==== 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 ISOMERASE 20-JAN-05 2BI8 . COMPND 2 MOLECULE: UDP-GALACTOPYRANOSE MUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR K.BEIS,V.SRIKANNATHASAN,J.H.NAISMITH . 383 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18273.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 35 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.6 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 2 0 0 2 1 3 1 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 2 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 PARALLEL BRIDGES PER LADDER . 1 1 4 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 1 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 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 K 0 0 101 0, 0.0 2,-0.7 0, 0.0 25,-0.0 0.000 360.0 360.0 360.0 116.2 -61.7 -5.7 2.0 2 3 A S - 0 0 61 24,-0.1 2,-0.2 1,-0.0 24,-0.1 -0.604 360.0-146.0 -69.7 108.3 -59.8 -2.5 0.8 3 4 A K - 0 0 72 -2,-0.7 24,-2.1 18,-0.1 2,-0.8 -0.507 8.0-127.2 -86.5 146.8 -56.5 -2.9 2.6 4 5 A K E -a 27 0A 96 -2,-0.2 223,-3.0 22,-0.2 224,-1.1 -0.837 34.0-170.8 -93.1 109.4 -54.3 -0.0 4.0 5 6 A I E -ab 28 228A 0 22,-2.0 24,-3.1 -2,-0.8 2,-0.5 -0.854 16.6-160.1-109.4 128.7 -50.8 -0.4 2.6 6 7 A L E -ab 29 229A 0 222,-2.0 224,-2.5 -2,-0.4 2,-0.5 -0.931 10.8-166.3-100.2 129.5 -47.6 1.4 3.4 7 8 A I E -ab 30 230A 1 22,-3.2 24,-2.4 -2,-0.5 2,-0.9 -0.973 10.4-151.7-114.7 125.6 -44.8 1.3 0.8 8 9 A V E S+ab 31 231A 14 222,-3.0 224,-2.2 -2,-0.5 24,-0.2 -0.797 70.1 30.2 -97.8 97.4 -41.3 2.4 1.8 9 10 A G - 0 0 9 22,-2.5 23,-0.2 -2,-0.9 22,-0.1 -0.044 58.9-140.9 123.8 131.6 -39.7 3.7 -1.4 10 11 A A + 0 0 0 26,-0.2 28,-2.3 4,-0.2 22,-0.1 0.035 68.8 107.1-108.8 24.8 -40.9 5.5 -4.6 11 12 A G S > S- 0 0 13 26,-0.2 4,-2.9 27,-0.2 5,-0.3 -0.049 96.3 -70.7 -80.5-171.6 -38.6 3.6 -7.0 12 13 A F H > S+ 0 0 7 26,-0.5 4,-2.9 1,-0.2 5,-0.4 0.933 133.6 52.4 -50.2 -49.9 -39.7 0.8 -9.4 13 14 A S H > S+ 0 0 12 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.945 116.7 37.5 -50.1 -58.0 -40.4 -1.7 -6.6 14 15 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.929 119.3 47.2 -64.1 -47.9 -42.6 0.7 -4.6 15 16 A A H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.898 114.8 45.2 -62.0 -46.3 -44.4 2.3 -7.6 16 17 A V H X S+ 0 0 0 -4,-2.9 4,-2.0 -5,-0.3 5,-0.2 0.906 116.5 43.8 -70.6 -44.7 -45.1 -1.0 -9.4 17 18 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.4 5,-0.3 0.976 115.4 52.1 -59.4 -50.8 -46.4 -2.8 -6.2 18 19 A G H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.3 -2,-0.2 0.888 110.6 45.3 -48.5 -50.8 -48.3 0.3 -5.3 19 20 A R H X S+ 0 0 36 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.879 111.4 52.0 -67.4 -41.3 -50.1 0.7 -8.7 20 21 A Q H X S+ 0 0 47 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.913 116.0 41.6 -59.1 -43.9 -51.0 -3.1 -8.9 21 22 A L H ><>S+ 0 0 0 -4,-2.3 5,-1.8 -5,-0.2 3,-0.9 0.884 111.3 55.2 -72.0 -40.4 -52.6 -2.8 -5.5 22 23 A A H ><5S+ 0 0 1 -4,-2.8 3,-1.9 -5,-0.3 -2,-0.2 0.889 102.2 58.1 -59.6 -41.2 -54.2 0.5 -6.1 23 24 A E H 3<5S+ 0 0 100 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.703 101.0 56.5 -65.9 -20.6 -56.0 -0.8 -9.2 24 25 A K T <<5S- 0 0 139 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.170 128.0 -97.3 -96.1 15.1 -57.6 -3.5 -7.0 25 26 A G T < 5S+ 0 0 35 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.509 76.8 141.8 92.2 5.6 -59.1 -0.8 -4.8 26 27 A H < - 0 0 12 -5,-1.8 2,-1.0 -24,-0.1 -1,-0.3 -0.438 56.2-117.8 -78.6 153.0 -56.5 -0.8 -2.0 27 28 A Q E -a 4 0A 96 -24,-2.1 -22,-2.0 -2,-0.1 2,-0.5 -0.799 35.6-165.7 -97.3 99.3 -55.4 2.4 -0.3 28 29 A V E -ac 5 210A 2 181,-2.2 183,-2.4 -2,-1.0 2,-0.6 -0.721 10.9-168.5 -94.5 125.4 -51.7 2.7 -1.0 29 30 A H E -ac 6 211A 25 -24,-3.1 -22,-3.2 -2,-0.5 2,-0.5 -0.946 7.9-168.4-115.1 113.4 -49.5 5.2 0.9 30 31 A I E -ac 7 212A 0 181,-3.1 183,-2.8 -2,-0.6 2,-0.4 -0.888 5.0-175.6-107.4 127.4 -46.0 5.6 -0.6 31 32 A I E -ac 8 213A 2 -24,-2.4 -22,-2.5 -2,-0.5 2,-0.3 -0.934 5.4-176.4-120.3 145.9 -43.3 7.4 1.3 32 33 A D - 0 0 14 181,-2.1 184,-2.5 -2,-0.4 183,-0.4 -0.975 26.0-147.8-143.9 131.1 -39.7 8.4 0.3 33 34 A Q S S+ 0 0 117 -2,-0.3 184,-0.2 182,-0.3 -1,-0.1 0.745 81.9 84.4 -61.5 -27.0 -36.9 10.1 2.3 34 35 A R S S- 0 0 47 2,-0.2 181,-2.9 182,-0.2 182,-0.4 -0.345 89.5-120.6 -75.4 158.9 -35.7 11.8 -0.9 35 36 A D S S+ 0 0 107 179,-0.2 2,-0.3 180,-0.1 -1,-0.1 0.192 94.8 44.6 -82.5 17.1 -37.3 15.0 -2.2 36 37 A H S S- 0 0 27 6,-0.0 3,-0.4 0, 0.0 -2,-0.2 -0.992 79.6-116.8-158.1 151.1 -38.2 13.2 -5.4 37 38 A I S S+ 0 0 21 -2,-0.3 -26,-0.2 1,-0.2 165,-0.1 -0.185 78.7 68.7 -73.9 175.5 -39.7 9.9 -6.7 38 39 A G S > S- 0 0 0 -28,-2.3 3,-1.5 163,-0.1 -26,-0.5 0.049 74.2-141.7 106.0 -27.0 -38.0 7.4 -8.9 39 40 A G G > S- 0 0 10 -3,-0.4 3,-1.6 1,-0.2 17,-0.1 -0.364 74.5 -18.2 61.3-144.0 -35.4 5.9 -6.5 40 41 A N G 3 S+ 0 0 18 1,-0.3 16,-0.4 15,-0.1 -1,-0.2 0.594 135.5 65.8 -72.1 -5.3 -32.0 5.3 -8.2 41 42 A S G < S+ 0 0 15 -3,-1.5 156,-0.3 14,-0.1 -1,-0.3 0.478 76.7 129.6 -90.9 -3.7 -33.7 5.3 -11.7 42 43 A Y < - 0 0 45 -3,-1.6 13,-1.2 155,-0.1 14,-0.7 -0.217 33.1-179.9 -56.9 134.3 -34.5 9.0 -11.2 43 44 A D E -E 54 0B 4 11,-0.2 2,-0.3 12,-0.1 11,-0.2 -0.932 3.1-174.3-131.2 158.2 -33.5 11.5 -13.9 44 45 A A E -E 53 0B 30 9,-1.8 9,-3.1 -2,-0.3 2,-0.7 -0.984 31.2-103.9-151.0 151.6 -34.0 15.3 -14.2 45 46 A R E -E 52 0B 91 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.742 35.4-124.3 -85.3 115.3 -33.4 18.0 -16.8 46 47 A D > - 0 0 24 5,-2.6 4,-2.5 -2,-0.7 5,-0.1 -0.355 17.7-140.8 -51.5 129.1 -30.4 20.1 -16.1 47 48 A S T 4 S+ 0 0 124 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.874 95.7 42.7 -69.8 -39.5 -31.6 23.7 -15.9 48 49 A E T 4 S+ 0 0 144 1,-0.1 -1,-0.2 3,-0.1 246,-0.1 0.841 131.3 22.5 -73.1 -36.3 -28.6 25.3 -17.8 49 50 A T T 4 S- 0 0 15 2,-0.1 245,-0.2 244,-0.1 -2,-0.2 0.642 88.5-136.1-107.7 -20.2 -28.3 22.7 -20.5 50 51 A N < + 0 0 88 -4,-2.5 2,-0.4 1,-0.3 -3,-0.1 0.651 52.3 149.3 61.2 19.8 -31.8 21.1 -20.6 51 52 A V - 0 0 1 -5,-0.1 -5,-2.6 1,-0.1 2,-0.7 -0.686 56.0-118.8 -79.3 130.5 -30.1 17.6 -20.9 52 53 A M E -E 45 0B 9 -2,-0.4 2,-0.5 -7,-0.2 -7,-0.2 -0.614 38.0-159.4 -60.3 108.3 -31.9 14.7 -19.3 53 54 A V E -E 44 0B 2 -9,-3.1 -9,-1.8 -2,-0.7 2,-1.1 -0.834 18.6-138.8-100.4 129.0 -29.4 13.7 -16.6 54 55 A H E > -E 43 0B 4 -2,-0.5 3,-1.7 -11,-0.2 -11,-0.2 -0.770 23.5-160.5 -83.7 101.9 -29.5 10.2 -15.1 55 56 A V T 3 S+ 0 0 38 -13,-1.2 -1,-0.2 -2,-1.1 -12,-0.1 0.800 81.9 39.3 -63.3 -38.3 -28.8 11.4 -11.6 56 57 A Y T 3 S- 0 0 25 -14,-0.7 -1,-0.3 -16,-0.4 -13,-0.1 -0.055 128.3 -73.9-102.7 30.1 -27.6 8.1 -10.1 57 58 A G S < S- 0 0 4 -3,-1.7 -1,-0.4 2,-0.1 196,-0.0 -0.189 79.6 -26.4 101.8 165.6 -25.6 7.0 -13.1 58 59 A P - 0 0 21 0, 0.0 2,-0.5 0, 0.0 -5,-0.0 -0.231 53.0-167.1 -51.4 128.3 -26.4 5.6 -16.6 59 60 A H + 0 0 37 -18,-0.1 2,-0.5 2,-0.0 138,-0.1 -0.948 7.7 179.2-122.1 111.2 -29.7 3.7 -16.8 60 61 A I - 0 0 18 -2,-0.5 2,-0.5 132,-0.1 291,-0.2 -0.941 22.4-136.2-111.2 123.9 -30.2 1.7 -19.9 61 62 A F E +F 191 0C 2 130,-1.2 130,-2.0 -2,-0.5 2,-0.3 -0.715 35.9 153.8 -89.7 127.6 -33.4 -0.3 -20.2 62 63 A H E +F 190 0C 10 -2,-0.5 290,-0.4 128,-0.2 2,-0.3 -0.982 7.1 159.4-152.8 133.4 -33.2 -3.8 -21.5 63 64 A T E -F 189 0C 0 126,-2.6 126,-2.8 -2,-0.3 -2,-0.0 -0.992 36.9-159.6-153.9 150.4 -35.3 -6.9 -21.1 64 65 A D S S+ 0 0 102 -2,-0.3 2,-0.8 124,-0.2 -1,-0.1 0.339 75.3 100.9-101.1 -1.8 -36.2 -10.3 -22.6 65 66 A N > - 0 0 65 1,-0.2 4,-2.3 124,-0.1 5,-0.1 -0.766 56.0-167.5 -89.4 109.0 -39.4 -10.2 -20.7 66 67 A E H > S+ 0 0 100 -2,-0.8 4,-2.9 1,-0.2 5,-0.2 0.873 86.2 56.4 -65.4 -38.2 -42.2 -9.2 -23.0 67 68 A T H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.915 109.7 46.2 -57.0 -44.5 -44.7 -8.6 -20.2 68 69 A V H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.912 111.6 51.5 -68.1 -41.7 -42.3 -6.1 -18.6 69 70 A W H X S+ 0 0 44 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.914 109.9 49.0 -58.0 -47.2 -41.6 -4.4 -22.0 70 71 A N H X S+ 0 0 88 -4,-2.9 4,-1.1 1,-0.2 -2,-0.2 0.912 109.1 55.2 -60.3 -40.3 -45.3 -4.0 -22.6 71 72 A Y H >X S+ 0 0 22 -4,-2.1 4,-0.7 1,-0.2 3,-0.5 0.907 107.7 46.4 -58.4 -49.6 -45.7 -2.6 -19.1 72 73 A V H >X S+ 0 0 0 -4,-2.3 3,-0.8 1,-0.2 4,-0.7 0.869 107.7 57.4 -65.8 -34.4 -43.1 0.2 -19.6 73 74 A N H 3< S+ 0 0 67 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.746 100.1 59.4 -68.1 -21.9 -44.6 1.1 -23.0 74 75 A K H << S+ 0 0 166 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.798 114.5 36.5 -68.0 -29.5 -47.9 1.7 -21.2 75 76 A H H << S+ 0 0 21 -3,-0.8 2,-0.3 -4,-0.7 128,-0.3 0.395 126.1 13.9-109.2 0.8 -46.2 4.3 -19.0 76 77 A A S < S- 0 0 26 -4,-0.7 2,-0.8 -3,-0.1 -1,-0.1 -0.984 75.9 -99.7-163.0 161.9 -43.7 5.9 -21.5 77 78 A E - 0 0 123 -2,-0.3 117,-3.2 -3,-0.1 2,-0.6 -0.860 43.3-145.5 -89.3 112.6 -42.8 6.3 -25.1 78 79 A M E -G 193 0C 23 -2,-0.8 112,-0.0 115,-0.2 -5,-0.0 -0.708 10.7-153.9 -87.7 123.0 -39.9 3.9 -25.5 79 80 A M E -G 192 0C 34 113,-3.5 113,-1.5 -2,-0.6 2,-0.2 -0.761 25.5-106.2 -97.5 135.6 -37.3 5.1 -28.0 80 81 A P E +G 191 0C 115 0, 0.0 2,-0.3 0, 0.0 111,-0.2 -0.463 54.1 158.4 -57.4 125.4 -35.0 2.6 -29.8 81 82 A Y - 0 0 24 109,-1.0 2,-0.5 -2,-0.2 205,-0.0 -0.896 24.3-167.5-155.1 122.0 -31.6 2.9 -28.2 82 83 A V - 0 0 56 -2,-0.3 2,-0.2 -20,-0.0 -20,-0.0 -0.967 25.0-130.5-116.4 117.3 -28.9 0.3 -28.3 83 84 A N - 0 0 6 -2,-0.5 101,-2.3 108,-0.1 2,-0.4 -0.457 25.0-175.8 -73.0 131.2 -26.1 0.9 -25.8 84 85 A R - 0 0 107 -2,-0.2 183,-0.5 99,-0.2 2,-0.4 -0.998 8.2-157.1-129.4 130.1 -22.5 0.8 -27.2 85 86 A V E -H 96 0D 7 11,-0.8 11,-2.5 97,-0.4 2,-0.3 -0.903 5.8-163.4-114.8 133.4 -19.5 1.2 -24.9 86 87 A K E -Hi 95 268D 65 181,-1.6 183,-2.8 -2,-0.4 2,-0.4 -0.783 8.9-154.7-102.6 156.9 -16.0 2.2 -25.6 87 88 A A E -Hi 94 269D 0 7,-2.3 7,-2.9 -2,-0.3 2,-0.5 -1.000 4.3-150.5-132.6 136.7 -13.0 1.7 -23.3 88 89 A T E +Hi 93 270D 31 181,-3.3 183,-1.4 -2,-0.4 184,-0.6 -0.902 37.6 132.5-106.0 129.4 -9.8 3.6 -23.1 89 90 A V E > +H 92 0D 9 3,-2.3 3,-1.0 -2,-0.5 -2,-0.1 -0.901 59.9 22.6-174.7 145.4 -6.7 1.7 -22.0 90 91 A N T 3 S- 0 0 102 -2,-0.3 3,-0.1 1,-0.3 59,-0.0 0.823 128.2 -64.7 58.1 36.4 -3.1 1.3 -23.1 91 92 A G T 3 S+ 0 0 85 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.838 118.4 100.8 54.7 35.7 -3.3 4.7 -24.8 92 93 A Q E < -H 89 0D 77 -3,-1.0 -3,-2.3 2,-0.0 2,-0.5 -0.942 68.1-129.6-142.4 160.7 -5.9 3.2 -27.2 93 94 A V E +H 88 0D 71 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.977 32.1 178.8-118.6 126.5 -9.8 3.2 -27.6 94 95 A F E -H 87 0D 1 -7,-2.9 -7,-2.3 -2,-0.5 2,-0.3 -0.839 30.0-106.2-125.3 159.5 -11.6 -0.1 -28.0 95 96 A S E -H 86 0D 11 -2,-0.3 4,-0.3 -9,-0.2 -9,-0.2 -0.645 44.9-114.5 -78.9 140.7 -15.1 -1.5 -28.4 96 97 A L E S+H 85 0D 19 -11,-2.5 -11,-0.8 -2,-0.3 2,-0.2 -0.933 88.8 45.0-117.2 150.1 -16.6 -3.3 -25.4 97 98 A P S S- 0 0 34 0, 0.0 2,-0.3 0, 0.0 5,-0.2 0.656 107.5 -93.6 -67.1 171.5 -17.4 -6.1 -24.9 98 99 A I + 0 0 8 77,-0.3 79,-2.0 -2,-0.2 2,-0.2 -0.380 67.2 154.5 -58.2 116.8 -14.3 -7.8 -26.3 99 100 A N B > -n 177 0E 1 -4,-0.3 4,-2.5 -2,-0.3 79,-0.2 -0.695 60.0 -72.1-132.3-173.7 -15.2 -8.6 -30.0 100 101 A L H > S+ 0 0 2 79,-2.0 4,-3.1 77,-0.6 5,-0.2 0.860 131.1 48.1 -53.9 -42.7 -13.6 -9.2 -33.3 101 102 A H H > S+ 0 0 94 78,-0.4 4,-2.8 2,-0.2 5,-0.3 0.935 109.7 52.1 -63.7 -46.6 -12.7 -5.5 -33.7 102 103 A T H > S+ 0 0 0 -5,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.920 115.7 42.6 -52.4 -45.7 -11.3 -5.3 -30.1 103 104 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 6,-0.2 0.974 114.0 47.6 -67.1 -58.1 -9.1 -8.3 -31.0 104 105 A N H <>S+ 0 0 11 -4,-3.1 5,-3.3 1,-0.2 -2,-0.2 0.861 118.9 43.2 -53.8 -36.1 -8.0 -7.2 -34.4 105 106 A Q H ><5S+ 0 0 53 -4,-2.8 3,-1.2 -5,-0.2 -1,-0.2 0.921 111.8 52.4 -74.8 -47.0 -7.2 -3.8 -33.0 106 107 A F H 3<5S+ 0 0 31 -4,-3.0 -2,-0.2 -5,-0.3 -3,-0.2 0.923 120.5 32.1 -53.4 -49.6 -5.5 -5.0 -29.8 107 108 A F T 3<5S- 0 0 38 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.160 107.9-116.7 -98.5 17.3 -3.1 -7.3 -31.7 108 109 A S T < 5S+ 0 0 113 -3,-1.2 -3,-0.2 -5,-0.2 2,-0.2 0.942 73.2 134.6 39.7 59.5 -2.8 -5.2 -34.8 109 110 A K < - 0 0 97 -5,-3.3 -1,-0.1 -6,-0.2 -2,-0.0 -0.603 60.7-143.9-126.7-175.5 -4.3 -8.1 -36.8 110 111 A T + 0 0 111 -2,-0.2 5,-0.1 -3,-0.1 6,-0.1 -0.052 38.9 166.6-145.8 28.3 -7.0 -8.7 -39.4 111 112 A C - 0 0 6 -11,-0.1 -7,-0.1 4,-0.1 -2,-0.1 -0.171 31.8-137.5 -56.6 136.2 -8.4 -12.0 -38.2 112 113 A S > - 0 0 45 1,-0.0 4,-1.8 -8,-0.0 5,-0.1 -0.279 44.4 -90.8 -69.8 174.7 -11.7 -13.5 -39.5 113 114 A P H > S+ 0 0 55 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.925 127.8 47.1 -58.8 -47.3 -13.9 -14.9 -36.7 114 115 A D H > S+ 0 0 125 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.807 111.5 51.5 -65.3 -34.0 -12.4 -18.5 -37.0 115 116 A E H > S+ 0 0 104 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.853 108.0 53.1 -68.1 -35.5 -8.9 -17.1 -37.0 116 117 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.849 103.8 55.6 -69.6 -34.9 -9.7 -15.1 -33.9 117 118 A R H X S+ 0 0 141 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.813 109.0 48.1 -62.2 -34.9 -11.0 -18.2 -32.0 118 119 A A H X S+ 0 0 55 -4,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.862 110.7 51.0 -73.3 -38.8 -7.6 -19.8 -32.7 119 120 A L H < S+ 0 0 17 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.913 110.7 47.5 -65.9 -45.4 -5.8 -16.7 -31.5 120 121 A I H >X S+ 0 0 5 -4,-2.5 4,-1.6 1,-0.2 3,-0.6 0.843 113.2 50.1 -64.6 -34.8 -7.8 -16.6 -28.2 121 122 A A H 3< S+ 0 0 75 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.920 113.1 44.3 -68.7 -43.8 -7.1 -20.4 -27.8 122 123 A E T 3< S+ 0 0 161 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.276 116.3 49.5 -84.8 10.4 -3.4 -20.0 -28.4 123 124 A K T <4 S+ 0 0 67 -3,-0.6 21,-0.4 18,-0.2 -1,-0.2 0.553 88.4 98.2-115.1 -27.1 -3.4 -16.9 -26.1 124 125 A G S < S- 0 0 12 -4,-1.6 2,-0.7 17,-0.2 16,-0.3 -0.348 89.2-103.2 -61.1 142.0 -5.3 -18.6 -23.2 125 126 A D - 0 0 70 14,-3.1 2,-1.5 13,-0.1 -1,-0.1 -0.614 27.7-156.4 -77.3 113.6 -3.0 -19.8 -20.5 126 127 A S + 0 0 116 -2,-0.7 -1,-0.1 1,-0.1 3,-0.1 -0.556 68.3 70.9 -87.8 70.4 -2.6 -23.6 -20.8 127 128 A T + 0 0 107 -2,-1.5 -1,-0.1 1,-0.2 13,-0.0 0.183 57.6 80.7-140.6 -92.2 -1.7 -24.3 -17.1 128 129 A I - 0 0 70 1,-0.1 -1,-0.2 2,-0.1 12,-0.0 0.046 57.9-156.9 -43.8 106.6 -3.9 -24.1 -14.1 129 130 A A S S+ 0 0 98 1,-0.3 -1,-0.1 -3,-0.1 -2,-0.0 0.943 84.4 17.2 -47.8 -61.8 -5.8 -27.5 -14.2 130 131 A D S S- 0 0 107 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.865 85.9-140.6-120.0 93.3 -8.7 -26.3 -12.1 131 132 A P + 0 0 9 0, 0.0 37,-0.1 0, 0.0 3,-0.0 -0.338 24.8 173.9 -54.6 124.9 -8.9 -22.5 -11.9 132 133 A Q + 0 0 120 35,-0.1 36,-1.2 -2,-0.1 2,-0.3 0.543 60.0 61.8-105.1 -16.4 -9.9 -21.5 -8.4 133 134 A T B > S-O 167 0F 27 34,-0.3 4,-2.1 35,-0.2 31,-0.2 -0.797 77.3-128.9-118.1 151.0 -9.5 -17.7 -8.9 134 135 A F H > S+ 0 0 9 32,-2.1 4,-2.4 29,-0.9 30,-0.2 0.858 113.0 56.7 -62.5 -37.6 -11.0 -15.0 -11.2 135 136 A E H > S+ 0 0 58 28,-1.2 4,-2.2 31,-0.3 -1,-0.2 0.940 112.7 38.7 -55.4 -51.3 -7.4 -14.1 -12.1 136 137 A E H > S+ 0 0 39 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.756 113.1 55.5 -77.9 -25.6 -6.6 -17.6 -13.3 137 138 A E H X S+ 0 0 20 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.933 111.6 45.1 -66.4 -47.5 -10.0 -18.1 -14.9 138 139 A A H X>S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.9 0.938 112.6 51.1 -57.1 -51.3 -9.4 -15.0 -16.9 139 140 A L H X5S+ 0 0 34 -4,-2.2 -14,-3.1 1,-0.2 4,-0.8 0.858 110.5 48.9 -57.9 -41.4 -5.9 -16.0 -17.8 140 141 A R H <5S+ 0 0 108 -4,-2.0 -1,-0.2 -16,-0.3 -2,-0.2 0.968 118.4 40.8 -60.0 -54.1 -7.1 -19.5 -18.9 141 142 A F H <5S+ 0 0 33 -4,-2.4 -17,-0.2 -17,-0.2 -2,-0.2 0.970 138.2 2.5 -57.4 -64.7 -9.8 -17.9 -21.1 142 143 A I H <5S- 0 0 1 -4,-2.9 4,-0.5 1,-0.3 -3,-0.2 0.481 95.8-128.2-113.6 -10.1 -8.1 -14.8 -22.7 143 144 A G X< - 0 0 1 -5,-0.9 4,-1.2 -4,-0.8 -1,-0.3 -0.297 39.9 -55.8 85.7-170.9 -4.5 -14.9 -21.5 144 145 A K H > S+ 0 0 130 -21,-0.4 4,-2.8 2,-0.2 5,-0.3 0.923 122.1 52.6 -81.9 -51.2 -2.3 -12.2 -19.9 145 146 A E H > S+ 0 0 89 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.907 118.3 39.1 -53.7 -45.5 -2.3 -9.1 -22.1 146 147 A L H >>S+ 0 0 0 -4,-0.5 4,-2.5 2,-0.2 5,-0.5 0.831 112.8 54.6 -76.0 -35.7 -6.1 -9.0 -22.3 147 148 A Y H X>S+ 0 0 2 -4,-1.2 5,-2.5 2,-0.2 4,-2.2 0.960 117.0 38.8 -60.1 -47.5 -6.7 -10.0 -18.6 148 149 A E H <>S+ 0 0 87 -4,-2.8 5,-0.8 3,-0.2 -2,-0.2 0.909 118.1 47.6 -70.0 -45.9 -4.4 -7.1 -17.7 149 150 A A H <5S+ 0 0 4 -4,-2.6 -2,-0.2 -5,-0.3 -3,-0.2 0.926 131.2 14.3 -57.2 -50.3 -5.7 -4.6 -20.3 150 151 A F H <5S+ 0 0 13 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.2 0.606 132.5 27.7-111.2 -16.6 -9.4 -5.2 -19.7 151 152 A F T X S+ 0 0 43 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.877 108.3 47.1 -70.6 -39.2 -11.2 -2.6 -13.7 155 156 A T H X>S+ 0 0 10 -4,-1.9 4,-3.5 -3,-0.2 5,-0.7 0.948 111.3 51.1 -64.0 -50.0 -11.8 -5.1 -10.9 156 157 A I H X5S+ 0 0 45 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.879 118.0 38.9 -55.1 -42.8 -9.4 -3.3 -8.5 157 158 A K H <5S+ 0 0 26 -4,-1.9 -1,-0.2 114,-0.2 -2,-0.2 0.903 122.1 41.2 -73.8 -44.2 -11.1 0.1 -9.1 158 159 A Q H <5S+ 0 0 16 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.865 132.0 20.0 -76.5 -39.0 -14.7 -1.2 -9.2 159 160 A W H <5S- 0 0 82 -4,-3.5 -3,-0.2 2,-0.3 -2,-0.2 0.573 91.3-125.9-111.4 -10.9 -14.5 -3.7 -6.4 160 161 A G S < - 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