==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 08-OCT-12 4HGT . COMPND 2 MOLECULE: CASEIN KINASE I ISOFORM DELTA; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.HUANG . 563 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 361 64.1 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 . 86 15.3 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 . 4 0.7 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 . 20 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 0 2 0 0 0 5 0 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 2 1 1 3 3 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 9 A Y 0 0 103 0, 0.0 2,-0.4 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 127.1 13.8 2.2 6.7 2 10 A R E -A 19 0A 98 17,-2.1 17,-2.0 1,-0.0 2,-0.4 -0.818 360.0-128.4 -92.8 136.4 12.7 5.5 5.4 3 11 A L E -A 18 0A 99 -2,-0.4 15,-0.2 15,-0.2 2,-0.1 -0.715 31.6-179.3 -90.7 134.2 12.1 7.9 8.3 4 12 A G E - 0 0 29 13,-2.1 14,-0.1 -2,-0.4 2,-0.1 -0.213 30.2 -41.6-114.1-157.5 8.8 9.8 8.6 5 13 A R E - 0 0 71 11,-0.1 12,-2.0 1,-0.1 2,-0.5 -0.310 58.0 -99.6 -73.8 151.5 6.9 12.4 10.7 6 14 A K E +A 16 0A 118 10,-0.2 10,-0.3 1,-0.2 -1,-0.1 -0.538 41.1 168.9 -74.0 118.8 6.7 12.6 14.5 7 15 A I E - 0 0 73 8,-2.0 2,-0.3 -2,-0.5 9,-0.2 0.509 57.0 -21.1-108.7 -6.2 3.4 11.1 15.7 8 16 A G E -A 15 0A 26 7,-1.4 7,-1.7 2,-0.0 2,-0.4 -0.997 49.5-113.8-178.9-179.9 4.1 10.9 19.4 9 17 A S E -A 14 0A 85 -2,-0.3 5,-0.2 5,-0.3 4,-0.1 -0.994 25.5-155.4-140.1 128.6 6.2 10.9 22.5 10 18 A G - 0 0 15 3,-1.6 3,-0.2 -2,-0.4 129,-0.0 -0.220 49.1 -80.3 -92.1-173.3 6.6 8.0 24.9 11 19 A S S S+ 0 0 38 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.840 128.7 16.7 -56.8 -25.4 7.6 7.9 28.6 12 20 A F S S- 0 0 87 26,-0.0 -1,-0.2 1,-0.0 -2,-0.2 -0.986 122.2 -3.3-144.7 138.7 11.0 8.2 26.9 13 21 A G S S- 0 0 23 -2,-0.3 -3,-1.6 -3,-0.2 2,-0.4 -0.039 77.7 -79.9 76.7-176.6 11.9 9.2 23.4 14 22 A D E -AB 9 31A 47 17,-1.5 17,-2.8 -5,-0.2 2,-0.4 -0.972 30.7-138.8-133.6 140.9 9.8 10.1 20.4 15 23 A I E -AB 8 30A 26 -7,-1.7 -8,-2.0 -2,-0.4 -7,-1.4 -0.812 19.3-175.6-103.9 138.3 8.0 7.9 17.9 16 24 A Y E -AB 6 29A 56 13,-3.1 13,-3.7 -2,-0.4 -10,-0.2 -0.888 28.0-113.4-129.3 158.3 7.8 8.5 14.2 17 25 A L E + B 0 28A 27 -12,-2.0 -13,-2.1 -2,-0.3 2,-0.3 -0.589 47.4 162.0 -84.6 157.6 6.1 6.8 11.3 18 26 A G E -AB 3 27A 1 9,-2.3 9,-2.2 -15,-0.2 2,-0.4 -0.896 30.8-110.6-159.1-171.6 8.4 5.1 8.8 19 27 A T E -AB 2 26A 9 -17,-2.0 -17,-2.1 7,-0.3 2,-1.9 -0.989 14.5-137.7-142.8 133.6 8.7 2.5 6.0 20 28 A D E >>> - B 0 25A 39 5,-3.4 4,-1.3 -2,-0.4 5,-1.2 -0.730 38.1-155.3 -80.6 90.8 10.4 -0.8 5.6 21 29 A I T 345S+ 0 0 52 -2,-1.9 3,-0.4 1,-0.3 -1,-0.2 0.812 81.9 41.3 -41.5 -51.9 11.6 0.4 2.2 22 30 A A T 345S+ 0 0 24 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.738 120.9 42.4 -74.2 -23.4 12.0 -2.9 0.4 23 31 A A T <45S- 0 0 34 -3,-1.0 -1,-0.2 2,-0.2 -2,-0.2 0.465 99.5-137.2 -98.1 -4.9 8.8 -4.4 1.8 24 32 A G T <5 + 0 0 18 -4,-1.3 2,-0.4 -3,-0.4 -3,-0.2 0.792 55.9 140.9 53.9 27.6 6.9 -1.2 1.3 25 33 A E E < -B 20 0A 60 -5,-1.2 -5,-3.4 336,-0.0 -1,-0.2 -0.836 52.9-125.1-102.5 139.6 5.3 -1.7 4.7 26 34 A E E -B 19 0A 27 -2,-0.4 48,-0.7 -7,-0.2 -7,-0.3 -0.550 35.4-179.8 -79.8 149.4 4.7 1.2 7.0 27 35 A V E -BC 18 73A 0 -9,-2.2 -9,-2.3 -2,-0.2 2,-0.4 -0.842 29.9-112.3-139.5 174.5 6.2 0.9 10.5 28 36 A A E -BC 17 72A 14 44,-2.8 44,-3.7 -2,-0.3 2,-0.5 -0.951 30.3-163.2-112.4 133.3 6.5 2.8 13.8 29 37 A I E -BC 16 71A 4 -13,-3.7 -13,-3.1 -2,-0.4 2,-0.5 -0.950 5.3-162.8-127.2 116.2 10.0 4.0 14.7 30 38 A K E -BC 15 70A 5 40,-2.4 40,-1.9 -2,-0.5 2,-0.4 -0.825 12.3-160.6 -98.0 126.8 11.0 5.1 18.2 31 39 A L E -BC 14 69A 14 -17,-2.8 -17,-1.5 -2,-0.5 2,-0.4 -0.882 11.0-173.6-112.1 139.0 14.2 7.1 18.5 32 40 A E E - C 0 68A 21 36,-2.2 36,-2.6 -2,-0.4 -2,-0.0 -0.985 34.8-112.4-129.2 122.2 16.3 7.8 21.5 33 41 A C E C 0 67A 99 -2,-0.4 34,-0.3 34,-0.2 33,-0.1 -0.334 360.0 360.0 -54.8 127.7 19.3 10.2 21.4 34 42 A V 0 0 115 32,-1.4 -1,-0.2 30,-0.1 33,-0.1 0.462 360.0 360.0 -61.8 360.0 22.4 8.1 21.8 35 ! 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 36 46 A H 0 0 130 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 0.7 20.4 7.7 31.2 37 47 A P + 0 0 95 0, 0.0 -3,-0.1 0, 0.0 4,-0.0 -0.154 360.0 161.2 -50.9 131.4 19.7 5.4 28.1 38 48 A Q > + 0 0 58 2,-0.1 4,-2.0 3,-0.1 3,-0.3 0.572 49.7 84.2-126.6 -22.0 16.3 3.6 28.3 39 49 A L H > S+ 0 0 9 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.899 91.3 51.6 -57.1 -45.3 15.4 2.4 24.7 40 50 A H H > S+ 0 0 134 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.872 109.2 51.7 -60.7 -37.2 17.4 -0.8 24.8 41 51 A I H > S+ 0 0 91 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.910 110.0 47.7 -66.3 -43.1 15.8 -1.8 28.2 42 52 A E H X S+ 0 0 4 -4,-2.0 4,-2.2 1,-0.2 3,-0.4 0.951 109.4 55.2 -62.5 -45.5 12.3 -1.3 26.8 43 53 A S H X S+ 0 0 2 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.867 105.1 52.9 -54.0 -40.5 13.3 -3.3 23.7 44 54 A K H X S+ 0 0 123 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.874 107.8 50.6 -64.7 -39.3 14.4 -6.2 26.0 45 55 A I H X S+ 0 0 7 -4,-1.7 4,-1.6 -3,-0.4 -2,-0.2 0.920 108.6 51.3 -65.7 -42.9 11.0 -6.2 27.8 46 56 A Y H >X S+ 0 0 6 -4,-2.2 4,-1.7 1,-0.2 3,-0.7 0.948 109.8 49.9 -56.5 -49.8 9.1 -6.3 24.5 47 57 A K H 3< S+ 0 0 99 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.883 110.0 51.5 -57.9 -37.4 11.2 -9.3 23.3 48 58 A M H 3< S+ 0 0 70 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.776 113.9 43.9 -70.4 -24.7 10.4 -10.9 26.7 49 59 A M H X< S+ 0 0 0 -4,-1.6 3,-1.0 -3,-0.7 -2,-0.2 0.582 87.8 123.6 -92.2 -15.6 6.7 -10.3 26.1 50 60 A Q T 3< + 0 0 142 -4,-1.7 3,-0.1 1,-0.2 7,-0.1 -0.085 64.0 36.5 -45.7 144.7 6.8 -11.4 22.5 51 61 A G T 3 S+ 0 0 76 1,-0.4 2,-0.2 4,-0.3 -1,-0.2 0.511 90.3 117.5 88.8 2.4 4.5 -14.2 21.5 52 62 A G S X S- 0 0 15 -3,-1.0 3,-1.1 4,-0.1 -1,-0.4 -0.665 75.3 -96.0 -99.5 160.0 1.7 -12.9 23.8 53 63 A V T 3 S+ 0 0 92 -2,-0.2 55,-0.1 1,-0.2 -1,-0.1 -0.549 107.1 15.0 -75.0 138.5 -1.6 -11.8 22.5 54 64 A G T 3 S+ 0 0 3 -2,-0.2 83,-2.0 1,-0.2 -1,-0.2 0.701 93.8 126.7 74.5 18.7 -1.9 -8.0 22.0 55 65 A I < - 0 0 11 -3,-1.1 -4,-0.3 81,-0.2 -1,-0.2 -0.944 60.0-119.8-113.6 126.0 1.8 -7.4 22.2 56 66 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 -4,-0.1 -0.159 23.9-122.8 -59.4 152.4 3.6 -5.4 19.4 57 67 A T - 0 0 84 -7,-0.1 16,-2.0 -6,-0.0 2,-0.5 -0.822 14.3-138.1 -98.9 136.6 6.4 -7.1 17.4 58 68 A I E -D 72 0A 30 -2,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.833 17.2-173.9 -91.0 128.4 9.8 -5.4 17.2 59 69 A R E - 0 0 80 12,-2.7 2,-0.3 -2,-0.5 13,-0.2 0.853 64.7 -4.6 -89.2 -38.6 11.1 -5.6 13.7 60 70 A W E -D 71 0A 111 11,-1.2 11,-2.3 2,-0.0 2,-0.3 -0.991 53.9-168.7-153.7 153.7 14.6 -4.2 14.3 61 71 A C E +D 70 0A 39 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 37.0 96.8-146.0 132.7 16.8 -2.7 17.1 62 72 A G E -D 69 0A 27 7,-2.0 7,-4.4 -2,-0.3 2,-0.4 -0.965 62.5 -75.3 175.5-164.8 20.1 -1.0 16.7 63 73 A A E +D 68 0A 53 5,-0.3 2,-0.4 -2,-0.3 5,-0.2 -0.951 31.2 177.5-124.5 141.8 21.9 2.4 16.4 64 74 A E E > -D 67 0A 136 3,-2.9 3,-0.9 -2,-0.4 2,-0.2 -0.917 61.1 -45.4-143.2 117.4 22.1 4.8 13.5 65 75 A G T 3 S- 0 0 64 -2,-0.4 -31,-0.0 1,-0.2 0, 0.0 -0.407 124.8 -10.0 69.0-128.5 23.8 8.1 13.8 66 76 A D T 3 S+ 0 0 120 -2,-0.2 -32,-1.4 -3,-0.1 2,-0.3 0.007 124.2 78.4 -96.6 28.9 23.0 10.0 16.8 67 77 A Y E < -CD 33 64A 96 -3,-0.9 -3,-2.9 -34,-0.3 2,-0.4 -0.998 65.6-143.6-144.1 143.3 20.1 7.7 17.7 68 78 A N E -CD 32 63A 44 -36,-2.6 -36,-2.2 -2,-0.3 2,-0.4 -0.815 40.7-153.1 -93.5 139.1 19.4 4.2 19.2 69 79 A V E -CD 31 62A 18 -7,-4.4 -7,-2.0 -2,-0.4 2,-0.4 -0.945 25.5-174.7-127.0 145.0 16.5 2.9 17.1 70 80 A M E -CD 30 61A 1 -40,-1.9 -40,-2.4 -2,-0.4 2,-0.4 -0.906 12.7-160.3-137.1 107.2 13.6 0.5 17.7 71 81 A V E -CD 29 60A 0 -11,-2.3 -12,-2.7 -2,-0.4 -11,-1.2 -0.738 15.1-174.3 -88.8 130.1 11.3 -0.3 14.7 72 82 A M E -CD 28 58A 15 -44,-3.7 -44,-2.8 -2,-0.4 -14,-0.2 -0.882 32.7 -92.6-125.9 156.9 7.9 -1.7 15.5 73 83 A E E -C 27 0A 46 -16,-2.0 -46,-0.2 -2,-0.3 2,-0.1 -0.405 53.5-103.7 -64.5 140.1 5.0 -3.1 13.6 74 84 A L - 0 0 33 -48,-0.7 2,-0.2 -2,-0.1 54,-0.2 -0.410 42.7-171.0 -68.6 141.0 2.4 -0.4 12.7 75 85 A L - 0 0 18 1,-0.2 52,-0.2 52,-0.1 3,-0.1 -0.725 19.5-103.8-124.6 174.6 -0.8 -0.4 14.8 76 86 A G - 0 0 2 50,-2.8 -1,-0.2 -2,-0.2 52,-0.1 0.047 59.6 -43.0 -85.7-162.6 -4.1 1.5 14.7 77 87 A P - 0 0 6 0, 0.0 49,-2.5 0, 0.0 -1,-0.2 -0.200 59.4-112.0 -63.4 153.4 -5.5 4.4 16.7 78 88 A S B > -E 125 0B 7 47,-0.3 4,-2.6 1,-0.1 47,-0.3 -0.369 28.9-109.3 -80.5 164.4 -5.1 4.6 20.5 79 89 A L H > S+ 0 0 0 45,-2.4 4,-1.8 42,-1.2 43,-0.2 0.780 122.5 56.3 -67.7 -24.4 -8.1 4.3 22.8 80 90 A E H > S+ 0 0 28 41,-0.7 4,-2.2 44,-0.3 -1,-0.2 0.913 108.8 46.9 -72.0 -39.3 -7.8 8.0 23.5 81 91 A D H > S+ 0 0 48 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.954 114.4 45.5 -63.1 -51.5 -8.0 8.7 19.8 82 92 A L H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.838 109.5 56.9 -61.1 -32.7 -11.0 6.4 19.3 83 93 A F H <>S+ 0 0 0 -4,-1.8 5,-2.9 -5,-0.2 6,-0.5 0.946 108.9 46.2 -63.0 -46.8 -12.5 8.0 22.4 84 94 A N H ><5S+ 0 0 70 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.919 110.6 52.1 -60.2 -46.5 -12.2 11.4 20.7 85 95 A F H 3<5S+ 0 0 33 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.804 107.0 54.2 -62.3 -28.9 -13.7 10.0 17.5 86 96 A C T 3<5S- 0 0 18 -4,-1.7 3,-0.3 -5,-0.2 -1,-0.3 0.104 126.8 -99.7 -93.8 24.2 -16.6 8.6 19.4 87 97 A S T < 5 - 0 0 106 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.775 67.0 -70.8 65.7 29.7 -17.3 12.0 20.9 88 98 A R S - 0 0 42 -2,-0.3 4,-2.0 1,-0.1 3,-0.4 -0.404 33.6-107.3 -74.1 156.9 -21.4 3.0 25.1 92 102 A L H > S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.872 119.7 55.7 -53.3 -41.6 -21.6 0.5 28.0 93 103 A K H > S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.913 107.3 48.8 -60.1 -43.3 -21.1 -2.4 25.6 94 104 A T H > S+ 0 0 0 -3,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.906 109.5 51.3 -64.8 -41.2 -17.9 -1.0 24.2 95 105 A V H X S+ 0 0 0 -4,-2.0 4,-3.5 1,-0.2 -2,-0.2 0.948 112.1 48.0 -60.7 -45.6 -16.4 -0.4 27.7 96 106 A L H X S+ 0 0 4 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.902 110.9 49.6 -62.3 -41.0 -17.2 -4.0 28.6 97 107 A L H X S+ 0 0 13 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.895 115.7 45.4 -64.6 -36.6 -15.7 -5.3 25.4 98 108 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 3,-0.2 0.928 108.9 54.5 -71.2 -44.9 -12.6 -3.2 26.2 99 109 A A H X S+ 0 0 0 -4,-3.5 4,-2.3 1,-0.2 5,-0.3 0.868 103.4 56.5 -57.2 -40.5 -12.4 -4.2 29.8 100 110 A D H X S+ 0 0 44 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.918 113.9 38.6 -60.1 -43.1 -12.4 -7.9 29.0 101 111 A Q H X S+ 0 0 22 -4,-1.1 4,-2.3 -3,-0.2 -2,-0.2 0.835 114.1 53.3 -76.0 -35.0 -9.3 -7.5 26.8 102 112 A M H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.898 106.5 51.5 -69.4 -41.3 -7.5 -4.9 28.9 103 113 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.933 112.4 49.4 -59.6 -42.4 -7.7 -7.0 32.1 104 114 A S H X S+ 0 0 34 -4,-1.1 4,-2.3 -5,-0.3 -2,-0.2 0.895 108.7 50.1 -63.8 -42.9 -6.2 -9.8 30.0 105 115 A R H X S+ 0 0 13 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.941 113.8 46.3 -61.7 -46.5 -3.4 -7.7 28.6 106 116 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.923 110.4 53.1 -61.6 -43.5 -2.4 -6.6 32.1 107 117 A E H X S+ 0 0 57 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.898 108.3 51.1 -60.3 -38.7 -2.7 -10.2 33.4 108 118 A Y H X S+ 0 0 46 -4,-2.3 4,-1.2 2,-0.2 -1,-0.2 0.933 108.1 50.0 -64.2 -47.2 -0.3 -11.3 30.7 109 119 A I H <>S+ 0 0 0 -4,-2.1 5,-2.0 1,-0.2 3,-0.3 0.885 112.9 49.2 -58.1 -37.4 2.3 -8.7 31.5 110 120 A H H ><5S+ 0 0 1 -4,-2.2 3,-2.4 1,-0.2 -2,-0.2 0.910 103.7 58.3 -69.4 -39.7 2.0 -9.8 35.1 111 121 A S H 3<5S+ 0 0 56 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.754 103.6 55.4 -61.4 -21.8 2.4 -13.4 34.2 112 122 A K T 3<5S- 0 0 83 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.230 124.5-104.0 -95.4 13.1 5.7 -12.4 32.7 113 123 A N T < 5S+ 0 0 23 -3,-2.4 33,-2.6 1,-0.2 34,-0.8 0.540 84.5 105.7 79.7 11.0 6.9 -10.9 36.0 114 124 A F E < -G 145 0C 14 -5,-2.0 2,-0.4 31,-0.3 31,-0.2 -0.845 54.5-148.0-122.2 158.2 6.5 -7.2 35.1 115 125 A I E -G 144 0C 0 29,-2.6 29,-1.9 -2,-0.3 67,-0.1 -0.911 13.0-145.2-116.5 147.9 4.1 -4.4 36.0 116 126 A H - 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0 0 39 -2,-0.3 4,-0.7 -49,-0.1 3,-0.7 -0.920 47.5-136.6-111.6 132.3 0.4 9.8 34.7 167 177 A A G >4 S+ 0 0 6 -2,-0.5 3,-0.8 1,-0.2 -1,-0.1 0.828 94.6 67.6 -54.4 -40.1 -1.5 11.4 37.6 168 178 A R G 34 S+ 0 0 80 1,-0.2 -1,-0.2 -3,-0.1 35,-0.1 0.895 114.9 27.3 -51.5 -44.1 -5.0 11.2 36.2 169 179 A Y G <4 S+ 0 0 10 -3,-0.7 -1,-0.2 -50,-0.0 22,-0.2 0.406 91.4 125.8-102.4 3.8 -5.0 7.4 36.3 170 180 A A << - 0 0 6 -3,-0.8 2,-0.1 -4,-0.7 -5,-0.1 -0.242 63.7-109.3 -62.3 149.8 -2.6 6.7 39.2 171 181 A S > - 0 0 0 1,-0.1 4,-1.8 13,-0.0 3,-0.4 -0.372 26.2-111.7 -75.1 157.8 -3.8 4.6 42.1 172 182 A I H > S+ 0 0 21 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.905 119.3 53.0 -58.4 -39.3 -4.4 6.2 45.5 173 183 A N H 4>S+ 0 0 40 1,-0.2 5,-2.4 2,-0.2 -1,-0.2 0.836 103.2 55.9 -68.0 -29.4 -1.4 4.3 46.9 174 184 A T H >45S+ 0 0 6 -3,-0.4 3,-1.9 1,-0.2 -1,-0.2 0.931 106.6 50.4 -65.7 -43.4 0.9 5.6 44.1 175 185 A H H 3<5S+ 0 0 29 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.860 106.5 57.6 -59.7 -34.4 -0.1 9.2 45.1 176 186 A L T 3<5S- 0 0 89 -4,-1.5 -16,-0.4 -5,-0.2 -1,-0.3 0.236 121.9-107.5 -83.2 15.3 0.8 8.2 48.7 177 187 A G T < 5 + 0 0 7 -3,-1.9 -16,-2.9 1,-0.2 2,-0.3 0.581 69.2 145.9 72.5 13.7 4.3 7.2 47.7 178 188 A I < - 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0 0 74 0, 0.0 4,-2.6 0, 0.0 3,-1.3 -0.339 23.0-115.8 -68.5 155.0 18.6 3.5 -32.9 512 237 B I H 3> S+ 0 0 26 1,-0.3 4,-2.9 2,-0.2 5,-0.1 0.846 115.7 56.9 -57.8 -35.6 17.2 0.6 -30.9 513 238 B E H 34 S+ 0 0 159 1,-0.2 -1,-0.3 2,-0.2 11,-0.1 0.698 111.3 44.9 -70.1 -18.5 20.3 -1.6 -31.6 514 239 B V H X4 S+ 0 0 68 -3,-1.3 3,-1.2 2,-0.1 -2,-0.2 0.852 113.5 48.5 -88.2 -43.4 22.4 1.2 -30.1 515 240 B L H 3< S+ 0 0 13 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.916 116.8 42.3 -62.2 -44.3 20.0 1.7 -27.1 516 241 B C T >< S+ 0 0 7 -4,-2.9 3,-1.6 -5,-0.2 -1,-0.3 0.206 83.5 142.8 -90.0 17.2 19.9 -2.0 -26.4 517 242 B K T < + 0 0 144 -3,-1.2 -3,-0.1 1,-0.2 -4,-0.0 -0.360 67.2 21.2 -58.0 128.5 23.7 -2.4 -27.0 518 243 B G T 3 S+ 0 0 73 1,-0.3 -1,-0.2 -2,-0.1 -2,-0.1 0.516 106.6 86.8 92.2 4.7 25.1 -4.9 -24.5 519 244 B Y S < S- 0 0 82 -3,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.894 91.6 -63.8-132.8 162.0 21.9 -6.8 -23.5 520 245 B P > - 0 0 32 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.075 47.0-120.2 -43.5 142.7 20.1 -9.8 -25.0 521 246 B S T >> S+ 0 0 78 1,-0.3 4,-2.6 2,-0.2 3,-0.8 0.721 103.7 81.9 -61.2 -21.0 18.7 -9.1 -28.5 522 247 B E H 3> S+ 0 0 18 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.864 85.9 55.3 -52.1 -41.0 15.2 -9.8 -27.1 523 248 B F H <> S+ 0 0 3 -3,-1.4 4,-1.9 1,-0.2 -1,-0.3 0.864 110.7 45.3 -63.9 -33.1 15.0 -6.3 -25.7 524 249 B A H <> S+ 0 0 14 -3,-0.8 4,-2.5 -4,-0.5 -2,-0.2 0.888 111.7 50.9 -75.7 -41.0 15.7 -4.9 -29.2 525 250 B T H X S+ 0 0 49 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.900 109.9 52.5 -63.6 -38.5 13.3 -7.3 -30.9 526 251 B Y H X S+ 0 0 1 -4,-2.6 4,-2.2 -5,-0.2 5,-0.2 0.984 111.3 43.7 -60.0 -60.0 10.6 -6.2 -28.4 527 252 B L H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.892 114.0 50.9 -55.2 -42.2 11.0 -2.5 -29.0 528 253 B N H X S+ 0 0 74 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.933 107.9 53.5 -61.4 -43.8 11.1 -3.0 -32.7 529 254 B F H X S+ 0 0 54 -4,-2.4 4,-0.7 1,-0.2 3,-0.3 0.897 110.5 46.2 -57.1 -43.6 8.0 -5.1 -32.6 530 255 B C H >< S+ 0 0 1 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.921 109.9 53.7 -65.9 -42.6 6.1 -2.3 -30.8 531 256 B R H 3< S+ 0 0 79 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.752 106.7 54.6 -64.0 -21.8 7.4 0.4 -33.1 532 257 B S H 3< S+ 0 0 93 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.652 82.7 110.8 -86.5 -17.8 6.1 -1.7 -36.1 533 258 B L << - 0 0 14 -3,-1.0 2,-0.1 -4,-0.7 -3,-0.0 -0.304 68.4-125.5 -61.4 137.1 2.5 -1.9 -34.7 534 259 B R > - 0 0 178 1,-0.1 3,-1.0 4,-0.1 -66,-0.2 -0.391 33.3 -98.5 -75.9 165.3 -0.2 0.0 -36.7 535 260 B F T 3 S+ 0 0 22 1,-0.2 -67,-0.3 -2,-0.1 -68,-0.3 0.887 121.4 30.1 -52.0 -48.1 -2.3 2.5 -34.7 536 261 B D T 3 S+ 0 0 87 -70,-0.1 -1,-0.2 -69,-0.1 -3,-0.0 0.366 90.2 129.9 -99.3 8.6 -5.3 0.1 -34.3 537 262 B D < - 0 0 39 -3,-1.0 -69,-0.2 1,-0.1 -70,-0.2 -0.265 59.2-128.0 -62.6 145.6 -3.4 -3.2 -34.3 538 263 B K - 0 0 132 -71,-0.1 -1,-0.1 -70,-0.0 -2,-0.1 -0.867 35.7-121.3 -93.0 117.9 -4.0 -5.7 -31.5 539 264 B P - 0 0 3 0, 0.0 2,-1.6 0, 0.0 3,-0.2 -0.220 11.4-120.5 -60.9 148.7 -0.5 -6.5 -30.1 540 265 B D > + 0 0 85 1,-0.2 4,-2.0 2,-0.1 3,-0.5 -0.623 40.9 172.2 -89.8 77.4 0.7 -10.1 -30.1 541 266 B Y H > S+ 0 0 6 -2,-1.6 4,-3.0 1,-0.2 -1,-0.2 0.846 72.3 54.9 -55.1 -43.8 1.2 -10.3 -26.3 542 267 B S H > S+ 0 0 61 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.863 107.1 51.1 -61.3 -37.0 1.9 -14.0 -26.2 543 268 B Y H > S+ 0 0 88 -3,-0.5 4,-2.4 2,-0.2 -2,-0.2 0.963 111.7 47.5 -63.2 -51.7 4.8 -13.5 -28.8 544 269 B L H X S+ 0 0 0 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.922 115.1 44.6 -56.6 -48.4 6.2 -10.7 -26.6 545 270 B R H X S+ 0 0 22 -4,-3.0 4,-2.5 1,-0.2 3,-0.3 0.941 113.5 49.6 -62.4 -47.3 5.9 -12.8 -23.4 546 271 B Q H X S+ 0 0 78 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.830 103.4 62.6 -60.0 -33.4 7.3 -16.0 -25.0 547 272 B L H X S+ 0 0 25 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.2 0.951 112.5 34.7 -58.2 -48.7 10.2 -13.9 -26.4 548 273 B F H X S+ 0 0 3 -4,-1.4 4,-2.7 -3,-0.3 -2,-0.2 0.832 115.5 56.4 -76.1 -33.0 11.3 -13.1 -22.9 549 274 B R H X S+ 0 0 88 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.907 106.1 50.6 -65.3 -41.1 10.3 -16.5 -21.4 550 275 B N H X S+ 0 0 88 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.906 112.3 46.7 -63.1 -40.7 12.5 -18.3 -23.9 551 276 B L H X S+ 0 0 4 -4,-1.3 4,-2.4 -5,-0.3 -2,-0.2 0.954 108.6 57.0 -62.4 -49.9 15.5 -16.1 -23.1 552 277 B F H <>S+ 0 0 7 -4,-2.7 5,-2.0 1,-0.2 -2,-0.2 0.896 112.3 40.4 -46.2 -51.3 14.7 -16.7 -19.4 553 278 B H H ><5S+ 0 0 118 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.836 109.9 56.3 -72.4 -34.6 15.0 -20.4 -19.8 554 279 B R H 3<5S+ 0 0 155 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.850 106.3 54.3 -65.2 -30.2 18.0 -20.4 -22.1 555 280 B Q T 3<5S- 0 0 99 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.527 116.8-120.2 -77.7 -7.9 19.6 -18.4 -19.3 556 281 B G T < 5 + 0 0 64 -3,-1.3 -3,-0.2 1,-0.2 2,-0.2 0.669 58.3 152.9 77.9 18.1 18.8 -21.2 -16.9 557 282 B F < - 0 0 49 -5,-2.0 2,-0.4 1,-0.0 -1,-0.2 -0.499 38.6-134.8 -81.8 150.1 16.7 -19.1 -14.5 558 283 B S - 0 0 70 -2,-0.2 2,-2.3 4,-0.1 4,-0.3 -0.880 16.4-125.2-105.4 135.9 13.9 -20.6 -12.5 559 284 B Y + 0 0 74 -2,-0.4 -6,-0.0 1,-0.2 -2,-0.0 -0.505 65.7 131.6 -78.7 77.5 10.5 -18.9 -12.3 560 285 B D S S- 0 0 67 -2,-2.3 -1,-0.2 2,-0.1 3,-0.1 0.304 72.4-118.6-112.1 5.2 10.7 -18.8 -8.5 561 286 B Y + 0 0 87 1,-0.2 2,-1.1 -3,-0.2 -2,-0.1 0.783 61.9 148.5 60.2 28.7 9.7 -15.1 -7.9 562 287 B V - 0 0 54 -4,-0.3 -1,-0.2 3,-0.0 2,-0.1 -0.803 26.4-173.4 -97.2 97.0 13.0 -14.5 -6.2 563 288 B F > - 0 0 0 -2,-1.1 3,-2.1 -3,-0.1 4,-0.4 -0.460 38.8-101.2 -84.6 161.1 13.7 -10.9 -7.1 564 289 B D G > S+ 0 0 25 1,-0.3 3,-2.5 2,-0.2 -1,-0.1 0.906 124.3 53.2 -48.7 -51.4 16.9 -9.1 -6.3 565 290 B W G 3 S+ 0 0 31 1,-0.3 -1,-0.3 2,-0.1 -543,-0.0 0.647 101.9 63.5 -61.7 -12.6 15.5 -7.3 -3.3 566 291 B N G < 0 0 73 -3,-2.1 -1,-0.3 0, 0.0 -2,-0.2 0.531 360.0 360.0 -85.8 -10.8 14.4 -10.7 -2.1 567 292 B M < 0 0 159 -3,-2.5 -2,-0.1 -4,-0.4 -3,-0.1 0.512 360.0 360.0 -96.2 360.0 18.0 -11.8 -1.9