==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 19-OCT-12 4HNF . COMPND 2 MOLECULE: CASEIN KINASE I ISOFORM DELTA; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X HUANG,A.M.LONG,H.ZHAO . 579 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28095.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 382 66.0 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 . 88 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 32 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 3 1 1 2 0 0 1 1 2 0 2 1 0 2 0 0 2 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 . 4 3 3 0 0 3 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 2 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 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 3 A L 0 0 167 0, 0.0 8,-2.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 146.7 41.8 -12.8 25.6 2 4 A R E -A 8 0A 170 6,-0.2 2,-0.3 4,-0.0 6,-0.2 -0.845 360.0-173.9 -95.1 118.5 40.9 -14.7 22.4 3 5 A V E > +A 7 0A 5 4,-2.4 4,-2.3 -2,-0.6 3,-0.2 -0.884 56.9 3.8-119.8 149.4 37.4 -16.0 22.5 4 6 A G T 4 S- 0 0 10 -2,-0.3 2,-2.2 1,-0.3 -1,-0.2 0.797 112.2 -85.0 54.3 29.4 35.3 -18.2 20.3 5 7 A N T 4 S+ 0 0 118 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.0 -0.147 126.7 44.4 71.6 -45.3 38.3 -18.8 18.1 6 8 A R T 4 S+ 0 0 107 -2,-2.2 21,-1.5 -3,-0.2 22,-0.8 0.445 93.9 88.4-112.4 2.4 38.0 -15.7 15.9 7 9 A Y E < -AB 3 26A 12 -4,-2.3 -4,-2.4 19,-0.2 2,-0.5 -0.790 56.9-151.3-108.9 147.0 37.1 -12.9 18.4 8 10 A R E -AB 2 25A 144 17,-2.3 17,-2.1 -2,-0.3 2,-0.2 -0.965 19.0-137.3-115.0 118.5 39.4 -10.6 20.4 9 11 A L E - B 0 24A 22 -8,-2.8 15,-0.2 -2,-0.5 2,-0.1 -0.546 28.2-178.8 -74.7 139.2 37.9 -9.4 23.7 10 12 A G E - 0 0 28 13,-0.7 14,-0.1 1,-0.2 3,-0.1 -0.340 36.7 -46.2-119.7-157.6 38.6 -5.7 24.4 11 13 A R E - 0 0 218 -2,-0.1 12,-2.4 1,-0.1 -1,-0.2 -0.380 69.1 -88.0 -75.3 158.0 37.8 -3.3 27.2 12 14 A K E - B 0 22A 60 10,-0.2 10,-0.3 1,-0.1 -1,-0.1 -0.308 34.4-174.8 -64.8 143.7 34.3 -3.1 28.9 13 15 A I E - 0 0 90 8,-3.2 9,-0.2 1,-0.2 2,-0.2 0.815 56.0 -67.9-103.1 -57.9 31.7 -0.8 27.3 14 16 A G E - B 0 21A 35 7,-0.9 7,-1.0 0, 0.0 2,-0.3 -0.519 58.9 -77.2-162.1-129.3 28.8 -1.1 29.8 15 17 A S E - B 0 20A 73 5,-0.2 5,-0.2 -2,-0.2 21,-0.0 -0.992 23.6-146.9-159.7 151.8 26.3 -3.7 30.9 16 18 A G - 0 0 36 3,-2.2 3,-0.5 -2,-0.3 5,-0.0 -0.008 56.5 -58.5 -99.5-155.7 23.2 -5.5 29.9 17 19 A S S S- 0 0 46 1,-0.2 2,-0.1 -2,-0.0 3,-0.0 0.950 128.4 -11.1 -51.2 -55.9 20.2 -7.0 31.7 18 20 A F S S+ 0 0 37 2,-0.0 2,-0.3 0, 0.0 26,-0.3 -0.572 124.7 47.9-149.3 74.7 22.4 -9.3 33.8 19 21 A G S S- 0 0 20 -3,-0.5 -3,-2.2 -2,-0.1 2,-0.5 -0.900 78.5 -86.5 167.0 165.6 26.0 -9.4 32.4 20 22 A D E -BC 15 37A 73 17,-0.9 17,-1.6 -2,-0.3 2,-0.4 -0.864 31.3-143.9-107.8 132.2 28.9 -7.2 31.3 21 23 A I E -BC 14 36A 35 -7,-1.0 -8,-3.2 -2,-0.5 -7,-0.9 -0.699 16.4-172.7 -92.4 131.4 29.4 -5.9 27.8 22 24 A Y E -BC 12 35A 50 13,-2.5 13,-2.9 -2,-0.4 2,-0.6 -0.876 27.6-121.4-121.5 155.0 32.7 -5.6 26.1 23 25 A L E + C 0 34A 58 -12,-2.4 -13,-0.7 -2,-0.3 2,-0.2 -0.836 45.6 170.2 -91.8 122.5 33.9 -4.1 22.8 24 26 A G E -BC 9 33A 0 9,-2.7 9,-2.5 -2,-0.6 2,-0.4 -0.699 28.3-124.1-124.9-178.9 35.5 -6.9 20.9 25 27 A T E -BC 8 32A 35 -17,-2.1 -17,-2.3 7,-0.3 2,-1.7 -0.994 11.2-137.4-133.1 129.5 36.8 -7.5 17.4 26 28 A D E >> -BC 7 31A 1 5,-3.4 4,-2.8 -2,-0.4 5,-1.1 -0.706 29.1-167.7 -81.4 91.1 35.8 -10.2 14.9 27 29 A I T 45S+ 0 0 97 -2,-1.7 -1,-0.2 -21,-1.5 -20,-0.1 0.848 79.0 49.4 -50.9 -44.9 39.5 -10.6 13.9 28 30 A A T 45S+ 0 0 70 -22,-0.8 -1,-0.2 1,-0.2 -21,-0.1 0.931 122.8 32.5 -63.9 -44.9 38.8 -12.8 10.9 29 31 A A T 45S- 0 0 49 -23,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.631 102.1-128.5 -87.4 -17.9 36.2 -10.4 9.5 30 32 A G T <5 + 0 0 60 -4,-2.8 2,-0.4 1,-0.2 -3,-0.2 0.948 60.8 132.1 68.8 48.4 37.7 -7.2 10.8 31 33 A E E < -C 26 0A 79 -5,-1.1 -5,-3.4 48,-0.0 -1,-0.2 -0.992 58.3-121.6-133.1 140.0 34.5 -5.8 12.4 32 34 A E E +C 25 0A 99 -2,-0.4 48,-0.8 -7,-0.2 2,-0.3 -0.571 40.3 175.4 -75.1 143.2 34.0 -4.4 15.9 33 35 A V E -CD 24 79A 0 -9,-2.5 -9,-2.7 -2,-0.2 2,-0.4 -0.848 30.2-113.8-138.4 175.2 31.4 -6.4 17.8 34 36 A A E -CD 23 78A 11 44,-3.1 44,-2.7 -2,-0.3 2,-0.4 -0.954 28.1-163.0-115.7 136.7 29.9 -6.4 21.3 35 37 A I E -CD 22 77A 0 -13,-2.9 -13,-2.5 -2,-0.4 2,-0.4 -0.970 5.2-161.2-128.0 124.4 30.5 -9.4 23.7 36 38 A K E -CD 21 76A 19 40,-2.4 40,-1.7 -2,-0.4 2,-0.5 -0.857 8.6-154.3-104.0 134.4 28.6 -10.3 26.8 37 39 A L E -CD 20 75A 20 -17,-1.6 -17,-0.9 -2,-0.4 2,-0.5 -0.928 8.8-172.3-111.5 122.4 30.2 -12.6 29.4 38 40 A E E - D 0 74A 23 36,-2.5 36,-1.5 -2,-0.5 -19,-0.1 -0.904 27.0-120.3-120.0 110.6 28.0 -14.7 31.8 39 41 A C E - D 0 73A 66 -2,-0.5 34,-0.2 34,-0.2 33,-0.0 0.001 18.2-127.3 -40.4 136.6 29.6 -16.7 34.6 40 42 A V 0 0 93 32,-1.6 -1,-0.2 1,-0.2 33,-0.1 0.380 360.0 360.0 -70.9 10.0 28.9 -20.5 34.3 41 43 A K 0 0 120 31,-0.2 -1,-0.2 0, 0.0 -2,-0.2 -0.717 360.0 360.0-128.6 360.0 27.7 -19.8 37.9 42 ! 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 43 47 A P 0 0 132 0, 0.0 -3,-0.0 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 125.2 21.4 -17.0 34.3 44 48 A Q > + 0 0 69 -26,-0.3 4,-2.7 3,-0.1 3,-0.4 0.540 360.0 87.5-144.5 -26.4 20.0 -15.1 31.4 45 49 A L H > S+ 0 0 5 1,-0.3 4,-3.4 -27,-0.3 5,-0.2 0.925 97.8 42.8 -48.2 -54.1 22.4 -15.1 28.4 46 50 A H H > S+ 0 0 130 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.782 110.7 55.0 -67.8 -26.6 21.0 -18.3 27.0 47 51 A I H > S+ 0 0 111 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.910 114.9 41.7 -71.3 -37.1 17.4 -17.3 27.6 48 52 A E H X S+ 0 0 11 -4,-2.7 4,-4.5 2,-0.2 5,-0.3 0.958 104.5 62.5 -71.7 -50.6 18.1 -14.2 25.6 49 53 A S H X S+ 0 0 4 -4,-3.4 4,-3.1 1,-0.3 5,-0.2 0.875 109.0 46.1 -40.4 -44.3 20.1 -15.9 22.9 50 54 A K H X S+ 0 0 121 -4,-1.3 4,-1.2 2,-0.2 -1,-0.3 0.961 113.1 44.7 -68.5 -51.4 16.9 -17.8 22.2 51 55 A I H X S+ 0 0 16 -4,-1.9 4,-1.4 1,-0.2 -2,-0.2 0.894 118.5 49.2 -60.1 -32.9 14.6 -14.8 22.3 52 56 A Y H < S+ 0 0 8 -4,-4.5 4,-0.4 1,-0.2 -2,-0.2 0.888 109.0 47.6 -71.8 -41.2 17.3 -13.1 20.1 53 57 A K H < S+ 0 0 87 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.612 109.5 57.3 -78.2 -5.4 17.7 -15.8 17.6 54 58 A M H < S+ 0 0 112 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.879 106.8 46.8 -86.5 -37.7 13.9 -15.9 17.3 55 59 A M S >< S+ 0 0 0 -4,-1.4 3,-1.8 -5,-0.2 -2,-0.2 0.502 85.6 138.1 -77.9 -6.5 13.8 -12.2 16.4 56 60 A Q T 3 + 0 0 133 -4,-0.4 3,-0.1 1,-0.2 7,-0.1 -0.010 60.6 29.2 -40.5 145.7 16.6 -12.8 13.9 57 61 A G T 3 S+ 0 0 75 1,-0.3 -1,-0.2 4,-0.2 2,-0.2 0.233 85.2 124.5 89.3 -15.4 16.0 -11.0 10.6 58 62 A G X - 0 0 11 -3,-1.8 3,-1.6 4,-0.1 -1,-0.3 -0.549 68.4-106.5 -82.9 146.3 14.0 -8.0 11.8 59 63 A V T 3 S+ 0 0 81 1,-0.3 -1,-0.1 -2,-0.2 55,-0.1 -0.452 108.7 20.4 -64.8 141.1 15.1 -4.4 11.1 60 64 A G T 3 S+ 0 0 1 1,-0.2 83,-2.3 -2,-0.1 -1,-0.3 0.692 94.9 119.6 72.4 15.0 16.4 -2.9 14.2 61 65 A I < - 0 0 7 -3,-1.6 -4,-0.2 81,-0.2 -1,-0.2 -0.965 67.9-122.6-113.3 113.2 17.0 -6.3 15.8 62 66 A P - 0 0 3 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 -0.221 27.1-118.5 -55.3 143.7 20.7 -6.7 16.7 63 67 A T - 0 0 83 -7,-0.1 16,-1.5 -6,-0.1 2,-0.6 -0.638 13.5-136.5 -87.5 143.0 22.4 -9.8 15.1 64 68 A I E +E 78 0A 16 -2,-0.3 14,-0.3 14,-0.2 3,-0.1 -0.880 22.8 177.7 -99.8 122.5 23.9 -12.6 17.2 65 69 A R E + 0 0 70 12,-3.7 2,-0.3 -2,-0.6 13,-0.2 0.684 62.6 6.8-100.7 -23.5 27.2 -13.7 15.7 66 70 A W E -E 77 0A 70 11,-1.1 11,-2.6 2,-0.0 2,-0.4 -0.932 51.3-172.6-164.4 139.3 28.4 -16.4 18.1 67 71 A C E +E 76 0A 48 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.996 36.0 110.6-134.9 123.2 27.1 -18.3 21.1 68 72 A G E -E 75 0A 23 7,-2.4 7,-4.4 -2,-0.4 2,-0.2 -0.996 59.5 -82.5-175.5 177.7 29.3 -20.6 23.2 69 73 A A E -E 74 0A 70 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.649 30.3-171.2 -94.6 155.5 31.2 -21.6 26.3 70 74 A E E > -E 73 0A 63 3,-2.5 3,-2.1 -2,-0.2 2,-0.3 -0.742 56.7 -70.1-150.7 95.8 34.7 -20.2 27.0 71 75 A G T 3 S- 0 0 78 1,-0.3 -1,-0.2 -2,-0.2 0, 0.0 -0.398 123.2 -5.7 56.9-111.2 36.5 -21.8 29.9 72 76 A D T 3 S+ 0 0 114 -2,-0.3 -32,-1.6 -3,-0.1 2,-0.3 0.104 125.4 75.7 -99.9 19.1 34.5 -20.4 32.8 73 77 A Y E < -DE 39 70A 94 -3,-2.1 -3,-2.5 -34,-0.2 2,-0.5 -0.942 69.0-132.6-133.8 154.9 32.2 -18.1 30.8 74 78 A N E -DE 38 69A 49 -36,-1.5 -36,-2.5 -2,-0.3 2,-0.5 -0.899 34.6-151.4-100.9 131.8 29.1 -18.2 28.6 75 79 A V E +DE 37 68A 2 -7,-4.4 -7,-2.4 -2,-0.5 2,-0.4 -0.903 22.6 173.7-118.0 132.6 29.7 -16.1 25.5 76 80 A M E -DE 36 67A 8 -40,-1.7 -40,-2.4 -2,-0.5 2,-0.5 -0.998 11.3-164.6-129.6 133.6 27.4 -14.2 23.3 77 81 A V E +DE 35 66A 0 -11,-2.6 -12,-3.7 -2,-0.4 -11,-1.1 -0.971 13.2 169.3-120.6 128.1 28.6 -11.9 20.5 78 82 A M E -DE 34 64A 32 -44,-2.7 -44,-3.1 -2,-0.5 -14,-0.2 -0.820 43.6 -75.6-128.5 171.7 26.3 -9.3 18.7 79 83 A E E -D 33 0A 35 -16,-1.5 2,-0.5 -2,-0.3 -46,-0.2 -0.355 53.8-107.4 -65.4 147.1 26.8 -6.4 16.3 80 84 A L - 0 0 36 -48,-0.8 54,-0.4 -56,-0.1 2,-0.2 -0.691 40.6-163.8 -79.0 120.5 28.2 -3.3 17.9 81 85 A L - 0 0 21 -2,-0.5 52,-0.2 1,-0.2 3,-0.1 -0.496 9.3-124.6 -99.3 170.4 25.5 -0.6 18.2 82 86 A G - 0 0 15 50,-2.9 -1,-0.2 1,-0.2 52,-0.1 0.017 51.8 -28.6 -97.6-153.3 25.8 3.1 18.8 83 87 A P - 0 0 57 0, 0.0 49,-2.3 0, 0.0 -1,-0.2 -0.169 62.3-113.8 -61.0 148.0 24.5 5.7 21.4 84 88 A S B > -F 131 0B 5 47,-0.2 4,-2.0 1,-0.1 47,-0.3 -0.312 30.9-107.6 -74.1 166.9 21.1 5.2 23.0 85 89 A L H > S+ 0 0 0 45,-2.9 4,-2.2 42,-1.1 43,-0.2 0.822 122.5 57.1 -66.7 -25.4 18.3 7.6 22.2 86 90 A E H > S+ 0 0 21 41,-0.6 4,-2.2 44,-0.3 -1,-0.2 0.931 105.1 49.0 -69.6 -45.0 18.9 9.0 25.7 87 91 A D H > S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.917 114.4 45.6 -59.8 -46.3 22.6 9.8 25.1 88 92 A L H X S+ 0 0 14 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.884 108.3 56.5 -65.2 -40.4 21.7 11.5 21.8 89 93 A F H <>S+ 0 0 0 -4,-2.2 5,-2.1 2,-0.2 3,-0.5 0.910 111.0 44.4 -58.0 -43.7 18.9 13.4 23.4 90 94 A N H ><5S+ 0 0 78 -4,-2.2 3,-1.5 1,-0.2 4,-0.3 0.953 108.6 58.4 -64.2 -45.6 21.4 14.8 25.9 91 95 A F H 3<5S+ 0 0 147 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.715 101.7 55.7 -55.8 -24.0 23.8 15.4 23.0 92 96 A C T ><5S- 0 0 17 -4,-1.3 3,-1.7 -3,-0.5 -1,-0.3 -0.149 127.2 -97.8-101.4 37.7 21.2 17.6 21.4 93 97 A S T < 5S- 0 0 112 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.2 0.840 73.9 -68.6 50.5 34.3 21.0 19.9 24.5 94 98 A R T 3 - 0 0 50 -2,-0.4 4,-2.0 1,-0.1 3,-0.2 -0.225 32.2-107.2 -62.4 161.5 12.8 18.9 16.5 98 102 A L H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.840 120.8 58.4 -61.9 -30.9 9.4 17.6 15.7 99 103 A K H > S+ 0 0 38 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.906 104.1 48.2 -66.3 -43.0 10.9 15.9 12.6 100 104 A T H > S+ 0 0 1 1,-0.2 4,-2.4 -3,-0.2 5,-0.2 0.932 111.1 52.4 -63.2 -42.8 13.4 13.9 14.6 101 105 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.871 112.0 44.7 -61.0 -38.4 10.6 12.8 16.9 102 106 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.879 110.3 53.9 -74.0 -38.2 8.5 11.6 14.0 103 107 A L H X S+ 0 0 3 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.913 114.5 42.3 -60.0 -43.8 11.4 9.9 12.3 104 108 A L H X S+ 0 0 0 -4,-2.4 4,-3.4 1,-0.2 5,-0.2 0.895 111.3 55.6 -68.3 -42.8 12.1 7.9 15.5 105 109 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 5,-0.2 0.864 104.5 52.8 -59.9 -39.8 8.4 7.3 16.2 106 110 A D H X S+ 0 0 20 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.954 116.3 39.2 -61.4 -49.5 7.8 5.6 12.7 107 111 A Q H X S+ 0 0 12 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.931 114.6 53.2 -66.1 -45.6 10.7 3.2 13.3 108 112 A M H X S+ 0 0 0 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.883 107.1 50.6 -60.3 -41.5 10.0 2.6 17.0 109 113 A I H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.879 110.6 50.9 -64.6 -34.8 6.4 1.7 16.4 110 114 A S H X S+ 0 0 31 -4,-1.3 4,-3.3 -5,-0.2 -2,-0.2 0.910 107.0 53.5 -69.1 -42.0 7.5 -0.8 13.7 111 115 A R H X S+ 0 0 13 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.942 110.7 46.3 -56.3 -50.1 10.1 -2.4 16.1 112 116 A I H X S+ 0 0 2 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.881 112.3 51.4 -62.0 -36.7 7.4 -3.0 18.7 113 117 A E H X S+ 0 0 61 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.947 108.4 52.4 -64.6 -46.6 5.1 -4.4 15.9 114 118 A Y H >X S+ 0 0 48 -4,-3.3 4,-0.8 1,-0.2 3,-0.5 0.939 110.0 46.8 -54.8 -52.3 7.8 -6.7 14.8 115 119 A I H ><>S+ 0 0 2 -4,-2.3 5,-1.9 1,-0.2 3,-1.1 0.904 110.9 51.9 -57.0 -44.6 8.4 -8.2 18.3 116 120 A H H ><5S+ 0 0 3 -4,-2.1 3,-1.2 1,-0.3 -1,-0.2 0.777 104.1 58.1 -63.4 -28.2 4.7 -8.6 18.9 117 121 A S H <<5S+ 0 0 61 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.703 100.9 57.0 -76.2 -16.4 4.4 -10.5 15.6 118 122 A K T <<5S- 0 0 85 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.114 126.7-101.6 -99.8 20.4 7.0 -12.9 17.0 119 123 A N T < 5S+ 0 0 32 -3,-1.2 33,-1.6 1,-0.2 34,-0.8 0.561 86.0 111.3 74.0 14.3 4.7 -13.7 19.9 120 124 A F E < -H 151 0C 16 -5,-1.9 2,-0.4 31,-0.2 -1,-0.2 -0.818 51.7-153.6-119.7 158.4 6.6 -11.5 22.5 121 125 A I E -H 150 0C 0 29,-1.7 29,-1.5 -2,-0.3 67,-0.1 -0.985 16.7-143.6-124.0 135.4 5.9 -8.3 24.4 122 126 A H - 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0 0 65 0, 0.0 4,-1.8 0, 0.0 3,-1.6 -0.481 20.2-120.2 -68.6 143.3 -9.6 -36.2 12.8 524 237 B I H 3> S+ 0 0 8 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.864 111.9 62.1 -46.3 -44.0 -12.5 -36.0 10.5 525 238 B E H 34 S+ 0 0 133 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.725 107.9 45.5 -59.3 -22.5 -11.9 -39.6 9.2 526 239 B V H <4 S+ 0 0 78 -3,-1.6 3,-0.4 2,-0.2 -1,-0.2 0.843 112.0 49.4 -85.8 -40.2 -12.6 -40.8 12.8 527 240 B L H < S+ 0 0 8 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.1 0.947 120.9 35.5 -62.5 -47.5 -15.7 -38.6 13.3 528 241 B C S >< S+ 0 0 6 -4,-2.9 3,-1.6 -5,-0.1 -1,-0.2 0.350 84.5 135.9 -91.1 3.6 -17.3 -39.8 10.0 529 242 B K T 3 S+ 0 0 141 -3,-0.4 -3,-0.1 1,-0.3 -4,-0.0 -0.247 71.1 23.7 -54.2 133.4 -16.0 -43.4 10.1 530 243 B G T 3 S+ 0 0 74 1,-0.3 -1,-0.3 0, 0.0 3,-0.0 0.524 109.5 88.5 86.5 5.7 -18.7 -45.8 9.1 531 244 B Y S < S- 0 0 87 -3,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.896 92.6 -63.3-131.7 159.4 -20.8 -43.2 7.2 532 245 B P >> - 0 0 37 0, 0.0 3,-1.0 0, 0.0 4,-0.6 -0.066 44.5-125.9 -42.8 139.0 -20.9 -42.0 3.6 533 246 B S H 3> S+ 0 0 78 1,-0.2 4,-2.5 2,-0.2 3,-0.3 0.731 100.7 77.7 -61.8 -24.5 -17.6 -40.3 2.6 534 247 B E H 3> S+ 0 0 14 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.885 87.8 56.8 -52.5 -44.4 -19.5 -37.2 1.4 535 248 B F H <> S+ 0 0 4 -3,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.921 110.4 44.4 -56.5 -42.8 -20.0 -36.1 5.0 536 249 B A H X S+ 0 0 18 -4,-0.6 4,-3.4 -3,-0.3 5,-0.3 0.944 112.9 50.3 -65.0 -49.9 -16.2 -36.1 5.5 537 250 B T H X S+ 0 0 51 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.861 110.2 52.8 -55.3 -38.0 -15.6 -34.4 2.1 538 251 B Y H X S+ 0 0 0 -4,-2.9 4,-2.2 -5,-0.2 -1,-0.2 0.967 112.9 41.5 -63.6 -53.6 -18.1 -31.8 3.2 539 252 B L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.938 114.2 51.2 -61.5 -47.9 -16.4 -31.1 6.5 540 253 B N H X S+ 0 0 84 -4,-3.4 4,-1.2 1,-0.2 -1,-0.2 0.895 110.9 51.0 -57.2 -39.0 -12.9 -31.2 5.0 541 254 B F H X S+ 0 0 60 -4,-2.1 4,-0.5 -5,-0.3 3,-0.3 0.923 110.9 46.2 -65.2 -44.6 -14.0 -28.7 2.3 542 255 B C H >< S+ 0 0 0 -4,-2.2 3,-1.0 1,-0.2 -2,-0.2 0.895 110.6 53.5 -65.4 -38.7 -15.5 -26.2 4.8 543 256 B R H 3< S+ 0 0 67 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.763 106.0 54.0 -68.1 -23.8 -12.4 -26.4 7.0 544 257 B S H 3< S+ 0 0 99 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.558 82.5 110.6 -86.2 -9.0 -10.2 -25.5 4.1 545 258 B L << - 0 0 10 -3,-1.0 2,-0.1 -4,-0.5 -3,-0.0 -0.442 68.5-128.9 -65.2 132.5 -12.2 -22.4 3.2 546 259 B R > - 0 0 170 -2,-0.1 3,-1.4 1,-0.1 -66,-0.3 -0.434 32.4 -90.7 -78.1 167.4 -10.2 -19.2 3.9 547 260 B F T 3 S+ 0 0 20 1,-0.3 -68,-0.3 -2,-0.1 -67,-0.3 0.774 122.2 25.7 -43.8 -48.1 -11.7 -16.4 6.0 548 261 B D T 3 S+ 0 0 93 -70,-0.1 -1,-0.3 -69,-0.1 -97,-0.1 0.343 89.9 130.8-106.1 7.2 -13.3 -14.4 3.2 549 262 B D < - 0 0 32 -3,-1.4 -69,-0.3 1,-0.1 -70,-0.2 -0.276 58.5-128.9 -60.9 143.7 -13.9 -17.1 0.7 550 263 B K - 0 0 157 -71,-0.1 -1,-0.1 -70,-0.0 -2,-0.1 -0.873 33.1-124.9 -93.5 116.8 -17.3 -17.4 -0.9 551 264 B P - 0 0 4 0, 0.0 2,-1.0 0, 0.0 3,-0.2 -0.081 11.4-120.0 -56.9 160.1 -18.3 -21.1 -0.4 552 265 B D > + 0 0 83 1,-0.2 4,-2.3 2,-0.1 3,-0.3 -0.763 37.1 175.7-103.5 83.1 -19.3 -23.2 -3.4 553 266 B Y H > S+ 0 0 10 -2,-1.0 4,-2.8 1,-0.2 -1,-0.2 0.844 75.3 54.8 -56.4 -39.9 -22.8 -24.1 -2.1 554 267 B S H > S+ 0 0 72 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.874 108.0 48.6 -64.6 -39.2 -23.7 -25.9 -5.3 555 268 B Y H > S+ 0 0 89 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.957 111.8 49.5 -64.7 -49.1 -20.7 -28.2 -5.0 556 269 B L H X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 3,-0.3 0.936 113.0 46.6 -56.1 -46.9 -21.6 -28.9 -1.4 557 270 B R H X S+ 0 0 22 -4,-2.8 4,-2.3 1,-0.2 3,-0.2 0.907 108.0 56.2 -62.2 -41.5 -25.2 -29.7 -2.3 558 271 B Q H X S+ 0 0 81 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.821 96.5 65.3 -61.6 -31.7 -24.2 -31.9 -5.3 559 272 B L H X S+ 0 0 25 -4,-1.8 4,-1.4 -3,-0.3 -1,-0.2 0.970 111.0 36.1 -52.9 -53.8 -22.1 -34.0 -2.9 560 273 B F H X S+ 0 0 1 -4,-1.1 4,-3.3 -3,-0.2 -2,-0.2 0.855 113.7 56.1 -70.9 -35.3 -25.2 -35.1 -1.2 561 274 B R H X S+ 0 0 79 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.914 106.3 51.5 -64.1 -40.0 -27.4 -35.2 -4.3 562 275 B N H X S+ 0 0 78 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.896 113.8 44.7 -61.7 -39.9 -25.0 -37.7 -5.9 563 276 B L H X S+ 0 0 5 -4,-1.4 4,-1.8 -5,-0.3 -2,-0.2 0.931 111.9 52.9 -67.9 -45.4 -25.3 -39.8 -2.8 564 277 B F H <>S+ 0 0 0 -4,-3.3 5,-1.6 1,-0.2 4,-0.3 0.922 112.6 44.5 -53.5 -49.7 -29.0 -39.4 -2.7 565 278 B H H ><5S+ 0 0 107 -4,-3.0 3,-1.7 1,-0.2 -1,-0.2 0.905 108.1 56.1 -64.7 -44.8 -29.3 -40.5 -6.3 566 279 B R H 3<5S+ 0 0 153 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.837 106.3 52.9 -58.3 -32.6 -27.0 -43.5 -5.9 567 280 B Q T 3<5S- 0 0 105 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.551 113.9-119.3 -80.3 -7.2 -29.2 -44.7 -3.1 568 281 B G T < 5 + 0 0 59 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.555 59.7 152.5 81.7 7.0 -32.3 -44.5 -5.3 569 282 B F < - 0 0 56 -5,-1.6 2,-0.4 1,-0.0 -1,-0.2 -0.300 35.6-139.4 -70.0 156.5 -34.1 -42.0 -3.1 570 283 B S - 0 0 75 4,-0.1 2,-2.3 -2,-0.0 4,-0.3 -0.930 17.9-121.8-117.4 141.4 -36.6 -39.6 -4.5 571 284 B Y + 0 0 74 -2,-0.4 -2,-0.0 1,-0.2 -181,-0.0 -0.481 65.6 132.3 -81.3 70.7 -37.0 -35.9 -3.5 572 285 B D S S- 0 0 74 -2,-2.3 -1,-0.2 2,-0.1 3,-0.1 0.258 71.6-121.3-103.6 7.5 -40.6 -36.4 -2.4 573 286 B Y + 0 0 101 1,-0.2 2,-0.9 -3,-0.2 -2,-0.1 0.823 60.9 148.5 56.2 33.8 -40.1 -34.5 0.9 574 287 B V - 0 0 46 -4,-0.3 -1,-0.2 3,-0.0 -2,-0.1 -0.849 27.8-168.6-102.0 99.1 -41.2 -37.6 2.8 575 288 B F >> - 0 0 0 -2,-0.9 3,-1.6 -3,-0.1 4,-0.8 -0.408 37.9-102.0 -81.6 162.1 -39.2 -37.4 6.1 576 289 B D G >4 S+ 0 0 30 1,-0.3 3,-0.8 2,-0.2 4,-0.1 0.858 123.8 53.8 -53.4 -35.6 -39.1 -40.3 8.6 577 290 B W G >4 S+ 0 0 34 1,-0.2 3,-0.9 2,-0.2 -1,-0.3 0.717 97.1 63.8 -74.4 -19.0 -41.6 -38.5 10.8 578 291 B N G <4 S+ 0 0 78 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.710 97.8 59.3 -75.8 -16.2 -44.1 -38.2 7.9 579 292 B M G << S+ 0 0 97 -3,-0.8 -1,-0.2 -4,-0.8 -2,-0.2 0.411 77.2 118.6 -92.5 -0.1 -44.4 -42.0 7.8 580 293 B L < 0 0 91 -3,-0.9 -3,-0.0 -4,-0.1 0, 0.0 -0.175 360.0 360.0 -64.9 161.2 -45.6 -42.5 11.4 581 294 B K 0 0 250 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.970 360.0 360.0-131.0 360.0 -48.9 -44.1 12.0