==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-MAY-10 3N1Y . COMPND 2 MOLECULE: TOLUENE O-XYLENE MONOOXYGENASE COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR M.S.MCCORMICK,M.H.SAZINSKY,S.J.LIPPARD . 896 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 659 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 0.2 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 . 24 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 423 47.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 37 4.1 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 5 0 2 5 2 5 3 2 0 3 1 0 0 1 2 0 0 1 1 1 2 0 0 0 1 0 2 RESIDUES PER ALPHA HELIX . 1 0 0 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 PARALLEL BRIDGES PER LADDER . 5 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 2 A S 0 0 68 0, 0.0 2,-0.3 0, 0.0 589,-0.2 0.000 360.0 360.0 360.0 167.9 -145.0 76.2 12.8 2 3 A M - 0 0 78 588,-0.1 2,-0.1 586,-0.0 3,-0.0 -0.834 360.0-116.6-114.5 150.0 -141.3 76.5 13.8 3 4 A L - 0 0 32 -2,-0.3 2,-0.3 1,-0.1 -1,-0.0 -0.384 34.8-105.0 -76.7 159.3 -139.5 75.4 17.0 4 5 A K >> - 0 0 122 1,-0.1 3,-1.9 -2,-0.1 4,-0.7 -0.689 28.3-123.8 -83.2 139.3 -137.8 78.0 19.3 5 6 A R H >> S+ 0 0 82 -2,-0.3 4,-2.2 1,-0.3 3,-1.1 0.876 110.8 59.6 -49.7 -43.2 -134.1 77.9 18.9 6 7 A E H 34 S+ 0 0 136 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.733 97.0 63.6 -59.7 -23.9 -133.6 77.3 22.6 7 8 A D H <4 S+ 0 0 58 -3,-1.9 -1,-0.2 1,-0.1 -2,-0.2 0.805 120.6 14.5 -72.8 -31.3 -135.6 74.1 22.2 8 9 A W H XX S+ 0 0 17 -3,-1.1 3,-1.2 -4,-0.7 4,-0.7 0.500 92.2 102.6-123.9 -6.3 -133.3 72.2 19.9 9 10 A Y G >< S+ 0 0 7 -4,-2.2 3,-2.0 1,-0.2 4,-0.5 0.887 78.5 58.5 -44.8 -53.0 -129.9 74.1 20.0 10 11 A D G >4 S+ 0 0 92 -4,-0.3 3,-1.2 1,-0.3 -1,-0.2 0.774 94.7 63.3 -51.9 -34.0 -128.2 71.6 22.3 11 12 A L G X4 S+ 0 0 10 -3,-1.2 3,-1.1 1,-0.3 -1,-0.3 0.805 93.0 65.2 -64.2 -24.7 -128.8 68.6 20.0 12 13 A T G << S+ 0 0 8 -3,-2.0 -1,-0.3 -4,-0.7 -2,-0.2 0.774 111.3 35.1 -68.5 -22.6 -126.6 70.4 17.4 13 14 A R G < S+ 0 0 38 -3,-1.2 2,-1.0 -4,-0.5 3,-0.3 0.066 85.8 100.3-117.7 21.8 -123.6 70.1 19.8 14 15 A T < + 0 0 56 -3,-1.1 -1,-0.1 1,-0.2 -3,-0.1 -0.641 51.3 118.8-102.1 68.8 -124.4 66.6 21.3 15 16 A T + 0 0 0 -2,-1.0 2,-0.2 603,-0.1 -1,-0.2 0.389 31.0 109.4-119.1 0.7 -121.9 65.1 18.9 16 17 A N + 0 0 8 -3,-0.3 2,-0.3 24,-0.0 102,-0.0 -0.541 39.8 170.3 -79.3 147.8 -119.2 63.6 21.1 17 18 A W - 0 0 10 -2,-0.2 -2,-0.0 598,-0.1 659,-0.0 -0.949 40.2 -96.6-150.3 163.8 -119.0 59.8 21.2 18 19 A T - 0 0 73 -2,-0.3 5,-0.0 657,-0.1 -2,-0.0 -0.785 40.8-133.2 -90.1 108.7 -116.6 57.1 22.6 19 20 A P + 0 0 17 0, 0.0 5,-0.2 0, 0.0 670,-0.1 -0.231 32.8 165.8 -60.8 149.8 -114.3 55.9 19.9 20 21 A K S S+ 0 0 141 3,-0.1 669,-0.1 668,-0.1 4,-0.0 0.578 70.4 50.9-133.8 -38.9 -113.8 52.1 19.6 21 22 A Y S S+ 0 0 54 667,-0.1 2,-0.3 2,-0.1 668,-0.0 0.572 124.9 23.2 -84.7 -8.6 -112.2 51.3 16.3 22 23 A V S S- 0 0 8 0, 0.0 2,-0.1 0, 0.0 671,-0.1 -0.915 95.3-103.0-144.5 160.0 -109.4 53.9 16.9 23 24 A T > - 0 0 75 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.426 27.5-113.4 -86.1 166.0 -108.3 55.2 20.3 24 25 A E H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.911 117.5 51.7 -64.4 -40.3 -109.2 58.6 21.7 25 26 A N H 4 S+ 0 0 118 1,-0.2 -1,-0.2 2,-0.2 5,-0.2 0.769 109.7 50.1 -68.1 -26.4 -105.6 59.8 21.5 26 27 A E H 4 S+ 0 0 93 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.912 113.5 44.7 -75.3 -43.8 -105.4 58.7 17.8 27 28 A L H < S+ 0 0 3 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.821 127.0 31.3 -68.7 -31.9 -108.6 60.5 17.0 28 29 A F S < S- 0 0 8 -4,-2.3 -1,-0.3 -5,-0.2 7,-0.2 -0.652 84.1-156.6-127.5 73.5 -107.5 63.6 18.9 29 30 A P >> - 0 0 16 0, 0.0 4,-2.9 0, 0.0 3,-2.1 -0.282 18.7-131.7 -53.2 127.2 -103.7 63.8 18.7 30 31 A E H 3> S+ 0 0 88 1,-0.3 4,-2.0 2,-0.2 6,-0.2 0.840 105.0 60.1 -50.7 -40.7 -102.5 65.9 21.7 31 32 A E H 34 S+ 0 0 93 1,-0.2 -1,-0.3 2,-0.2 508,-0.1 0.712 118.2 31.4 -63.2 -19.7 -100.3 68.1 19.5 32 33 A M H <4 S+ 0 0 0 -3,-2.1 152,-3.4 151,-0.2 -2,-0.2 0.706 127.6 38.9-106.6 -30.2 -103.4 69.1 17.6 33 34 A S H < S- 0 0 2 -4,-2.9 152,-1.5 150,-0.2 85,-0.2 0.898 73.3-160.0 -88.9 -46.5 -106.0 68.9 20.4 34 35 A G < + 0 0 0 -4,-2.0 -4,-0.1 -5,-0.2 -3,-0.1 0.811 31.9 154.2 67.9 29.6 -104.3 70.3 23.5 35 36 A A > - 0 0 3 -7,-0.2 3,-2.0 1,-0.1 -1,-0.1 0.706 37.8-154.8 -61.9 -20.1 -106.9 68.5 25.7 36 37 A R T 3 - 0 0 51 1,-0.3 3,-0.1 -6,-0.2 213,-0.1 0.779 60.5 -52.3 49.8 43.1 -104.1 68.6 28.3 37 38 A G T 3 S+ 0 0 82 1,-0.3 2,-0.4 211,-0.0 -1,-0.3 0.271 105.1 129.2 82.5 -14.2 -105.2 65.6 30.4 38 39 A I < - 0 0 10 -3,-2.0 -1,-0.3 1,-0.1 5,-0.1 -0.638 60.9-116.6 -78.3 128.2 -108.7 67.1 30.8 39 40 A S > - 0 0 62 -2,-0.4 4,-1.8 -3,-0.1 5,-0.2 -0.061 15.0-113.2 -64.1 162.5 -111.3 64.5 30.0 40 41 A M H > S+ 0 0 17 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.905 119.0 53.6 -61.4 -41.4 -113.9 64.6 27.1 41 42 A E H >4 S+ 0 0 150 1,-0.2 3,-0.5 2,-0.2 -1,-0.2 0.913 107.3 50.1 -61.4 -43.1 -116.6 64.9 29.7 42 43 A A H >4 S+ 0 0 20 1,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.839 109.3 51.9 -64.7 -34.1 -115.0 67.9 31.4 43 44 A W H >< S+ 0 0 4 -4,-1.8 3,-1.5 1,-0.2 -1,-0.2 0.699 94.9 71.3 -75.0 -19.5 -114.6 69.6 28.0 44 45 A E T << S+ 0 0 69 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.473 79.8 75.4 -75.8 -0.3 -118.3 69.1 27.2 45 46 A K T < + 0 0 171 -3,-1.0 -1,-0.3 -4,-0.1 -2,-0.2 0.598 68.8 121.7 -83.0 -10.3 -119.0 71.7 29.9 46 47 A Y < - 0 0 9 -3,-1.5 2,-0.4 -4,-0.1 75,-0.3 -0.313 41.2-178.5 -54.3 123.0 -117.9 74.2 27.2 47 48 A D - 0 0 80 -2,-0.1 -1,-0.1 74,-0.1 -2,-0.0 -0.852 20.0-143.7-135.4 100.4 -120.7 76.6 26.6 48 49 A E - 0 0 1 -2,-0.4 188,-0.1 1,-0.1 3,-0.1 -0.381 8.4-147.1 -61.7 128.9 -120.4 79.4 23.9 49 50 A P S S+ 0 0 75 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.851 87.6 55.3 -67.7 -33.8 -122.1 82.5 25.1 50 51 A Y S S- 0 0 138 181,-0.2 2,-0.2 182,-0.1 185,-0.1 -0.868 78.0-170.0-105.9 104.5 -123.2 83.6 21.6 51 52 A K + 0 0 59 -2,-0.8 2,-0.3 -3,-0.1 -42,-0.0 -0.604 11.4 165.0 -94.9 151.1 -125.1 80.8 19.9 52 53 A I - 0 0 19 -2,-0.2 2,-0.3 -43,-0.1 76,-0.1 -0.966 20.9-141.1-162.4 148.0 -126.1 80.6 16.3 53 54 A T > - 0 0 5 -2,-0.3 4,-2.4 1,-0.1 3,-0.4 -0.742 32.5-102.2-113.4 163.2 -127.4 77.9 13.8 54 55 A Y H > S+ 0 0 4 -2,-0.3 4,-2.4 1,-0.2 5,-0.3 0.892 117.7 48.2 -48.4 -54.3 -126.7 77.2 10.2 55 56 A P H > S+ 0 0 39 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.864 112.8 48.5 -60.1 -35.1 -130.0 78.8 8.8 56 57 A E H > S+ 0 0 61 -3,-0.4 4,-2.8 2,-0.2 5,-0.3 0.892 111.9 52.5 -69.4 -37.6 -129.5 82.0 10.8 57 58 A Y H X S+ 0 0 2 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.977 110.2 42.9 -62.1 -58.7 -125.9 82.2 9.6 58 59 A V H X S+ 0 0 0 -4,-2.4 4,-0.8 1,-0.2 518,-0.2 0.783 118.1 49.1 -60.6 -25.6 -126.5 81.9 5.8 59 60 A S H X S+ 0 0 50 -4,-1.2 4,-1.5 -5,-0.3 -2,-0.2 0.955 115.8 38.6 -78.4 -52.8 -129.4 84.3 6.2 60 61 A I H X S+ 0 0 82 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.863 118.5 49.4 -65.6 -37.7 -127.7 87.0 8.2 61 62 A Q H X S+ 0 0 0 -4,-2.9 4,-1.7 -5,-0.3 -1,-0.2 0.766 104.8 58.1 -76.5 -24.7 -124.4 86.7 6.3 62 63 A R H X S+ 0 0 78 -4,-0.8 4,-2.2 -5,-0.3 -1,-0.2 0.923 108.8 46.0 -67.5 -44.8 -126.1 86.9 3.0 63 64 A E H X S+ 0 0 113 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.865 107.3 57.8 -67.4 -36.3 -127.6 90.3 3.9 64 65 A K H X S+ 0 0 43 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.939 111.9 40.8 -60.0 -47.2 -124.3 91.5 5.2 65 66 A D H X S+ 0 0 5 -4,-1.7 4,-3.0 2,-0.2 5,-0.4 0.898 109.4 59.5 -68.2 -39.4 -122.5 90.9 1.9 66 67 A S H X S+ 0 0 45 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.924 112.9 40.3 -53.4 -44.4 -125.5 92.2 -0.1 67 68 A G H X S+ 0 0 33 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.910 116.0 46.8 -72.5 -45.2 -125.1 95.5 1.7 68 69 A A H X S+ 0 0 6 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.908 117.0 44.3 -65.2 -42.9 -121.3 95.8 1.7 69 70 A Y H X S+ 0 0 29 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.819 111.8 53.9 -72.1 -29.6 -121.0 94.9 -1.9 70 71 A S H X S+ 0 0 79 -4,-1.4 4,-1.8 -5,-0.4 -2,-0.2 0.893 108.4 49.4 -70.0 -39.3 -123.9 97.2 -2.8 71 72 A I H X S+ 0 0 62 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.906 110.4 50.9 -65.5 -41.4 -122.2 100.1 -1.1 72 73 A K H X S+ 0 0 14 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.943 110.1 48.1 -61.5 -49.6 -119.0 99.4 -3.0 73 74 A A H < S+ 0 0 73 -4,-2.1 4,-0.5 1,-0.2 3,-0.3 0.866 112.0 51.6 -59.7 -37.0 -120.7 99.3 -6.4 74 75 A A H < S+ 0 0 77 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.846 116.4 37.0 -70.2 -36.2 -122.5 102.5 -5.7 75 76 A L H >X S+ 0 0 60 -4,-1.9 3,-0.6 -3,-0.2 4,-0.5 0.402 93.3 95.0 -97.4 1.7 -119.4 104.5 -4.6 76 77 A E G >< S+ 0 0 91 -4,-0.9 3,-1.4 -3,-0.3 -1,-0.1 0.922 82.0 46.6 -60.5 -53.4 -117.1 102.9 -7.2 77 78 A R G 34 S+ 0 0 257 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.623 99.5 75.2 -67.5 -10.1 -117.2 105.5 -10.1 78 79 A D G <4 S- 0 0 81 -3,-0.6 -1,-0.3 -4,-0.1 -2,-0.2 0.783 84.1-154.9 -71.5 -29.2 -116.8 108.2 -7.5 79 80 A G X< + 0 0 12 -3,-1.4 3,-1.4 -4,-0.5 4,-0.5 0.882 26.0 167.8 54.7 45.5 -113.1 107.4 -7.1 80 81 A F G >> S+ 0 0 35 -5,-0.5 3,-1.7 1,-0.3 4,-0.7 0.852 71.6 66.0 -55.4 -35.8 -112.7 108.7 -3.6 81 82 A V G >4 S+ 0 0 22 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.821 91.9 63.2 -56.6 -32.1 -109.3 107.0 -3.4 82 83 A D G <4 S+ 0 0 117 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.690 116.5 27.2 -66.6 -21.9 -108.1 109.4 -6.1 83 84 A R G <4 S+ 0 0 151 -3,-1.7 -1,-0.2 -4,-0.5 -2,-0.2 0.253 93.7 119.4-125.4 10.4 -108.6 112.4 -3.8 84 85 A A S << S- 0 0 12 -4,-0.7 131,-0.1 -3,-0.5 -3,-0.0 -0.365 79.7 -84.8 -74.4 157.0 -108.2 110.9 -0.4 85 86 A D >> - 0 0 57 129,-0.2 4,-2.0 1,-0.2 3,-0.7 -0.361 36.4-127.1 -58.5 139.6 -105.5 112.1 1.9 86 87 A P H 3> S+ 0 0 53 0, 0.0 4,-2.3 0, 0.0 258,-0.2 0.808 110.4 60.8 -61.6 -28.5 -102.3 110.2 1.1 87 88 A G H 3> S+ 0 0 1 2,-0.2 4,-1.4 1,-0.2 259,-0.1 0.853 106.7 45.7 -66.1 -33.7 -102.0 109.3 4.8 88 89 A W H <> S+ 0 0 14 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.903 110.1 52.2 -75.0 -43.3 -105.4 107.5 4.4 89 90 A V H X S+ 0 0 24 -4,-2.0 4,-2.5 1,-0.2 5,-0.2 0.931 110.6 49.7 -57.4 -45.6 -104.5 105.7 1.2 90 91 A S H X S+ 0 0 3 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.886 105.9 56.8 -59.7 -40.9 -101.3 104.5 2.8 91 92 A T H X S+ 0 0 9 -4,-1.4 4,-2.4 1,-0.2 -1,-0.2 0.896 110.8 44.1 -58.5 -41.1 -103.3 103.2 5.8 92 93 A M H X S+ 0 0 6 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.914 111.3 51.0 -71.9 -43.8 -105.4 101.1 3.5 93 94 A Q H X S+ 0 0 11 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.897 114.3 46.4 -60.8 -38.9 -102.5 99.7 1.4 94 95 A L H X S+ 0 0 7 -4,-2.5 4,-2.6 -5,-0.2 5,-0.3 0.967 112.2 51.0 -65.0 -52.8 -100.8 98.8 4.7 95 96 A H H X S+ 0 0 18 -4,-2.4 4,-1.9 -5,-0.2 5,-0.4 0.923 112.7 43.3 -50.2 -57.0 -104.0 97.2 6.0 96 97 A F H X S+ 0 0 6 -4,-2.8 4,-1.7 1,-0.2 5,-0.4 0.879 114.6 50.5 -61.2 -40.3 -104.8 95.0 3.0 97 98 A G H < S+ 0 0 0 -4,-1.8 64,-0.4 -5,-0.3 4,-0.3 0.942 116.8 37.6 -65.0 -48.5 -101.2 93.9 2.6 98 99 A A H < S+ 0 0 5 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.728 129.9 28.8 -76.6 -20.8 -100.6 92.8 6.2 99 100 A I H >X S+ 0 0 29 -4,-1.9 4,-2.7 -5,-0.3 3,-0.6 0.812 93.5 77.9-111.9 -39.3 -104.1 91.4 6.7 100 101 A A H 3X S+ 0 0 1 -4,-1.7 4,-1.7 -5,-0.4 3,-0.2 0.894 106.6 33.8 -43.7 -59.9 -105.9 90.0 3.7 101 102 A L H 3> S+ 0 0 2 56,-0.4 4,-1.6 -5,-0.4 -1,-0.3 0.718 116.1 56.7 -73.1 -18.7 -104.0 86.6 3.4 102 103 A E H <> S+ 0 0 3 -3,-0.6 4,-1.4 2,-0.2 -1,-0.2 0.813 104.1 54.4 -79.2 -28.6 -103.7 86.4 7.2 103 104 A E H >X S+ 0 0 23 -4,-2.7 4,-0.5 2,-0.2 3,-0.5 0.962 110.2 46.1 -64.0 -49.6 -107.5 86.6 7.5 104 105 A Y H >< S+ 0 0 2 -4,-1.7 3,-1.2 1,-0.3 4,-0.5 0.866 109.2 55.1 -60.5 -38.1 -107.7 83.7 5.0 105 106 A A H >X S+ 0 0 5 -4,-1.6 4,-1.4 1,-0.3 3,-1.2 0.815 96.1 67.3 -65.3 -29.9 -105.1 81.8 7.0 106 107 A A H S+ 0 0 5 -3,-1.2 4,-1.9 -4,-0.5 -2,-0.2 0.872 108.9 52.9 -75.6 -37.2 -107.3 77.2 8.8 109 110 A A H X S+ 0 0 0 -4,-1.4 4,-1.0 1,-0.2 -2,-0.2 0.895 112.2 45.7 -61.8 -38.9 -106.7 78.2 12.4 110 111 A E H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 3,-0.3 0.876 108.3 55.6 -70.6 -39.1 -110.5 77.9 12.9 111 112 A A H X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 5,-0.3 0.839 98.6 64.1 -62.7 -31.4 -110.5 74.6 11.1 112 113 A R H X S+ 0 0 1 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.932 109.4 37.8 -58.1 -46.1 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-4,-3.0 3,-0.8 1,-0.3 4,-0.3 0.725 88.5 72.0 -69.5 -18.9 -113.8 85.7 19.1 235 236 A Q T 3< S+ 0 0 15 -4,-1.2 3,-0.4 -5,-0.3 -1,-0.3 0.612 72.5 88.9 -68.5 -17.5 -115.8 84.3 22.0 236 237 A Q T <> S+ 0 0 0 -3,-1.3 4,-0.7 1,-0.2 -1,-0.2 0.740 79.4 55.8 -58.8 -28.8 -114.2 80.8 21.7 237 238 A G H <> S+ 0 0 0 -3,-0.8 4,-2.3 -49,-0.3 3,-0.4 0.887 93.2 69.3 -73.8 -39.1 -111.3 81.4 24.0 238 239 A G H > S+ 0 0 17 -3,-0.4 4,-2.1 -4,-0.3 3,-0.3 0.908 101.9 41.7 -44.1 -64.0 -113.3 82.4 27.0 239 240 A P H > S+ 0 0 8 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.797 111.7 57.0 -59.5 -28.6 -114.9 79.0 27.8 240 241 A S H X S+ 0 0 0 -4,-0.7 4,-2.1 -3,-0.4 -2,-0.2 0.913 108.1 47.3 -67.5 -42.4 -111.6 77.2 27.1 241 242 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 -3,-0.3 5,-0.3 0.904 108.8 54.7 -64.0 -41.4 -109.9 79.3 29.7 242 243 A K H X S+ 0 0 92 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.927 110.4 46.5 -57.8 -44.6 -112.7 78.7 32.2 243 244 A I H X S+ 0 0 11 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.871 112.6 48.5 -66.4 -39.5 -112.3 74.9 31.7 244 245 A L H < S+ 0 0 0 -4,-2.1 5,-0.3 2,-0.2 -2,-0.2 0.894 114.8 45.5 -69.0 -39.8 -108.5 75.0 32.1 245 246 A V H < S+ 0 0 37 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.897 112.1 51.1 -69.7 -39.8 -108.7 77.2 35.2 246 247 A E H < S+ 0 0 142 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.671 116.6 43.6 -72.5 -17.4 -111.4 75.0 36.8 247 248 A N S < S- 0 0 68 -4,-0.9 -3,-0.1 2,-0.2 -209,-0.0 -0.023 123.7 -65.0-103.0-146.7 -109.4 71.9 36.2 248 249 A G S S+ 0 0 69 1,-0.1 2,-1.2 -2,-0.1 3,-0.4 0.817 107.7 83.6 -80.9 -24.8 -105.7 71.8 36.9 249 250 A K + 0 0 62 -5,-0.3 -2,-0.2 1,-0.2 -1,-0.1 -0.681 34.8 125.8 -86.8 95.4 -104.2 74.3 34.4 250 251 A K S > S+ 0 0 99 -2,-1.2 4,-2.4 -5,-0.1 -1,-0.2 0.631 82.8 47.6 -96.9 -40.3 -104.4 77.8 35.7 251 252 A D H > S+ 0 0 120 -3,-0.4 4,-2.6 2,-0.2 5,-0.2 0.883 110.9 51.1 -66.0 -39.9 -100.7 78.4 35.1 252 253 A E H > S+ 0 0 78 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.893 112.2 46.7 -64.6 -40.0 -100.7 77.0 31.6 253 254 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.925 112.0 51.5 -67.6 -44.8 -103.6 79.2 30.7 254 255 A Q H X S+ 0 0 21 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.936 108.3 51.1 -57.5 -49.4 -101.9 82.2 32.2 255 256 A Q H X S+ 0 0 84 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.895 109.3 49.6 -58.3 -42.5 -98.7 81.6 30.3 256 257 A M H X S+ 0 0 16 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.904 112.7 48.2 -63.3 -41.0 -100.5 81.3 26.9 257 258 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.905 110.1 51.6 -65.1 -42.9 -102.4 84.6 27.6 258 259 A D H X S+ 0 0 11 -4,-2.7 4,-1.9 2,-0.2 5,-0.2 0.944 114.1 43.7 -59.0 -49.9 -99.2 86.4 28.7 259 260 A V H X S+ 0 0 7 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.959 115.1 47.7 -60.3 -53.4 -97.4 85.3 25.5 260 261 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.869 112.0 48.7 -58.3 -43.1 -100.3 86.1 23.2 261 262 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.897 113.2 46.8 -67.1 -40.3 -101.0 89.5 24.6 262 263 A W H X S+ 0 0 3 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.944 113.7 47.0 -68.4 -44.3 -97.4 90.7 24.4 263 264 A R H X S+ 0 0 5 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.865 113.0 50.6 -64.6 -33.7 -96.9 89.4 20.9 264 265 A S H X S+ 0 0 1 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.934 107.3 54.2 -66.3 -47.3 -100.2 91.0 19.9 265 266 A W H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.896 106.0 52.5 -53.4 -45.2 -99.1 94.3 21.4 266 267 A K H X S+ 0 0 9 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.918 110.9 44.2 -61.3 -46.5 -95.9 94.4 19.4 267 268 A L H >X S+ 0 0 16 -4,-1.6 4,-2.3 1,-0.2 3,-0.8 0.892 114.9 52.2 -65.3 -36.0 -97.5 93.9 16.0 268 269 A F H 3X>S+ 0 0 10 -4,-2.3 4,-2.0 1,-0.2 5,-2.0 0.833 100.8 60.7 -67.0 -35.1 -100.1 96.5 17.1 269 270 A S H 3<5S+ 0 0 0 -4,-2.2 -1,-0.2 3,-0.2 61,-0.2 0.638 115.7 33.1 -70.8 -12.6 -97.4 99.0 18.1 270 271 A V H <<5S+ 0 0 9 -3,-0.8 -2,-0.2 -4,-0.6 -1,-0.2 0.719 124.7 39.2-111.8 -32.0 -96.1 99.1 14.5 271 272 A L H <5S+ 0 0 36 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.712 132.6 16.7 -92.5 -22.2 -99.3 98.6 12.4 272 273 A T T X5S+ 0 0 13 -4,-2.0 4,-2.0 -5,-0.2 5,-0.2 0.750 115.4 61.0-116.9 -45.5 -101.8 100.7 14.4 273 274 A G H >>S+ 0 0 2 0, 0.0 4,-1.2 0, 0.0 5,-1.0 0.863 109.9 54.9 -57.6 -36.4 -98.1 104.9 13.9 275 276 A I H >>S+ 0 0 12 3,-0.2 5,-2.1 2,-0.2 4,-0.8 0.932 108.5 45.2 -64.4 -48.2 -101.3 105.3 12.0 276 277 A M H <5S+ 0 0 25 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.909 121.2 35.7 -64.3 -44.6 -103.3 107.0 14.8 277 278 A D H <5S+ 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.518 135.5 13.8 -90.4 -5.0 -100.7 109.5 15.9 278 279 A Y H <5S+ 0 0 2 -4,-1.2 -3,-0.2 -3,-0.2 -2,-0.1 0.619 122.5 45.7-139.5 -34.2 -99.1 110.3 12.5 279 280 A Y T <> - 0 0 28 0, 0.0 3,-2.7 0, 0.0 4,-0.5 -0.208 30.2-117.5 -52.6 138.0 -104.9 114.1 9.8 282 283 A L G >4 S+ 0 0 50 1,-0.3 3,-1.4 2,-0.2 -2,-0.1 0.857 113.9 51.5 -41.8 -51.3 -104.4 116.2 12.9 283 284 A E G 34 S+ 0 0 152 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.512 107.5 54.4 -70.5 -5.1 -108.0 117.5 12.9 284 285 A S G <4 S+ 0 0 12 -3,-2.7 2,-0.9 -4,-0.0 -1,-0.3 0.425 78.2 109.4-107.1 -1.4 -109.4 114.0 12.6 285 286 A R << + 0 0 21 -3,-1.4 3,-0.1 -4,-0.5 -8,-0.0 -0.662 38.2 176.4 -81.6 106.7 -107.6 112.7 15.7 286 287 A N S S- 0 0 139 -2,-0.9 2,-0.3 1,-0.3 -1,-0.2 0.668 70.6 -11.6 -82.5 -18.8 -110.2 112.1 18.3 287 288 A Q S S- 0 0 38 -11,-0.1 -1,-0.3 -3,-0.1 2,-0.1 -0.965 77.7 -91.8-172.0 162.1 -107.7 110.6 20.7 288 289 A S > - 0 0 0 -2,-0.3 4,-3.2 -3,-0.1 5,-0.2 -0.372 37.1-109.8 -81.8 163.6 -104.1 109.4 20.9 289 290 A F H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.875 123.0 49.4 -57.6 -38.5 -102.9 105.8 20.4 290 291 A K H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.920 111.1 47.4 -67.5 -45.1 -102.1 105.7 24.2 291 292 A E H > S+ 0 0 72 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.912 112.4 51.2 -62.4 -40.6 -105.6 107.1 25.1 292 293 A F H X>S+ 0 0 10 -4,-3.2 4,-2.5 1,-0.2 5,-0.6 0.923 111.3 48.2 -60.2 -46.3 -107.1 104.6 22.7 293 294 A M H X>S+ 0 0 0 -4,-2.3 5,-3.7 -5,-0.2 4,-1.1 0.881 112.9 46.6 -62.7 -43.0 -105.2 101.8 24.4 294 295 A L H <>S+ 0 0 74 -4,-2.5 5,-1.1 3,-0.2 -2,-0.2 0.904 120.8 36.0 -69.4 -41.4 -106.0 102.8 27.9 295 296 A E H <5S+ 0 0 101 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.922 131.5 22.4 -79.2 -46.9 -109.8 103.3 27.3 296 297 A W H <5S+ 0 0 98 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.1 0.693 131.9 23.6 -98.8 -21.3 -110.6 100.5 24.8 297 298 A I T X S+ 0 0 69 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.879 106.2 53.0 -60.1 -41.1 -111.1 95.5 29.0 301 302 A F H X S+ 0 0 4 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.911 107.7 51.2 -61.4 -43.8 -108.2 93.0 29.4 302 303 A E H X S+ 0 0 61 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.885 112.1 45.7 -62.1 -40.4 -108.2 93.6 33.2 303 304 A R H X S+ 0 0 182 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.938 114.4 49.2 -68.6 -45.2 -111.9 93.0 33.5 304 305 A Q H X S+ 0 0 70 -4,-2.7 4,-0.9 1,-0.2 -2,-0.2 0.926 113.4 45.1 -57.9 -49.5 -111.7 89.9 31.3 305 306 A L H X>S+ 0 0 1 -4,-3.0 5,-2.8 1,-0.2 4,-0.7 0.900 113.4 50.2 -63.2 -42.3 -108.8 88.4 33.2 306 307 A L H ><5S+ 0 0 128 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.918 109.4 50.6 -61.8 -46.6 -110.3 89.2 36.6 307 308 A D H 3<5S+ 0 0 111 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.676 111.7 50.1 -66.8 -16.6 -113.6 87.6 35.6 308 309 A L H 3<5S- 0 0 22 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.2 0.528 114.7-113.2 -99.2 -8.7 -111.7 84.5 34.4 309 310 A G T <<5S+ 0 0 43 -3,-1.0 -3,-0.2 -4,-0.7 2,-0.2 0.688 75.5 128.9 83.5 17.3 -109.7 84.1 37.6 310 311 A L < - 0 0 9 -5,-2.8 -1,-0.3 -6,-0.2 2,-0.2 -0.570 53.9-118.8-100.7 167.2 -106.5 84.9 35.8 311 312 A D - 0 0 105 -2,-0.2 3,-0.1 -3,-0.1 -1,-0.0 -0.653 29.5 -96.4-104.8 163.0 -103.8 87.5 36.8 312 313 A K - 0 0 116 -2,-0.2 -1,-0.1 1,-0.1 -54,-0.0 -0.571 58.5 -95.1 -72.1 135.9 -102.4 90.5 35.0 313 314 A P > - 0 0 5 0, 0.0 3,-1.7 0, 0.0 4,-0.2 -0.096 30.0-112.7 -51.1 154.8 -99.3 89.5 33.1 314 315 A W T 3 S+ 0 0 120 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.789 116.9 54.4 -59.4 -28.7 -96.0 90.1 34.9 315 316 A Y T 3> S+ 0 0 5 1,-0.2 4,-2.6 2,-0.1 -1,-0.3 0.375 73.8 111.6 -89.9 4.6 -95.1 92.7 32.3 316 317 A W H <> S+ 0 0 9 -3,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.837 76.3 47.2 -47.4 -48.4 -98.2 94.8 32.8 317 318 A D H > S+ 0 0 124 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.929 113.6 48.2 -62.5 -45.0 -96.6 97.9 34.3 318 319 A Q H > S+ 0 0 75 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.915 108.9 54.7 -59.3 -44.6 -93.9 98.0 31.7 319 320 A F H X S+ 0 0 0 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.912 107.1 51.1 -55.4 -44.6 -96.5 97.6 29.0 320 321 A M H >< S+ 0 0 58 -4,-2.1 3,-1.1 -5,-0.2 4,-0.2 0.941 110.9 47.9 -59.1 -48.7 -98.3 100.6 30.5 321 322 A Q H >< S+ 0 0 114 -4,-2.3 3,-2.2 1,-0.2 4,-0.3 0.925 104.8 59.9 -58.4 -46.7 -95.1 102.6 30.4 322 323 A D H >X S+ 0 0 11 -4,-3.0 3,-1.4 1,-0.3 4,-1.0 0.670 82.2 80.7 -59.2 -18.0 -94.3 101.6 26.8 323 324 A L T << S+ 0 0 1 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.721 94.1 52.2 -61.7 -17.0 -97.6 103.2 25.6 324 325 A D T <4 S+ 0 0 45 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.648 125.9 16.1 -90.1 -18.6 -95.6 106.4 25.7 325 326 A E T X> S+ 0 0 41 -3,-1.4 3,-1.6 -4,-0.3 4,-1.4 0.814 99.9 71.7-120.0 -61.4 -92.7 105.1 23.6 326 327 A T H 3X S+ 0 0 13 -4,-1.0 4,-2.3 1,-0.3 3,-0.5 0.780 100.5 46.1 -33.4 -60.7 -92.8 102.0 21.5 327 328 A H H 3> S+ 0 0 0 -5,-0.4 4,-2.2 1,-0.2 -1,-0.3 0.787 107.1 58.9 -63.7 -25.3 -95.0 103.1 18.6 328 329 A H H <> S+ 0 0 1 -3,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.915 110.4 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