==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/DNA 22-APR-08 3CWS . COMPND 2 MOLECULE: DNA-3-METHYLADENINE GLYCOSYLASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.R.BOWMAN,S.LEE,S.WANG,G.L.VERDINE . 1126 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 758 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 11 1.0 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 . 45 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 153 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 402 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 0 6 6 0 11 6 4 11 0 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 3 4 5 0 4 4 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 . 4 0 0 4 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 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 0 168 0, 0.0 61,-0.2 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 -62.4 29.5 1.1 69.7 2 2 A Y E -A 61 0A 37 59,-1.9 59,-3.0 58,-0.1 2,-0.4 -0.345 360.0-155.4 -70.1 153.2 29.8 -2.1 67.8 3 3 A T E -A 60 0A 62 57,-0.2 2,-0.3 -2,-0.0 57,-0.2 -0.996 12.8-174.2-138.9 139.6 33.2 -3.3 66.7 4 4 A L E -A 59 0A 4 55,-1.8 55,-2.3 -2,-0.4 2,-0.2 -0.921 19.2-131.1-126.0 151.7 34.6 -5.6 63.9 5 5 A N E -A 58 0A 90 -2,-0.3 2,-0.3 911,-0.2 53,-0.2 -0.635 19.4-176.6-103.3 161.6 38.1 -6.8 63.3 6 6 A W - 0 0 20 51,-1.6 79,-0.1 -2,-0.2 78,-0.1 -0.920 28.7-105.7-145.1 170.4 40.3 -6.9 60.2 7 7 A Q - 0 0 69 79,-0.5 50,-0.0 77,-0.3 79,-0.0 -0.877 50.8 -84.1-106.2 129.7 43.7 -8.2 59.2 8 8 A P S S+ 0 0 51 0, 0.0 2,-0.1 0, 0.0 3,-0.0 -0.433 98.1 53.4 -71.4 149.4 46.7 -5.8 58.7 9 9 A P + 0 0 57 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.562 62.5 161.7 -89.0 159.1 47.6 -4.2 56.5 10 10 A Y - 0 0 21 -2,-0.1 2,-1.5 -4,-0.1 3,-0.2 -0.973 31.3-146.2-138.1 117.9 44.6 -2.2 55.5 11 11 A D > + 0 0 46 93,-2.7 4,-2.1 -2,-0.4 95,-0.2 -0.642 26.8 169.4 -87.2 84.7 45.0 1.0 53.4 12 12 A W H > S+ 0 0 14 -2,-1.5 4,-2.9 1,-0.2 5,-0.3 0.834 73.3 56.4 -65.2 -34.5 42.2 3.1 54.9 13 13 A S H > S+ 0 0 97 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.916 109.6 47.0 -65.8 -38.7 43.3 6.3 53.2 14 14 A W H > S+ 0 0 16 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.943 115.0 46.0 -64.8 -48.2 43.1 4.5 49.8 15 15 A M H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.938 113.3 47.5 -59.1 -53.0 39.7 3.0 50.6 16 16 A L H X S+ 0 0 10 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.840 113.5 50.1 -59.7 -34.1 38.2 6.2 52.0 17 17 A G H X S+ 0 0 40 -4,-1.7 4,-2.0 -5,-0.3 -1,-0.2 0.880 108.0 51.6 -72.2 -38.7 39.5 8.1 49.0 18 18 A F H X S+ 0 0 4 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.934 114.1 45.4 -62.8 -43.4 38.0 5.6 46.6 19 19 A L H X S+ 0 0 6 -4,-2.5 4,-0.7 1,-0.2 3,-0.3 0.845 109.6 53.5 -68.8 -36.6 34.7 6.0 48.3 20 20 A A H >< S+ 0 0 50 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.883 101.7 59.0 -67.3 -37.9 34.8 9.8 48.4 21 21 A A H 3< S+ 0 0 56 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.820 118.4 32.1 -60.6 -28.5 35.5 10.0 44.7 22 22 A R H 3< S+ 0 0 30 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.2 0.406 89.6 135.3-108.4 0.5 32.1 8.2 44.2 23 23 A A << - 0 0 25 -4,-0.7 2,-0.5 -3,-0.6 113,-0.1 -0.133 49.6-133.8 -54.2 142.0 30.3 9.5 47.2 24 24 A V >> - 0 0 2 111,-0.1 4,-3.0 112,-0.0 3,-1.6 -0.882 21.8-114.6-105.2 125.4 26.7 10.6 46.6 25 25 A S T 34 S+ 0 0 71 -2,-0.5 4,-0.1 1,-0.3 115,-0.1 -0.299 99.0 12.4 -58.3 132.8 25.5 14.0 48.1 26 26 A S T 34 S+ 0 0 40 2,-0.4 127,-2.2 1,-0.1 -1,-0.3 0.128 127.6 59.7 85.6 -18.9 22.9 13.7 50.8 27 27 A V T <4 S+ 0 0 0 -3,-1.6 11,-1.8 1,-0.2 2,-0.3 0.808 106.4 30.3-104.8 -45.9 23.5 9.9 51.1 28 28 A E E < -B 37 0A 12 -4,-3.0 -2,-0.4 9,-0.2 2,-0.4 -0.800 51.7-167.4-118.6 159.8 27.1 9.6 52.0 29 29 A T E -B 36 0A 51 7,-2.4 7,-2.4 -2,-0.3 2,-0.4 -0.938 13.5-171.6-144.2 115.0 29.7 11.6 54.0 30 30 A V E +B 35 0A 37 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.943 9.9 165.7-116.2 134.3 33.3 10.6 53.7 31 31 A A - 0 0 29 3,-2.5 -11,-0.1 -2,-0.4 3,-0.1 -0.744 51.2 -96.4-132.0 178.1 36.2 12.0 55.8 32 32 A D S S+ 0 0 143 -2,-0.2 -16,-0.1 1,-0.2 3,-0.1 0.686 122.7 29.6 -74.6 -15.8 39.8 11.0 56.5 33 33 A S S S+ 0 0 60 1,-0.2 2,-0.3 -17,-0.1 -1,-0.2 0.438 123.9 21.5-122.9 -1.8 38.8 9.2 59.7 34 34 A Y - 0 0 87 17,-0.2 -3,-2.5 -3,-0.1 2,-0.4 -0.989 52.2-142.9-159.8 168.0 35.3 7.9 59.2 35 35 A Y E +BC 30 50A 4 15,-2.1 15,-4.0 -2,-0.3 2,-0.3 -0.995 23.7 175.9-135.2 134.9 32.5 7.0 56.7 36 36 A A E +BC 29 49A 3 -7,-2.4 -7,-2.4 -2,-0.4 2,-0.3 -0.997 6.1 151.2-143.5 146.4 28.9 7.7 57.3 37 37 A R E -BC 28 48A 9 11,-1.9 11,-2.7 -2,-0.3 -9,-0.2 -0.992 45.0 -86.4-166.2 165.9 25.7 7.3 55.3 38 38 A S E - C 0 47A 1 -11,-1.8 2,-0.3 115,-0.3 9,-0.2 -0.416 44.5-169.8 -73.1 153.3 21.9 6.7 55.2 39 39 A L E - C 0 46A 6 7,-1.8 7,-1.6 -2,-0.1 2,-0.4 -0.969 12.7-165.3-153.5 133.1 20.9 3.0 55.4 40 40 A A E + C 0 45A 39 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.942 8.3 176.3-119.6 141.1 17.6 1.2 54.9 41 41 A V E > S- C 0 44A 20 3,-2.3 3,-2.0 -2,-0.4 2,-0.3 -0.842 72.4 -50.5-143.1 97.8 16.9 -2.4 55.8 42 42 A G T 3 S- 0 0 64 -2,-0.3 -1,-0.1 1,-0.3 1006,-0.0 -0.538 121.4 -25.0 68.4-131.1 13.3 -3.2 55.2 43 43 A E T 3 S+ 0 0 155 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.382 116.7 104.1 -95.0 5.2 11.3 -0.4 56.8 44 44 A Y E < +C 41 0A 68 -3,-2.0 -3,-2.3 23,-0.1 2,-0.3 -0.701 50.4 179.3 -87.0 135.6 14.1 0.3 59.3 45 45 A R E +C 40 0A 45 21,-0.4 2,-0.3 -2,-0.4 -5,-0.2 -0.991 15.0 109.8-141.7 149.0 16.1 3.5 58.6 46 46 A G E -C 39 0A 0 -7,-1.6 -7,-1.8 -2,-0.3 2,-0.4 -0.947 56.3 -65.1 180.0-160.3 18.9 5.5 60.1 47 47 A V E -C 38 0A 11 -2,-0.3 17,-1.7 -9,-0.2 2,-0.5 -0.961 31.9-156.3-122.4 136.1 22.5 6.6 59.8 48 48 A V E -CD 37 63A 2 -11,-2.7 -11,-1.9 -2,-0.4 2,-0.5 -0.942 6.7-167.3-112.3 131.8 25.6 4.4 60.0 49 49 A T E -CD 36 62A 33 13,-2.2 13,-2.4 -2,-0.5 2,-0.5 -0.980 2.7-162.9-121.3 125.4 29.0 5.8 61.0 50 50 A A E -CD 35 61A 2 -15,-4.0 -15,-2.1 -2,-0.5 11,-0.2 -0.941 6.7-176.2-112.4 124.4 32.1 3.8 60.5 51 51 A I E - D 0 60A 81 9,-3.2 9,-3.0 -2,-0.5 -17,-0.2 -0.944 15.6-144.9-123.0 110.9 35.3 4.7 62.4 52 52 A P E - D 0 59A 22 0, 0.0 2,-0.5 0, 0.0 7,-0.2 -0.479 4.0-157.9 -75.9 146.3 38.5 2.9 61.8 53 53 A D E >>> - D 0 58A 34 5,-3.0 5,-1.7 1,-0.2 3,-1.4 -0.841 8.6-176.1-125.4 89.0 40.9 2.3 64.6 54 54 A I G >45S+ 0 0 108 -2,-0.5 3,-1.2 1,-0.3 -1,-0.2 0.879 77.7 62.8 -51.2 -48.7 44.4 1.7 63.1 55 55 A A G 345S+ 0 0 83 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.742 119.9 24.0 -54.0 -25.2 46.1 0.9 66.4 56 56 A R G <45S- 0 0 153 -3,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.249 100.5-117.4-130.6 18.3 43.9 -2.1 67.0 57 57 A H T <<5S+ 0 0 80 -3,-1.2 -51,-1.6 -4,-0.5 2,-0.3 0.897 71.3 136.9 45.1 47.3 42.7 -3.2 63.5 58 58 A T E < -AD 5 53A 14 -5,-1.7 -5,-3.0 -53,-0.2 2,-0.5 -0.911 47.0-152.9-122.6 150.0 39.2 -2.5 64.7 59 59 A L E -AD 4 52A 0 -55,-2.3 -55,-1.8 -2,-0.3 2,-0.4 -0.971 14.5-151.1-124.7 112.8 36.3 -0.8 62.9 60 60 A H E -AD 3 51A 55 -9,-3.0 -9,-3.2 -2,-0.5 2,-0.5 -0.712 11.7-164.0 -86.9 132.5 33.8 0.9 65.3 61 61 A I E -AD 2 50A 1 -59,-3.0 -59,-1.9 -2,-0.4 2,-0.4 -0.973 5.4-168.9-121.2 128.1 30.3 1.1 64.0 62 62 A N E - D 0 49A 71 -13,-2.4 -13,-2.2 -2,-0.5 2,-0.4 -0.939 4.4-164.6-114.8 138.6 27.6 3.4 65.4 63 63 A L E - D 0 48A 8 -2,-0.4 -15,-0.2 -15,-0.2 2,-0.1 -0.976 19.2-125.9-124.0 136.1 23.9 3.0 64.4 64 64 A S >> - 0 0 16 -17,-1.7 3,-2.4 -2,-0.4 4,-0.8 -0.381 43.1 -93.0 -72.3 159.5 21.2 5.6 65.0 65 65 A A G >4 S+ 0 0 89 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.760 119.8 66.5 -43.0 -39.3 18.1 4.4 66.9 66 66 A G G 34 S+ 0 0 26 1,-0.2 -21,-0.4 2,-0.1 -1,-0.3 0.632 105.7 40.6 -64.7 -14.1 16.2 3.5 63.7 67 67 A L G X4 S+ 0 0 0 -3,-2.4 3,-2.4 -23,-0.1 -1,-0.2 0.573 84.9 96.0-108.9 -13.1 18.6 0.7 62.7 68 68 A E G X< S+ 0 0 68 -4,-0.8 3,-1.7 -3,-0.6 4,-0.2 0.820 77.2 62.2 -46.8 -39.8 19.2 -0.9 66.1 69 69 A P G 3 S+ 0 0 47 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.764 116.1 32.1 -61.2 -23.3 16.5 -3.5 65.5 70 70 A V G X> S+ 0 0 19 -3,-2.4 4,-1.7 1,-0.1 3,-0.6 -0.224 80.4 136.1-124.5 39.3 18.5 -4.8 62.5 71 71 A A H X> + 0 0 6 -3,-1.7 4,-2.2 1,-0.2 3,-0.6 0.941 67.6 54.0 -52.5 -56.1 21.9 -4.0 63.9 72 72 A A H 3> S+ 0 0 4 1,-0.3 4,-1.6 -4,-0.2 852,-0.4 0.780 108.5 50.3 -53.3 -31.2 23.6 -7.3 62.9 73 73 A E H <> S+ 0 0 30 -3,-0.6 4,-2.4 2,-0.2 -1,-0.3 0.854 107.2 53.4 -77.8 -34.0 22.5 -6.9 59.3 74 74 A C H S+ 0 0 16 -4,-2.6 5,-1.6 1,-0.2 6,-0.5 0.780 111.1 47.6 -68.5 -24.3 31.8 -5.7 56.4 80 80 A R H <5S+ 0 0 51 -4,-1.5 29,-0.3 -3,-0.2 3,-0.3 0.828 109.5 53.4 -82.3 -33.1 31.0 -6.3 52.8 81 81 A L H <5S+ 0 0 6 -4,-1.9 28,-2.1 28,-0.2 -2,-0.2 0.890 119.1 34.3 -66.4 -39.1 31.5 -2.7 51.9 82 82 A F T <5S- 0 0 1 -4,-2.1 -1,-0.2 26,-0.2 -2,-0.2 0.358 101.2-126.9-100.1 2.7 35.0 -2.7 53.5 83 83 A D T > 5 + 0 0 6 -4,-0.4 3,-1.6 -3,-0.3 -3,-0.2 0.897 42.4 167.0 56.1 44.6 36.2 -6.2 52.7 84 84 A L T 3 < + 0 0 9 -5,-1.6 -77,-0.3 1,-0.3 -1,-0.1 0.705 68.4 67.9 -64.5 -16.7 37.0 -7.0 56.3 85 85 A Q T 3 S+ 0 0 40 -6,-0.5 -1,-0.3 -79,-0.1 833,-0.1 0.700 74.8 117.9 -76.1 -18.2 37.3 -10.7 55.3 86 86 A C < - 0 0 3 -3,-1.6 -79,-0.5 21,-0.1 3,-0.1 -0.223 50.1-160.0 -58.6 131.2 40.4 -10.1 53.2 87 87 A N >> - 0 0 45 1,-0.1 4,-1.6 -81,-0.1 3,-0.6 -0.909 5.6-165.1-109.0 99.3 43.6 -11.8 54.2 88 88 A P H 3> S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 5,-0.5 0.784 82.7 63.3 -57.8 -30.9 46.3 -9.7 52.5 89 89 A Q H 3> S+ 0 0 132 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.932 106.3 45.6 -60.8 -42.6 49.0 -12.3 53.0 90 90 A I H <> S+ 0 0 93 -3,-0.6 4,-0.7 2,-0.2 -1,-0.2 0.971 119.8 38.4 -64.2 -53.1 47.1 -14.7 50.7 91 91 A V H >X S+ 0 0 7 -4,-1.6 4,-2.4 2,-0.2 3,-1.2 0.959 119.3 44.7 -64.7 -54.2 46.3 -12.1 48.0 92 92 A N H 3X S+ 0 0 31 -4,-2.8 4,-1.5 1,-0.3 7,-0.3 0.893 109.8 56.6 -59.6 -38.4 49.6 -10.3 48.0 93 93 A G H 3< S+ 0 0 67 -4,-1.8 -1,-0.3 -5,-0.5 -2,-0.2 0.704 113.6 42.0 -66.2 -17.1 51.5 -13.5 48.1 94 94 A A H << S+ 0 0 57 -3,-1.2 -2,-0.2 -4,-0.7 -1,-0.2 0.778 116.1 43.9 -98.3 -34.6 49.7 -14.5 45.0 95 95 A L H >< S+ 0 0 10 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.579 90.5 179.4 -84.1 -11.4 49.7 -11.3 43.0 96 96 A G G >X + 0 0 39 -4,-1.5 3,-1.3 -5,-0.3 4,-0.6 -0.191 62.6 6.8 51.5-124.1 53.3 -11.0 44.0 97 97 A R G >4 S+ 0 0 140 1,-0.2 3,-0.6 2,-0.2 4,-0.4 0.772 118.7 72.3 -61.4 -29.7 55.0 -7.9 42.7 98 98 A L G <4 S+ 0 0 6 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.768 107.7 35.5 -59.9 -25.2 51.8 -6.4 41.2 99 99 A G G X4 S+ 0 0 0 -3,-1.3 3,-1.0 -7,-0.3 -1,-0.2 0.536 86.4 100.1-106.5 -6.9 50.6 -5.6 44.7 100 100 A A T << S+ 0 0 74 -4,-0.6 -2,-0.1 -3,-0.6 -1,-0.1 0.779 76.6 61.0 -47.8 -37.0 53.8 -4.7 46.5 101 101 A A T 3 S+ 0 0 88 -4,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.892 123.7 13.9 -62.7 -42.2 53.2 -0.9 46.1 102 102 A R X + 0 0 72 -3,-1.0 3,-1.5 1,-0.1 -1,-0.3 -0.611 66.2 169.7-139.1 79.1 50.0 -1.0 48.2 103 103 A P T 3 S+ 0 0 52 0, 0.0 -11,-0.2 0, 0.0 -1,-0.1 0.632 75.9 65.0 -61.7 -18.6 49.6 -4.3 50.2 104 104 A G T 3 S+ 0 0 4 -94,-0.1 -93,-2.7 -5,-0.1 2,-0.1 0.267 72.2 134.9 -91.8 13.2 46.7 -2.9 52.2 105 105 A L < - 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0 0 68 0, 0.0 4,-1.7 0, 0.0 5,-0.2 -0.154 41.5-112.6 -59.5 162.5 11.0 -40.3 46.1 1024 176 D L H > S+ 0 0 57 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.920 116.8 58.7 -64.5 -43.8 13.0 -39.6 42.9 1025 177 D K H > S+ 0 0 155 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.869 104.5 51.9 -51.9 -41.1 10.9 -36.4 42.2 1026 178 D R H >> S+ 0 0 47 2,-0.2 4,-2.3 1,-0.2 3,-0.6 0.983 109.0 47.5 -60.9 -58.8 12.0 -35.1 45.6 1027 179 D A H 3X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.3 -1,-0.2 0.837 111.3 54.0 -51.1 -35.1 15.7 -35.7 44.9 1028 180 D E H 3X S+ 0 0 88 -4,-2.3 4,-2.5 2,-0.2 -1,-0.3 0.877 104.9 53.0 -68.0 -38.4 15.1 -34.0 41.5 1029 181 D A H S+ 0 0 4 -4,-2.5 5,-2.4 1,-0.3 6,-0.9 0.842 108.2 53.0 -55.0 -36.1 18.9 -22.2 40.7 1037 189 D A H ><5S+ 0 0 11 -4,-1.7 3,-1.2 -5,-0.3 -837,-0.9 0.887 105.9 53.8 -67.0 -39.9 20.9 -21.3 43.7 1038 190 D L H 3<5S+ 0 0 29 -4,-1.9 -837,-3.3 1,-0.3 -833,-0.3 0.838 112.0 42.8 -65.1 -36.7 24.1 -21.4 41.7 1039 191 D E T 3<5S- 0 0 71 -4,-1.9 -1,-0.3 -839,-0.2 -2,-0.2 0.015 113.1-113.9-102.4 31.7 22.8 -19.0 39.0 1040 192 D G T < 5S+ 0 0 8 -3,-1.2 -3,-0.2 1,-0.1 4,-0.1 0.664 80.6 124.9 48.6 26.8 21.3 -16.6 41.5 1041 193 D T < + 0 0 60 -5,-2.4 -4,-0.2 -6,-0.2 -1,-0.1 0.499 55.1 77.3 -91.5 -3.4 17.7 -17.3 40.4 1042 194 D L S S- 0 0 4 -6,-0.9 2,-0.1 -5,-0.1 -1,-0.1 -0.918 91.6-120.5-108.2 110.9 16.6 -18.2 43.9 1043 195 D P - 0 0 15 0, 0.0 -2,-0.1 0, 0.0 -850,-0.1 -0.298 25.0-169.9 -53.1 117.1 16.0 -15.1 46.0 1044 196 D M S S+ 0 0 60 -2,-0.1 -83,-0.4 -4,-0.1 2,-0.3 0.457 72.8 34.9 -89.6 -2.9 18.4 -15.5 49.0 1045 197 D T S S- 0 0 64 -85,-0.1 31,-0.1 -853,-0.1 -849,-0.1 -0.982 108.0 -73.6-147.5 152.5 16.8 -12.6 50.8 1046 198 D I - 0 0 75 30,-0.4 -854,-0.1 -2,-0.3 -2,-0.1 -0.239 51.2-139.1 -54.7 121.6 13.2 -11.3 51.0 1047 199 D P - 0 0 10 0, 0.0 3,-0.4 0, 0.0 -857,-0.2 -0.277 20.0-111.5 -75.1 165.5 12.2 -9.6 47.7 1048 200 D G S S+ 0 0 45 -859,-0.8 2,-0.7 1,-0.3 -858,-0.2 0.866 113.5 43.4 -66.5 -36.6 10.1 -6.4 47.5 1049 201 D D > + 0 0 63 -859,-2.8 4,-2.2 -860,-0.2 -1,-0.3 -0.752 68.0 177.6-112.6 81.7 7.1 -8.2 46.1 1050 202 D V H > S+ 0 0 27 -2,-0.7 4,-2.1 -3,-0.4 5,-0.2 0.816 78.4 56.1 -52.9 -36.8 6.8 -11.4 48.1 1051 203 D E H > S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.966 109.4 45.1 -62.1 -52.2 3.6 -12.6 46.2 1052 204 D Q H > S+ 0 0 59 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.894 112.3 52.1 -57.6 -44.2 5.3 -12.4 42.8 1053 205 D A H X S+ 0 0 2 -4,-2.2 4,-1.7 -863,-0.2 -1,-0.2 0.889 109.5 49.3 -62.8 -39.7 8.4 -14.2 44.1 1054 206 D M H X S+ 0 0 10 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.885 108.5 52.9 -67.4 -37.8 6.3 -17.0 45.6 1055 207 D K H < S+ 0 0 138 -4,-2.1 3,-0.5 1,-0.2 4,-0.4 0.946 109.0 50.2 -61.3 -47.0 4.5 -17.4 42.3 1056 208 D T H >< S+ 0 0 54 -4,-2.3 3,-1.3 1,-0.2 4,-0.3 0.857 105.9 56.6 -59.9 -36.9 7.8 -17.7 40.5 1057 209 D L H >< S+ 0 0 4 -4,-1.7 3,-1.9 1,-0.3 -1,-0.2 0.857 96.7 64.6 -64.5 -33.7 8.9 -20.3 43.0 1058 210 D Q T 3< S+ 0 0 78 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.598 90.7 63.4 -67.5 -10.3 5.9 -22.5 42.2 1059 211 D T T < S+ 0 0 107 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.586 82.8 104.3 -86.7 -10.1 7.1 -23.0 38.6 1060 212 D F S X S- 0 0 16 -3,-1.9 3,-1.8 -4,-0.3 2,-0.2 -0.469 88.8-102.5 -68.7 137.7 10.1 -24.7 40.3 1061 213 D P T 3 S+ 0 0 65 0, 0.0 -28,-0.2 0, 0.0 -1,-0.1 -0.450 106.4 14.7 -66.0 128.5 9.9 -28.5 39.9 1062 214 D G T 3 S+ 0 0 45 -2,-0.2 2,-0.5 1,-0.2 -3,-0.1 0.552 101.2 112.3 87.5 8.5 8.7 -30.1 43.1 1063 215 D I < + 0 0 18 -3,-1.8 -1,-0.2 -5,-0.2 -3,-0.1 -0.932 38.0 170.6-122.4 111.3 7.5 -26.8 44.6 1064 216 D G > - 0 0 36 -2,-0.5 4,-2.2 -3,-0.1 5,-0.2 -0.298 52.9 -80.8-101.4-170.8 3.8 -26.2 45.2 1065 217 D R H > S+ 0 0 91 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.919 127.1 52.9 -61.3 -43.9 2.0 -23.4 47.1 1066 218 D W H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.939 112.0 45.7 -56.8 -48.4 2.5 -24.9 50.5 1067 219 D T H > S+ 0 0 9 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.868 113.2 49.4 -63.5 -39.2 6.3 -25.2 49.9 1068 220 D A H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.946 113.5 46.0 -66.3 -47.8 6.5 -21.6 48.5 1069 221 D N H X S+ 0 0 8 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.943 115.5 45.6 -58.3 -51.3 4.6 -20.1 51.4 1070 222 D Y H X S+ 0 0 21 -4,-2.6 4,-2.4 -5,-0.3 5,-0.5 0.865 113.7 51.1 -62.0 -36.7 6.6 -22.1 54.0 1071 223 D F H X>S+ 0 0 9 -4,-2.1 4,-2.6 -5,-0.2 5,-0.8 0.938 110.2 47.8 -65.8 -47.3 9.8 -21.1 52.2 1072 224 D A H X5S+ 0 0 0 -4,-3.0 6,-2.3 3,-0.2 4,-0.9 0.881 112.5 52.1 -58.9 -39.8 8.8 -17.5 52.2 1073 225 D L H <5S+ 0 0 1 -4,-2.5 -2,-0.2 4,-0.2 -1,-0.2 0.945 127.8 16.3 -62.7 -55.1 8.0 -17.7 55.9 1074 226 D R H <5S+ 0 0 10 -4,-2.4 -3,-0.2 3,-0.2 -2,-0.2 0.857 128.0 50.9 -89.6 -40.6 11.3 -19.3 57.1 1075 227 D G H <5S+ 0 0 4 -4,-2.6 -3,-0.2 -5,-0.5 -2,-0.1 0.889 131.1 15.4 -66.0 -44.0 13.6 -18.6 54.2 1076 228 D W S < + 0 0 0 -2,-0.3 3,-1.6 1,-0.1 6,-0.2 -0.692 29.9 164.3-115.8 76.0 -0.3 -21.5 55.1 1084 236 D P T 3 S+ 0 0 0 0, 0.0 17,-0.1 0, 0.0 -1,-0.1 0.569 76.8 58.1 -69.8 -4.7 -4.0 -22.3 54.3 1085 237 D D T 3 S+ 0 0 41 -3,-0.1 2,-0.2 -20,-0.1 -19,-0.1 0.360 80.4 121.0-102.6 2.2 -2.8 -25.5 52.7 1086 238 D D <> - 0 0 17 -3,-1.6 4,-2.2 1,-0.1 5,-0.2 -0.454 66.4-131.0 -74.0 139.4 -1.1 -26.9 55.8 1087 239 D Y H > S+ 0 0 187 1,-0.2 4,-1.2 2,-0.2 3,-0.2 0.928 108.5 40.0 -48.9 -59.3 -2.2 -30.2 57.3 1088 240 D L H > S+ 0 0 49 1,-0.2 4,-1.9 2,-0.2 3,-0.3 0.892 111.2 59.0 -61.9 -41.2 -2.5 -28.8 60.9 1089 241 D I H > S+ 0 0 0 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.871 101.7 54.0 -57.1 -39.6 -4.0 -25.6 59.7 1090 242 D K H < S+ 0 0 87 -4,-2.2 6,-0.3 1,-0.2 -1,-0.2 0.875 108.5 49.8 -62.8 -37.4 -6.9 -27.5 58.1 1091 243 D Q H < S+ 0 0 103 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.838 107.5 54.2 -69.4 -32.7 -7.6 -29.2 61.4 1092 244 D R H < S+ 0 0 22 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.747 114.2 42.3 -72.0 -24.8 -7.5 -25.8 63.1 1093 245 D F S >< S- 0 0 0 -4,-1.2 3,-2.0 -5,-0.2 -1,-0.3 -0.595 94.3-150.5-121.7 68.4 -10.2 -24.5 60.7 1094 246 D P T 3 S- 0 0 86 0, 0.0 -3,-0.1 0, 0.0 3,-0.1 -0.043 72.9 -7.1 -42.3 127.4 -12.5 -27.6 60.6 1095 247 D G T 3 S+ 0 0 85 1,-0.2 2,-0.2 -5,-0.1 -4,-0.1 0.349 99.3 130.0 65.9 -6.3 -14.4 -28.0 57.2 1096 248 D M < - 0 0 46 -3,-2.0 -1,-0.2 -6,-0.3 -3,-0.1 -0.555 54.6-127.4 -81.8 146.7 -13.1 -24.7 55.9 1097 249 D T > - 0 0 69 -2,-0.2 4,-2.7 -3,-0.1 3,-0.5 -0.499 29.0-101.1 -88.1 160.0 -11.6 -24.6 52.4 1098 250 D P H > S+ 0 0 37 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.887 125.4 48.3 -46.3 -44.1 -8.1 -23.1 51.6 1099 251 D A H > S+ 0 0 45 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.863 110.2 50.3 -67.0 -37.8 -9.9 -19.9 50.3 1100 252 D Q H > S+ 0 0 77 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.900 112.9 47.1 -66.1 -42.3 -12.1 -19.6 53.3 1101 253 D I H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.953 111.5 49.5 -62.9 -51.7 -9.2 -19.9 55.7 1102 254 D R H X S+ 0 0 89 -4,-2.6 4,-0.7 -5,-0.3 -1,-0.2 0.858 110.6 52.0 -57.1 -35.9 -7.1 -17.4 53.7 1103 255 D R H >< S+ 0 0 152 -4,-1.9 3,-0.8 -5,-0.2 -1,-0.2 0.924 110.8 47.5 -67.2 -43.1 -10.1 -15.1 53.8 1104 256 D Y H >< S+ 0 0 27 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.936 105.2 58.5 -62.9 -46.5 -10.3 -15.5 57.6 1105 257 D A H >< S+ 0 0 1 -4,-3.0 3,-2.3 1,-0.3 -1,-0.2 0.655 83.7 84.2 -59.3 -17.4 -6.6 -14.9 58.1 1106 258 D E G X< S+ 0 0 112 -3,-0.8 3,-1.4 -4,-0.7 -1,-0.3 0.751 75.4 71.2 -58.4 -24.8 -6.9 -11.5 56.5 1107 259 D R G < S+ 0 0 139 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.656 95.9 53.4 -66.9 -14.5 -8.0 -10.1 59.8 1108 260 D W G X S+ 0 0 23 -3,-2.3 3,-2.6 -4,-0.1 -1,-0.3 0.414 87.5 159.6-101.5 -0.1 -4.4 -10.5 61.0 1109 261 D K T < + 0 0 141 -3,-1.4 -29,-0.1 1,-0.3 -28,-0.0 -0.327 57.3 27.6 -58.9 145.3 -2.7 -8.6 58.2 1110 262 D P T 3 S+ 0 0 64 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.880 128.6 43.2 -94.9 23.4 0.0 -7.4 58.2 1111 263 D W X> + 0 0 67 -3,-2.6 4,-2.0 1,-0.1 3,-0.9 -0.064 64.8 134.7-118.4 35.6 1.3 -10.0 60.7 1112 264 D R H 3> + 0 0 45 1,-0.3 4,-2.7 2,-0.2 -32,-0.3 0.768 68.3 61.8 -54.1 -31.9 -0.2 -13.2 59.4 1113 265 D S H 3> S+ 0 0 0 -34,-2.1 4,-2.0 2,-0.2 -1,-0.3 0.920 108.1 43.5 -62.6 -42.1 3.1 -15.1 59.8 1114 266 D Y H <> S+ 0 0 3 -3,-0.9 4,-2.2 -35,-0.7 -2,-0.2 0.910 111.5 53.4 -68.6 -42.1 2.9 -14.5 63.5 1115 267 D A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 5,-0.2 0.927 108.0 53.1 -55.8 -45.0 -0.8 -15.3 63.6 1116 268 D L H X S+ 0 0 0 -4,-2.7 4,-2.8 -35,-0.3 -1,-0.2 0.937 106.5 50.5 -55.8 -51.7 0.1 -18.6 61.9 1117 269 D L H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.883 111.0 49.9 -57.0 -39.1 2.7 -19.5 64.5 1118 270 D H H < S+ 0 0 6 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.890 112.5 45.1 -68.8 -38.8 0.2 -18.8 67.3 1119 271 D I H >< S+ 0 0 0 -4,-2.3 3,-1.1 -5,-0.2 6,-0.3 0.876 112.4 53.3 -72.2 -35.5 -2.5 -21.0 65.7 1120 272 D W H 3< S+ 0 0 20 -4,-2.8 2,-0.4 1,-0.3 -2,-0.2 0.979 113.3 41.1 -61.0 -56.8 -0.0 -23.7 65.0 1121 273 D Y T 3< S+ 0 0 77 -4,-2.3 -1,-0.3 -5,-0.2 2,-0.2 -0.082 100.8 79.0 -88.7 38.0 1.3 -24.0 68.5 1122 274 D T S X S- 0 0 50 -3,-1.1 3,-1.4 -2,-0.4 -1,-0.2 -0.742 71.0-159.1-143.0 84.2 -2.1 -23.6 70.1 1123 275 D E T 3 S+ 0 0 173 1,-0.2 3,-0.1 -2,-0.2 -3,-0.1 -0.441 77.1 27.8 -68.6 137.4 -3.9 -27.0 69.9 1124 276 D G T 3 S+ 0 0 60 1,-0.3 -1,-0.2 -2,-0.1 2,-0.0 0.431 86.4 143.3 90.1 -2.1 -7.6 -26.9 70.2 1125 277 D W < - 0 0 47 -3,-1.4 -1,-0.3 -6,-0.3 -3,-0.0 -0.406 26.7-178.7 -66.8 150.3 -7.7 -23.4 68.8 1126 278 D Q - 0 0 140 -3,-0.1 -33,-0.1 -33,-0.1 -34,-0.1 -0.993 27.9 -95.9-152.9 152.7 -10.7 -22.8 66.6 1127 279 D P - 0 0 32 0, 0.0 -34,-0.0 0, 0.0 -23,-0.0 -0.181 42.7-107.6 -64.1 156.7 -12.1 -20.0 64.5 1128 280 D D 0 0 121 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.086 360.0 360.0 -75.9-177.1 -14.8 -17.6 65.8 1129 281 D E 0 0 248 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.689 360.0 360.0 -89.8 360.0 -18.4 -17.6 64.7