==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-AUG-09 3INR . COMPND 2 MOLECULE: UDP-GALACTOPYRANOSE MUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR T.D.GRUBER,L.L.KIESSLING,K.T.FOREST . 761 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34303.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 512 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 67 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 186 24.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.4 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 2 0 2 8 0 2 4 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 2 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 2 8 4 0 0 0 0 0 0 2 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 2 0 2 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 0 223 0, 0.0 2,-1.0 0, 0.0 25,-0.0 0.000 360.0 360.0 360.0 137.9 39.0 -16.1 -10.2 2 3 A S - 0 0 65 24,-0.1 24,-0.1 1,-0.0 23,-0.1 -0.658 360.0-151.1 -74.8 99.2 37.8 -17.3 -6.8 3 4 A K - 0 0 62 -2,-1.0 24,-1.9 1,-0.1 2,-0.6 -0.335 11.5-121.5 -76.8 150.2 35.4 -14.4 -5.8 4 5 A K E -a 27 0A 97 22,-0.2 223,-2.5 24,-0.1 224,-1.4 -0.875 34.1-168.2 -95.8 121.1 34.7 -13.5 -2.1 5 6 A I E -ab 28 228A 0 22,-2.9 24,-3.9 -2,-0.6 2,-0.5 -0.929 15.7-162.8-120.2 123.6 30.9 -13.7 -1.4 6 7 A L E -ab 29 229A 0 222,-2.3 224,-2.8 -2,-0.5 2,-0.5 -0.905 10.4-171.1 -97.3 131.7 28.9 -12.5 1.6 7 8 A I E -ab 30 230A 1 22,-3.3 24,-2.6 -2,-0.5 2,-0.8 -0.980 12.3-150.5-123.5 120.3 25.5 -14.1 2.0 8 9 A V E +ab 31 231A 14 222,-3.5 224,-2.0 -2,-0.5 24,-0.2 -0.818 67.3 26.6 -93.6 104.2 23.1 -12.6 4.6 9 10 A G - 0 0 10 22,-3.3 23,-0.2 -2,-0.8 22,-0.1 0.212 58.5-138.9 118.7 132.5 20.8 -15.4 5.9 10 11 A A + 0 0 0 26,-0.2 28,-2.8 4,-0.2 2,-0.1 -0.175 68.3 108.6-111.1 35.3 21.0 -19.2 6.2 11 12 A G S > S- 0 0 12 27,-0.2 4,-2.7 26,-0.2 5,-0.3 -0.266 95.9 -70.8 -86.7-167.7 17.4 -19.9 5.1 12 13 A F H > S+ 0 0 9 26,-0.4 4,-2.4 1,-0.2 5,-0.3 0.847 132.4 55.3 -54.7 -43.2 16.7 -21.5 1.7 13 14 A S H > S+ 0 0 13 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.956 115.6 36.3 -59.2 -51.0 17.6 -18.4 -0.2 14 15 A G H > S+ 0 0 1 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.925 117.8 50.5 -65.2 -49.4 21.1 -18.1 1.3 15 16 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.919 114.3 43.8 -61.0 -48.5 21.9 -21.8 1.6 16 17 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.932 116.0 45.1 -66.1 -48.9 20.9 -22.5 -2.0 17 18 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.3 5,-0.2 0.970 115.1 49.6 -58.8 -49.7 22.7 -19.5 -3.6 18 19 A G H X S+ 0 0 0 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.862 109.1 53.1 -57.0 -37.1 25.8 -20.2 -1.4 19 20 A R H X S+ 0 0 37 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.886 106.8 50.8 -67.6 -39.2 25.8 -23.9 -2.5 20 21 A Q H < S+ 0 0 49 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.917 115.0 42.9 -63.8 -39.7 25.8 -23.1 -6.2 21 22 A L H ><>S+ 0 0 0 -4,-2.0 5,-2.0 -5,-0.2 3,-1.3 0.863 106.8 58.9 -78.4 -35.0 28.7 -20.7 -5.9 22 23 A A H ><5S+ 0 0 0 -4,-2.1 3,-2.2 1,-0.3 -1,-0.2 0.942 102.1 57.5 -52.5 -45.5 30.8 -22.9 -3.5 23 24 A E T 3<5S+ 0 0 109 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.630 102.9 53.7 -64.9 -15.6 30.6 -25.6 -6.2 24 25 A K T < 5S- 0 0 135 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.138 126.3 -97.0-106.8 16.7 32.3 -23.2 -8.7 25 26 A G T < 5S+ 0 0 32 -3,-2.2 -3,-0.2 1,-0.3 2,-0.2 0.490 76.2 140.2 87.7 4.4 35.2 -22.5 -6.4 26 27 A H < - 0 0 11 -5,-2.0 2,-0.8 -24,-0.1 -1,-0.3 -0.532 55.8-119.6 -81.1 149.3 34.0 -19.2 -4.8 27 28 A Q E -a 4 0A 97 -24,-1.9 -22,-2.9 -2,-0.2 2,-0.6 -0.790 34.8-163.4 -88.9 109.1 34.6 -18.5 -1.1 28 29 A V E -ac 5 210A 5 181,-2.5 183,-2.3 -2,-0.8 2,-0.6 -0.831 12.5-167.2-104.0 122.6 31.2 -18.1 0.4 29 30 A H E -ac 6 211A 26 -24,-3.9 -22,-3.3 -2,-0.6 2,-0.5 -0.951 9.5-172.0-107.6 120.3 30.7 -16.5 3.8 30 31 A I E -ac 7 212A 0 181,-2.9 183,-2.1 -2,-0.6 2,-0.3 -0.947 4.0-175.2-116.0 118.4 27.1 -17.0 5.1 31 32 A I E -ac 8 213A 0 -24,-2.6 -22,-3.3 -2,-0.5 2,-0.3 -0.836 6.8-173.8-113.3 153.7 26.0 -15.2 8.2 32 33 A D - 0 0 15 181,-1.7 184,-2.2 -2,-0.3 183,-0.4 -0.978 24.4-146.1-144.0 134.3 22.8 -15.4 10.2 33 34 A Q S S+ 0 0 126 -2,-0.3 2,-0.2 182,-0.3 184,-0.2 0.619 82.7 80.9 -72.5 -13.3 21.6 -13.3 13.2 34 35 A R S S- 0 0 62 2,-0.2 181,-2.5 182,-0.2 182,-0.3 -0.539 88.8-121.2 -84.9 161.9 19.9 -16.3 14.6 35 36 A D S S+ 0 0 102 179,-0.2 2,-0.3 -2,-0.2 179,-0.1 0.175 94.6 47.0 -84.3 11.1 21.7 -19.1 16.6 36 37 A H S S- 0 0 32 6,-0.0 3,-0.3 162,-0.0 -2,-0.2 -0.982 79.4-121.4-146.9 156.5 20.5 -21.7 14.1 37 38 A I S S+ 0 0 22 -2,-0.3 -26,-0.2 1,-0.1 165,-0.1 -0.211 76.6 74.0 -76.6-179.8 20.4 -22.2 10.4 38 39 A G S > S- 0 0 0 -28,-2.8 3,-1.9 4,-0.1 -26,-0.4 0.126 70.9-145.8 106.4 -24.0 17.2 -22.8 8.4 39 40 A G G > S- 0 0 12 -3,-0.3 3,-1.5 1,-0.3 17,-0.1 -0.294 75.1 -16.0 58.7-141.7 15.5 -19.4 8.4 40 41 A N G 3 S+ 0 0 26 1,-0.3 16,-0.4 15,-0.1 -1,-0.3 0.522 135.7 66.6 -72.9 -7.7 11.7 -19.6 8.6 41 42 A S G < S+ 0 0 11 -3,-1.9 156,-0.3 14,-0.1 -1,-0.3 0.424 73.1 130.9 -89.0 -1.8 11.9 -23.3 7.6 42 43 A Y < + 0 0 49 -3,-1.5 13,-1.3 155,-0.1 14,-0.6 -0.243 31.2 179.3 -59.5 133.9 13.6 -24.4 10.8 43 44 A D E +E 54 0B 4 11,-0.2 2,-0.3 12,-0.1 11,-0.2 -0.919 2.4 171.8-129.7 154.4 12.3 -27.3 12.6 44 45 A A E -E 53 0B 28 9,-2.0 9,-2.8 -2,-0.3 2,-0.3 -0.978 32.8 -96.0-159.6 159.0 13.5 -28.9 15.8 45 46 A R E -E 52 0B 96 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.588 28.7-125.1 -86.9 143.1 12.5 -31.5 18.3 46 47 A D > - 0 0 19 5,-2.2 4,-2.0 -2,-0.3 5,-0.1 -0.688 19.6-134.1 -77.3 135.3 10.7 -30.9 21.5 47 48 A S T 4 S+ 0 0 124 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.934 97.1 39.9 -52.9 -62.1 12.5 -32.4 24.6 48 49 A E T 4 S+ 0 0 135 1,-0.2 -1,-0.2 2,-0.1 246,-0.1 0.890 129.1 24.5 -60.4 -51.8 9.6 -34.0 26.3 49 50 A T T 4 S- 0 0 13 2,-0.1 245,-0.2 244,-0.1 -1,-0.2 0.628 87.8-134.9 -96.4 -17.0 7.7 -35.5 23.4 50 51 A N < + 0 0 87 -4,-2.0 2,-0.3 1,-0.2 -3,-0.1 0.614 52.3 152.8 64.4 10.9 10.4 -35.9 20.8 51 52 A V - 0 0 0 -5,-0.1 -5,-2.2 1,-0.1 2,-0.6 -0.600 50.6-122.7 -70.5 131.1 7.9 -34.4 18.3 52 53 A M E -E 45 0B 19 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.677 32.5-154.6 -72.1 116.8 9.5 -32.5 15.3 53 54 A V E -E 44 0B 7 -9,-2.8 -9,-2.0 -2,-0.6 2,-1.0 -0.830 17.3-142.3-103.9 128.7 8.1 -29.0 15.5 54 55 A H E > -E 43 0B 7 -2,-0.4 3,-1.3 -11,-0.2 -11,-0.2 -0.841 25.9-164.5 -86.2 97.3 7.8 -26.7 12.5 55 56 A V T 3 S+ 0 0 49 -13,-1.3 -1,-0.2 -2,-1.0 -12,-0.1 0.801 77.6 36.0 -68.0 -35.9 8.7 -23.7 14.5 56 57 A Y T 3 S- 0 0 37 -14,-0.6 -1,-0.3 1,-0.4 -13,-0.1 0.075 131.7 -54.2-108.8 22.5 7.6 -20.9 12.1 57 58 A G S < S- 0 0 8 -3,-1.3 -1,-0.4 2,-0.1 -2,-0.0 -0.241 75.9 -53.8 121.9 146.9 4.6 -22.7 10.8 58 59 A P - 0 0 22 0, 0.0 2,-0.4 0, 0.0 -5,-0.0 -0.288 53.6-158.4 -37.3 129.7 3.6 -26.0 9.1 59 60 A H - 0 0 27 -18,-0.1 2,-0.6 2,-0.0 138,-0.1 -0.862 11.6-176.8-129.4 96.4 6.0 -26.2 6.1 60 61 A I - 0 0 16 -2,-0.4 2,-0.4 132,-0.1 291,-0.2 -0.846 21.6-135.5 -97.6 118.4 4.5 -28.5 3.5 61 62 A F E +F 191 0C 0 130,-1.6 130,-2.1 -2,-0.6 2,-0.3 -0.592 36.1 159.8 -73.4 127.8 6.7 -29.1 0.5 62 63 A H E +F 190 0C 15 -2,-0.4 290,-0.3 128,-0.2 2,-0.3 -0.947 4.0 151.8-153.4 130.0 4.8 -28.9 -2.9 63 64 A T E -F 189 0C 0 126,-2.7 126,-2.9 -2,-0.3 -2,-0.0 -0.996 42.1-158.0-154.8 152.9 6.0 -28.3 -6.4 64 65 A D S S+ 0 0 108 -2,-0.3 2,-0.9 124,-0.2 -1,-0.1 0.306 76.0 101.1-101.1 1.1 5.4 -28.9 -10.1 65 66 A N > - 0 0 63 1,-0.2 4,-2.8 124,-0.1 5,-0.2 -0.762 52.3-172.0 -96.4 100.1 9.1 -28.1 -10.8 66 67 A E H > S+ 0 0 98 -2,-0.9 4,-3.0 1,-0.2 5,-0.3 0.877 84.0 58.4 -67.1 -33.9 10.9 -31.4 -11.2 67 68 A T H > S+ 0 0 102 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.966 110.8 42.5 -55.7 -50.6 14.3 -29.7 -11.2 68 69 A V H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.911 113.1 53.8 -64.6 -42.1 13.6 -28.3 -7.7 69 70 A W H X S+ 0 0 39 -4,-2.8 4,-1.1 1,-0.2 -1,-0.2 0.900 109.9 46.3 -59.2 -43.0 12.1 -31.6 -6.6 70 71 A N H X S+ 0 0 85 -4,-3.0 4,-0.9 1,-0.2 -2,-0.2 0.902 109.3 57.4 -65.6 -40.5 15.3 -33.5 -7.7 71 72 A Y H >< S+ 0 0 22 -4,-2.6 3,-1.1 -5,-0.3 4,-0.3 0.930 107.6 44.0 -55.1 -48.2 17.5 -30.9 -6.0 72 73 A I H >< S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.3 4,-0.4 0.795 105.2 64.7 -75.5 -21.3 15.9 -31.3 -2.6 73 74 A N H 3< S+ 0 0 61 -4,-1.1 -1,-0.3 1,-0.3 3,-0.2 0.720 95.1 59.4 -72.5 -15.6 16.0 -35.1 -3.1 74 75 A K T << S+ 0 0 158 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.614 113.4 38.9 -78.3 -11.6 19.8 -34.9 -3.1 75 76 A H S < S+ 0 0 23 -3,-1.3 2,-0.3 -4,-0.3 128,-0.3 0.265 123.3 13.2-126.1 6.7 19.6 -33.4 0.4 76 77 A A S S- 0 0 25 -4,-0.4 2,-0.9 -3,-0.2 -1,-0.2 -0.969 73.1-103.3-167.7 164.2 16.9 -35.3 2.1 77 78 A E - 0 0 114 -2,-0.3 117,-3.2 -3,-0.1 2,-0.6 -0.856 40.7-146.4 -94.5 104.6 14.7 -38.3 2.0 78 79 A M E -G 193 0C 23 -2,-0.9 112,-0.1 115,-0.2 3,-0.0 -0.628 13.2-156.1 -76.6 116.4 11.3 -36.9 0.9 79 80 A M E -G 192 0C 19 113,-3.6 113,-1.9 -2,-0.6 -1,-0.0 -0.683 25.4-102.0 -91.9 146.7 8.4 -38.8 2.5 80 81 A P E +G 191 0C 101 0, 0.0 2,-0.3 0, 0.0 111,-0.2 -0.372 50.7 162.8 -65.7 143.1 5.0 -38.9 1.0 81 82 A Y - 0 0 18 109,-0.7 2,-0.5 -20,-0.1 205,-0.0 -0.875 21.7-162.2-161.0 128.4 2.7 -36.6 2.8 82 83 A V - 0 0 50 -2,-0.3 2,-0.5 2,-0.0 108,-0.0 -0.975 21.2-132.4-121.7 118.6 -0.7 -35.3 1.6 83 84 A N + 0 0 10 -2,-0.5 101,-3.2 102,-0.0 2,-0.5 -0.596 28.4 175.6 -74.3 120.9 -2.1 -32.2 3.3 84 85 A R - 0 0 49 -2,-0.5 183,-0.3 99,-0.2 2,-0.2 -0.888 13.7-160.6-130.4 95.3 -5.7 -32.8 4.2 85 86 A V - 0 0 5 -2,-0.5 11,-2.6 97,-0.3 2,-0.3 -0.554 2.3-158.9 -84.8 141.1 -7.1 -29.9 6.2 86 87 A K E -Hi 95 268D 5 181,-1.9 183,-3.3 -2,-0.2 2,-0.4 -0.766 5.2-152.0-108.3 162.5 -10.2 -30.1 8.4 87 88 A A E -Hi 94 269D 0 7,-2.5 7,-3.5 -2,-0.3 2,-0.5 -0.996 5.1-151.5-139.1 133.2 -12.4 -27.2 9.5 88 89 A T E +Hi 93 270D 24 181,-3.1 183,-1.6 -2,-0.4 184,-0.6 -0.882 36.5 135.4-101.8 124.5 -14.6 -26.7 12.5 89 90 A V E > +H 92 0D 7 3,-2.4 3,-1.4 -2,-0.5 -2,-0.1 -0.941 59.4 13.8-162.3 148.5 -17.6 -24.4 12.2 90 91 A N T 3 S- 0 0 113 -2,-0.3 3,-0.1 1,-0.3 59,-0.0 0.824 127.4 -58.8 55.5 35.6 -21.3 -24.3 13.1 91 92 A G T 3 S+ 0 0 48 1,-0.2 2,-0.3 403,-0.0 -1,-0.3 0.752 119.9 96.0 70.2 22.5 -20.9 -27.3 15.5 92 93 A Q E < -H 89 0D 52 -3,-1.4 -3,-2.4 402,-0.1 2,-0.5 -0.938 68.9-127.6-141.0 162.8 -19.7 -29.5 12.7 93 94 A V E -H 88 0D 3 400,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.956 31.2-171.1-118.3 128.6 -16.4 -30.7 11.2 94 95 A F E -H 87 0D 0 -7,-3.5 -7,-2.5 -2,-0.5 2,-0.4 -0.829 25.1-115.6-122.4 158.9 -15.7 -30.4 7.5 95 96 A S E -H 86 0D 3 -2,-0.3 4,-0.5 -9,-0.2 -9,-0.2 -0.748 44.1-123.4 -83.8 130.0 -13.4 -31.3 4.8 96 97 A L S S+ 0 0 13 -11,-2.6 -11,-0.3 -2,-0.4 2,-0.1 -0.851 79.2 48.6-118.3 162.9 -11.4 -28.5 3.1 97 98 A P S S- 0 0 7 0, 0.0 5,-0.2 0, 0.0 79,-0.1 0.681 107.4 -87.6 -67.7 168.6 -10.8 -27.3 0.5 98 99 A I S S+ 0 0 5 77,-0.2 79,-3.0 -2,-0.1 2,-0.3 -0.152 70.4 153.1 -47.8 112.2 -14.4 -27.0 -0.6 99 100 A N > - 0 0 0 -4,-0.5 4,-2.6 77,-0.2 5,-0.2 -0.808 61.1 -78.1-132.9-175.8 -15.2 -30.3 -2.3 100 101 A L H > S+ 0 0 0 79,-2.4 4,-2.3 -2,-0.3 5,-0.2 0.816 128.8 51.1 -51.9 -35.3 -18.1 -32.6 -3.0 101 102 A H H > S+ 0 0 3 78,-0.4 4,-2.8 2,-0.2 -1,-0.3 0.928 110.2 48.5 -69.5 -41.5 -18.0 -34.0 0.5 102 103 A T H > S+ 0 0 0 -5,-0.2 4,-2.8 -3,-0.2 -2,-0.2 0.905 113.4 47.2 -59.8 -44.3 -18.1 -30.5 2.0 103 104 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.925 113.4 47.7 -65.9 -44.5 -21.0 -29.5 -0.2 104 105 A N H <>S+ 0 0 4 -4,-2.3 5,-1.9 -5,-0.2 4,-0.4 0.891 116.7 44.0 -68.2 -35.0 -23.0 -32.7 0.6 105 106 A Q H ><5S+ 0 0 9 -4,-2.8 3,-0.6 3,-0.2 -2,-0.2 0.918 114.0 47.5 -71.0 -44.5 -22.4 -32.3 4.2 106 107 A F H 3<5S+ 0 0 39 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.938 123.5 31.8 -65.8 -46.5 -23.1 -28.6 4.5 107 108 A F T 3<5S- 0 0 25 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.230 107.3-120.6 -94.8 9.7 -26.4 -28.6 2.5 108 109 A S T < 5 + 0 0 95 -3,-0.6 2,-0.3 -4,-0.4 -3,-0.2 0.919 66.3 131.6 47.6 60.4 -27.4 -32.2 3.6 109 110 A K < - 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0 0 34 -5,-1.4 2,-0.6 -6,-0.3 -1,-0.2 -0.980 66.1-118.0-133.8 149.1 -7.6 -68.0 0.9 728 349 B Y - 0 0 136 -2,-0.3 2,-0.4 -34,-0.1 -35,-0.1 -0.779 42.5-174.0 -82.3 121.0 -8.2 -64.3 0.1 729 350 B L - 0 0 28 -2,-0.6 -7,-0.2 4,-0.0 -2,-0.0 -0.978 21.4-134.7-125.5 125.0 -4.8 -63.0 -0.8 730 351 B D > - 0 0 48 -2,-0.4 4,-2.3 1,-0.1 5,-0.1 -0.193 34.3-107.2 -58.0 161.8 -3.7 -59.4 -1.6 731 352 B M H > S+ 0 0 19 -287,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 119.9 52.2 -63.1 -39.9 -1.4 -59.0 -4.6 732 353 B D H > S+ 0 0 16 -286,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.918 111.2 45.3 -64.0 -48.9 1.6 -58.2 -2.4 733 354 B V H > S+ 0 0 51 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.881 112.1 53.6 -58.4 -39.2 1.1 -61.4 -0.3 734 355 B T H X S+ 0 0 15 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.942 112.7 43.3 -64.6 -44.2 0.6 -63.4 -3.5 735 356 B I H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.932 113.3 50.9 -67.0 -45.0 3.9 -62.1 -4.9 736 357 B A H X S+ 0 0 31 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.923 113.4 45.6 -56.4 -50.9 5.7 -62.6 -1.6 737 358 B E H X S+ 0 0 39 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.901 112.0 51.9 -62.8 -36.1 4.4 -66.3 -1.5 738 359 B A H X S+ 0 0 4 -4,-2.3 4,-2.3 -5,-0.3 5,-0.2 0.921 109.5 48.9 -66.7 -42.4 5.3 -66.9 -5.1 739 360 B L H X S+ 0 0 28 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.911 113.7 46.9 -60.8 -42.9 8.8 -65.7 -4.7 740 361 B K H X S+ 0 0 104 -4,-2.0 4,-2.6 -5,-0.2 -2,-0.2 0.909 109.2 54.8 -65.7 -40.8 9.2 -67.8 -1.6 741 362 B T H X S+ 0 0 2 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.915 109.9 45.5 -57.8 -50.7 7.7 -70.8 -3.5 742 363 B A H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.868 112.2 53.6 -56.9 -40.5 10.3 -70.6 -6.4 743 364 B E H X S+ 0 0 98 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.891 108.4 47.9 -62.4 -44.9 13.1 -70.1 -3.8 744 365 B V H X S+ 0 0 32 -4,-2.6 4,-1.0 2,-0.2 -1,-0.2 0.888 113.5 49.1 -64.4 -39.7 12.0 -73.3 -1.9 745 366 B Y H >X S+ 0 0 8 -4,-1.9 4,-1.7 2,-0.2 3,-0.5 0.925 110.7 48.6 -65.9 -47.9 11.9 -75.2 -5.3 746 367 B L H 3X S+ 0 0 32 -4,-2.9 4,-1.5 1,-0.3 -2,-0.2 0.893 112.9 48.6 -61.9 -39.5 15.3 -74.0 -6.4 747 368 B N H 3X S+ 0 0 77 -4,-2.3 4,-1.6 1,-0.2 -1,-0.3 0.672 105.2 58.9 -68.9 -24.3 16.7 -75.0 -3.0 748 369 B S H <<>S+ 0 0 9 -4,-1.0 5,-3.2 -3,-0.5 -1,-0.2 0.829 106.3 49.2 -75.8 -33.0 15.1 -78.4 -3.3 749 370 B L H ><5S+ 0 0 51 -4,-1.7 3,-0.8 3,-0.2 -2,-0.2 0.907 112.4 45.1 -70.1 -42.5 17.0 -79.1 -6.5 750 371 B T H 3<5S+ 0 0 106 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.900 119.0 42.5 -73.2 -36.0 20.4 -78.1 -5.2 751 372 B D T 3<5S- 0 0 97 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.395 107.7-125.0 -81.7 4.5 19.9 -80.0 -2.0 752 373 B N T < 5 + 0 0 150 -3,-0.8 -3,-0.2 1,-0.2 -4,-0.1 0.952 63.4 143.1 43.6 52.3 18.4 -83.0 -3.8 753 374 B Q < - 0 0 124 -5,-3.2 2,-0.3 -6,-0.1 -1,-0.2 -0.874 57.2 -97.5-117.6 156.1 15.3 -82.7 -1.6 754 375 B P - 0 0 110 0, 0.0 -5,-0.0 0, 0.0 -39,-0.0 -0.526 35.4-123.5 -74.8 135.6 11.6 -83.2 -2.3 755 376 B M - 0 0 23 -2,-0.3 -38,-0.3 1,-0.1 -39,-0.2 -0.618 31.2-121.5 -75.0 123.3 9.5 -80.1 -3.0 756 377 B P - 0 0 59 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.215 8.8-125.4 -70.5 165.2 6.6 -79.8 -0.7 757 378 B V S S+ 0 0 12 1,-0.2 -38,-2.5 -39,-0.1 2,-0.4 0.769 97.9 27.2 -81.6 -35.6 3.0 -79.6 -1.8 758 379 B F - 0 0 20 -40,-0.2 -1,-0.2 -46,-0.1 -38,-0.1 -0.986 57.4-167.0-123.8 145.7 2.3 -76.4 0.1 759 380 B T S S+ 0 0 38 -40,-0.4 2,-0.3 -2,-0.4 -39,-0.1 0.249 80.5 47.6-110.1 6.0 4.9 -73.7 1.0 760 381 B V S S- 0 0 47 -19,-0.0 2,-0.3 0, 0.0 -2,-0.0 -0.881 95.0-101.2-132.1 165.7 2.6 -71.9 3.4 761 382 B S + 0 0 109 -2,-0.3 -2,-0.1 1,-0.1 0, 0.0 -0.689 45.3 154.9 -89.1 147.5 0.4 -73.4 6.2 762 383 B V 0 0 24 -2,-0.3 -1,-0.1 -4,-0.1 -54,-0.1 0.491 360.0 360.0-142.5 -10.5 -3.4 -73.9 5.5 763 384 B G 0 0 86 -55,-0.1 -1,-0.0 -59,-0.0 -62,-0.0 -0.562 360.0 360.0-103.3 360.0 -4.6 -76.8 7.8