==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-APR-05 2BR1 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.FOLOPPE,L.M.FISHER,R.HOWES,P.KIERSTAN,A.POTTER, . 271 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14395.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 17.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 21 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 1 0 1 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 1 1 0 1 2 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 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 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 2 A A 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -9.6 -0.3 8.4 -12.7 2 3 A V > - 0 0 95 1,-0.1 3,-1.3 2,-0.0 27,-0.1 -0.620 360.0-125.2 -73.1 117.5 3.4 7.4 -13.3 3 4 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.526 91.7 20.1 -41.3 -33.0 3.2 3.8 -14.6 4 5 A F T > S+ 0 0 99 1,-0.1 3,-2.1 2,-0.1 24,-0.3 0.320 78.6 114.5-128.0 10.8 5.5 1.8 -12.2 5 6 A V T < S+ 0 0 50 -3,-1.3 25,-0.1 1,-0.3 -1,-0.1 0.576 72.7 64.3 -69.5 -10.6 6.0 3.8 -8.9 6 7 A E T 3 S+ 0 0 170 -3,-0.1 2,-0.5 21,-0.1 -1,-0.3 0.391 85.3 101.3 -86.5 1.1 4.1 1.1 -6.8 7 8 A D < + 0 0 72 -3,-2.1 21,-2.6 2,-0.0 22,-0.4 -0.818 48.0 179.0 -98.0 130.1 7.0 -1.4 -7.7 8 9 A W E -A 27 0A 87 -2,-0.5 2,-0.4 19,-0.3 19,-0.2 -0.946 19.7-142.3-125.9 136.3 9.8 -2.2 -5.2 9 10 A D E -A 26 0A 95 17,-2.8 17,-2.2 -2,-0.4 2,-0.8 -0.826 18.5-131.3 -95.0 142.3 12.7 -4.6 -5.6 10 11 A L E +A 25 0A 92 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.855 32.3 176.5 -97.8 108.5 13.7 -6.5 -2.6 11 12 A V E - 0 0 77 13,-2.7 2,-0.3 -2,-0.8 -1,-0.2 0.701 51.5 -19.5 -96.8 -29.6 17.4 -5.9 -2.6 12 13 A Q E -A 24 0A 110 12,-0.9 12,-2.7 3,-0.0 2,-0.5 -0.961 62.9 -96.3-169.7 163.7 18.8 -7.6 0.5 13 14 A T E -A 23 0A 60 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.780 24.1-167.5 -84.6 124.8 17.9 -9.0 3.9 14 15 A L E - 0 0 66 8,-3.4 2,-0.3 -2,-0.5 9,-0.2 0.867 63.6 -56.0 -76.7 -40.6 18.7 -6.4 6.6 15 16 A G E -A 22 0A 28 7,-1.4 7,-2.8 -3,-0.1 2,-0.4 -0.973 51.1 -87.4 178.1 178.5 18.3 -9.1 9.3 16 17 A E E -A 21 0A 146 -2,-0.3 5,-0.3 5,-0.2 2,-0.2 -0.871 34.3-177.1-106.3 133.7 16.3 -11.8 10.9 17 18 A G - 0 0 28 3,-2.1 5,-0.0 -2,-0.4 -2,-0.0 -0.591 43.9 -99.6-110.4-177.5 13.8 -11.2 13.8 18 19 A A S S+ 0 0 74 -2,-0.2 -1,-0.1 1,-0.2 3,-0.0 0.965 124.5 49.3 -67.8 -57.1 11.7 -13.6 15.8 19 20 A Y S S- 0 0 65 20,-0.1 21,-1.8 -3,-0.0 -1,-0.2 0.821 131.8 -77.7 -35.6 -50.6 8.6 -12.9 13.6 20 21 A G E - B 0 39A 6 19,-0.2 -3,-2.1 21,-0.0 2,-0.3 -0.638 67.7 -50.0 175.3-116.8 10.6 -13.3 10.4 21 22 A E E -AB 16 38A 53 17,-1.0 17,-3.1 -5,-0.3 2,-0.4 -0.913 33.3-125.6-145.9 172.5 13.0 -11.0 8.6 22 23 A V E -AB 15 37A 42 -7,-2.8 -8,-3.4 -2,-0.3 -7,-1.4 -0.991 24.4-166.3-126.6 129.2 13.5 -7.5 7.3 23 24 A Q E -AB 13 36A 42 13,-2.1 13,-2.6 -2,-0.4 2,-0.6 -0.867 22.9-122.1-116.5 142.8 14.4 -6.7 3.7 24 25 A L E -AB 12 35A 13 -12,-2.7 -13,-2.7 -2,-0.4 -12,-0.9 -0.744 32.2-166.2 -76.6 119.3 15.6 -3.5 2.1 25 26 A A E -AB 10 34A 1 9,-3.2 9,-2.6 -2,-0.6 2,-0.4 -0.924 3.8-163.6-110.9 143.8 13.2 -2.6 -0.7 26 27 A V E -AB 9 33A 33 -17,-2.2 -17,-2.8 -2,-0.4 2,-0.2 -0.990 24.6-115.4-130.9 128.3 14.0 0.0 -3.4 27 28 A N E > -A 8 0A 1 5,-2.8 4,-1.7 -2,-0.4 -19,-0.3 -0.467 16.7-142.2 -63.7 127.8 11.5 1.8 -5.6 28 29 A R T 4 S+ 0 0 120 -21,-2.6 -1,-0.1 -24,-0.3 -20,-0.1 0.807 98.8 30.3 -61.2 -35.2 12.1 0.9 -9.3 29 30 A V T 4 S+ 0 0 61 -22,-0.4 -1,-0.2 -25,-0.2 -24,-0.1 0.897 132.3 26.9 -87.8 -50.4 11.2 4.4 -10.4 30 31 A T T 4 S- 0 0 58 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.697 86.9-135.0 -94.2 -21.8 12.3 6.7 -7.6 31 32 A E < + 0 0 156 -4,-1.7 2,-0.1 1,-0.3 -3,-0.1 0.555 49.5 155.5 68.7 14.9 15.1 4.7 -6.0 32 33 A E - 0 0 116 -6,-0.1 -5,-2.8 1,-0.0 2,-0.3 -0.453 34.2-140.9 -63.8 138.4 13.6 5.5 -2.6 33 34 A A E +B 26 0A 41 -7,-0.2 50,-0.5 -2,-0.1 2,-0.3 -0.820 24.7 171.1-106.8 145.5 14.5 2.8 -0.0 34 35 A V E -B 25 0A 13 -9,-2.6 -9,-3.2 -2,-0.3 2,-0.4 -0.972 31.0-119.4-145.3 153.0 12.2 1.4 2.7 35 36 A A E -BC 24 81A 10 46,-2.4 46,-2.7 -2,-0.3 2,-0.6 -0.776 21.2-154.3 -93.1 141.2 12.5 -1.5 5.2 36 37 A V E -BC 23 80A 6 -13,-2.6 -13,-2.1 -2,-0.4 2,-0.6 -0.942 3.4-155.6-120.9 107.1 9.9 -4.2 4.9 37 38 A K E -BC 22 79A 15 42,-2.6 42,-1.6 -2,-0.6 2,-0.5 -0.765 10.7-156.3 -88.3 119.3 9.4 -6.1 8.1 38 39 A I E -BC 21 78A 29 -17,-3.1 -17,-1.0 -2,-0.6 2,-0.6 -0.868 7.2-168.2-103.6 122.8 8.0 -9.5 7.3 39 40 A V E -BC 20 77A 3 38,-2.0 38,-1.9 -2,-0.5 2,-0.7 -0.916 14.4-148.2-119.7 100.9 6.0 -11.3 10.1 40 41 A D E - C 0 76A 69 -21,-1.8 3,-0.2 -2,-0.6 36,-0.2 -0.628 14.5-170.1 -66.0 109.2 5.2 -14.9 9.5 41 42 A M S S+ 0 0 63 34,-1.5 2,-1.1 -2,-0.7 -1,-0.2 0.730 79.1 62.1 -83.4 -28.1 1.9 -15.1 11.4 42 43 A K 0 0 171 33,-0.4 -1,-0.3 3,-0.1 -2,-0.1 -0.610 360.0 360.0 -89.0 67.2 1.6 -18.9 11.3 43 44 A R 0 0 175 -2,-1.1 0, 0.0 -3,-0.2 0, 0.0 -0.824 360.0 360.0-169.6 360.0 4.8 -19.1 13.4 44 ! 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 45 48 A C > 0 0 72 0, 0.0 4,-1.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 156.0 1.1 -14.4 16.3 46 49 A P H > + 0 0 82 0, 0.0 4,-1.6 0, 0.0 5,-0.2 0.786 360.0 59.3 -66.3 -30.7 -1.9 -12.2 15.3 47 50 A E H > S+ 0 0 128 2,-0.2 4,-1.2 3,-0.1 5,-0.2 0.910 106.0 47.5 -61.7 -47.8 -2.1 -10.3 18.7 48 51 A N H >> S+ 0 0 37 -3,-0.2 4,-2.2 1,-0.2 3,-0.5 0.980 115.4 41.1 -57.7 -61.8 1.4 -8.9 18.5 49 52 A I H 3X S+ 0 0 2 -4,-1.4 4,-2.4 1,-0.2 5,-0.2 0.829 109.2 57.5 -65.9 -36.6 1.4 -7.6 15.0 50 53 A K H 3X S+ 0 0 152 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.874 113.3 40.3 -60.1 -40.0 -2.2 -6.1 15.0 51 54 A K H < S+ 0 0 4 -4,-2.9 3,-1.1 1,-0.2 4,-0.5 0.937 109.0 56.3 -66.0 -41.5 0.5 1.8 17.5 56 59 A N H >< S+ 0 0 6 -4,-2.3 3,-1.3 1,-0.3 11,-0.3 0.852 100.6 58.8 -58.7 -35.8 2.7 2.6 14.5 57 60 A K H 3< S+ 0 0 125 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.729 102.1 54.9 -67.2 -24.7 -0.2 4.5 12.9 58 61 A M T << S+ 0 0 88 -3,-1.1 2,-0.4 -4,-0.8 -1,-0.3 0.641 93.0 96.0 -74.5 -17.1 -0.3 6.8 15.9 59 62 A L < + 0 0 15 -3,-1.3 8,-0.4 -4,-0.5 2,-0.2 -0.643 32.6 153.8 -98.8 132.6 3.4 7.8 15.6 60 63 A N + 0 0 123 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.733 27.5 121.8-151.0 97.3 5.0 10.8 14.0 61 64 A H > - 0 0 32 3,-0.4 3,-1.6 -2,-0.2 53,-0.0 -0.985 62.2-122.1-158.7 144.0 8.3 11.9 15.2 62 65 A E T 3 S+ 0 0 130 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.603 112.9 48.0 -63.2 -16.0 11.8 12.5 13.9 63 66 A N T 3 S+ 0 0 13 50,-0.1 80,-2.5 79,-0.1 2,-0.4 -0.007 100.4 77.0-115.2 27.1 13.4 10.1 16.5 64 67 A V B < S-e 143 0B 2 -3,-1.6 -3,-0.4 78,-0.3 80,-0.2 -0.996 95.2-102.4-133.2 128.0 10.9 7.2 15.9 65 68 A V - 0 0 7 78,-2.7 -6,-0.1 -2,-0.4 -2,-0.1 -0.345 46.0-117.8 -50.7 118.5 11.1 5.0 12.9 66 69 A K - 0 0 101 -2,-0.1 16,-2.5 -4,-0.1 2,-0.6 -0.350 18.2-139.9 -66.8 137.8 8.4 6.2 10.5 67 70 A F E +D 81 0A 28 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.915 23.4 173.9-100.7 119.6 5.5 3.9 9.5 68 71 A Y E - 0 0 111 12,-3.0 2,-0.3 -2,-0.6 13,-0.2 0.772 53.9 -72.6 -96.6 -34.8 4.5 4.1 5.9 69 72 A G E -D 80 0A 13 11,-1.4 11,-3.1 2,-0.0 -1,-0.3 -0.991 36.5-114.7 169.8-166.8 2.0 1.2 5.7 70 73 A H E -D 79 0A 71 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.987 9.7-161.8-158.2 151.8 1.1 -2.5 5.8 71 74 A R E -D 78 0A 103 7,-1.0 7,-1.9 -2,-0.3 -2,-0.0 -0.990 15.6-147.7-137.6 146.4 -0.4 -5.3 3.6 72 75 A R > + 0 0 166 -2,-0.3 4,-0.6 5,-0.2 -1,-0.1 0.682 24.4 175.1 -86.4 -22.3 -1.9 -8.7 4.5 73 76 A E T >4 - 0 0 105 2,-0.1 2,-0.6 1,-0.1 3,-0.5 0.590 66.3 -59.5 9.2 61.9 -0.9 -10.7 1.3 74 77 A G T 34 S- 0 0 69 1,-0.2 -1,-0.1 0, 0.0 0, 0.0 -0.770 115.8 -11.9 93.0-118.2 -2.1 -14.0 2.6 75 78 A N T 34 S+ 0 0 102 -2,-0.6 -34,-1.5 2,-0.0 2,-0.4 0.251 119.3 85.9-101.0 6.0 -0.6 -15.4 5.8 76 79 A I E << -C 40 0A 58 -4,-0.6 2,-0.4 -3,-0.5 -36,-0.2 -0.919 64.6-149.9-112.5 132.8 2.2 -12.8 5.8 77 80 A Q E -C 39 0A 19 -38,-1.9 -38,-2.0 -2,-0.4 2,-0.4 -0.823 10.9-157.8 -98.1 142.4 2.0 -9.3 7.3 78 81 A Y E -CD 38 71A 46 -7,-1.9 -7,-1.0 -2,-0.4 2,-0.4 -0.972 7.1-170.8-118.3 132.2 4.1 -6.6 5.7 79 82 A L E -CD 37 70A 0 -42,-1.6 -42,-2.6 -2,-0.4 2,-0.5 -0.999 11.5-152.2-121.0 127.0 5.1 -3.4 7.6 80 83 A F E +CD 36 69A 42 -11,-3.1 -12,-3.0 -2,-0.4 -11,-1.4 -0.902 27.6 169.8-104.4 124.2 6.7 -0.7 5.5 81 84 A L E -CD 35 67A 23 -46,-2.7 -46,-2.4 -2,-0.5 -14,-0.2 -0.873 40.8 -77.3-136.6 157.2 9.0 1.4 7.6 82 85 A E - 0 0 28 -16,-2.5 2,-0.5 -2,-0.3 -48,-0.1 -0.350 49.0-123.9 -56.7 128.5 11.7 4.1 7.4 83 86 A Y - 0 0 68 -50,-0.5 2,-0.8 -2,-0.1 -1,-0.1 -0.657 20.1-162.9 -79.6 126.5 15.0 2.7 6.3 84 87 A C > - 0 0 11 -2,-0.5 3,-1.7 1,-0.1 51,-0.3 -0.844 5.9-174.9-115.9 96.4 17.7 3.5 8.8 85 88 A S T 3 S+ 0 0 56 -2,-0.8 51,-0.2 1,-0.3 -1,-0.1 0.678 74.8 69.8 -74.1 -21.7 20.9 2.9 6.9 86 89 A G T 3 S- 0 0 32 49,-1.8 -1,-0.3 1,-0.2 50,-0.2 0.571 92.8-150.3 -67.7 -11.7 23.2 3.4 9.8 87 90 A G E < -F 135 0B 30 -3,-1.7 48,-1.8 48,-0.7 2,-0.2 -0.332 43.5 -7.8 76.3-157.3 22.0 0.2 11.4 88 91 A E E > -F 134 0B 67 46,-0.2 3,-1.0 1,-0.1 4,-0.4 -0.532 47.9-136.5 -77.7 140.4 21.8 -0.5 15.2 89 92 A L G > S+ 0 0 0 44,-3.2 3,-1.9 41,-0.9 4,-0.4 0.819 104.4 74.1 -57.5 -32.1 23.2 1.8 17.9 90 93 A F G > S+ 0 0 93 40,-1.3 3,-1.6 43,-0.3 -1,-0.2 0.890 90.7 54.4 -47.0 -44.5 24.4 -1.6 19.3 91 94 A D G < S+ 0 0 117 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.615 98.9 61.9 -74.2 -9.4 27.1 -1.7 16.6 92 95 A R G < S+ 0 0 90 -3,-1.9 2,-0.7 -4,-0.4 -1,-0.3 0.471 85.6 90.3 -87.8 -2.7 28.4 1.8 17.5 93 96 A I S < S- 0 0 24 -3,-1.6 6,-0.2 -4,-0.4 105,-0.1 -0.836 71.4-146.8 -98.9 112.9 29.3 0.5 21.0 94 97 A E B >> -H 98 0C 109 4,-2.6 4,-2.7 -2,-0.7 3,-2.1 -0.618 32.8-104.5 -77.8 125.3 32.9 -0.9 21.2 95 98 A P T 34 S+ 0 0 105 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.265 101.4 1.4 -53.8 134.4 33.0 -3.8 23.7 96 99 A D T 34 S+ 0 0 99 105,-2.6 105,-0.2 1,-0.2 106,-0.1 0.292 134.1 57.0 69.0 -5.8 34.6 -2.7 26.9 97 100 A I T <4 S- 0 0 92 -3,-2.1 2,-0.6 104,-0.2 104,-0.3 0.759 76.4-162.9-116.0 -48.6 35.1 0.9 25.7 98 101 A G B < -H 94 0C 2 -4,-2.7 -4,-2.6 102,-0.3 101,-0.2 -0.898 39.4 -68.1 98.9-124.3 31.8 2.4 24.6 99 102 A M - 0 0 22 99,-1.2 -6,-0.1 -2,-0.6 2,-0.1 -0.940 63.6 -59.4-158.4 168.0 32.0 5.4 22.4 100 103 A P >> - 0 0 80 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.376 49.9-123.8 -59.1 133.6 33.2 9.1 22.7 101 104 A E H 3> S+ 0 0 48 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.788 109.3 57.1 -52.8 -37.9 31.2 10.9 25.4 102 105 A P H 3> S+ 0 0 38 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.875 109.2 46.4 -63.1 -36.4 30.0 13.6 23.0 103 106 A D H <> S+ 0 0 40 -3,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.911 112.3 50.6 -67.5 -44.5 28.5 11.0 20.7 104 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.916 110.4 50.2 -58.2 -43.7 26.9 9.2 23.7 105 108 A Q H X S+ 0 0 12 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.920 110.7 48.1 -62.8 -44.9 25.4 12.5 24.8 106 109 A R H X S+ 0 0 54 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.875 113.0 47.7 -62.7 -41.5 23.9 13.4 21.4 107 110 A F H X S+ 0 0 2 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.891 112.0 50.9 -66.6 -41.6 22.4 9.9 21.1 108 111 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.896 108.0 52.5 -63.3 -39.9 21.0 10.2 24.6 109 112 A H H X S+ 0 0 56 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.925 112.7 44.6 -55.7 -44.8 19.5 13.7 23.8 110 113 A Q H X S+ 0 0 27 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.865 110.5 54.5 -75.1 -36.2 17.7 12.2 20.8 111 114 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.948 109.7 47.5 -61.4 -47.3 16.6 9.1 22.8 112 115 A M H X S+ 0 0 0 -4,-2.7 4,-3.4 1,-0.2 5,-0.3 0.921 108.9 54.4 -61.8 -40.6 15.0 11.4 25.3 113 116 A A H X S+ 0 0 36 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.928 112.3 43.8 -61.1 -39.8 13.3 13.4 22.6 114 117 A G H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.921 115.3 47.6 -67.3 -44.0 11.8 10.2 21.2 115 118 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.914 109.2 53.4 -65.8 -43.3 10.8 8.8 24.6 116 119 A V H X S+ 0 0 54 -4,-3.4 4,-2.1 -5,-0.2 -1,-0.2 0.904 109.4 51.5 -53.1 -44.8 9.2 12.2 25.6 117 120 A Y H X S+ 0 0 52 -4,-1.7 4,-1.6 -5,-0.3 -2,-0.2 0.963 111.4 45.1 -58.5 -51.1 7.2 12.0 22.4 118 121 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.7 1,-0.3 3,-0.6 0.937 114.6 46.9 -60.8 -49.7 5.9 8.5 23.1 119 122 A H H ><5S+ 0 0 8 -4,-2.7 3,-1.3 1,-0.2 -1,-0.3 0.847 106.2 60.2 -61.8 -36.5 5.1 9.2 26.7 120 123 A G H 3<5S+ 0 0 58 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.831 109.5 42.9 -62.6 -31.6 3.3 12.4 25.6 121 124 A I T <<5S- 0 0 58 -4,-1.6 -1,-0.3 -3,-0.6 -2,-0.2 0.309 123.7-105.0 -96.7 10.4 0.9 10.4 23.5 122 125 A G T < 5S+ 0 0 1 -3,-1.3 30,-2.8 1,-0.3 31,-1.2 0.649 77.1 130.4 83.9 18.2 0.5 7.7 26.2 123 126 A I E < -I 151 0D 0 -5,-2.7 2,-0.5 28,-0.2 -1,-0.3 -0.877 38.9-162.9-107.8 135.1 2.7 5.0 24.6 124 127 A T E -I 150 0D 1 26,-2.5 26,-1.9 -2,-0.4 60,-0.1 -0.951 10.0-155.6-112.1 135.6 5.4 3.0 26.4 125 128 A H - 0 0 2 -2,-0.5 23,-0.2 24,-0.2 -1,-0.1 0.908 16.4-166.7 -73.1 -44.2 7.9 1.2 24.2 126 129 A R S S+ 0 0 30 57,-0.1 -1,-0.1 23,-0.1 39,-0.1 0.422 70.7 60.6 70.6 4.2 8.8 -1.4 27.0 127 130 A D + 0 0 19 39,-0.1 2,-0.3 18,-0.1 5,-0.1 -0.087 62.1 163.8-148.1 46.7 11.9 -2.8 25.3 128 131 A I + 0 0 2 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.495 19.2 132.4 -69.4 125.2 14.4 0.0 24.9 129 132 A K S > S- 0 0 38 -2,-0.3 3,-1.8 64,-0.1 4,-0.4 -0.955 70.4 -92.7-166.7 162.8 17.9 -1.3 24.1 130 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.3 0, 0.0 -41,-0.9 0.776 119.9 62.9 -61.6 -27.1 20.7 -0.5 21.6 131 134 A E G 3 S+ 0 0 58 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.757 107.6 43.7 -61.7 -28.5 19.4 -3.2 19.2 132 135 A N G < S+ 0 0 17 -3,-1.8 12,-2.2 -5,-0.1 2,-0.7 0.323 95.0 85.7-102.0 4.4 16.1 -1.3 18.8 133 136 A L E < - G 0 143B 0 -3,-0.9 -44,-3.2 -4,-0.4 -43,-0.3 -0.938 66.6-169.4-109.2 105.2 17.7 2.1 18.5 134 137 A L E -FG 88 142B 39 8,-2.5 8,-2.8 -2,-0.7 2,-0.4 -0.538 12.9-137.5 -96.6 166.8 18.5 2.6 14.8 135 138 A L E -FG 87 141B 0 -48,-1.8 -49,-1.8 -51,-0.3 -48,-0.7 -0.964 10.8-145.9-130.5 130.7 20.6 5.2 13.1 136 139 A D > - 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0 0 106 -7,-2.7 24,-0.4 -2,-0.2 2,-0.2 -0.970 17.2-127.6-113.0 135.0 -3.2 2.7 33.6 160 163 A L - 0 0 65 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.490 24.9-128.1 -75.3 147.6 -0.7 0.7 35.7 161 164 A L B +K 181 0F 3 20,-3.0 20,-2.4 -2,-0.2 -1,-0.1 -0.678 33.2 164.9 -95.2 153.2 1.2 -2.1 33.9 162 165 A N + 0 0 101 -2,-0.2 2,-0.4 18,-0.2 -1,-0.1 0.394 42.9 106.2-137.1 -7.8 1.6 -5.7 35.0 163 166 A K - 0 0 88 1,-0.0 2,-0.5 2,-0.0 -2,-0.0 -0.644 66.7-133.5 -74.3 126.1 2.8 -7.8 32.0 164 167 A M + 0 0 120 -2,-0.4 2,-0.3 12,-0.0 -1,-0.0 -0.745 47.5 137.5 -75.6 123.0 6.5 -8.7 32.5 165 168 A C + 0 0 21 -2,-0.5 2,-0.3 -39,-0.1 -39,-0.0 -0.982 15.7 68.4-160.6 173.5 8.4 -7.9 29.3 166 169 A G S S- 0 0 30 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.919 85.5 -50.4 118.0-148.3 11.5 -6.5 27.9 167 170 A T >> - 0 0 32 -2,-0.3 3,-1.9 -39,-0.1 4,-0.9 -0.999 48.6-126.0-138.2 120.9 15.1 -7.8 28.1 168 171 A L G >4 S+ 0 0 82 -2,-0.4 3,-0.8 1,-0.3 -1,-0.1 0.782 105.0 50.9 -48.9 -47.7 16.5 -8.6 31.5 169 172 A P G 34 S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.792 119.3 40.3 -63.4 -22.4 19.7 -6.5 31.6 170 173 A Y G <4 S+ 0 0 11 -3,-1.9 -2,-0.2 36,-0.1 23,-0.2 0.512 93.4 107.3 -96.7 -10.6 17.6 -3.4 30.6 171 174 A V S << S- 0 0 10 -4,-0.9 -5,-0.1 -3,-0.8 16,-0.1 -0.473 71.8-116.3 -80.1 143.2 14.5 -4.1 32.7 172 175 A A >> - 0 0 0 -2,-0.2 3,-1.2 1,-0.1 4,-0.7 -0.453 23.3-119.0 -79.2 149.2 13.8 -2.1 35.8 173 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.0 0, 0.0 3,-0.6 0.786 107.9 63.3 -62.4 -31.2 13.8 -3.9 39.2 174 177 A E H 3> S+ 0 0 4 71,-0.2 4,-2.9 1,-0.2 6,-0.0 0.764 93.8 61.7 -61.9 -30.8 10.1 -3.1 40.0 175 178 A L H <4 S+ 0 0 8 -3,-1.2 -1,-0.2 1,-0.2 6,-0.0 0.853 110.0 41.4 -70.8 -27.4 9.0 -5.2 37.0 176 179 A L H << S+ 0 0 53 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.673 124.6 36.5 -80.9 -23.2 10.6 -8.2 38.7 177 180 A K H < S+ 0 0 71 -4,-1.0 2,-0.3 1,-0.1 -2,-0.2 0.743 107.8 57.9-105.1 -25.8 9.4 -7.4 42.2 178 181 A R < - 0 0 155 -4,-2.9 3,-0.1 -5,-0.1 -1,-0.1 -0.810 63.5-138.8-119.5 151.3 5.9 -5.9 42.0 179 182 A R S S+ 0 0 196 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.852 95.0 21.0 -69.5 -40.2 2.5 -7.0 40.6 180 183 A E S S+ 0 0 78 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.954 70.6 170.2-130.9 151.0 1.8 -3.6 39.1 181 184 A F B -K 161 0F 13 -20,-2.4 -20,-3.0 -2,-0.3 2,-0.3 -0.995 38.2 -94.0-158.7 155.1 4.1 -0.6 38.2 182 185 A H > - 0 0 81 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.561 30.1-140.5 -71.7 138.5 4.1 2.7 36.4 183 186 A A H >> S+ 0 0 0 -24,-0.4 4,-1.5 -2,-0.3 3,-0.6 0.890 89.9 59.5 -68.2 -43.6 5.1 2.6 32.7 184 187 A E H 3> S+ 0 0 64 1,-0.2 4,-2.2 2,-0.2 3,-0.2 0.904 100.8 51.2 -66.2 -43.9 7.3 5.7 32.4 185 188 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.815 105.5 59.5 -60.0 -26.8 10.0 5.0 35.1 186 189 A V H S- 0 0 18 -2,-1.7 3,-1.7 1,-0.1 7,-0.2 -0.818 72.1-113.2-117.2 159.6 17.6 -8.5 41.3 210 213 A D T 3 S+ 0 0 110 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.819 116.7 60.7 -56.7 -33.0 18.7 -9.0 45.0 211 214 A S T 3 S+ 0 0 110 4,-0.1 2,-0.7 1,-0.0 -1,-0.3 0.345 85.4 91.5 -73.9 1.0 20.4 -12.3 43.8 212 215 A C <> - 0 0 11 -3,-1.7 4,-2.2 1,-0.2 3,-0.5 -0.898 62.9-158.0-107.7 111.5 22.7 -10.5 41.4 213 216 A Q H > S+ 0 0 109 -2,-0.7 4,-2.4 1,-0.2 -1,-0.2 0.843 92.0 53.5 -53.3 -40.2 26.0 -9.5 42.9 214 217 A E H > S+ 0 0 95 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.868 109.6 48.9 -71.4 -34.9 26.7 -6.8 40.4 215 218 A Y H > S+ 0 0 0 -3,-0.5 4,-2.3 -8,-0.3 -1,-0.2 0.918 110.1 50.7 -67.4 -42.9 23.4 -5.2 41.1 216 219 A S H X S+ 0 0 26 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.903 107.1 55.6 -58.2 -42.4 24.0 -5.4 44.9 217 220 A D H <>S+ 0 0 26 -4,-2.4 5,-2.5 2,-0.2 -1,-0.2 0.867 107.7 48.3 -56.4 -43.1 27.4 -3.7 44.4 218 221 A W H ><5S+ 0 0 13 -4,-1.4 3,-2.0 1,-0.2 -1,-0.2 0.928 109.6 50.9 -62.9 -50.3 25.7 -0.8 42.6 219 222 A K H 3<5S+ 0 0 77 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.808 109.0 53.4 -60.2 -27.0 23.2 -0.4 45.4 220 223 A E T 3<5S- 0 0 117 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.311 116.8-118.5 -87.2 4.7 26.1 -0.4 47.9 221 224 A K T < 5 + 0 0 146 -3,-2.0 2,-1.8 1,-0.2 -3,-0.2 0.743 56.5 157.0 70.3 30.8 27.7 2.4 45.8 222 225 A K > < + 0 0 46 -5,-2.5 3,-1.4 1,-0.2 -1,-0.2 -0.470 4.8 153.5 -85.5 67.4 30.9 0.6 44.8 223 226 A T T 3 + 0 0 41 -2,-1.8 -1,-0.2 1,-0.3 -5,-0.1 0.466 55.2 83.6 -84.9 1.0 31.6 2.7 41.8 224 227 A Y T 3 S+ 0 0 150 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.534 86.3 77.5 -72.5 -9.7 35.3 2.0 42.0 225 228 A L S <> S- 0 0 49 -3,-1.4 4,-1.6 -8,-0.1 3,-0.4 -0.614 91.9 -57.9 -94.8 164.6 34.3 -1.2 40.1 226 229 A N T 4 S+ 0 0 76 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.516 112.9 23.4 -77.0 146.2 33.4 -1.6 36.4 227 230 A P T >4 S+ 0 0 3 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 -0.997 125.5 50.9 -81.8 -9.2 31.5 -0.5 34.6 228 231 A W G >4 S+ 0 0 8 -3,-0.4 3,-1.7 1,-0.3 -2,-0.2 0.782 100.5 62.8 -64.3 -32.1 31.2 2.6 36.7 229 232 A K G 3< S+ 0 0 120 -4,-1.6 -1,-0.3 1,-0.3 -3,-0.1 0.763 98.6 57.3 -67.5 -24.4 34.9 3.3 37.0 230 233 A K G < S+ 0 0 66 -3,-1.4 2,-0.4 -5,-0.1 -1,-0.3 0.492 94.3 86.3 -79.3 -4.0 35.1 3.9 33.2 231 234 A I S < S- 0 0 13 -3,-1.7 -31,-0.1 -4,-0.2 -35,-0.0 -0.832 82.3-116.4-109.6 133.5 32.5 6.6 33.4 232 235 A D > - 0 0 73 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.241 30.2-109.7 -66.1 153.9 33.3 10.2 34.1 233 236 A S H > S+ 0 0 80 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.809 112.4 56.3 -55.2 -37.7 31.9 11.8 37.3 234 237 A A H > S+ 0 0 0 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.966 112.6 36.4 -65.8 -57.4 29.3 14.0 35.5 235 238 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.849 115.3 58.8 -60.4 -32.8 27.4 11.3 33.5 236 239 A L H X S+ 0 0 18 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.873 100.1 55.0 -65.0 -38.2 27.8 8.9 36.4 237 240 A A H X S+ 0 0 38 -4,-1.9 4,-0.8 2,-0.2 -1,-0.2 0.821 108.0 49.9 -60.1 -36.8 25.9 11.4 38.7 238 241 A L H >X S+ 0 0 0 -4,-1.1 4,-1.8 2,-0.2 3,-0.9 0.931 109.1 51.5 -66.6 -43.8 23.1 11.3 36.1 239 242 A L H 3X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.3 -2,-0.2 0.824 102.3 59.7 -63.4 -30.9 23.2 7.5 36.2 240 243 A H H 3< S+ 0 0 65 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.796 109.5 44.9 -64.4 -29.6 23.0 7.6 40.1 241 244 A K H << S+ 0 0 83 -3,-0.9 10,-2.1 -4,-0.8 3,-0.3 0.799 117.9 41.5 -83.7 -30.6 19.6 9.4 39.6 242 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.4 1,-0.2 -2,-0.2 0.890 107.6 58.3 -82.6 -42.7 18.2 7.1 36.9 243 246 A L S < S+ 0 0 4 -4,-2.5 2,-0.5 -5,-0.2 -1,-0.2 -0.296 73.8 139.5 -90.9 52.6 19.3 3.7 38.3 244 247 A V - 0 0 42 -2,-1.4 6,-0.2 -3,-0.3 -3,-0.1 -0.847 51.9-140.0 -98.3 128.6 17.4 4.2 41.5 245 248 A E S S+ 0 0 60 -2,-0.5 -71,-0.2 -72,-0.1 -1,-0.1 0.898 87.2 71.2 -60.0 -44.0 15.6 1.1 42.8 246 249 A N S >> S- 0 0 84 1,-0.2 4,-1.2 -73,-0.1 3,-1.1 -0.666 71.0-157.2 -79.3 113.0 12.4 2.9 43.9 247 250 A P T 34 S+ 0 0 30 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.760 92.0 58.5 -65.6 -26.6 10.6 4.0 40.8 248 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 0.765 112.3 40.9 -72.0 -24.2 8.7 6.7 42.7 249 252 A A T <4 S+ 0 0 61 -3,-1.1 -1,-0.2 2,-0.1 3,-0.1 0.622 92.1 111.7 -93.9 -17.0 12.1 8.2 43.7 250 253 A R S < S- 0 0 10 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.216 80.4 -97.3 -58.3 142.2 13.7 7.7 40.3 251 254 A I - 0 0 21 -10,-2.1 2,-0.2 -13,-0.1 -1,-0.1 -0.346 38.3-137.3 -58.3 143.5 14.4 10.8 38.3 252 255 A T > - 0 0 72 -3,-0.1 4,-2.0 1,-0.1 3,-0.4 -0.572 25.0-104.0 -94.7 167.8 11.8 11.8 35.6 253 256 A I H > S+ 0 0 13 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.905 118.5 58.8 -63.4 -41.8 12.5 13.0 32.2 254 257 A P H 4 S+ 0 0 79 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.907 111.8 43.7 -49.6 -40.2 11.7 16.7 32.9 255 258 A D H >4 S+ 0 0 77 -3,-0.4 3,-1.0 2,-0.2 4,-0.3 0.829 105.4 59.8 -78.4 -32.0 14.5 16.5 35.5 256 259 A I H >< S+ 0 0 2 -4,-2.0 3,-1.7 1,-0.2 6,-0.2 0.911 101.4 57.8 -55.7 -41.2 16.9 14.6 33.3 257 260 A K T 3< S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.659 106.2 48.8 -66.4 -16.8 16.7 17.6 31.0 258 261 A K T < S+ 0 0 143 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.393 86.2 119.9 -97.9 -1.7 17.9 19.8 33.8 259 262 A D <> - 0 0 5 -3,-1.7 4,-1.5 -4,-0.3 5,-0.1 -0.310 69.1-124.9 -70.5 151.3 20.8 17.5 34.7 260 263 A R T 4 S+ 0 0 156 1,-0.2 3,-0.2 2,-0.2 -1,-0.1 0.926 107.7 43.0 -68.2 -48.3 24.3 19.0 34.6 261 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.8 1,-0.2 -1,-0.2 0.899 109.9 57.9 -60.9 -43.4 25.9 16.4 32.3 262 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.856 114.1 39.7 -54.5 -35.3 22.8 16.4 30.0 263 266 A N T 3< S+ 0 0 98 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.238 88.8 120.4 -98.5 11.8 23.4 20.1 29.6 264 267 A K < - 0 0 81 -3,-1.8 2,-0.4 -5,-0.1 -3,-0.0 -0.632 67.3-121.6 -84.8 126.5 27.2 20.1 29.3 265 268 A P + 0 0 127 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.575 57.5 136.2 -70.4 123.6 28.7 21.5 26.1 266 269 A L + 0 0 52 -2,-0.4 2,-0.4 1,-0.2 -163,-0.1 0.540 48.1 61.2-133.7 -37.5 30.7 18.7 24.6 267 270 A K - 0 0 104 -165,-0.1 -1,-0.2 -166,-0.1 2,-0.1 -0.899 53.1-154.6-127.1 132.1 30.1 18.5 20.8 268 271 A K - 0 0 192 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.415 45.9 -72.2 -87.8 168.6 30.5 20.7 17.7 269 272 A G - 0 0 75 1,-0.1 2,-0.2 -2,-0.1 -1,-0.2 0.294 65.2 -66.3 -51.7-178.8 28.4 20.3 14.6 270 273 A A S S- 0 0 68 1,-0.2 -1,-0.1 2,-0.0 -132,-0.0 -0.556 81.7 -64.9 -75.9 140.8 28.5 17.6 11.9 271 274 A K 0 0 217 1,-0.2 -1,-0.2 -2,-0.2 -2,-0.0 0.098 360.0 360.0 -33.5 90.4 31.8 17.4 9.9 272 275 A R 0 0 285 -3,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.993 360.0 360.0 64.2 360.0 31.4 20.9 8.2