 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.836 108.4 56.9 -57.7 -31.3 -10.2 30.1 168.3 155 167 A I H X S+ 0 0 14 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.933 105.7 48.9 -64.1 -45.5 -6.7 31.3 167.5 156 168 A K H X S+ 0 0 89 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.930 110.4 52.1 -59.0 -44.4 -7.4 34.6 169.2 157 169 A K H X S+ 0 0 98 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.819 108.1 49.3 -65.3 -34.4 -8.8 32.8 172.2 158 170 A S H X S+ 0 0 4 -4,-1.9 4,-1.5 2,-0.2 3,-0.3 0.919 113.6 47.9 -67.4 -42.6 -5.8 30.6 172.7 159 171 A L H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.863 107.1 55.6 -62.0 -40.1 -3.5 33.7 172.4 160 172 A L H X S+ 0 0 49 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.773 107.0 50.7 -70.0 -24.5 -5.7 35.6 174.9 161 173 A Q H X S+ 0 0 103 -4,-1.0 4,-0.7 -3,-0.3 -1,-0.2 0.820 110.9 48.7 -80.5 -30.4 -5.1 32.8 177.4 162 174 A L H < S+ 0 0 2 -4,-1.5 4,-0.4 2,-0.1 -2,-0.2 0.910 117.8 40.1 -69.7 -43.4 -1.4 32.9 176.8 163 175 A I H >< S+ 0 0 9 -4,-2.6 3,-1.5 2,-0.2 -2,-0.2 0.974 116.9 43.7 -72.9 -56.8 -1.2 36.7 177.2 164 176 A T H 3< S+ 0 0 54 -4,-1.7 -1,-0.2 1,-0.3 -3,-0.2 0.708 116.8 50.0 -68.1 -17.7 -3.6 37.3 180.1 165 177 A Q T 3< S+ 0 0 77 -4,-0.7 -35,-1.9 -5,-0.2 -34,-0.5 0.549 104.2 70.6 -96.8 -3.7 -2.2 34.4 182.0 166 178 A S S < S- 0 0 0 -3,-1.5 -39,-0.2 -4,-0.4 -37,-0.1 -0.741 78.9-112.9-114.5 157.5 1.5 35.3 181.6 167 179 A S > - 0 0 23 -2,-0.3 4,-1.8 1,-0.1 -39,-0.1 -0.293 39.8-101.4 -72.2 169.5 3.8 38.0 183.0 168 180 A A H > S+ 0 0 9 -43,-0.7 4,-2.1 -41,-0.4 5,-0.1 0.933 124.0 48.8 -55.6 -47.2 5.2 40.7 180.8 169 181 A L H > S+ 0 0 43 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.860 108.2 52.8 -66.3 -38.0 8.6 38.9 180.7 170 182 A E H > S+ 0 0 2 2,-0.2 4,-3.3 1,-0.2 -1,-0.3 0.856 107.5 54.0 -64.7 -33.2 6.9 35.6 179.8 171 183 A Q H X S+ 0 0 0 -4,-1.8 4,-3.2 2,-0.2 5,-0.2 0.936 102.9 54.6 -68.9 -44.3 5.2 37.3 177.0 172 184 A K H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.935 115.7 40.7 -50.6 -46.1 8.5 38.7 175.6 173 185 A W H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.924 111.5 54.8 -71.8 -41.9 9.7 35.0 175.5 174 186 A L H X S+ 0 0 6 -4,-3.3 4,-1.8 1,-0.2 -2,-0.2 0.916 107.2 52.2 -51.2 -46.8 6.3 33.6 174.3 175 187 A I H X S+ 0 0 5 -4,-3.2 4,-2.5 1,-0.2 5,-0.2 0.908 109.4 48.9 -59.7 -41.5 6.5 36.1 171.3 176 188 A R H X>S+ 0 0 10 -4,-1.5 5,-2.2 -5,-0.2 4,-1.2 0.854 109.0 53.5 -66.2 -34.5 10.0 34.8 170.5 177 189 A M H <5S+ 0 0 1 -4,-2.3 -1,-0.2 3,-0.2 -2,-0.2 0.799 110.7 46.6 -69.8 -29.5 8.8 31.2 170.7 178 190 A I H <5S+ 0 0 13 -4,-1.8 -101,-0.2 -5,-0.2 -2,-0.2 0.918 114.9 44.4 -77.1 -45.5 6.0 32.0 168.2 179 191 A I H <5S- 0 0 61 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.722 109.7-132.7 -65.2 -21.7 8.4 33.8 165.8 180 192 A K T <5S+ 0 0 49 -4,-1.2 2,-0.2 -5,-0.2 -3,-0.2 0.899 72.6 107.8 68.4 42.0 10.8 30.9 166.4 181 193 A D < + 0 0 79 -5,-2.2 -1,-0.1 -6,-0.1 -2,-0.1 -0.731 37.1 174.1-149.3 99.7 13.8 33.1 167.0 182 194 A L - 0 0 6 -2,-0.2 -6,-0.1 -116,-0.2 -5,-0.1 0.717 26.0-148.5 -85.4 -24.4 15.0 33.2 170.7 183 195 A K + 0 0 98 1,-0.1 -2,-0.0 -7,-0.1 -1,-0.0 0.896 38.0 155.0 59.9 45.1 18.2 35.2 170.2 184 196 A L - 0 0 13 2,-0.3 -1,-0.1 1,-0.0 3,-0.1 0.706 54.4-125.9 -75.4 -20.0 19.9 33.5 173.1 185 197 A G S S+ 0 0 65 1,-0.2 2,-0.3 -155,-0.0 -155,-0.1 0.803 81.5 102.4 73.8 27.4 23.4 34.2 171.6 186 198 A V S S- 0 0 29 -156,-0.1 -2,-0.3 -155,-0.0 -1,-0.2 -0.962 74.5-120.2-143.4 126.6 24.1 30.5 171.9 187 199 A S > - 0 0 61 -2,-0.3 4,-1.9 1,-0.1 3,-0.1 -0.198 19.5-120.6 -64.2 153.7 24.0 28.2 168.9 188 200 A Q H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.826 116.0 61.8 -67.0 -27.6 21.6 25.2 168.8 189 201 A Q H > S+ 0 0 103 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.940 104.2 48.7 -55.7 -46.8 24.7 23.0 168.4 190 202 A T H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.907 108.5 54.3 -60.5 -43.1 25.8 24.3 171.8 191 203 A I H X S+ 0 0 6 -4,-1.9 4,-2.2 1,-0.2 3,-0.2 0.967 110.1 44.8 -55.5 -56.8 22.3 23.6 173.2 192 204 A F H X S+ 0 0 5 -4,-2.6 4,-2.8 1,-0.2 7,-0.4 0.902 110.3 56.1 -52.4 -43.8 22.5 20.0 172.1 193 205 A S H < S+ 0 0 57 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.885 109.0 46.3 -59.5 -42.1 26.1 19.6 173.4 194 206 A V H < S+ 0 0 9 -4,-2.2 -1,-0.2 -3,-0.2 -2,-0.2 0.863 113.2 50.2 -66.0 -38.9 25.0 20.7 176.8 195 207 A F H < S- 0 0 1 -4,-2.2 2,-0.3 1,-0.3 -2,-0.2 0.938 129.8 -21.2 -66.9 -47.5 22.0 18.4 176.8 196 208 A H >< - 0 0 5 -4,-2.8 3,-1.6 -5,-0.1 4,-0.5 -0.948 50.8-121.6-166.9 143.5 23.9 15.2 175.8 197 209 A N T 3 S+ 0 0 144 22,-0.4 4,-0.3 -2,-0.3 3,-0.1 0.797 118.3 37.9 -56.2 -29.3 27.1 14.2 174.1 198 210 A D T 3> S+ 0 0 28 1,-0.1 4,-2.6 2,-0.1 -1,-0.3 0.341 85.7 102.3-107.4 4.8 25.1 12.4 171.5 199 211 A A H <> S+ 0 0 0 -3,-1.6 4,-2.7 -7,-0.4 -1,-0.1 0.908 84.7 43.8 -59.3 -47.9 22.2 14.8 171.0 200 212 A A H > S+ 0 0 23 -4,-0.5 4,-1.6 2,-0.2 -1,-0.2 0.919 113.7 49.0 -66.1 -47.1 23.4 16.4 167.8 201 213 A E H > S+ 0 0 98 -4,-0.3 4,-0.6 1,-0.2 3,-0.4 0.944 114.8 47.5 -58.4 -43.2 24.4 13.1 166.1 202 214 A L H >X S+ 0 0 5 -4,-2.6 3,-1.4 1,-0.2 4,-0.6 0.915 108.4 54.1 -62.6 -44.4 21.0 11.7 167.1 203 215 A H H 3< S+ 0 0 0 -4,-2.7 3,-0.3 1,-0.3 -1,-0.2 0.773 101.2 60.6 -64.0 -25.1 19.2 14.7 165.9 204 216 A N H 3< S+ 0 0 22 -4,-1.6 31,-3.5 -3,-0.4 -1,-0.3 0.687 111.7 37.5 -74.8 -20.3 20.8 14.4 162.4 205 217 A V H << S+ 0 0 10 -3,-1.4 24,-0.6 -4,-0.6 2,-0.3 0.329 127.8 34.0-114.2 3.6 19.3 10.9 161.9 206 218 A T S < S- 0 0 9 -4,-0.6 2,-2.5 -3,-0.3 -1,-0.3 -0.826 72.1-152.1-151.4 110.2 15.9 11.7 163.5 207 219 A T + 0 0 10 26,-1.2 2,-0.4 -2,-0.3 -4,-0.1 -0.296 63.9 114.9 -83.7 59.1 14.8 15.2 163.0 208 220 A D > - 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