==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-APR-10 3MPG . COMPND 2 MOLECULE: DIHYDROOROTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR B.D.SANTARSIERO,S.MEHBOOB,M.E.JOHNSON . 852 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32304.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 580 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 75 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.8 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 0 5 4 2 2 0 1 1 1 6 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 5 3 7 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 0 5 2 0 0 2 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 . 5 0 2 2 0 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 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 1 A M 0 0 106 0, 0.0 25,-1.0 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 156.0 18.8 -7.9 50.7 2 2 A N E +A 25 0A 32 23,-0.2 40,-1.4 415,-0.1 2,-0.3 -0.706 360.0 178.6-169.8 111.9 16.1 -10.5 49.8 3 3 A Y E -Ab 24 42A 51 21,-1.8 21,-2.8 -2,-0.2 2,-0.3 -0.839 9.4-165.6-116.4 154.5 12.6 -10.0 48.4 4 4 A L E -Ab 23 43A 8 38,-1.4 40,-2.6 -2,-0.3 2,-0.6 -0.849 9.1-154.6-143.5 103.3 9.9 -12.5 47.5 5 5 A F E -Ab 22 44A 1 17,-2.3 17,-1.5 -2,-0.3 2,-0.3 -0.685 21.1-159.1 -80.8 117.9 6.9 -11.4 45.4 6 6 A K E + b 0 45A 45 38,-2.7 40,-1.8 -2,-0.6 41,-0.5 -0.702 54.9 5.7-103.2 151.1 4.0 -13.7 46.1 7 7 A N E S+ 0 0 78 -2,-0.3 41,-3.0 38,-0.2 42,-0.3 0.943 88.1 129.6 46.1 72.3 0.8 -14.5 44.1 8 8 A G E -A 20 0A 2 12,-1.9 12,-0.9 -3,-0.2 2,-0.3 -0.520 45.7-129.6-130.5-161.6 1.5 -12.7 40.9 9 9 A R E +Ac 19 50A 91 40,-0.8 42,-3.8 10,-0.3 2,-0.3 -0.978 25.5 162.5-153.7 155.6 1.4 -13.4 37.1 10 10 A Y E -A 18 0A 29 8,-0.5 8,-1.4 -2,-0.3 2,-0.9 -0.968 45.6 -73.1-163.7 179.0 3.7 -12.8 34.2 11 11 A M E -A 17 0A 34 40,-0.4 357,-0.2 -2,-0.3 6,-0.2 -0.765 49.8-146.6 -87.7 106.4 4.8 -13.6 30.7 12 12 A N - 0 0 26 4,-2.4 3,-0.1 -2,-0.9 -1,-0.0 -0.078 37.3 -88.1 -63.7 172.1 6.3 -17.1 30.7 13 13 A E S S+ 0 0 147 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.306 128.4 47.1 -67.8 14.1 9.2 -17.9 28.3 14 14 A E S S- 0 0 152 2,-0.2 -1,-0.2 0, 0.0 -3,-0.1 0.689 119.0 -94.3-120.7 -45.8 6.5 -18.9 25.8 15 15 A G S S+ 0 0 10 1,-0.4 332,-0.2 -3,-0.1 2,-0.1 0.215 82.6 105.0 149.0 -21.2 3.9 -16.1 25.8 16 16 A K - 0 0 167 -5,-0.1 -4,-2.4 331,-0.1 2,-0.6 -0.395 68.5-113.6 -86.3 166.0 1.0 -16.9 28.2 17 17 A I E +A 11 0A 83 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.888 38.1 176.0-102.7 114.5 0.3 -15.4 31.6 18 18 A V E -A 10 0A 60 -8,-1.4 -8,-0.5 -2,-0.6 -10,-0.1 -0.975 35.5-110.3-125.7 126.9 0.7 -17.9 34.4 19 19 A A E +A 9 0A 50 -2,-0.4 -10,-0.3 -10,-0.2 2,-0.3 -0.248 59.5 136.3 -51.9 129.0 0.4 -17.2 38.1 20 20 A T E -A 8 0A 13 -12,-0.9 -12,-1.9 14,-0.1 14,-0.3 -0.927 43.3-118.4-161.0-179.4 3.8 -17.5 39.8 21 21 A D E - 0 0 3 12,-2.4 2,-0.3 -2,-0.3 12,-0.3 -0.681 15.9-145.0-123.5 179.0 6.2 -15.9 42.3 22 22 A L E -A 5 0A 2 -17,-1.5 -17,-2.3 -2,-0.2 2,-0.5 -0.954 3.6-154.1-153.2 129.9 9.7 -14.4 42.0 23 23 A L E -AD 4 31A 12 8,-2.3 7,-1.3 -2,-0.3 8,-1.2 -0.903 5.5-161.1-110.5 129.2 12.6 -14.4 44.5 24 24 A V E +AD 3 29A 0 -21,-2.8 -21,-1.8 -2,-0.5 2,-0.5 -0.926 12.8 173.9-113.2 116.9 15.3 -11.7 44.5 25 25 A Q E S-A 2 0A 79 3,-1.9 -23,-0.2 -2,-0.6 -2,-0.0 -0.962 70.5 -15.1-125.9 115.5 18.7 -12.4 46.2 26 26 A D S S- 0 0 115 -25,-1.0 -1,-0.2 -2,-0.5 391,-0.1 0.959 127.9 -50.2 59.8 54.9 21.6 -10.0 46.0 27 27 A G S S+ 0 0 13 1,-0.2 347,-1.1 -3,-0.1 2,-0.3 0.809 117.7 102.7 55.7 36.3 20.1 -7.9 43.2 28 28 A K B S-H 373 0B 108 345,-0.3 -3,-1.9 346,-0.1 2,-1.8 -0.996 82.4-105.6-148.2 150.2 19.4 -11.0 41.0 29 29 A I E +D 24 0A 2 343,-2.6 342,-0.3 -2,-0.3 -5,-0.2 -0.569 40.1 176.5 -76.5 87.0 16.5 -13.1 39.9 30 30 A A E - 0 0 38 -2,-1.8 2,-0.3 -7,-1.3 -1,-0.2 0.774 63.2 -0.5 -64.3 -28.7 17.2 -16.1 42.1 31 31 A K E -D 23 0A 80 -8,-1.2 -8,-2.3 -3,-0.1 2,-0.4 -0.938 45.9-166.0-166.9 141.0 14.1 -18.0 41.0 32 32 A V + 0 0 18 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.773 47.4 120.2-129.3 85.2 11.0 -17.7 38.9 33 33 A A - 0 0 30 -2,-0.4 -12,-2.4 -12,-0.3 2,-0.3 -0.910 65.2 -85.1-142.4 169.7 8.5 -20.4 39.9 34 34 A E S S- 0 0 123 -2,-0.3 -14,-0.1 -14,-0.3 -28,-0.0 -0.587 103.3 -0.6 -78.6 135.3 5.0 -21.0 41.3 35 35 A N S S- 0 0 99 -2,-0.3 2,-0.2 1,-0.1 -1,-0.2 0.959 81.5-161.9 48.7 85.6 4.7 -20.9 45.1 36 36 A I - 0 0 20 -3,-0.3 2,-0.5 -31,-0.1 -1,-0.1 -0.649 7.0-145.9 -95.6 153.7 8.2 -20.2 46.3 37 37 A T + 0 0 134 -2,-0.2 2,-0.1 -14,-0.0 -14,-0.0 -0.970 36.4 140.4-126.4 118.7 9.4 -20.8 49.8 38 38 A A > - 0 0 14 -2,-0.5 3,-2.3 3,-0.2 -2,-0.0 -0.568 23.6-171.5-156.2 80.7 12.0 -18.6 51.5 39 39 A D T 3 S+ 0 0 151 1,-0.3 4,-0.2 -2,-0.1 -1,-0.1 0.844 87.1 49.1 -41.3 -53.3 11.2 -18.0 55.2 40 40 A N T 3 S+ 0 0 118 2,-0.1 2,-0.5 3,-0.0 -1,-0.3 0.575 90.6 101.7 -69.6 -8.9 13.9 -15.3 55.7 41 41 A A S < S- 0 0 8 -3,-2.3 2,-0.6 1,-0.1 -38,-0.2 -0.662 83.6-118.1 -81.5 124.0 12.8 -13.5 52.6 42 42 A E E -b 3 0A 128 -40,-1.4 -38,-1.4 -2,-0.5 -2,-0.1 -0.473 38.5-130.8 -63.7 110.1 10.7 -10.4 53.3 43 43 A V E -b 4 0A 93 -2,-0.6 2,-0.4 -4,-0.2 -38,-0.2 -0.306 24.6-172.0 -68.5 144.5 7.4 -11.4 51.6 44 44 A I E -b 5 0A 39 -40,-2.6 -38,-2.7 -2,-0.1 2,-0.9 -0.886 10.4-155.7-139.5 102.7 5.6 -9.0 49.2 45 45 A D E -b 6 0A 73 -2,-0.4 -38,-0.2 -40,-0.2 -40,-0.1 -0.713 8.5-174.0 -85.2 106.3 2.1 -10.1 48.1 46 46 A V > - 0 0 7 -40,-1.8 3,-1.6 -2,-0.9 -1,-0.1 0.473 30.8-136.9 -78.4 -2.7 1.3 -8.5 44.8 47 47 A N T 3 - 0 0 120 -41,-0.5 -39,-0.2 1,-0.3 -40,-0.1 0.898 67.3 -41.8 47.0 61.3 -2.2 -9.8 44.8 48 48 A G T 3 S+ 0 0 35 -41,-3.0 -1,-0.3 -42,-0.2 -40,-0.2 0.335 100.8 139.2 76.2 -10.5 -2.7 -11.0 41.2 49 49 A K < - 0 0 54 -3,-1.6 -40,-0.8 -42,-0.3 2,-0.5 -0.039 62.4 -90.1 -58.4 172.6 -1.0 -7.9 39.8 50 50 A L E -cE 9 379A 4 329,-2.7 329,-2.9 -42,-0.2 2,-0.6 -0.772 30.8-151.4 -93.8 128.5 1.4 -8.4 36.8 51 51 A I E + E 0 378A 3 -42,-3.8 -40,-0.4 -2,-0.5 327,-0.2 -0.873 29.3 169.3 -96.9 123.1 5.1 -9.0 37.5 52 52 A A E - E 0 377A 3 325,-2.1 325,-2.5 -2,-0.6 3,-0.1 -0.983 36.5-103.2-141.3 151.8 7.2 -7.7 34.6 53 53 A P E - E 0 376A 12 0, 0.0 323,-0.3 0, 0.0 315,-0.1 -0.322 59.3 -79.5 -67.1 150.4 10.8 -7.0 33.7 54 54 A G - 0 0 1 321,-2.5 312,-0.4 360,-0.2 31,-0.2 -0.224 54.0-113.2 -51.5 133.4 12.0 -3.4 33.7 55 55 A L E -i 85 0C 4 29,-2.3 31,-2.1 -3,-0.1 32,-1.6 -0.389 25.0-138.6 -70.1 149.0 10.9 -1.7 30.6 56 56 A V E -i 87 0C 0 297,-3.5 2,-0.6 29,-0.2 32,-0.2 -0.947 16.4-172.7-114.2 123.9 13.5 -0.6 28.1 57 57 A D E -i 88 0C 0 30,-2.7 32,-1.9 -2,-0.5 245,-0.1 -0.947 7.0-176.9-119.1 112.1 13.3 2.8 26.4 58 58 A V E S+ 0 0 1 -2,-0.6 2,-0.4 243,-0.2 244,-0.1 0.337 71.2 59.5 -89.7 7.0 15.9 3.5 23.7 59 59 A H E + 0 0 0 32,-0.0 245,-1.8 31,-0.0 246,-1.1 -0.840 67.7 140.2-140.8 101.9 14.8 7.0 22.9 60 60 A V E -ij 90 305C 0 29,-1.3 31,-2.9 -2,-0.4 2,-0.4 -0.954 38.2-149.5-142.5 158.5 14.9 9.6 25.7 61 61 A H + 0 0 10 244,-0.9 29,-0.1 -2,-0.3 -2,-0.0 -0.875 15.2 172.2-131.1 98.0 15.8 13.3 26.4 62 62 A L - 0 0 9 -2,-0.4 2,-1.0 29,-0.2 14,-0.2 0.524 33.0-146.3 -82.1 -5.9 17.0 13.9 30.0 63 63 A R > + 0 0 31 28,-0.1 4,-3.2 1,-0.1 32,-0.3 0.133 46.9 143.9 64.5 -24.2 17.8 17.5 28.9 64 64 A E T 4 + 0 0 9 -2,-1.0 -2,-0.2 2,-0.2 -1,-0.1 -0.796 48.8 41.8 -94.6 135.3 20.8 17.6 31.3 65 65 A P T 4 S+ 0 0 9 0, 0.0 30,-2.3 0, 0.0 -1,-0.1 0.483 133.2 10.9 -83.7 149.1 23.4 18.9 30.7 66 66 A G T 4 S+ 0 0 21 28,-0.2 -2,-0.2 -2,-0.1 3,-0.2 -0.344 123.7 50.9 122.1 -54.9 22.1 22.2 29.2 67 67 A G >X + 0 0 1 -4,-3.2 4,-1.9 1,-0.2 3,-1.2 -0.310 57.4 149.6-114.3 50.0 18.3 22.2 29.8 68 68 A E T 34 S+ 0 0 72 1,-0.3 -1,-0.2 2,-0.2 -4,-0.1 0.799 72.6 59.0 -50.1 -34.1 18.3 21.5 33.6 69 69 A H T 34 S+ 0 0 104 -3,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.878 106.9 46.6 -66.0 -36.1 15.1 23.6 33.8 70 70 A K T <4 S- 0 0 30 -3,-1.2 2,-0.3 1,-0.3 -2,-0.2 0.936 133.6 -25.7 -70.0 -47.7 13.3 21.3 31.4 71 71 A E < - 0 0 0 -4,-1.9 -1,-0.3 324,-0.1 2,-0.3 -0.979 56.6-143.9-164.5 156.1 14.4 18.1 33.0 72 72 A T > - 0 0 19 -2,-0.3 4,-3.0 -3,-0.1 5,-0.3 -0.842 31.1-112.6-124.3 161.0 17.2 16.7 35.2 73 73 A I H > S+ 0 0 1 -2,-0.3 4,-1.6 1,-0.2 43,-0.4 0.882 120.1 40.9 -60.5 -37.5 19.0 13.3 35.2 74 74 A E H > S+ 0 0 89 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.917 117.7 44.4 -78.9 -43.1 17.4 12.6 38.6 75 75 A T H > S+ 0 0 34 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.878 118.2 47.2 -67.3 -35.5 13.9 14.0 38.0 76 76 A G H X S+ 0 0 0 -4,-3.0 4,-1.0 2,-0.2 -2,-0.2 0.857 113.1 45.7 -73.9 -37.2 13.9 12.3 34.6 77 77 A T H X S+ 0 0 1 -4,-1.6 4,-2.0 -5,-0.3 -2,-0.2 0.814 112.6 50.3 -76.5 -30.8 15.2 8.9 35.8 78 78 A L H X S+ 0 0 47 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.866 109.8 51.7 -72.7 -34.4 12.8 8.8 38.8 79 79 A A H X S+ 0 0 0 -4,-1.3 4,-1.4 -5,-0.2 -2,-0.2 0.797 108.7 52.3 -68.7 -29.4 10.0 9.7 36.4 80 80 A A H X>S+ 0 0 0 -4,-1.0 5,-2.5 2,-0.2 4,-0.7 0.898 106.9 51.3 -72.4 -42.5 11.2 6.7 34.3 81 81 A A H ><5S+ 0 0 0 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.943 108.8 51.0 -59.3 -47.9 11.0 4.4 37.3 82 82 A K H 3<5S+ 0 0 25 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.876 108.8 52.4 -57.0 -38.4 7.4 5.5 38.0 83 83 A G H 3<5S- 0 0 2 -4,-1.4 248,-0.4 -5,-0.1 -1,-0.3 0.627 124.8-106.7 -73.3 -13.3 6.7 4.8 34.3 84 84 A G T <<5S+ 0 0 0 -3,-1.5 -29,-2.3 -4,-0.7 2,-0.3 0.367 74.9 134.8 104.4 -3.4 8.1 1.3 34.8 85 85 A F E < +i 55 0C 0 -5,-2.5 -1,-0.3 -31,-0.2 -29,-0.2 -0.612 24.2 170.6 -84.3 138.0 11.4 1.8 32.9 86 86 A T E S+ 0 0 0 -31,-2.1 32,-1.9 -2,-0.3 2,-0.4 0.468 71.6 51.9-118.2 -12.5 14.7 0.5 34.4 87 87 A T E +ik 56 118C 9 -32,-1.6 -30,-2.7 30,-0.2 2,-0.4 -0.960 65.5 177.2-133.3 115.5 16.9 1.1 31.3 88 88 A I E -ik 57 119C 0 30,-3.2 32,-2.4 -2,-0.4 2,-0.5 -0.930 17.4-154.7-120.0 140.3 17.0 4.4 29.5 89 89 A C E - k 0 120C 0 -32,-1.9 -29,-1.3 -2,-0.4 2,-0.4 -0.965 18.8-147.7-115.7 116.7 19.1 5.5 26.5 90 90 A A E -ik 60 121C 11 30,-0.7 32,-2.8 -2,-0.5 -29,-0.2 -0.707 9.9-127.0 -93.4 133.0 19.6 9.3 26.4 91 91 A M - 0 0 7 -31,-2.9 -29,-0.2 -2,-0.4 -28,-0.1 -0.330 17.6-125.7 -69.9 153.5 20.0 11.2 23.1 92 92 A P S S+ 0 0 1 0, 0.0 2,-1.1 0, 0.0 -1,-0.1 0.180 75.4 112.5 -87.9 18.1 23.1 13.4 22.6 93 93 A N + 0 0 40 4,-0.1 2,-0.2 2,-0.1 4,-0.1 -0.213 53.7 103.5 -87.8 49.9 21.2 16.7 21.8 94 94 A T S S- 0 0 9 -2,-1.1 -28,-0.2 2,-0.1 -30,-0.1 -0.541 78.0 -76.0-115.1-178.3 22.3 18.4 25.0 95 95 A R S S+ 0 0 159 -30,-2.3 2,-0.2 -32,-0.3 -2,-0.1 -0.940 120.7 26.8-135.9 117.3 24.9 21.1 25.6 96 96 A P S S- 0 0 58 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 0.527 100.9-136.1 -66.5 169.8 27.7 20.3 25.7 97 97 A V - 0 0 12 -2,-0.2 2,-2.6 -4,-0.1 3,-0.2 -0.713 19.1-112.8 -95.6 146.0 27.1 17.3 23.3 98 98 A P S S+ 0 0 2 0, 0.0 26,-1.7 0, 0.0 3,-0.1 -0.470 75.1 126.7 -77.2 73.2 28.7 14.0 24.1 99 99 A D + 0 0 12 -2,-2.6 37,-0.5 24,-0.2 2,-0.3 0.227 65.8 25.4-114.4 12.0 31.0 14.3 21.0 100 100 A C S > S- 0 0 31 -3,-0.2 4,-2.6 35,-0.1 5,-0.3 -0.971 89.4 -87.7-162.4 172.4 34.4 13.7 22.7 101 101 A R H > S+ 0 0 111 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.906 120.3 49.8 -54.3 -50.5 36.2 12.1 25.6 102 102 A E H > S+ 0 0 127 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.822 115.6 42.2 -63.0 -33.3 35.8 15.0 28.0 103 103 A H H > S+ 0 0 64 -3,-0.3 4,-1.9 2,-0.2 5,-0.2 0.882 113.5 50.1 -82.4 -39.2 32.1 15.4 27.4 104 104 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.902 110.6 52.6 -65.0 -38.8 31.2 11.7 27.5 105 105 A E H X S+ 0 0 79 -4,-2.2 4,-1.7 -5,-0.3 -1,-0.2 0.930 109.5 45.6 -63.1 -48.6 33.1 11.3 30.7 106 106 A D H X S+ 0 0 72 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.874 114.8 48.5 -63.9 -37.3 31.4 14.2 32.6 107 107 A L H X S+ 0 0 18 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.879 110.4 51.2 -68.6 -38.4 27.9 13.0 31.4 108 108 A Q H X S+ 0 0 39 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.810 110.2 51.7 -67.5 -29.3 28.8 9.4 32.4 109 109 A N H X S+ 0 0 93 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.947 108.2 49.1 -70.4 -51.2 29.8 10.9 35.8 110 110 A R H X S+ 0 0 55 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.921 110.6 53.1 -53.6 -48.0 26.5 12.7 36.2 111 111 A I H >X S+ 0 0 4 -4,-2.4 4,-1.5 1,-0.2 3,-0.9 0.973 114.0 37.4 -52.4 -67.7 24.6 9.6 35.3 112 112 A K H 3< S+ 0 0 173 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.698 116.8 57.2 -60.7 -18.6 26.2 7.2 37.9 113 113 A E H 3< S+ 0 0 151 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.782 129.7 2.8 -84.9 -28.3 26.2 10.1 40.3 114 114 A K H << S+ 0 0 59 -4,-2.0 2,-0.5 -3,-0.9 -2,-0.2 0.076 90.7 120.6-150.8 34.4 22.5 10.8 40.3 115 115 A A < - 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