==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 24-JUL-96 3MHT . COMPND 2 MOLECULE: DNA (5'-D(*GP*AP*TP*AP*GP*CP*GP*CP*TP*AP*TP*C)- . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.O'GARA,S.KLIMASAUSKAS,R.J.ROBERTS,X.CHENG . 328 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15228.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 35 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 21.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 0 0 2 0 1 0 2 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 2 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 0 PARALLEL BRIDGES PER LADDER . 1 0 2 1 0 0 1 0 1 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 1 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 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 1 A M 0 0 66 0, 0.0 2,-0.3 0, 0.0 284,-0.1 0.000 360.0 360.0 360.0 169.8 -29.9 32.7 71.5 2 2 A I - 0 0 74 282,-0.1 2,-0.3 307,-0.1 28,-0.0 -0.840 360.0-109.1-123.9 154.1 -30.1 33.2 67.7 3 3 A E - 0 0 163 -2,-0.3 2,-0.4 2,-0.0 27,-0.0 -0.647 31.3-169.6 -86.7 140.6 -30.2 30.7 64.9 4 4 A I + 0 0 28 -2,-0.3 3,-0.1 26,-0.2 308,-0.0 -0.994 17.1 176.3-131.0 136.7 -27.2 30.3 62.6 5 5 A K S S+ 0 0 171 -2,-0.4 2,-2.2 1,-0.1 -1,-0.1 0.707 70.5 74.6-109.3 -29.8 -27.0 28.3 59.3 6 6 A D S S- 0 0 95 1,-0.1 2,-2.6 3,-0.0 -1,-0.1 -0.596 72.8-163.3 -84.1 77.4 -23.5 29.0 58.1 7 7 A K > + 0 0 104 -2,-2.2 3,-1.5 1,-0.2 24,-0.1 -0.438 14.5 175.8 -66.9 79.6 -22.0 26.7 60.7 8 8 A Q T 3 S+ 0 0 48 -2,-2.6 -1,-0.2 1,-0.3 24,-0.1 0.732 70.3 53.7 -58.1 -29.2 -18.5 28.1 60.2 9 9 A L T > S+ 0 0 1 22,-1.6 3,-2.0 19,-0.2 -1,-0.3 0.208 71.3 145.5 -99.1 20.6 -17.0 26.0 63.0 10 10 A T T < S+ 0 0 99 -3,-1.5 23,-0.2 21,-0.4 22,-0.1 -0.285 72.6 16.4 -59.4 131.3 -18.1 22.6 61.8 11 11 A G T 3 S+ 0 0 59 21,-1.3 2,-0.3 1,-0.3 -1,-0.3 0.519 95.5 121.0 86.4 1.4 -15.4 20.0 62.6 12 12 A L < - 0 0 27 -3,-2.0 22,-2.2 20,-0.2 2,-0.3 -0.762 52.1-142.1 -98.2 151.3 -13.5 22.1 65.2 13 13 A R E -a 34 0A 97 -2,-0.3 60,-2.5 20,-0.2 61,-2.1 -0.869 18.9-171.7-112.6 143.7 -13.0 20.9 68.8 14 14 A F E -ab 35 74A 0 20,-2.1 22,-1.7 -2,-0.3 23,-0.7 -0.980 19.8-132.1-140.6 153.6 -13.1 23.2 71.8 15 15 A I E -ab 37 75A 0 59,-1.7 61,-2.2 -2,-0.3 2,-0.9 -0.855 13.4-149.0-102.4 131.9 -12.4 23.2 75.6 16 16 A D E > -ab 38 76A 1 21,-2.9 23,-2.9 -2,-0.4 3,-0.7 -0.690 20.9-177.7-104.0 78.9 -15.0 24.7 78.0 17 17 A L E 3 S+ab 39 77A 2 59,-2.1 61,-0.7 -2,-0.9 23,-0.1 -0.586 72.3 10.3 -79.4 142.1 -13.0 26.0 81.0 18 18 A F T 3 S- 0 0 2 21,-0.5 60,-0.3 -2,-0.2 -1,-0.3 0.941 83.3-177.0 56.5 51.5 -14.9 27.5 83.9 19 19 A A X + 0 0 0 20,-3.3 3,-2.2 -3,-0.7 4,-0.4 0.873 11.9 164.0 -49.4 -44.6 -18.0 26.1 82.2 20 20 A G T 3 S- 0 0 4 309,-0.3 -1,-0.2 1,-0.3 29,-0.1 -0.432 78.6 -8.8 57.4-129.0 -20.5 27.4 84.6 21 21 A L T 3 S- 0 0 2 280,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.744 100.0-106.9 -72.9 -21.4 -23.8 27.1 82.9 22 22 A G S X> S+ 0 0 0 -3,-2.2 4,-2.2 -4,-0.2 3,-1.1 0.510 70.2 144.7 105.6 8.3 -22.3 26.2 79.5 23 23 A G H 3> S+ 0 0 0 306,-1.2 4,-2.1 -4,-0.4 5,-0.2 0.890 74.7 50.9 -46.3 -43.6 -22.9 29.5 77.8 24 24 A F H 3> S+ 0 0 0 -5,-0.4 4,-2.1 305,-0.3 -1,-0.3 0.849 110.1 50.8 -65.7 -30.6 -19.7 29.1 75.9 25 25 A R H <> S+ 0 0 12 -3,-1.1 4,-3.4 2,-0.2 5,-0.3 0.985 108.8 48.5 -69.7 -58.0 -20.7 25.6 74.8 26 26 A L H X S+ 0 0 26 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.868 113.2 50.3 -46.0 -46.0 -24.1 26.6 73.5 27 27 A A H >< S+ 0 0 0 -4,-2.1 3,-0.7 -5,-0.3 4,-0.3 0.988 115.5 38.7 -61.1 -59.8 -22.6 29.4 71.6 28 28 A L H ><>S+ 0 0 1 -4,-2.1 3,-1.7 1,-0.2 5,-1.3 0.881 113.9 57.0 -61.8 -34.4 -19.9 27.5 69.9 29 29 A E H ><5S+ 0 0 70 -4,-3.4 3,-1.6 1,-0.3 -1,-0.2 0.813 95.8 63.0 -67.5 -30.0 -22.2 24.4 69.4 30 30 A S T <<5S+ 0 0 22 -4,-1.7 -1,-0.3 -3,-0.7 -26,-0.2 0.600 102.4 54.3 -72.2 -5.9 -24.7 26.5 67.5 31 31 A C T < 5S- 0 0 0 -3,-1.7 -22,-1.6 -4,-0.3 -21,-0.4 0.338 124.5 -97.3-105.5 -0.0 -21.8 27.0 64.9 32 32 A G T < 5S+ 0 0 18 -3,-1.6 -21,-1.3 1,-0.3 -3,-0.2 0.447 81.4 125.5 101.6 -0.8 -21.0 23.3 64.3 33 33 A A < - 0 0 8 -5,-1.3 2,-0.4 -23,-0.2 -1,-0.3 -0.220 50.6-129.0 -81.6 177.2 -18.0 22.9 66.7 34 34 A E E -a 13 0A 118 -22,-2.2 -20,-2.1 -25,-0.1 2,-0.7 -0.977 6.3-130.9-141.8 127.7 -17.7 20.2 69.4 35 35 A C E +a 14 0A 14 -2,-0.4 -20,-0.2 -22,-0.2 3,-0.1 -0.612 24.4 174.9 -77.1 110.8 -16.9 20.3 73.1 36 36 A V E + 0 0 40 -22,-1.7 2,-0.3 -2,-0.7 -21,-0.2 0.520 67.4 12.6 -92.6 -8.4 -14.2 17.7 73.9 37 37 A Y E -a 15 0A 23 -23,-0.7 -21,-2.9 32,-0.1 2,-0.3 -0.953 61.8-164.0-164.8 146.7 -13.6 18.7 77.6 38 38 A S E -a 16 0A 4 -2,-0.3 20,-2.0 -23,-0.2 2,-0.4 -0.980 2.2-162.6-138.0 148.9 -15.3 20.8 80.2 39 39 A N E +ac 17 58A 2 -23,-2.9 -20,-3.3 -2,-0.3 -21,-0.5 -0.980 25.6 135.7-139.0 128.8 -14.2 22.2 83.5 40 40 A E - 0 0 0 18,-1.9 20,-0.1 -2,-0.4 -2,-0.0 -0.847 25.2-166.6-166.5 127.3 -16.2 23.6 86.4 41 41 A W + 0 0 126 -2,-0.3 19,-0.1 18,-0.1 2,-0.1 0.868 54.8 106.0 -91.5 -33.1 -15.7 23.0 90.1 42 42 A D > - 0 0 36 1,-0.1 4,-2.8 2,-0.1 3,-0.4 -0.216 65.4-141.5 -55.6 117.3 -18.9 24.3 91.7 43 43 A K H > S+ 0 0 129 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.822 99.5 44.7 -45.1 -47.6 -21.0 21.3 92.7 44 44 A Y H > S+ 0 0 90 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.849 111.2 52.5 -71.0 -35.5 -24.3 22.9 91.7 45 45 A A H > S+ 0 0 4 -3,-0.4 4,-2.2 1,-0.2 3,-0.2 0.943 107.5 53.9 -65.1 -43.1 -23.0 24.2 88.4 46 46 A Q H X S+ 0 0 27 -4,-2.8 4,-2.4 1,-0.2 5,-0.3 0.918 104.1 57.1 -56.2 -42.7 -21.8 20.7 87.7 47 47 A E H X S+ 0 0 73 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.901 110.0 41.0 -57.4 -47.1 -25.4 19.5 88.4 48 48 A V H X S+ 0 0 0 -4,-1.7 4,-1.7 -3,-0.2 -1,-0.2 0.844 110.7 56.8 -71.3 -34.9 -27.0 21.7 85.7 49 49 A Y H >X S+ 0 0 0 -4,-2.2 4,-1.2 2,-0.2 3,-0.9 0.985 112.5 42.7 -58.0 -52.6 -24.2 21.2 83.2 50 50 A E H >X S+ 0 0 96 -4,-2.4 4,-2.1 1,-0.3 3,-0.6 0.899 110.0 56.7 -58.2 -43.9 -24.9 17.4 83.4 51 51 A M H 3< S+ 0 0 83 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.824 119.3 32.7 -60.7 -27.1 -28.6 18.0 83.4 52 52 A N H << S+ 0 0 34 -4,-1.7 -1,-0.2 -3,-0.9 -2,-0.2 0.431 134.3 20.8-110.7 -2.6 -28.2 19.8 80.1 53 53 A F H << S- 0 0 41 -4,-1.2 -3,-0.2 -3,-0.6 -2,-0.2 0.398 92.8-120.6-139.9 -9.4 -25.3 18.1 78.3 54 54 A G S < S+ 0 0 65 -4,-2.1 2,-0.3 -5,-0.5 -4,-0.2 0.471 79.7 104.4 79.3 1.9 -25.1 14.7 80.0 55 55 A E - 0 0 69 -6,-0.4 -1,-0.3 -9,-0.1 -2,-0.2 -0.801 61.0-144.6-114.5 157.9 -21.6 15.4 81.1 56 56 A K - 0 0 135 -2,-0.3 -18,-0.1 -7,-0.1 -9,-0.1 -0.989 28.6-126.1-120.4 122.1 -20.1 16.2 84.4 57 57 A P - 0 0 5 0, 0.0 -18,-0.2 0, 0.0 -7,-0.0 -0.265 26.8 -99.5 -65.1 156.1 -17.1 18.6 84.2 58 58 A E B -c 39 0A 83 -20,-2.0 -18,-1.9 1,-0.1 3,-0.2 -0.277 44.9-108.8 -71.3 161.8 -13.7 17.9 85.8 59 59 A G S S- 0 0 30 1,-0.2 -18,-0.1 -20,-0.1 -1,-0.1 0.185 72.2 -1.4 -78.6-160.0 -12.9 19.4 89.1 60 60 A D > - 0 0 42 1,-0.2 3,-1.6 -19,-0.1 -1,-0.2 0.105 57.4-152.8 -29.6 108.1 -10.5 22.2 90.4 61 61 A I G > S+ 0 0 7 1,-0.3 3,-1.3 -3,-0.2 -1,-0.2 0.799 89.3 67.5 -60.1 -31.6 -8.7 23.4 87.3 62 62 A T G 3 S+ 0 0 66 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.741 103.6 45.8 -64.0 -24.5 -5.7 24.5 89.4 63 63 A Q G < S+ 0 0 156 -3,-1.6 2,-0.5 2,-0.1 -1,-0.3 -0.295 87.0 106.7-112.7 47.9 -4.9 20.9 90.1 64 64 A V S < S- 0 0 13 -3,-1.3 2,-0.3 -6,-0.1 5,-0.1 -0.972 74.5-122.8-127.5 113.3 -5.3 19.4 86.7 65 65 A N > - 0 0 83 -2,-0.5 3,-2.7 1,-0.2 4,-0.4 -0.420 19.7-138.1 -56.7 114.5 -2.1 18.4 84.9 66 66 A E G > S+ 0 0 43 -2,-0.3 3,-2.0 1,-0.3 -1,-0.2 0.809 101.0 65.5 -44.8 -35.7 -2.3 20.4 81.7 67 67 A K G 3 S+ 0 0 135 1,-0.3 -1,-0.3 43,-0.0 -2,-0.1 0.791 89.5 66.8 -58.7 -30.5 -1.1 17.4 79.8 68 68 A T G < S+ 0 0 84 -3,-2.7 -1,-0.3 2,-0.0 -2,-0.2 0.673 79.2 101.8 -64.5 -21.1 -4.3 15.6 80.7 69 69 A I S < S- 0 0 2 -3,-2.0 3,-0.1 -4,-0.4 -32,-0.1 -0.511 77.3-119.8 -71.2 133.7 -6.2 18.1 78.5 70 70 A P - 0 0 42 0, 0.0 -1,-0.1 0, 0.0 -34,-0.1 -0.146 36.4 -83.7 -66.7 163.4 -7.2 16.7 75.1 71 71 A D + 0 0 106 -35,-0.1 2,-0.3 -57,-0.0 -35,-0.1 -0.343 62.1 169.9 -63.3 151.6 -6.1 18.2 71.8 72 72 A H - 0 0 11 39,-0.3 42,-0.3 1,-0.1 -58,-0.2 -0.985 38.1-148.8-162.5 159.9 -8.4 21.1 70.8 73 73 A D S S+ 0 0 33 -60,-2.5 42,-2.2 1,-0.3 41,-0.6 0.842 84.4 34.7-101.2 -44.8 -8.7 23.9 68.4 74 74 A I E -bd 14 115A 1 -61,-2.1 -59,-1.7 40,-0.2 2,-0.5 -0.932 66.7-153.1-115.1 134.2 -10.5 26.7 70.3 75 75 A L E -bd 15 116A 0 40,-2.5 42,-3.2 -2,-0.4 2,-0.4 -0.948 12.9-165.9-107.5 126.1 -10.0 27.4 74.0 76 76 A C E +bd 16 117A 0 -61,-2.2 -59,-2.1 -2,-0.5 2,-0.3 -0.949 16.1 158.5-113.2 132.9 -13.0 29.0 75.7 77 77 A A E -bd 17 118A 0 40,-2.4 42,-1.7 -2,-0.4 2,-0.7 -0.867 29.0-176.4-160.9 122.0 -12.8 30.6 79.1 78 78 A G - 0 0 0 -61,-0.7 42,-0.1 -2,-0.3 3,-0.1 -0.772 35.8-158.8-110.0 75.3 -14.8 33.2 81.1 79 79 A F - 0 0 7 -2,-0.7 -2,-0.1 40,-0.3 19,-0.0 -0.191 32.0 -73.2 -59.4 151.5 -12.4 33.2 84.1 80 80 A P - 0 0 4 0, 0.0 -1,-0.1 0, 0.0 20,-0.1 -0.062 42.7-171.3 -42.2 141.2 -13.6 34.4 87.6 81 81 A C >> + 0 0 27 -3,-0.1 3,-2.8 1,-0.1 4,-1.5 0.443 54.8 104.4-122.4 -0.3 -14.0 38.1 87.8 82 82 A Q T 34 S+ 0 0 38 1,-0.3 3,-0.4 2,-0.2 10,-0.1 0.894 82.5 57.1 -50.8 -37.4 -14.7 38.8 91.5 83 83 A A T 34 S+ 0 0 0 14,-0.5 9,-1.6 1,-0.2 -1,-0.3 0.385 117.5 30.0 -77.8 10.1 -11.1 40.1 91.7 84 84 A F T <4 S+ 0 0 2 -3,-2.8 -1,-0.2 7,-0.1 -2,-0.2 0.431 86.4 117.3-140.6 -9.5 -11.6 42.8 89.0 85 85 A S >< - 0 0 29 -4,-1.5 3,-1.9 -3,-0.4 5,-0.0 -0.381 69.0-126.2 -68.3 147.7 -15.2 43.9 89.0 86 86 A I T 3 S+ 0 0 132 1,-0.3 4,-0.1 -2,-0.1 -1,-0.1 0.855 109.6 64.7 -58.8 -30.3 -16.1 47.5 89.8 87 87 A S T 3 S+ 0 0 70 2,-0.1 -1,-0.3 3,-0.0 2,-0.2 0.557 100.3 54.9 -73.5 -8.6 -18.4 45.9 92.4 88 88 A G S < S- 0 0 33 -3,-1.9 2,-1.1 -6,-0.1 -5,-0.1 -0.543 100.2 -78.1-121.2-176.8 -15.7 44.4 94.6 89 89 A K - 0 0 178 -2,-0.2 2,-2.4 1,-0.1 3,-0.2 -0.748 53.9-134.9 -79.3 102.2 -12.5 45.1 96.5 90 90 A Q + 0 0 93 -2,-1.1 -1,-0.1 1,-0.2 -7,-0.1 0.040 50.3 149.5 -57.2 38.6 -10.3 45.2 93.4 91 91 A K >> - 0 0 121 -2,-2.4 3,-1.9 1,-0.1 4,-0.5 0.553 29.0-175.6 -53.8 -8.4 -7.4 43.1 94.7 92 92 A G G >4 - 0 0 0 -9,-1.6 3,-1.5 1,-0.3 5,-0.2 -0.153 64.7 -5.9 50.9-136.9 -6.6 41.8 91.3 93 93 A F G 34 S+ 0 0 56 1,-0.3 -1,-0.3 5,-0.1 5,-0.2 0.624 127.9 69.3 -64.0 -20.0 -3.9 39.1 91.1 94 94 A E G <4 S+ 0 0 169 -3,-1.9 -1,-0.3 -11,-0.1 2,-0.2 0.832 87.0 86.7 -67.9 -28.1 -3.2 39.6 94.8 95 95 A D S X< S- 0 0 18 -3,-1.5 3,-2.4 -4,-0.5 4,-0.3 -0.502 88.0-126.9 -74.6 136.5 -6.6 38.0 95.3 96 96 A S T 3 S+ 0 0 100 1,-0.3 3,-0.3 -2,-0.2 -1,-0.1 0.696 111.5 51.0 -52.0 -27.1 -6.7 34.2 95.4 97 97 A R T 3 S+ 0 0 103 -5,-0.2 -14,-0.5 1,-0.2 -1,-0.3 0.047 96.5 72.1-101.1 20.5 -9.4 34.2 92.6 98 98 A G S < S+ 0 0 4 -3,-2.4 3,-0.3 -5,-0.2 -2,-0.2 0.453 81.6 67.1-114.3 1.1 -7.4 36.5 90.3 99 99 A T > + 0 0 55 -4,-0.3 3,-0.6 -3,-0.3 4,-0.4 0.319 63.3 101.2-105.6 6.6 -4.7 34.1 89.1 100 100 A L T >> S+ 0 0 17 1,-0.2 4,-1.9 2,-0.2 3,-0.5 0.692 72.7 69.8 -64.4 -18.8 -6.7 31.6 87.1 101 101 A F H 3> S+ 0 0 1 -3,-0.3 4,-2.9 1,-0.3 3,-0.4 0.964 94.3 54.1 -63.3 -45.9 -5.5 33.4 84.0 102 102 A F H <> S+ 0 0 74 -3,-0.6 4,-1.5 1,-0.3 -1,-0.3 0.693 104.5 55.5 -62.0 -15.2 -2.1 32.0 84.6 103 103 A D H <> S+ 0 0 21 -3,-0.5 4,-0.9 -4,-0.4 -1,-0.3 0.868 107.1 48.8 -82.9 -36.3 -3.9 28.6 84.7 104 104 A I H >X S+ 0 0 1 -4,-1.9 4,-2.8 -3,-0.4 3,-1.2 0.964 110.4 53.4 -62.6 -47.4 -5.2 29.4 81.3 105 105 A A H 3X S+ 0 0 5 -4,-2.9 4,-2.6 1,-0.3 -1,-0.2 0.858 106.0 49.8 -56.5 -43.4 -1.7 30.4 80.2 106 106 A R H 3X S+ 0 0 42 -4,-1.5 4,-0.5 2,-0.2 -1,-0.3 0.700 111.8 51.2 -71.8 -16.6 -0.1 27.1 81.3 107 107 A I H XX S+ 0 0 0 -3,-1.2 4,-2.4 -4,-0.9 3,-0.7 0.900 111.0 46.7 -80.2 -48.5 -2.8 25.3 79.4 108 108 A V H 3X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.902 106.0 59.0 -59.3 -43.5 -2.2 27.3 76.2 109 109 A R H 3< S+ 0 0 145 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.780 114.6 36.4 -58.0 -30.3 1.6 26.8 76.4 110 110 A E H << S+ 0 0 92 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.860 127.5 32.0 -90.3 -42.7 1.2 23.0 76.3 111 111 A K H < S- 0 0 43 -4,-2.4 -39,-0.3 -5,-0.1 -2,-0.2 0.554 83.3-154.3 -93.4 -12.1 -1.7 22.5 73.9 112 112 A K < - 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0 0 1 23,-0.6 2,-1.0 -23,-0.1 -2,-0.1 -0.991 26.6-100.4-141.9 143.3 -22.5 35.2 79.7 307 307 A V >> - 0 0 0 -2,-0.3 4,-1.2 1,-0.2 3,-1.0 -0.489 34.2-157.3 -68.2 100.7 -25.0 36.5 77.1 308 308 A I H >> S+ 0 0 0 -25,-1.5 4,-2.0 -2,-1.0 3,-1.0 0.909 83.4 63.3 -44.2 -64.8 -25.1 33.7 74.6 309 309 A N H 3> S+ 0 0 11 -25,-0.3 4,-1.7 1,-0.3 -1,-0.2 0.764 104.0 51.4 -31.7 -45.5 -26.4 35.8 71.6 310 310 A V H <> S+ 0 0 2 -3,-1.0 4,-1.7 1,-0.2 -1,-0.3 0.947 107.5 47.8 -63.3 -53.3 -23.2 37.8 71.7 311 311 A L H X S+ 0 0 59 -4,-1.7 4,-1.8 1,-0.2 3,-1.3 0.977 114.4 49.6 -54.4 -67.0 -21.7 36.5 66.7 314 314 A I H 3X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.3 3,-0.2 0.817 110.3 52.1 -40.3 -48.2 -18.0 36.5 67.8 315 315 A A H 3X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.3 -1,-0.3 0.903 106.3 53.6 -56.8 -44.1 -17.8 32.8 67.2 316 316 A Y H X S+ 0 0 0 -4,-2.8 3,-1.4 -5,-0.2 4,-1.2 0.993 109.8 52.1 -67.6 -61.8 -15.0 31.1 62.1 320 320 A S H >X S+ 0 0 46 -4,-3.4 3,-1.6 1,-0.3 4,-0.8 0.882 110.5 49.3 -38.2 -55.7 -15.3 33.3 59.1 321 321 A S H 3< S+ 0 0 9 -4,-2.7 3,-0.3 1,-0.3 -1,-0.3 0.779 109.8 52.1 -59.7 -30.0 -11.7 34.5 59.6 322 322 A L H << S+ 0 0 16 -3,-1.4 -1,-0.3 -4,-1.2 -2,-0.2 0.605 107.2 52.0 -82.5 -14.5 -10.4 31.0 59.9 323 323 A N H << S+ 0 0 83 -3,-1.6 2,-1.9 -4,-1.2 -1,-0.2 0.529 77.6 99.7 -99.8 -9.3 -11.9 29.8 56.7 324 324 A F < + 0 0 143 -4,-0.8 -1,-0.1 -3,-0.3 -145,-0.1 -0.615 41.5 143.8 -78.6 87.6 -10.6 32.4 54.5 325 325 A K + 0 0 166 -2,-1.9 -1,-0.1 0, 0.0 -3,-0.0 -0.435 21.9 168.3-124.1 58.0 -7.7 30.4 53.1 326 326 A P 0 0 87 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.025 360.0 360.0 -63.8 175.9 -7.5 31.4 49.4 327 327 A Y 0 0 308 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.850 360.0 360.0 -96.2 360.0 -4.6 30.6 47.0 328 ! 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 0.0 329 328 A X 0 0 46 0, 0.0 -306,-1.2 0, 0.0 -23,-0.6 0.000 360.0 360.0 360.0 360.0 -19.8 30.4 82.3