==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 05-MAY-10 3MWC . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: KOSMOTOGA OLEARIA; . AUTHOR Y.PATSKOVSKY,R.TORO,M.DICKEY,J.M.SAUDER,J.GERLT,S.C.ALMO,S.K . 388 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 10.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.3 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 2 0 2 0 1 4 2 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 L 0 0 91 0, 0.0 2,-0.3 0, 0.0 119,-0.0 0.000 360.0 360.0 360.0 110.8 21.1 -14.2 27.4 2 3 A T - 0 0 67 114,-0.1 84,-0.1 1,-0.1 118,-0.1 -0.614 360.0-171.1 -82.3 142.7 18.0 -11.9 27.7 3 4 A E + 0 0 33 82,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.170 54.8 100.9-116.2 15.5 15.7 -11.7 24.8 4 5 A S + 0 0 15 81,-0.1 2,-0.3 112,-0.1 81,-0.2 -0.785 37.4 155.2-108.3 146.6 13.6 -8.8 26.1 5 6 A A - 0 0 0 79,-1.0 2,-0.5 -2,-0.3 81,-0.1 -0.968 37.1-120.4-161.2 151.1 13.7 -5.1 25.3 6 7 A R - 0 0 122 -2,-0.3 2,-1.3 77,-0.2 77,-0.2 -0.864 24.0-131.5-100.3 133.4 11.3 -2.2 25.4 7 8 A I + 0 0 0 75,-2.9 74,-3.1 -2,-0.5 35,-0.2 -0.692 36.8 164.6 -87.0 92.2 10.6 -0.4 22.2 8 9 A D + 0 0 35 33,-2.3 2,-0.3 -2,-1.3 -1,-0.2 0.825 65.4 7.0 -80.1 -32.0 11.1 3.2 23.2 9 10 A G E -A 41 0A 0 32,-1.5 32,-3.1 -3,-0.2 2,-0.4 -0.999 58.0-163.8-153.5 148.9 11.4 4.5 19.6 10 11 A V E +AB 40 387A 0 377,-2.3 377,-2.3 -2,-0.3 2,-0.3 -0.998 10.7 176.9-137.0 140.7 11.0 3.4 16.0 11 12 A S E -AB 39 386A 0 28,-2.4 28,-2.7 -2,-0.4 2,-0.4 -0.958 16.9-146.1-138.5 159.1 12.1 5.0 12.8 12 13 A L E -AB 38 385A 0 373,-2.8 372,-3.1 -2,-0.3 373,-1.4 -0.995 13.0-169.8-129.6 126.7 12.0 4.2 9.1 13 14 A Y E -AB 37 383A 6 24,-2.7 24,-2.7 -2,-0.4 2,-0.6 -0.895 15.2-147.2-110.0 143.2 14.7 5.1 6.6 14 15 A E E -AB 36 382A 27 368,-2.6 368,-1.9 -2,-0.4 2,-0.3 -0.967 23.3-162.4-100.8 118.6 14.5 4.8 2.9 15 16 A I E -AB 35 381A 0 20,-2.7 20,-2.3 -2,-0.6 2,-0.4 -0.806 8.4-167.0-101.9 149.3 18.0 3.9 1.6 16 17 A V E -A 34 0A 52 364,-3.2 18,-0.2 -2,-0.3 -2,-0.0 -0.969 5.7-178.6-136.1 117.5 19.1 4.3 -2.0 17 18 A I E -A 33 0A 2 16,-2.9 16,-3.2 -2,-0.4 2,-0.1 -0.958 26.4-128.1-124.3 117.2 22.4 2.8 -3.3 18 19 A P E -A 32 0A 70 0, 0.0 2,-0.4 0, 0.0 14,-0.3 -0.407 27.1-128.2 -60.9 126.4 23.6 3.3 -6.9 19 20 A M - 0 0 14 12,-3.9 325,-0.2 1,-0.2 324,-0.1 -0.647 11.0-158.0 -78.6 130.6 24.4 -0.1 -8.5 20 21 A K S S+ 0 0 145 323,-3.8 324,-0.2 -2,-0.4 -1,-0.2 0.813 94.5 41.1 -71.7 -30.6 27.8 -0.3 -10.0 21 22 A I S S- 0 0 59 322,-1.0 -1,-0.3 -3,-0.1 2,-0.1 -0.762 81.3-155.4-120.5 84.8 26.4 -3.2 -12.1 22 23 A P - 0 0 67 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.418 25.5-161.0 -55.1 126.2 22.9 -2.5 -13.3 23 24 A F - 0 0 71 7,-0.8 2,-1.3 -2,-0.1 -4,-0.0 -0.757 27.2 -93.2-116.0 162.3 21.5 -6.0 -13.7 24 25 A Q - 0 0 60 -2,-0.3 5,-0.2 2,-0.1 132,-0.1 -0.574 50.6-172.6 -72.9 93.2 18.6 -7.6 -15.6 25 26 A I B > -D 28 0B 36 3,-1.5 3,-1.0 -2,-1.3 5,-0.1 -0.163 40.6 -94.7 -78.2-179.5 15.8 -7.6 -13.0 26 27 A S T 3 S+ 0 0 81 1,-0.2 3,-0.1 3,-0.0 -1,-0.1 0.540 123.1 37.4 -79.0 -5.8 12.5 -9.3 -13.4 27 28 A S T 3 S- 0 0 63 2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.006 122.2 -85.5-134.0 29.7 10.8 -6.1 -14.6 28 29 A G B < S+D 25 0B 45 -3,-1.0 -3,-1.5 2,-0.0 -1,-0.2 -0.903 85.6 15.1 116.3-131.6 13.5 -4.4 -16.7 29 30 A T - 0 0 116 -2,-0.4 -2,-0.2 -5,-0.2 -5,-0.0 -0.061 46.4-174.5 -75.3-179.0 16.3 -2.1 -15.6 30 31 A C + 0 0 26 -5,-0.1 -7,-0.8 -11,-0.1 -9,-0.1 -0.217 16.1 160.3 179.5 74.6 17.7 -1.6 -12.1 31 32 A Y + 0 0 138 -9,-0.2 -12,-3.9 1,-0.1 2,-0.4 0.715 68.8 39.0 -75.5 -22.0 20.3 1.1 -11.7 32 33 A T E S-A 18 0A 43 -14,-0.3 2,-0.6 -12,-0.0 -1,-0.1 -0.985 70.8-128.9-141.0 139.0 19.8 1.4 -7.9 33 34 A R E -A 17 0A 21 -16,-3.2 -16,-2.9 -2,-0.4 2,-0.5 -0.770 29.8-172.8 -82.6 117.8 19.1 -0.6 -4.8 34 35 A R E +A 16 0A 79 -2,-0.6 2,-0.3 -18,-0.2 -18,-0.2 -0.964 18.2 151.2-119.0 119.1 16.1 1.0 -3.0 35 36 A S E -A 15 0A 0 -20,-2.3 -20,-2.7 -2,-0.5 2,-0.4 -0.869 39.9-114.4-142.8 170.7 15.3 -0.4 0.4 36 37 A L E -AC 14 51A 0 15,-2.7 15,-2.4 -2,-0.3 2,-0.5 -0.899 18.7-159.3-115.8 142.7 13.8 0.3 3.8 37 38 A V E -AC 13 50A 0 -24,-2.7 -24,-2.7 -2,-0.4 2,-0.5 -0.978 7.1-152.6-124.1 121.2 15.7 0.2 7.1 38 39 A V E -AC 12 49A 0 11,-2.7 11,-1.7 -2,-0.5 2,-0.5 -0.818 8.3-162.7 -94.0 125.8 13.8 -0.2 10.3 39 40 A E E -AC 11 48A 10 -28,-2.7 -28,-2.4 -2,-0.5 2,-0.4 -0.948 4.4-171.0-110.9 123.9 15.4 1.3 13.4 40 41 A I E -AC 10 47A 0 7,-2.4 7,-2.5 -2,-0.5 2,-0.5 -0.949 9.8-155.5-114.2 132.6 14.3 0.2 16.8 41 42 A R E +AC 9 46A 57 -32,-3.1 -33,-2.3 -2,-0.4 -32,-1.5 -0.939 19.2 177.2-115.9 126.0 15.5 2.1 19.9 42 43 A E E > S- C 0 45A 28 3,-2.0 3,-3.0 -2,-0.5 2,-0.4 -0.968 72.7 -56.0-117.0 117.3 15.8 0.9 23.5 43 44 A G T 3 S- 0 0 35 -2,-0.5 -36,-0.0 1,-0.3 -2,-0.0 -0.420 122.7 -19.7 54.8-112.0 17.4 3.7 25.6 44 45 A D T 3 S+ 0 0 154 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.308 119.1 98.3-104.8 2.3 20.6 4.4 23.8 45 46 A L E < -C 42 0A 66 -3,-3.0 -3,-2.0 2,-0.0 2,-0.4 -0.694 54.2-162.2 -94.4 147.7 20.8 1.1 21.9 46 47 A F E -C 41 0A 63 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.995 7.5-164.5-132.9 131.4 19.6 0.7 18.3 47 48 A G E -C 40 0A 0 -7,-2.5 -7,-2.4 -2,-0.4 2,-0.4 -0.911 12.9-159.5-107.1 142.5 18.7 -2.4 16.2 48 49 A Y E +C 39 0A 12 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.961 13.0 172.0-125.8 141.1 18.5 -2.2 12.4 49 50 A G E -C 38 0A 0 -11,-1.7 -11,-2.7 -2,-0.4 2,-0.5 -0.966 22.3-129.7-140.7 156.4 16.8 -4.4 9.9 50 51 A E E -C 37 0A 0 -2,-0.3 2,-0.5 -13,-0.2 -13,-0.2 -0.893 9.4-166.6-114.0 134.2 16.1 -4.3 6.2 51 52 A S E -C 36 0A 0 -15,-2.4 -15,-2.7 -2,-0.5 53,-0.1 -0.985 13.5-178.0-105.7 128.5 12.9 -4.7 4.3 52 53 A A + 0 0 0 -2,-0.5 -17,-0.1 -17,-0.2 12,-0.1 -0.512 12.4 160.3-125.7 63.5 13.8 -5.2 0.6 53 54 A P - 0 0 2 0, 0.0 10,-0.1 0, 0.0 -19,-0.1 -0.359 42.1-107.6 -75.2 165.3 10.6 -5.5 -1.5 54 55 A F B -e 63 0C 41 8,-0.5 10,-1.5 2,-0.2 5,-0.0 -0.410 20.8-121.5 -80.5 167.5 10.6 -4.8 -5.3 55 56 A E S S+ 0 0 117 8,-0.2 10,-0.2 9,-0.1 -1,-0.1 0.753 98.7 58.8 -82.5 -20.0 9.0 -1.7 -6.7 56 57 A E S > S- 0 0 102 7,-0.1 2,-0.7 6,-0.1 3,-0.5 -0.815 90.7-119.6-108.8 149.5 6.7 -3.9 -8.8 57 58 A P T 3 S+ 0 0 75 0, 0.0 4,-0.2 0, 0.0 6,-0.1 -0.010 77.5 111.5 -83.5 33.6 4.3 -6.5 -7.4 58 59 A F T 3 + 0 0 84 -2,-0.7 2,-0.5 1,-0.2 5,-0.1 0.512 67.5 65.6 -85.2 -4.0 5.7 -9.6 -9.1 59 60 A Y S X S- 0 0 20 -3,-0.5 3,-1.1 3,-0.4 -5,-0.2 -0.849 133.2 -38.3-124.4 98.3 7.0 -11.2 -5.9 60 61 A L T 3 S- 0 0 74 -2,-0.5 41,-0.2 1,-0.3 -2,-0.1 0.403 99.6 -84.9 67.1 -2.2 4.3 -12.2 -3.4 61 62 A G T 3 S+ 0 0 44 1,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.404 94.1 128.1 90.8 -2.7 2.4 -9.0 -4.4 62 63 A E < - 0 0 11 -3,-1.1 -8,-0.5 -6,-0.1 -3,-0.4 -0.683 34.4-176.2 -90.7 140.9 4.3 -6.8 -2.0 63 64 A T B > -e 54 0C 17 -2,-0.3 4,-2.6 -10,-0.1 -8,-0.2 -0.793 43.2-101.5-125.3 169.7 5.9 -3.6 -3.2 64 65 A L H > S+ 0 0 4 -10,-1.5 4,-2.3 -2,-0.3 5,-0.1 0.912 123.5 48.9 -51.5 -46.0 8.0 -0.8 -1.7 65 66 A E H > S+ 0 0 110 -10,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.943 112.4 43.7 -66.0 -46.4 4.9 1.3 -1.5 66 67 A T H > S+ 0 0 58 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.888 112.5 55.6 -67.2 -34.0 2.6 -1.2 0.1 67 68 A T H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.927 106.7 49.7 -63.5 -42.7 5.4 -2.1 2.5 68 69 A K H X S+ 0 0 23 -4,-2.3 4,-3.1 -5,-0.2 5,-0.3 0.933 111.6 49.5 -57.1 -45.7 5.7 1.5 3.5 69 70 A V H X S+ 0 0 64 -4,-2.2 4,-2.7 1,-0.2 5,-0.4 0.963 112.5 45.9 -58.9 -53.1 1.9 1.6 4.1 70 71 A I H X>S+ 0 0 27 -4,-2.8 5,-2.7 1,-0.2 4,-1.1 0.865 117.3 44.9 -57.0 -40.2 1.9 -1.5 6.2 71 72 A L H <>S+ 0 0 0 -4,-2.2 5,-2.8 -5,-0.2 -2,-0.2 0.943 118.8 39.0 -73.8 -50.6 4.9 -0.4 8.2 72 73 A K H <5S+ 0 0 65 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.850 125.7 34.0 -65.0 -46.5 3.9 3.2 8.9 73 74 A N H <5S+ 0 0 105 -4,-2.7 -1,-0.2 -5,-0.3 -3,-0.2 0.599 135.3 5.5 -92.7 -17.2 0.2 2.6 9.5 74 75 A H T X5S+ 0 0 104 -4,-1.1 4,-1.7 -5,-0.4 -3,-0.2 0.627 121.3 40.4-129.7 -65.2 0.1 -0.7 11.2 75 76 A L H >< S+ 0 0 0 -4,-1.6 3,-2.1 2,-0.1 -72,-0.3 0.701 85.9 114.4 -81.6 -17.6 5.3 -2.3 18.4 80 81 A L T 3< S+ 0 0 41 -4,-1.1 -72,-0.2 -3,-0.3 3,-0.1 -0.302 89.8 4.9 -60.1 127.9 6.0 1.2 19.8 81 82 A G T 3 S+ 0 0 49 -74,-3.1 -1,-0.3 1,-0.3 -73,-0.1 0.304 98.7 134.7 84.2 -9.7 6.2 1.1 23.6 82 83 A K < - 0 0 87 -3,-2.1 -75,-2.9 -75,-0.1 -1,-0.3 -0.341 43.8-156.8 -71.3 152.8 5.9 -2.7 23.7 83 84 A E - 0 0 111 -77,-0.2 -77,-0.2 -3,-0.1 -1,-0.1 -0.585 14.0-164.4-129.6 76.1 8.2 -4.8 25.9 84 85 A P - 0 0 13 0, 0.0 -79,-1.0 0, 0.0 3,-0.1 -0.246 15.6-145.0 -58.9 143.6 8.3 -8.3 24.4 85 86 A L S S- 0 0 138 -81,-0.2 -82,-0.5 1,-0.1 2,-0.3 0.642 74.4 -1.2 -84.6 -18.2 9.7 -11.1 26.7 86 87 A S S > S- 0 0 22 1,-0.1 4,-2.3 -84,-0.1 5,-0.1 -0.967 72.7 -98.7-160.8 170.7 11.4 -13.0 23.9 87 88 A I H > S+ 0 0 3 -2,-0.3 4,-2.3 2,-0.2 5,-0.1 0.869 123.9 52.1 -63.5 -40.2 12.1 -13.3 20.2 88 89 A E H > S+ 0 0 56 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.895 109.8 48.1 -65.6 -39.0 9.3 -15.8 19.9 89 90 A E H > S+ 0 0 111 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.903 110.6 50.9 -70.5 -38.3 6.9 -13.4 21.7 90 91 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.902 108.3 53.6 -63.1 -39.9 7.9 -10.5 19.4 91 92 A N H X S+ 0 0 12 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.928 109.9 46.9 -58.0 -44.2 7.3 -12.8 16.4 92 93 A H H X S+ 0 0 115 -4,-2.0 4,-0.9 1,-0.2 3,-0.4 0.938 110.2 54.6 -62.5 -43.2 3.8 -13.5 17.7 93 94 A L H >X S+ 0 0 32 -4,-2.6 4,-0.8 1,-0.2 3,-0.6 0.884 109.4 45.4 -55.3 -45.0 3.3 -9.8 18.3 94 95 A I H 3< S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.690 113.7 49.1 -78.9 -21.1 4.2 -8.8 14.7 95 96 A K H 3< S+ 0 0 78 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.581 96.7 74.8 -87.4 -13.2 2.1 -11.5 13.1 96 97 A N H << S+ 0 0 115 -4,-0.9 -2,-0.2 -3,-0.6 3,-0.1 0.990 105.8 27.1 -72.1 -50.7 -0.9 -10.7 15.1 97 98 A G S < S+ 0 0 48 -4,-0.8 2,-0.3 1,-0.2 -1,-0.3 0.375 124.9 52.9 -89.2 1.3 -2.1 -7.6 13.5 98 99 A I - 0 0 9 -3,-0.2 -1,-0.2 -4,-0.1 2,-0.1 -0.730 57.3-175.1-148.0 103.4 -0.6 -8.4 10.2 99 100 A R + 0 0 220 -2,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 -0.431 68.0 1.7 -83.8 163.5 -0.9 -11.5 8.0 100 101 A G S S+ 0 0 38 -2,-0.1 5,-0.2 1,-0.1 -2,-0.0 -0.237 80.3 110.0 56.9-147.9 1.1 -11.8 4.8 101 102 A N > + 0 0 38 -41,-0.2 4,-2.1 1,-0.1 3,-0.2 0.887 39.1 172.1 51.4 50.1 3.5 -8.8 4.1 102 103 A H H > S+ 0 0 24 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.784 70.0 56.9 -64.4 -31.5 6.6 -10.8 4.8 103 104 A F H > S+ 0 0 2 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.909 109.7 45.7 -66.2 -43.1 9.0 -8.1 3.7 104 105 A A H > S+ 0 0 0 -3,-0.2 4,-1.6 2,-0.2 5,-0.2 0.948 115.7 46.1 -63.5 -47.2 7.6 -5.6 6.2 105 106 A R H X S+ 0 0 11 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.893 109.9 55.3 -63.9 -38.9 7.6 -8.2 9.0 106 107 A C H X S+ 0 0 0 -4,-2.5 4,-2.8 179,-0.2 5,-0.3 0.908 105.1 50.5 -61.8 -44.0 11.1 -9.3 8.1 107 108 A G H X S+ 0 0 0 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.906 116.9 41.5 -62.5 -40.6 12.6 -5.8 8.4 108 109 A V H X S+ 0 0 0 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.907 115.5 49.1 -71.7 -43.3 11.0 -5.4 11.9 109 110 A E H X S+ 0 0 1 -4,-3.0 4,-1.6 1,-0.2 3,-0.2 0.942 113.0 46.9 -64.3 -45.7 11.8 -8.9 13.1 110 111 A N H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.870 106.8 57.5 -63.6 -40.7 15.5 -8.7 12.0 111 112 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.3 -1,-0.2 0.882 104.9 53.4 -59.3 -35.1 15.9 -5.2 13.6 112 113 A Y H X S+ 0 0 1 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.907 107.1 49.5 -68.6 -40.6 14.8 -6.9 16.9 113 114 A W H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.921 111.5 50.6 -59.6 -42.6 17.4 -9.6 16.6 114 115 A D H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.927 111.0 48.1 -62.2 -44.7 20.0 -6.8 16.0 115 116 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.940 114.5 45.2 -62.8 -45.0 18.9 -4.9 19.0 116 117 A I H X S+ 0 0 2 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.873 111.1 53.8 -67.7 -36.8 19.0 -8.0 21.3 117 118 A A H <>S+ 0 0 0 -4,-2.7 5,-2.7 -5,-0.2 4,-0.3 0.908 113.2 42.3 -63.1 -42.7 22.4 -9.1 19.9 118 119 A K H ><5S+ 0 0 45 -4,-2.1 3,-1.3 2,-0.2 -2,-0.2 0.927 110.3 54.8 -72.5 -45.7 23.9 -5.7 20.7 119 120 A K H 3<5S+ 0 0 71 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.848 116.8 39.8 -55.5 -35.5 22.3 -5.3 24.1 120 121 A N T 3<5S- 0 0 45 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.461 106.5-128.5 -92.1 -2.1 23.8 -8.7 24.9 121 122 A K T < 5 + 0 0 164 -3,-1.3 2,-0.3 -4,-0.3 -3,-0.2 0.940 65.0 130.1 52.4 50.3 27.1 -8.1 23.2 122 123 A I < - 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0 0 18 -3,-2.1 2,-0.2 -21,-0.1 -21,-0.1 -0.826 58.6-152.7 -92.5 112.4 27.2 0.6 10.4 373 374 A T > - 0 0 78 -2,-0.7 4,-2.0 1,-0.1 5,-0.2 -0.562 19.8-125.5 -80.4 149.3 27.8 4.2 11.4 374 375 A L H > S+ 0 0 81 1,-0.2 4,-2.6 -2,-0.2 5,-0.2 0.890 111.1 53.6 -59.8 -39.0 24.8 6.5 11.8 375 376 A S H > S+ 0 0 83 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.871 106.1 52.0 -70.6 -29.7 26.4 9.0 9.4 376 377 A H H > S+ 0 0 49 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.914 110.3 49.3 -68.5 -38.3 26.9 6.4 6.7 377 378 A L H >X S+ 0 0 0 -4,-2.0 4,-1.3 1,-0.2 3,-0.6 0.943 111.2 49.1 -62.3 -47.6 23.2 5.4 7.0 378 379 A E H 3< S+ 0 0 109 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.739 108.8 54.2 -65.4 -22.6 22.2 9.0 6.8 379 380 A A H 3< S+ 0 0 79 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.778 113.2 41.9 -80.8 -25.9 24.5 9.4 3.7 380 381 A L H << S- 0 0 25 -4,-1.4 -364,-3.2 -3,-0.6 2,-0.3 0.584 127.0 -3.9 -96.0 -12.5 22.7 6.4 2.0 381 382 A G E < -B 15 0A 9 -4,-1.3 2,-0.4 -366,-0.3 -366,-0.3 -0.934 63.6-108.4-164.3-176.7 19.2 7.3 2.9 382 383 A K E -B 14 0A 161 -368,-1.9 -368,-2.6 -2,-0.3 2,-0.5 -0.978 30.4-111.6-133.2 143.2 16.7 9.5 4.7 383 384 A K E +B 13 0A 95 -2,-0.4 -370,-0.3 -370,-0.3 3,-0.1 -0.606 36.7 173.9 -67.9 120.8 14.4 9.0 7.7 384 385 A I E + 0 0 57 -372,-3.1 2,-0.3 -2,-0.5 -371,-0.2 0.563 61.5 13.0-110.1 -12.5 10.9 9.0 6.2 385 386 A W E +B 12 0A 53 -373,-1.4 -373,-2.8 2,-0.0 -1,-0.3 -0.979 62.0 164.7-160.6 147.7 8.9 8.2 9.3 386 387 A E E -B 11 0A 101 -2,-0.3 2,-0.3 -375,-0.2 -375,-0.2 -0.983 9.0-176.5-160.8 159.8 9.3 8.0 13.1 387 388 A S E B 10 0A 50 -377,-2.3 -377,-2.3 -2,-0.3 -2,-0.0 -0.946 360.0 360.0-160.8 144.4 7.4 7.8 16.4 388 389 A Q 0 0 117 -2,-0.3 -379,-0.1 -379,-0.2 -377,-0.0 -0.229 360.0 360.0-116.8 360.0 8.4 7.8 20.1