==== 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 3CWU . 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 . 1128 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48222.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 766 67.9 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 . 107 9.5 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 . 10 0.9 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 . 47 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 163 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 398 35.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.6 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 5 2 8 7 8 5 2 2 0 5 2 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 . 2 2 3 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 . 2 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 0 171 0, 0.0 61,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-102.2 30.0 1.2 69.5 2 2 A Y E -A 61 0A 42 59,-1.7 59,-3.6 58,-0.1 2,-0.4 -0.323 360.0-157.0 -62.5 150.7 29.8 -2.2 67.6 3 3 A T E -A 60 0A 61 57,-0.3 2,-0.3 55,-0.0 57,-0.2 -0.997 15.4-170.2-140.1 143.9 33.3 -3.3 66.4 4 4 A L E -A 59 0A 4 55,-2.6 55,-2.9 -2,-0.4 2,-0.3 -0.956 19.8-128.9-127.3 145.1 34.6 -5.6 63.7 5 5 A N E -A 58 0A 80 -2,-0.3 2,-0.3 53,-0.2 53,-0.2 -0.657 20.9-176.7 -96.4 152.3 38.1 -6.9 63.2 6 6 A W - 0 0 16 51,-1.8 79,-0.1 -2,-0.3 78,-0.1 -0.902 28.3-110.5-135.9 164.9 40.2 -6.8 60.0 7 7 A Q - 0 0 78 77,-0.6 50,-0.0 79,-0.5 51,-0.0 -0.878 50.3 -77.7-106.3 127.8 43.6 -8.2 59.2 8 8 A P S S+ 0 0 60 0, 0.0 81,-0.2 0, 0.0 2,-0.1 -0.277 98.8 51.3 -64.7 147.9 46.6 -5.9 58.6 9 9 A P + 0 0 44 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.528 63.1 167.9 -85.4 157.2 47.6 -4.2 56.4 10 10 A Y - 0 0 19 -2,-0.1 2,-1.7 -4,-0.1 3,-0.2 -0.915 27.0-149.7-136.1 108.2 44.6 -2.1 55.5 11 11 A D > + 0 0 44 93,-1.9 4,-2.1 -2,-0.4 95,-0.2 -0.580 26.5 167.3 -77.0 87.3 45.0 0.9 53.2 12 12 A W H > S+ 0 0 12 -2,-1.7 4,-3.5 2,-0.2 5,-0.3 0.816 73.4 56.1 -73.1 -30.6 42.2 3.0 54.6 13 13 A S H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.942 110.3 45.1 -66.0 -44.7 43.3 6.1 52.8 14 14 A W H > S+ 0 0 14 2,-0.2 4,-3.0 3,-0.2 -2,-0.2 0.929 118.6 43.2 -61.8 -46.8 43.1 4.3 49.5 15 15 A M H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.953 116.4 45.0 -64.0 -54.0 39.7 2.8 50.4 16 16 A L H X S+ 0 0 10 -4,-3.5 4,-1.4 1,-0.2 -1,-0.2 0.842 114.9 51.4 -60.0 -33.2 38.2 6.0 51.9 17 17 A G H X S+ 0 0 38 -4,-2.3 4,-1.6 -5,-0.3 3,-0.2 0.964 109.9 47.6 -67.4 -52.2 39.7 7.8 48.9 18 18 A F H >< S+ 0 0 5 -4,-3.0 3,-0.8 1,-0.2 4,-0.5 0.952 113.4 47.7 -51.9 -56.4 38.1 5.4 46.4 19 19 A L H >< S+ 0 0 8 -4,-2.9 3,-0.7 1,-0.2 4,-0.3 0.815 109.9 55.4 -55.7 -31.8 34.7 5.6 48.1 20 20 A A H 3< S+ 0 0 47 -4,-1.4 3,-0.3 -5,-0.3 -1,-0.2 0.778 96.7 60.9 -74.8 -29.2 35.0 9.3 48.2 21 21 A A T << S+ 0 0 54 -4,-1.6 -1,-0.2 -3,-0.8 -2,-0.2 0.598 118.5 32.4 -73.3 -7.6 35.5 9.7 44.4 22 22 A R S < S+ 0 0 37 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.329 85.5 135.7-128.4 0.7 32.1 8.1 44.1 23 23 A A - 0 0 26 -4,-0.3 2,-0.5 -3,-0.3 113,-0.1 -0.136 52.4-127.6 -50.0 148.0 30.4 9.4 47.2 24 24 A V >> - 0 0 2 111,-0.1 3,-2.7 112,-0.1 4,-2.5 -0.919 24.9-102.3-111.5 128.3 26.8 10.6 46.5 25 25 A S T 34 S- 0 0 56 -2,-0.5 115,-0.1 1,-0.3 4,-0.1 -0.193 103.3 -3.0 -47.2 114.2 25.6 14.0 47.5 26 26 A S T 34 S+ 0 0 38 2,-0.5 127,-2.1 1,-0.1 -1,-0.3 0.439 126.5 69.6 79.2 3.7 23.4 13.7 50.7 27 27 A V T <4 S+ 0 0 0 -3,-2.7 11,-1.9 1,-0.3 2,-0.3 0.685 102.9 30.9-114.1 -38.5 23.6 9.9 50.8 28 28 A E E < -B 37 0A 13 -4,-2.5 -2,-0.5 9,-0.2 2,-0.4 -0.860 57.0-165.6-122.6 157.0 27.2 9.4 51.8 29 29 A T E -B 36 0A 49 7,-2.6 7,-2.0 -2,-0.3 2,-0.5 -0.922 11.9-170.1-142.4 110.3 29.7 11.4 53.8 30 30 A V E +B 35 0A 41 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.914 9.5 169.1-112.1 129.9 33.4 10.5 53.5 31 31 A A - 0 0 28 3,-2.9 3,-0.4 -2,-0.5 -11,-0.1 -0.701 50.2 -99.6-123.1 174.8 36.2 11.9 55.8 32 32 A D S S+ 0 0 143 -2,-0.2 -16,-0.1 1,-0.2 3,-0.1 0.758 122.9 31.2 -69.8 -21.7 39.8 11.0 56.3 33 33 A S S S+ 0 0 61 1,-0.2 2,-0.3 -17,-0.1 -1,-0.2 0.322 124.2 18.9-120.3 8.2 38.9 9.1 59.4 34 34 A Y - 0 0 83 -3,-0.4 -3,-2.9 17,-0.2 2,-0.4 -0.964 53.5-138.5-172.6 158.8 35.4 7.7 58.8 35 35 A Y E -BC 30 50A 4 15,-1.6 15,-2.8 -2,-0.3 2,-0.3 -0.931 25.7-179.6-121.2 140.1 32.7 6.9 56.3 36 36 A A E +BC 29 49A 4 -7,-2.0 -7,-2.6 -2,-0.4 2,-0.3 -0.993 7.5 153.7-147.5 138.4 29.0 7.7 57.0 37 37 A R E -BC 28 48A 7 11,-1.9 11,-2.5 -2,-0.3 -9,-0.2 -0.984 42.9 -93.9-157.9 166.8 25.8 7.1 55.1 38 38 A S E - C 0 47A 0 -11,-1.9 2,-0.3 -2,-0.3 9,-0.2 -0.377 44.4-170.7 -76.4 162.1 22.0 6.7 55.1 39 39 A L E - C 0 46A 8 7,-1.4 7,-1.3 -2,-0.1 2,-0.4 -0.957 15.6-163.2-162.1 139.4 20.9 3.1 55.1 40 40 A A E + C 0 45A 38 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.952 9.6 176.0-126.0 145.4 17.7 1.1 54.7 41 41 A V E > S- C 0 44A 20 3,-2.1 3,-1.3 -2,-0.4 2,-0.4 -0.676 74.4 -52.9-147.3 80.8 16.9 -2.5 55.6 42 42 A G T 3 S- 0 0 62 1,-0.3 -1,-0.2 -2,-0.2 1007,-0.0 -0.665 119.4 -24.1 79.9-134.5 13.3 -3.1 55.0 43 43 A E T 3 S+ 0 0 166 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.587 119.1 101.2 -87.0 -6.6 11.3 -0.4 56.8 44 44 A Y E < +C 41 0A 67 -3,-1.3 -3,-2.1 23,-0.1 2,-0.3 -0.535 49.8 156.2 -79.7 141.6 14.1 0.1 59.3 45 45 A R E +C 40 0A 47 21,-0.8 2,-0.3 -2,-0.2 -5,-0.2 -0.998 12.7 114.1-161.4 168.6 16.5 3.1 58.9 46 46 A G E -C 39 0A 1 -7,-1.3 -7,-1.4 -2,-0.3 2,-0.4 -0.943 61.3 -49.4 164.1-149.6 19.0 5.6 60.2 47 47 A V E -C 38 0A 16 -2,-0.3 17,-1.4 -9,-0.2 2,-0.5 -0.920 35.1-151.2-123.3 143.9 22.6 6.4 59.7 48 48 A V E -CD 37 63A 1 -11,-2.5 -11,-1.9 -2,-0.4 2,-0.4 -0.957 10.7-170.4-115.2 129.5 25.7 4.2 59.8 49 49 A T E -CD 36 62A 31 13,-2.1 13,-2.8 -2,-0.5 2,-0.5 -0.989 2.5-166.4-121.7 128.1 29.1 5.6 60.9 50 50 A A E -CD 35 61A 2 -15,-2.8 -15,-1.6 -2,-0.4 11,-0.2 -0.970 5.4-177.3-119.2 126.6 32.3 3.6 60.5 51 51 A I E - D 0 60A 78 9,-2.6 9,-2.7 -2,-0.5 -17,-0.2 -0.963 18.0-139.9-127.4 116.2 35.5 4.6 62.2 52 52 A P E - D 0 59A 25 0, 0.0 2,-0.5 0, 0.0 7,-0.2 -0.381 2.1-153.4 -73.3 151.1 38.7 2.6 61.7 53 53 A D E >> - D 0 58A 47 5,-2.8 5,-1.6 1,-0.1 4,-0.7 -0.812 12.2-178.6-125.6 83.8 41.1 2.0 64.5 54 54 A I T >45S+ 0 0 116 -2,-0.5 3,-0.6 1,-0.2 -1,-0.1 0.846 82.2 58.4 -49.2 -38.5 44.5 1.6 62.8 55 55 A A T 345S+ 0 0 73 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.939 118.8 24.7 -60.2 -53.9 45.9 0.9 66.2 56 56 A R T 345S- 0 0 171 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.158 102.8-122.4 -99.4 19.4 43.8 -2.1 67.1 57 57 A H T <<5S+ 0 0 81 -4,-0.7 -51,-1.8 -3,-0.6 2,-0.3 0.895 71.1 134.5 35.2 52.7 43.1 -3.0 63.5 58 58 A T E < -AD 5 53A 14 -5,-1.6 -5,-2.8 -53,-0.2 2,-0.5 -0.909 52.3-143.2-128.9 153.2 39.4 -2.7 64.4 59 59 A L E -AD 4 52A 0 -55,-2.9 -55,-2.6 -2,-0.3 2,-0.4 -0.975 14.3-153.7-122.6 119.0 36.4 -1.0 62.8 60 60 A H E -AD 3 51A 55 -9,-2.7 -9,-2.6 -2,-0.5 2,-0.5 -0.758 9.4-163.2 -94.6 135.1 33.8 0.7 65.0 61 61 A I E -AD 2 50A 0 -59,-3.6 -59,-1.7 -2,-0.4 2,-0.5 -0.974 5.1-167.4-125.2 127.8 30.3 1.0 63.8 62 62 A N E - D 0 49A 76 -13,-2.8 -13,-2.1 -2,-0.5 2,-0.4 -0.935 5.2-166.5-113.8 130.4 27.6 3.3 65.1 63 63 A L E - D 0 48A 7 -2,-0.5 -15,-0.2 -15,-0.2 2,-0.1 -0.917 21.6-123.3-115.8 142.4 23.9 2.9 64.2 64 64 A S >> - 0 0 15 -17,-1.4 3,-2.5 -2,-0.4 4,-0.8 -0.486 40.3-100.0 -76.1 155.2 21.2 5.5 64.8 65 65 A A G >4 S+ 0 0 82 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.805 119.8 68.1 -45.1 -37.8 18.3 4.1 66.9 66 66 A G G 34 S+ 0 0 35 1,-0.2 -21,-0.8 2,-0.1 -1,-0.3 0.766 105.9 40.2 -56.9 -26.1 16.2 3.6 63.7 67 67 A L G X4 S+ 0 0 0 -3,-2.5 3,-2.4 -23,-0.2 -1,-0.2 0.578 86.0 96.3 -98.6 -14.1 18.6 0.8 62.6 68 68 A E G X< S+ 0 0 68 -4,-0.8 3,-2.6 -3,-0.7 4,-0.3 0.851 74.1 64.2 -45.3 -46.9 19.2 -0.9 65.9 69 69 A P G 3 S+ 0 0 27 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.709 116.1 32.6 -54.8 -18.0 16.5 -3.6 65.3 70 70 A V G X> S+ 0 0 12 -3,-2.4 4,-2.1 1,-0.1 3,-0.9 0.098 77.2 136.0-124.8 21.1 18.7 -4.8 62.4 71 71 A A H <> S+ 0 0 7 -3,-2.6 4,-2.6 1,-0.2 5,-0.2 0.843 70.5 55.8 -33.1 -56.8 22.1 -4.0 63.8 72 72 A A H 3> S+ 0 0 4 -4,-0.3 4,-2.5 1,-0.3 853,-0.3 0.869 107.0 46.2 -47.7 -52.5 23.5 -7.3 62.6 73 73 A E H <> S+ 0 0 34 -3,-0.9 4,-2.6 2,-0.2 -1,-0.3 0.897 110.7 55.7 -61.7 -39.3 22.6 -7.0 59.0 74 74 A C H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.966 108.0 47.6 -56.7 -50.9 23.9 -3.5 59.1 75 75 A L H X S+ 0 0 4 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.921 109.8 53.3 -55.5 -45.7 27.2 -4.9 60.3 76 76 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 845,-0.5 -1,-0.2 0.899 107.6 51.4 -57.8 -41.6 27.2 -7.5 57.5 77 77 A K H X S+ 0 0 27 -4,-2.6 4,-2.4 1,-0.2 3,-0.3 0.943 110.5 48.4 -61.0 -47.9 26.7 -4.8 54.9 78 78 A M H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 5,-0.3 0.926 109.3 52.2 -58.9 -46.2 29.6 -2.8 56.2 79 79 A S H X>S+ 0 0 13 -4,-2.6 4,-1.2 1,-0.2 5,-1.2 0.809 111.5 47.6 -61.5 -30.8 31.9 -5.8 56.3 80 80 A R H <5S+ 0 0 59 -4,-1.6 -1,-0.2 -3,-0.3 29,-0.2 0.857 111.9 49.8 -76.4 -38.5 31.0 -6.6 52.7 81 81 A L H <5S+ 0 0 4 -4,-2.4 28,-3.1 28,-0.2 -2,-0.2 0.982 119.5 36.5 -61.9 -55.8 31.6 -3.0 51.7 82 82 A F H <5S- 0 0 0 -4,-3.0 -2,-0.2 26,-0.2 -1,-0.2 0.591 99.2-131.0 -76.4 -14.9 35.0 -2.8 53.4 83 83 A D T ><5 + 0 0 2 -4,-1.2 3,-2.0 -5,-0.3 -3,-0.2 0.861 42.8 163.4 68.4 35.5 36.2 -6.4 52.6 84 84 A L T 3 < + 0 0 7 -5,-1.2 -77,-0.6 1,-0.3 -4,-0.1 0.862 67.9 68.2 -52.7 -38.7 37.2 -7.1 56.2 85 85 A Q T 3 S+ 0 0 40 -6,-0.4 -1,-0.3 -79,-0.1 834,-0.1 0.745 75.6 116.2 -53.3 -29.1 37.2 -10.8 55.3 86 86 A C < - 0 0 2 -3,-2.0 -79,-0.5 1,-0.1 3,-0.1 -0.165 57.2-153.2 -52.0 130.8 40.2 -10.2 53.1 87 87 A N >> - 0 0 46 1,-0.2 3,-2.4 -81,-0.1 4,-1.6 -0.837 13.4-158.0-104.3 88.7 43.4 -11.9 54.1 88 88 A P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.737 83.7 47.6 -40.0 -41.1 45.9 -9.5 52.6 89 89 A Q H 34 S+ 0 0 105 -81,-0.2 4,-0.4 2,-0.2 -3,-0.0 0.470 104.9 57.0 -90.0 3.2 48.9 -11.8 52.4 90 90 A I H <> S+ 0 0 92 -3,-2.4 4,-0.8 2,-0.1 -1,-0.2 0.839 116.3 39.8 -87.1 -44.5 47.0 -14.8 50.8 91 91 A V H >X S+ 0 0 10 -4,-1.6 3,-1.5 1,-0.2 4,-0.7 0.972 117.3 45.7 -64.3 -59.6 46.1 -12.4 48.0 92 92 A N H >X S+ 0 0 21 -4,-2.6 3,-1.1 1,-0.3 4,-0.5 0.854 104.1 65.2 -55.3 -36.8 49.4 -10.5 47.7 93 93 A G H 34 S+ 0 0 65 -4,-0.4 3,-0.3 1,-0.3 -1,-0.3 0.817 107.9 40.5 -57.1 -30.3 51.2 -13.8 47.8 94 94 A A H << S+ 0 0 55 -3,-1.5 -1,-0.3 -4,-0.8 -2,-0.2 0.513 111.6 56.9 -96.3 -6.2 49.6 -14.8 44.5 95 95 A L H XX S- 0 0 6 -3,-1.1 3,-1.2 -4,-0.7 4,-0.7 0.270 80.1-170.9-106.9 10.0 49.9 -11.3 43.0 96 96 A G H >X - 0 0 53 -4,-0.5 4,-0.8 -3,-0.3 3,-0.7 0.001 69.3 -13.5 37.6-127.1 53.7 -10.9 43.3 97 97 A R H 3> S+ 0 0 209 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.739 117.0 87.0 -76.3 -23.6 54.8 -7.4 42.5 98 98 A L H <4 S+ 0 0 18 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.801 110.4 19.9 -47.6 -30.8 51.5 -6.4 40.9 99 99 A G H X< S+ 0 0 0 -3,-0.7 3,-3.3 -4,-0.7 -1,-0.2 0.604 93.0 102.5-113.6 -16.7 50.3 -5.4 44.4 100 100 A A H 3< S+ 0 0 44 -4,-0.8 -2,-0.1 1,-0.3 -3,-0.1 0.718 76.1 66.0 -37.7 -31.3 53.6 -5.0 46.3 101 101 A A T 3< S+ 0 0 85 -4,-0.7 -1,-0.3 1,-0.3 -2,-0.1 0.784 121.6 11.4 -66.8 -30.6 53.1 -1.3 45.9 102 102 A R X + 0 0 70 -3,-3.3 3,-1.3 1,-0.1 -1,-0.3 -0.602 64.2 172.8-152.7 84.2 50.0 -1.2 48.1 103 103 A P T 3 S+ 0 0 48 0, 0.0 -11,-0.2 0, 0.0 -3,-0.1 0.553 76.2 69.8 -68.9 -10.8 49.4 -4.5 50.0 104 104 A G T 3 + 0 0 4 -5,-0.1 -93,-1.9 -94,-0.1 2,-0.1 0.335 69.5 131.5 -91.1 7.5 46.5 -2.9 52.0 105 105 A L < - 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0 0 35 -2,-0.6 4,-1.3 -3,-0.1 -4,-0.1 -0.180 54.8 -75.7-106.0-157.1 -9.1 -20.2 24.3 783 217 C R H > S+ 0 0 108 2,-0.2 4,-1.5 3,-0.1 5,-0.2 0.889 126.8 50.0 -73.7 -41.6 -10.3 -23.7 23.5 784 218 C W H > S+ 0 0 57 2,-0.2 4,-3.1 1,-0.2 3,-0.5 0.967 113.2 43.5 -61.3 -56.3 -13.5 -22.7 21.7 785 219 C T H > S+ 0 0 7 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.877 112.6 54.0 -58.5 -39.5 -11.8 -20.2 19.3 786 220 C A H X S+ 0 0 0 -4,-1.3 4,-1.4 2,-0.2 -1,-0.3 0.809 113.5 42.8 -67.0 -29.4 -9.0 -22.6 18.7 787 221 C N H X S+ 0 0 10 -4,-1.5 4,-2.9 -3,-0.5 -2,-0.2 0.929 113.9 48.4 -81.2 -47.5 -11.5 -25.3 17.7 788 222 C Y H X S+ 0 0 20 -4,-3.1 4,-2.2 1,-0.2 5,-0.4 0.801 111.9 53.0 -61.8 -28.9 -13.8 -23.1 15.6 789 223 C F H X>S+ 0 0 4 -4,-1.9 4,-3.6 -5,-0.3 5,-0.8 0.956 110.1 46.0 -69.6 -50.8 -10.7 -21.8 13.9 790 224 C A H X5S+ 0 0 0 -4,-1.4 6,-2.6 3,-0.2 4,-1.1 0.903 114.3 49.4 -57.4 -44.3 -9.5 -25.3 13.0 791 225 C L H <5S+ 0 0 4 -4,-2.9 -1,-0.2 4,-0.2 -2,-0.2 0.964 127.5 21.6 -61.5 -54.3 -13.0 -26.3 11.8 792 226 C R H <5S+ 0 0 11 -4,-2.2 -116,-0.3 3,-0.2 -2,-0.2 0.850 128.4 44.6 -84.1 -39.9 -13.5 -23.2 9.6 793 227 C G H <5S+ 0 0 3 -4,-3.6 -3,-0.2 -5,-0.4 -2,-0.1 0.801 131.5 19.5 -78.7 -32.9 -9.9 -22.1 8.9 794 228 C W S < + 0 0 0 -2,-0.3 3,-2.3 1,-0.1 6,-0.1 -0.534 31.7 162.0-112.0 67.5 -16.8 -28.2 20.2 802 236 C P T 3 S+ 0 0 1 0, 0.0 17,-0.2 0, 0.0 -1,-0.1 0.680 80.7 48.9 -57.7 -18.7 -17.8 -29.9 23.5 803 237 C D T 3 S+ 0 0 36 -3,-0.1 -19,-0.1 12,-0.1 2,-0.1 0.165 86.1 118.3-108.2 15.9 -17.5 -26.5 25.2 804 238 C D <> - 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0 0 44 -3,-1.7 -1,-0.2 -6,-0.3 -3,-0.1 -0.785 57.2-136.7 -98.0 134.5 -23.1 -33.1 30.4 815 249 C T >> - 0 0 80 -2,-0.4 3,-2.9 1,-0.1 4,-1.2 -0.665 36.5-100.6 -85.0 141.6 -19.7 -31.6 31.2 816 250 C P H 3> S+ 0 0 32 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.759 125.2 53.9 -26.1 -50.2 -17.5 -30.8 28.2 817 251 C A H 3> S+ 0 0 66 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.856 109.2 47.9 -59.7 -37.8 -15.5 -34.0 28.9 818 252 C Q H X> S+ 0 0 94 -3,-2.9 4,-2.5 2,-0.2 3,-1.1 0.993 113.5 44.9 -65.0 -62.6 -18.7 -36.1 28.9 819 253 C I H 3X S+ 0 0 0 -4,-1.2 4,-2.3 1,-0.3 3,-0.3 0.927 115.6 50.5 -40.7 -58.4 -20.0 -34.6 25.6 820 254 C R H 3X S+ 0 0 113 -4,-2.9 4,-0.7 -5,-0.3 -1,-0.3 0.728 107.8 50.3 -53.9 -33.7 -16.5 -35.0 24.2 821 255 C R H << S+ 0 0 134 -4,-1.5 3,-0.3 -3,-1.1 4,-0.3 0.852 110.6 53.2 -75.5 -33.7 -16.2 -38.6 25.3 822 256 C Y H >< S+ 0 0 20 -4,-2.5 3,-1.8 -3,-0.3 -2,-0.2 0.944 103.8 54.1 -62.9 -51.0 -19.5 -39.2 23.6 823 257 C A H >< S+ 0 0 1 -4,-2.3 3,-3.7 1,-0.3 4,-0.3 0.703 83.3 85.0 -58.8 -25.1 -18.5 -37.6 20.3 824 258 C E G >< S+ 0 0 103 -4,-0.7 3,-1.6 1,-0.3 -1,-0.3 0.794 76.5 73.7 -48.6 -27.1 -15.5 -40.0 20.0 825 259 C R G < S+ 0 0 117 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.556 93.3 54.8 -64.5 -7.4 -18.1 -42.3 18.5 826 260 C W G X S+ 0 0 15 -3,-3.7 3,-2.3 -28,-0.1 -1,-0.3 0.504 84.7 169.5-107.2 -5.1 -17.9 -40.1 15.5 827 261 C K T < + 0 0 143 -3,-1.6 -29,-0.1 1,-0.3 -28,-0.0 -0.168 60.7 15.2 -47.8 141.7 -14.2 -40.1 14.6 828 262 C P T 3 S+ 0 0 59 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.838 127.4 48.8-106.2 28.0 -12.9 -39.1 12.2 829 263 C W <> + 0 0 64 -3,-2.3 4,-2.6 1,-0.2 3,-0.4 -0.093 65.5 130.7-113.7 32.4 -15.8 -37.0 10.9 830 264 C R H > + 0 0 39 1,-0.2 4,-3.2 2,-0.2 -32,-0.3 0.823 67.8 59.7 -55.4 -35.0 -16.5 -35.2 14.1 831 265 C S H > S+ 0 0 0 -34,-2.7 4,-1.8 -3,-0.2 -1,-0.2 0.947 109.3 43.1 -60.0 -47.7 -16.6 -31.8 12.4 832 266 C Y H > S+ 0 0 2 -35,-0.8 4,-2.1 -3,-0.4 -2,-0.2 0.942 111.9 55.0 -62.2 -47.1 -19.4 -33.0 10.2 833 267 C A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 5,-0.4 0.970 105.3 52.4 -47.9 -62.9 -21.1 -34.6 13.2 834 268 C L H X S+ 0 0 0 -4,-3.2 4,-2.0 -35,-0.3 -1,-0.2 0.840 107.1 54.6 -40.9 -46.2 -21.0 -31.3 15.1 835 269 C L H X S+ 0 0 2 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.956 110.0 43.4 -55.5 -56.7 -22.7 -29.6 12.1 836 270 C H H >< S+ 0 0 2 -4,-2.1 3,-0.5 -3,-0.4 4,-0.2 0.977 113.0 50.3 -55.3 -60.8 -25.6 -31.9 12.0 837 271 C I H >< S+ 0 0 0 -4,-2.0 3,-0.8 1,-0.3 -1,-0.2 0.828 112.2 51.8 -46.6 -34.5 -26.2 -32.0 15.8 838 272 C W H 3< S+ 0 0 31 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.2 0.913 115.3 38.7 -67.6 -46.6 -26.1 -28.2 15.6 839 273 C Y T << S+ 0 0 68 -4,-2.4 2,-0.4 -3,-0.5 -1,-0.2 -0.007 97.9 84.0 -97.3 27.5 -28.6 -28.0 12.8 840 274 C T < - 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0 0 32 -2,-0.5 4,-2.6 -3,-0.1 5,-0.2 -0.515 54.2 -81.9-115.1-174.0 3.8 -26.3 45.2 1066 217 D R H > S+ 0 0 83 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.881 127.5 52.9 -60.4 -38.1 2.0 -23.5 47.0 1067 218 D W H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.971 112.2 44.5 -61.5 -50.9 2.6 -25.1 50.5 1068 219 D T H > S+ 0 0 7 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.880 112.8 52.9 -60.4 -38.5 6.3 -25.3 49.9 1069 220 D A H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.950 112.2 44.0 -61.5 -51.3 6.4 -21.8 48.4 1070 221 D N H X S+ 0 0 11 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.942 114.0 48.0 -59.5 -52.3 4.7 -20.3 51.5 1071 222 D Y H X>S+ 0 0 23 -4,-2.6 4,-2.2 1,-0.2 5,-0.5 0.806 113.5 51.3 -60.4 -29.1 6.7 -22.2 54.0 1072 223 D F H X>S+ 0 0 7 -4,-1.7 4,-1.9 -5,-0.3 5,-1.1 0.955 108.3 49.0 -72.1 -50.5 9.8 -21.2 52.1 1073 224 D A H <5S+ 0 0 0 -4,-2.9 6,-2.5 3,-0.2 4,-0.4 0.863 114.9 48.5 -54.5 -37.1 8.8 -17.5 52.1 1074 225 D L H <5S+ 0 0 1 -4,-2.3 4,-0.5 4,-0.2 -2,-0.2 0.986 126.8 19.1 -69.7 -62.7 8.2 -17.8 55.9 1075 226 D R H <5S+ 0 0 10 -4,-2.2 -116,-0.3 3,-0.2 -3,-0.2 0.914 129.9 45.7 -77.4 -45.5 11.4 -19.5 57.1 1076 227 D G T < - 0 0 4 -6,-2.5 3,-0.6 1,-0.1 -1,-0.2 -0.462 17.2-151.8 -64.0 123.2 8.4 -12.8 55.4 1080 231 D K T 3 S+ 0 0 48 -2,-0.3 34,-1.9 1,-0.2 35,-0.7 0.470 81.7 53.2 -80.3 -4.9 6.2 -11.7 58.2 1081 232 D D T 3 S+ 0 0 42 32,-0.3 2,-0.3 31,-0.2 -1,-0.2 -0.077 78.7 116.2-125.5 39.7 2.7 -11.7 56.5 1082 233 D V < - 0 0 13 -3,-0.6 35,-0.3 30,-0.1 2,-0.3 -0.719 38.7-170.7-104.8 153.0 2.5 -15.2 55.1 1083 234 D F - 0 0 14 -2,-0.3 31,-0.1 34,-0.1 3,-0.1 -0.982 20.5-137.3-142.4 150.9 -0.1 -17.9 56.0 1084 235 D L > + 0 0 0 -2,-0.3 3,-1.4 1,-0.1 6,-0.2 -0.730 29.9 162.3-112.8 81.3 -0.3 -21.6 55.1 1085 236 D P T 3 S+ 0 0 1 0, 0.0 17,-0.1 0, 0.0 -1,-0.1 0.519 78.6 59.9 -76.0 -1.5 -4.0 -22.4 54.3 1086 237 D D T 3 S+ 0 0 41 -3,-0.1 2,-0.2 -20,-0.1 -19,-0.1 0.259 82.3 118.0-106.4 8.3 -2.7 -25.5 52.6 1087 238 D D <> - 0 0 16 -3,-1.4 4,-2.2 1,-0.1 5,-0.2 -0.534 68.8-127.0 -84.4 146.0 -1.1 -26.9 55.8 1088 239 D Y H > S+ 0 0 192 -2,-0.2 4,-1.1 1,-0.2 3,-0.2 0.929 109.7 36.6 -48.8 -61.5 -2.0 -30.2 57.5 1089 240 D L H > S+ 0 0 40 1,-0.2 4,-2.4 2,-0.2 3,-0.4 0.891 111.6 60.4 -65.2 -40.5 -2.5 -28.8 61.0 1090 241 D I H > S+ 0 0 0 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.879 101.4 54.1 -56.7 -37.6 -4.0 -25.6 59.6 1091 242 D K H < S+ 0 0 84 -4,-2.2 6,-0.4 1,-0.2 -1,-0.3 0.892 110.8 47.6 -61.0 -38.1 -6.8 -27.6 58.0 1092 243 D Q H < S+ 0 0 104 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.841 109.5 51.0 -70.6 -37.0 -7.4 -29.1 61.5 1093 244 D R H < S+ 0 0 19 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.744 116.8 43.1 -72.7 -24.6 -7.4 -25.7 63.2 1094 245 D F S >< S- 0 0 0 -4,-1.6 3,-1.7 -5,-0.3 -1,-0.3 -0.671 92.8-154.1-122.0 72.4 -10.0 -24.5 60.6 1095 246 D P T 3 S- 0 0 85 0, 0.0 -3,-0.1 0, 0.0 3,-0.1 -0.119 71.2 -3.9 -50.5 136.8 -12.4 -27.5 60.4 1096 247 D G T 3 S+ 0 0 87 1,-0.2 2,-0.3 -5,-0.1 -4,-0.1 0.539 102.8 127.9 56.2 7.9 -14.3 -28.0 57.2 1097 248 D M < - 0 0 47 -3,-1.7 -1,-0.2 -6,-0.4 -3,-0.1 -0.745 53.4-132.6 -96.9 144.5 -12.9 -24.8 55.9 1098 249 D T > - 0 0 76 -2,-0.3 4,-2.8 -3,-0.1 3,-0.5 -0.630 29.4-100.1 -96.2 153.9 -11.1 -24.6 52.5 1099 250 D P H > S+ 0 0 33 0, 0.0 4,-3.0 0, 0.0 5,-0.1 0.814 126.8 47.8 -34.4 -46.0 -7.8 -23.0 51.6 1100 251 D A H > S+ 0 0 64 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.950 112.0 47.5 -65.9 -49.6 -9.7 -20.0 50.3 1101 252 D Q H > S+ 0 0 86 -3,-0.5 4,-1.3 2,-0.2 3,-0.2 0.941 117.0 43.7 -56.9 -49.6 -11.9 -19.7 53.4 1102 253 D I H >X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 3,-2.0 0.989 109.3 57.7 -56.7 -62.0 -8.9 -20.0 55.7 1103 254 D R H 3< S+ 0 0 98 -4,-3.0 4,-0.3 1,-0.3 -1,-0.2 0.745 111.8 40.1 -37.6 -43.5 -6.8 -17.6 53.6 1104 255 D R H 3< S+ 0 0 166 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.640 110.6 56.4 -86.5 -19.8 -9.4 -14.8 54.0 1105 256 D Y H X< S+ 0 0 19 -3,-2.0 3,-1.7 -4,-1.3 -2,-0.2 0.880 105.2 55.2 -73.4 -36.5 -10.1 -15.5 57.6 1106 257 D A G >< S+ 0 0 0 -4,-2.9 3,-2.4 1,-0.3 4,-0.3 0.721 86.8 81.6 -63.2 -23.5 -6.4 -15.1 58.0 1107 258 D E G > S+ 0 0 110 -5,-0.3 3,-1.1 1,-0.3 -1,-0.3 0.710 75.2 74.2 -57.0 -20.5 -6.8 -11.7 56.4 1108 259 D R G < S+ 0 0 112 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.608 95.7 49.9 -70.1 -11.5 -7.9 -10.4 59.8 1109 260 D W G X S+ 0 0 23 -3,-2.4 3,-2.6 -4,-0.1 -1,-0.2 0.440 85.9 161.0-107.8 -2.4 -4.3 -10.5 60.9 1110 261 D K T < + 0 0 143 -3,-1.1 -29,-0.1 1,-0.3 -28,-0.0 -0.278 59.8 31.6 -52.1 145.5 -2.5 -8.7 58.1 1111 262 D P T 3 S+ 0 0 67 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.875 129.1 41.2 -91.6 20.8 0.2 -7.5 58.2 1112 263 D W X> + 0 0 64 -3,-2.6 4,-2.3 1,-0.1 3,-0.7 -0.069 63.6 135.2-120.4 36.3 1.4 -10.1 60.6 1113 264 D R H 3> S+ 0 0 46 1,-0.2 4,-2.1 2,-0.2 -32,-0.3 0.722 70.7 61.3 -56.5 -21.6 -0.2 -13.3 59.3 1114 265 D S H 3> S+ 0 0 0 -34,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.921 107.6 42.2 -72.5 -42.7 3.1 -15.2 59.8 1115 266 D Y H <> S+ 0 0 3 -3,-0.7 4,-2.9 -35,-0.7 5,-0.2 0.951 112.5 54.3 -66.3 -46.8 3.1 -14.6 63.5 1116 267 D A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.912 107.8 52.5 -50.1 -46.5 -0.7 -15.4 63.6 1117 268 D L H X S+ 0 0 0 -4,-2.1 4,-3.3 -35,-0.3 -1,-0.2 0.956 108.4 47.9 -54.6 -57.4 0.2 -18.6 61.9 1118 269 D L H X S+ 0 0 1 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.920 111.2 51.9 -52.0 -47.8 2.8 -19.6 64.4 1119 270 D H H < S+ 0 0 3 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.926 114.0 43.0 -58.1 -43.9 0.4 -18.8 67.3 1120 271 D I H >< S+ 0 0 0 -4,-2.6 3,-1.2 -5,-0.2 6,-0.3 0.959 114.8 49.2 -67.7 -49.1 -2.3 -21.0 65.7 1121 272 D W H 3< S+ 0 0 25 -4,-3.3 2,-1.5 1,-0.3 -2,-0.2 0.974 114.7 43.2 -49.3 -67.1 0.0 -23.9 64.8 1122 273 D Y T 3< S+ 0 0 81 -4,-2.2 -1,-0.3 -5,-0.2 2,-0.1 -0.205 101.3 79.5 -79.5 45.9 1.7 -24.1 68.3 1123 274 D T S X S- 0 0 48 -2,-1.5 3,-1.3 -3,-1.2 -1,-0.2 -0.649 73.1-153.6-153.1 83.3 -1.7 -23.7 70.1 1124 275 D E T 3 S+ 0 0 177 1,-0.2 3,-0.1 -2,-0.1 -3,-0.1 -0.379 77.5 26.4 -65.3 133.4 -3.5 -27.0 70.1 1125 276 D G T 3 S+ 0 0 61 1,-0.3 -1,-0.2 -2,-0.1 2,-0.1 0.528 85.1 145.1 91.6 6.0 -7.3 -26.9 70.3 1126 277 D W < + 0 0 51 -3,-1.3 -1,-0.3 -6,-0.3 -3,-0.0 -0.388 22.9 177.5 -72.1 157.5 -7.4 -23.5 68.7 1127 278 D Q - 0 0 134 -3,-0.1 -33,-0.2 -33,-0.1 -34,-0.1 -0.972 31.0 -98.9-160.9 148.0 -10.4 -22.9 66.5 1128 279 D P - 0 0 28 0, 0.0 -23,-0.0 0, 0.0 -34,-0.0 -0.213 42.2-112.1 -65.0 160.3 -11.8 -20.0 64.5 1129 280 D D - 0 0 113 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.067 24.5-106.6 -81.8-171.6 -14.6 -17.8 65.8 1130 281 D E 0 0 202 1,-0.2 -1,-0.1 -2,-0.0 0, 0.0 0.199 360.0 360.0 -99.5 11.1 -18.2 -17.6 64.6 1131 282 D A 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.337 360.0 360.0-152.7 360.0 -17.4 -14.2 63.2