==== 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 13-JUN-08 3DGB . COMPND 2 MOLECULE: MUCONATE CYCLOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,J.M.SAUDER,S.K.BURLEY,J.A.GERLT,S.C. . 371 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14007.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.7 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 1 0 1 0 0 3 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 1 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 0 PARALLEL BRIDGES PER LADDER . 4 0 2 0 0 0 1 0 0 0 0 0 1 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 0 1 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 4 A H > 0 0 135 0, 0.0 3,-1.7 0, 0.0 40,-0.1 0.000 360.0 360.0 360.0 151.3 54.8 15.0 -12.0 2 5 A A T 3 + 0 0 73 1,-0.3 80,-0.0 39,-0.1 38,-0.0 0.750 360.0 41.1 -62.3 -24.6 55.4 12.4 -9.3 3 6 A S T 3 S+ 0 0 10 38,-0.2 80,-2.2 39,-0.1 -1,-0.3 -0.024 85.3 151.9-112.8 28.1 54.9 15.2 -6.7 4 7 A A B < -A 82 0A 14 -3,-1.7 37,-2.8 78,-0.2 2,-0.5 -0.270 53.3-109.6 -61.1 143.5 52.0 16.9 -8.4 5 8 A I E +B 40 0B 2 76,-2.5 75,-2.6 73,-0.5 35,-0.3 -0.646 37.8 177.1 -76.1 122.7 49.5 18.8 -6.2 6 9 A E E + 0 0 125 33,-2.7 2,-0.3 -2,-0.5 34,-0.2 0.754 59.7 0.8 -99.4 -29.3 46.3 16.8 -6.2 7 10 A S E -B 39 0B 49 32,-1.5 32,-2.3 71,-0.1 2,-0.4 -0.995 46.0-161.6-160.1 153.9 44.2 18.9 -3.8 8 11 A I E -B 38 0B 16 -2,-0.3 2,-0.5 30,-0.2 30,-0.2 -0.957 15.9-171.6-138.5 114.3 44.1 21.9 -1.5 9 12 A E E -B 37 0B 77 28,-2.5 28,-2.6 -2,-0.4 2,-0.5 -0.927 6.9-158.3-111.6 131.8 41.5 22.1 1.2 10 13 A T E -B 36 0B 4 -2,-0.5 2,-0.4 26,-0.2 26,-0.2 -0.927 10.6-173.3-109.6 132.2 40.9 25.3 3.2 11 14 A I E -B 35 0B 4 24,-2.7 24,-3.2 -2,-0.5 2,-0.5 -0.985 16.9-144.3-129.5 124.1 39.2 24.9 6.6 12 15 A I E -B 34 0B 16 -2,-0.4 359,-3.6 22,-0.2 2,-0.4 -0.753 21.3-169.1 -87.2 128.7 38.2 27.8 8.9 13 16 A V E -BC 33 370B 0 20,-3.0 20,-2.9 -2,-0.5 2,-0.6 -0.980 12.0-155.2-123.8 125.7 38.6 26.9 12.5 14 17 A D E -B 32 0B 48 355,-2.0 18,-0.2 -2,-0.4 -2,-0.0 -0.892 20.9-175.9-101.9 118.2 37.3 29.0 15.4 15 18 A L E -B 31 0B 2 16,-3.3 16,-2.4 -2,-0.6 2,-0.1 -0.901 24.5-116.4-120.1 143.6 39.3 28.5 18.6 16 19 A P E -B 30 0B 51 0, 0.0 318,-2.1 0, 0.0 319,-1.0 -0.391 27.6-145.4 -72.4 151.3 38.8 29.8 22.2 17 20 A T E -E 333 0C 20 12,-0.5 316,-0.2 316,-0.3 315,-0.1 -0.737 21.0-116.1-112.9 164.2 41.5 32.1 23.7 18 21 A I E S- 0 0 81 314,-2.7 315,-0.1 -2,-0.3 314,-0.1 0.693 89.0 -16.2 -74.0 -20.1 42.7 32.3 27.3 19 22 A R E S- 0 0 32 313,-0.3 -1,-0.2 9,-0.0 9,-0.1 -0.958 87.3 -67.2-174.7 160.1 41.5 35.8 27.9 20 23 A P E - 0 0 46 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.343 44.0-151.6 -59.3 138.0 40.3 39.0 26.0 21 24 A H E -B 28 0B 4 7,-2.1 7,-3.3 9,-0.1 2,-0.7 -0.932 9.7-156.4-116.9 105.7 43.1 40.5 24.0 22 25 A K E +B 27 0B 79 120,-2.7 5,-0.2 -2,-0.6 2,-0.2 -0.742 15.2 175.8 -93.1 112.7 42.6 44.3 23.7 23 26 A L - 0 0 7 3,-3.4 147,-0.1 -2,-0.7 175,-0.1 -0.616 47.3 -99.6-103.1 167.4 44.3 46.0 20.8 24 27 A A S S+ 0 0 25 145,-0.3 3,-0.1 1,-0.2 146,-0.1 0.847 121.9 26.2 -56.0 -36.5 43.9 49.7 19.9 25 28 A M S S+ 0 0 75 1,-0.2 2,-0.3 32,-0.0 -1,-0.2 0.594 128.7 22.3-104.7 -13.8 41.4 49.0 17.2 26 29 A H - 0 0 65 -5,-0.0 -3,-3.4 2,-0.0 2,-0.6 -0.999 57.4-138.7-156.3 150.7 39.9 45.7 18.3 27 30 A T E -B 22 0B 54 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.949 25.8-141.9-113.8 114.1 39.3 43.4 21.3 28 31 A M E +B 21 0B 3 -7,-3.3 -7,-2.1 -2,-0.6 3,-0.1 -0.582 26.4 171.0 -77.4 132.3 39.8 39.7 20.7 29 32 A Q E S- 0 0 124 -2,-0.3 -12,-0.5 1,-0.3 2,-0.3 0.418 75.2 -16.2-114.6 -8.4 37.4 37.3 22.4 30 33 A N E S-B 16 0B 69 -14,-0.2 2,-0.3 -9,-0.1 -1,-0.3 -0.904 72.8-107.8-172.0-171.0 38.6 34.3 20.4 31 34 A Q E -B 15 0B 10 -16,-2.4 -16,-3.3 -2,-0.3 2,-0.5 -1.000 14.0-153.5-143.5 143.8 40.7 33.5 17.3 32 35 A T E -B 14 0B 20 -2,-0.3 20,-0.6 20,-0.3 2,-0.3 -0.967 14.0-171.6-120.7 128.7 40.0 32.1 13.8 33 36 A L E -BD 13 51B 1 -20,-2.9 -20,-3.0 -2,-0.5 2,-0.6 -0.787 19.4-140.8-115.4 158.7 42.5 30.2 11.7 34 37 A V E -BD 12 50B 0 16,-1.0 16,-2.3 -2,-0.3 2,-0.4 -0.963 21.6-156.9-119.2 109.3 42.4 29.0 8.1 35 38 A L E -BD 11 49B 1 -24,-3.2 -24,-2.7 -2,-0.6 2,-0.5 -0.719 1.7-155.0 -87.9 137.3 44.0 25.6 7.9 36 39 A I E -BD 10 48B 0 12,-2.7 12,-2.1 -2,-0.4 2,-0.6 -0.966 6.5-168.8-115.4 122.9 45.4 24.6 4.5 37 40 A R E -BD 9 47B 21 -28,-2.6 -28,-2.5 -2,-0.5 2,-0.6 -0.938 8.0-174.8-113.3 108.0 45.7 20.9 3.7 38 41 A L E -BD 8 46B 0 8,-2.8 8,-3.4 -2,-0.6 2,-0.4 -0.915 4.4-166.1-108.6 117.2 47.8 20.4 0.5 39 42 A R E -BD 7 45B 117 -32,-2.3 -33,-2.7 -2,-0.6 -32,-1.5 -0.865 3.0-156.6-108.5 137.9 48.0 16.8 -0.7 40 43 A C E > -B 5 0B 2 4,-2.7 3,-1.8 -2,-0.4 -35,-0.2 -0.716 30.8-110.0-112.1 161.0 50.5 15.5 -3.3 41 44 A A T 3 S+ 0 0 40 -37,-2.8 -38,-0.2 1,-0.3 -36,-0.1 0.729 114.6 63.3 -57.9 -26.6 50.6 12.6 -5.8 42 45 A D T 3 S- 0 0 59 -38,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.219 122.4-103.7 -85.9 17.5 53.4 11.0 -3.8 43 46 A G S < S+ 0 0 73 -3,-1.8 2,-0.4 1,-0.2 -2,-0.2 0.580 78.1 136.2 75.3 11.1 51.0 10.6 -0.8 44 47 A I - 0 0 33 -4,-0.1 -4,-2.7 2,-0.0 2,-0.5 -0.754 38.7-157.7 -95.9 136.9 52.5 13.5 1.1 45 48 A E E -D 39 0B 40 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.946 4.0-160.6-113.7 131.6 50.3 16.1 2.9 46 49 A G E -D 38 0B 0 -8,-3.4 -8,-2.8 -2,-0.5 2,-0.4 -0.897 7.6-148.0-110.7 141.5 51.6 19.5 3.8 47 50 A L E +D 37 0B 3 -2,-0.4 2,-0.3 62,-0.2 66,-0.2 -0.909 20.4 169.5-113.1 136.5 49.9 21.7 6.4 48 51 A G E -D 36 0B 0 -12,-2.1 -12,-2.7 -2,-0.4 2,-0.4 -0.897 18.4-144.1-137.4 166.6 49.8 25.5 6.3 49 52 A E E -D 35 0B 3 -2,-0.3 2,-0.5 -14,-0.2 -14,-0.2 -0.994 10.1-173.6-141.5 133.3 48.0 28.3 8.2 50 53 A S E +D 34 0B 2 -16,-2.3 -16,-1.0 -2,-0.4 2,-0.3 -0.971 26.6 162.4-123.0 110.2 46.6 31.7 7.2 51 54 A T E +D 33 0B 0 -2,-0.5 2,-0.2 -18,-0.2 -18,-0.1 -0.973 11.8 171.8-134.6 146.0 45.5 33.7 10.2 52 55 A T - 0 0 1 -20,-0.6 2,-0.4 -2,-0.3 -20,-0.3 -0.601 32.3 -95.2-132.5-164.2 44.6 37.3 11.0 53 56 A I S >S- 0 0 8 -2,-0.2 5,-0.9 2,-0.1 6,-0.4 -0.981 85.0 -10.3-128.0 130.5 43.1 39.4 13.8 54 57 A G T > 5S- 0 0 22 -2,-0.4 3,-2.2 -24,-0.2 2,-1.1 0.805 98.9 -87.4 59.3 39.9 39.6 40.6 14.2 55 58 A G T 3 5S- 0 0 32 1,-0.3 4,-0.3 2,-0.1 -2,-0.1 -0.524 105.8 -15.8 69.9-100.0 38.0 39.8 10.9 56 59 A L T 3 5S+ 0 0 111 -2,-1.1 -1,-0.3 2,-0.1 -2,-0.1 0.194 113.5 98.6-120.4 10.7 38.8 42.9 8.8 57 60 A A T < 5S+ 0 0 47 -3,-2.2 -3,-0.2 -4,-0.2 -2,-0.1 0.741 96.1 27.7 -71.4 -23.1 39.7 45.1 11.7 58 61 A Y S - 0 0 13 -2,-0.5 4,-2.4 1,-0.1 5,-0.2 -0.673 38.7-108.7-106.2 164.9 39.5 38.0 6.6 63 66 A P H > S+ 0 0 9 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.923 123.2 52.7 -58.7 -36.0 39.6 34.2 7.3 64 67 A D H > S+ 0 0 75 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.923 111.1 42.1 -64.0 -47.8 36.5 34.1 5.2 65 68 A S H > S+ 0 0 36 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.794 109.4 59.6 -73.4 -26.3 37.9 35.9 2.1 66 69 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.938 108.3 45.3 -64.9 -44.6 41.2 34.0 2.4 67 70 A K H X S+ 0 0 66 -4,-1.9 4,-2.6 -5,-0.2 5,-0.3 0.933 113.1 51.4 -63.8 -43.5 39.2 30.8 2.0 68 71 A T H X S+ 0 0 84 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.941 113.4 42.3 -59.0 -50.5 37.2 32.3 -0.9 69 72 A N H X>S+ 0 0 48 -4,-2.9 4,-2.2 2,-0.2 5,-1.6 0.843 114.9 49.5 -69.3 -33.1 40.3 33.4 -2.8 70 73 A I H <>S+ 0 0 0 -4,-2.2 5,-3.0 -5,-0.2 4,-0.2 0.965 115.6 43.3 -69.2 -48.7 42.3 30.3 -2.2 71 74 A D H <5S+ 0 0 64 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.894 123.1 36.8 -61.8 -41.7 39.5 28.0 -3.3 72 75 A R H <5S+ 0 0 164 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.803 136.3 9.3 -84.0 -31.5 38.5 30.1 -6.3 73 76 A F T X5S+ 0 0 101 -4,-2.2 4,-0.9 -5,-0.2 -3,-0.2 0.762 124.3 47.2-119.8 -41.3 41.9 31.3 -7.6 74 77 A V H >>< S+ 0 0 0 -4,-1.8 3,-2.9 -3,-0.4 -73,-0.5 0.779 84.5 102.2 -97.6 -31.5 48.3 25.0 -8.4 79 82 A I T 3< S+ 0 0 80 -4,-3.0 -73,-0.2 1,-0.3 3,-0.1 -0.384 94.9 21.5 -58.1 123.4 46.5 21.7 -8.8 80 83 A G T 3 S+ 0 0 47 -75,-2.6 -1,-0.3 1,-0.4 2,-0.1 0.179 99.3 119.9 103.0 -16.1 48.5 19.6 -11.2 81 84 A Q S < S- 0 0 68 -3,-2.9 -76,-2.5 -76,-0.1 2,-0.6 -0.472 77.9 -94.2 -82.5 154.7 51.7 21.6 -10.6 82 85 A D B > -A 4 0A 41 -78,-0.2 3,-1.2 1,-0.2 -78,-0.2 -0.565 31.7-162.2 -70.1 112.2 54.9 20.1 -9.2 83 86 A A T 3 S+ 0 0 0 -80,-2.2 -1,-0.2 -2,-0.6 32,-0.1 0.696 82.9 69.1 -69.5 -19.5 54.8 20.6 -5.4 84 87 A S T 3 S+ 0 0 33 1,-0.2 2,-0.7 -81,-0.1 -1,-0.2 0.530 88.0 67.0 -78.8 -6.8 58.5 19.9 -5.1 85 88 A N <> + 0 0 78 -3,-1.2 4,-1.8 1,-0.2 -1,-0.2 -0.781 61.0 170.1-114.4 85.3 59.4 23.2 -6.9 86 89 A I H > S+ 0 0 15 -2,-0.7 4,-2.7 1,-0.2 5,-0.3 0.868 72.1 55.3 -65.2 -39.2 58.2 25.8 -4.4 87 90 A N H > S+ 0 0 79 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.930 110.3 45.8 -61.9 -44.8 59.8 28.8 -6.1 88 91 A A H > S+ 0 0 48 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 113.3 50.6 -64.9 -40.5 58.1 28.1 -9.4 89 92 A A H X S+ 0 0 2 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.924 112.8 44.2 -64.1 -45.7 54.8 27.5 -7.7 90 93 A M H X S+ 0 0 15 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.840 113.5 51.0 -70.6 -30.8 54.8 30.7 -5.7 91 94 A L H X S+ 0 0 98 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.834 105.1 57.4 -73.4 -30.7 56.0 32.7 -8.7 92 95 A R H X S+ 0 0 82 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.901 110.1 44.5 -64.4 -39.1 53.1 31.2 -10.7 93 96 A L H >X S+ 0 0 0 -4,-1.5 4,-2.6 1,-0.2 3,-1.1 0.921 109.9 55.9 -69.4 -42.9 50.8 32.6 -8.0 94 97 A E H 3< S+ 0 0 76 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.828 102.5 55.4 -60.4 -34.2 52.5 35.9 -8.0 95 98 A Q H 3< S+ 0 0 151 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.694 122.3 26.1 -75.0 -16.5 52.1 36.4 -11.8 96 99 A S H << S+ 0 0 78 -3,-1.1 2,-0.5 -4,-0.6 -2,-0.2 0.558 114.2 64.2-119.7 -14.2 48.3 36.0 -11.6 97 100 A I < - 0 0 19 -4,-2.6 2,-0.3 -5,-0.1 -1,-0.2 -0.949 62.6-155.8-122.5 120.0 47.4 37.1 -8.0 98 101 A R - 0 0 164 -2,-0.5 -3,-0.0 -3,-0.1 -4,-0.0 -0.688 63.7 -25.6 -90.2 139.7 47.8 40.6 -6.6 99 102 A G S S+ 0 0 44 -2,-0.3 5,-0.1 1,-0.1 -2,-0.1 -0.326 74.2 128.8 61.4-137.7 48.2 41.0 -2.8 100 103 A N > + 0 0 36 1,-0.1 4,-2.3 3,-0.1 5,-0.2 0.890 27.3 161.3 52.7 44.3 46.6 38.3 -0.8 101 104 A T H > + 0 0 20 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.842 67.9 56.7 -64.3 -35.0 49.8 37.8 1.2 102 105 A F H > S+ 0 0 6 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.937 109.9 45.0 -62.8 -45.1 48.0 36.0 4.1 103 106 A A H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.937 113.5 50.2 -62.7 -46.7 46.7 33.4 1.7 104 107 A K H X S+ 0 0 4 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.872 106.8 55.6 -59.9 -38.4 50.1 33.0 -0.0 105 108 A S H X S+ 0 0 2 -4,-2.5 4,-2.1 169,-0.2 -1,-0.2 0.911 108.5 46.9 -61.5 -44.7 51.8 32.6 3.3 106 109 A G H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.895 112.7 50.4 -64.8 -39.9 49.6 29.7 4.2 107 110 A I H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.935 112.1 45.4 -65.0 -46.6 50.1 28.1 0.8 108 111 A E H X S+ 0 0 4 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.880 109.7 56.0 -66.2 -35.1 53.9 28.4 0.9 109 112 A S H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 -62,-0.2 0.919 108.7 47.5 -61.7 -41.9 53.9 27.1 4.5 110 113 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.893 111.4 50.2 -66.1 -40.4 52.0 24.0 3.4 111 114 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.897 111.8 48.2 -65.2 -40.0 54.4 23.4 0.4 112 115 A L H X S+ 0 0 6 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.897 110.4 51.5 -66.9 -41.0 57.4 23.8 2.7 113 116 A D H X S+ 0 0 0 -4,-2.3 4,-2.1 -66,-0.2 -2,-0.2 0.949 113.4 44.8 -60.7 -48.3 55.9 21.3 5.2 114 117 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.896 113.3 50.0 -62.8 -42.4 55.3 18.8 2.4 115 118 A Q H X S+ 0 0 31 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.849 108.8 53.3 -65.7 -34.3 58.7 19.3 0.9 116 119 A G H X>S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 4,-1.3 0.918 111.4 44.7 -66.6 -42.8 60.3 18.8 4.3 117 120 A K H <5S+ 0 0 75 -4,-2.1 -2,-0.2 238,-0.2 -1,-0.2 0.885 110.9 56.3 -66.6 -37.7 58.5 15.5 4.8 118 121 A R H <5S+ 0 0 50 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.873 119.4 29.6 -61.9 -40.1 59.5 14.6 1.2 119 122 A L H <5S- 0 0 103 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.478 108.2-119.2 -99.1 -5.5 63.2 15.1 1.8 120 123 A G T <5S+ 0 0 44 -4,-1.3 -3,-0.2 1,-0.3 -4,-0.1 0.883 73.4 123.6 68.6 38.7 63.1 14.2 5.5 121 124 A L < - 0 0 71 -5,-2.5 235,-2.7 -6,-0.2 -1,-0.3 -0.969 65.8-112.7-132.1 144.8 64.4 17.6 6.5 122 125 A P B >> -f 356 0D 8 0, 0.0 3,-1.6 0, 0.0 4,-1.3 -0.442 36.1-111.4 -72.4 154.5 62.9 20.3 8.8 123 126 A V H 3> S+ 0 0 1 233,-2.1 4,-2.1 1,-0.3 3,-0.2 0.864 115.8 65.1 -53.2 -39.3 61.9 23.5 7.0 124 127 A S H 34>S+ 0 0 0 232,-0.3 5,-2.3 1,-0.3 -1,-0.3 0.818 104.7 45.9 -54.6 -31.9 64.7 25.4 8.7 125 128 A E H X45S+ 0 0 64 -3,-1.6 3,-1.4 3,-0.2 -1,-0.3 0.810 106.8 56.6 -82.2 -30.4 67.1 23.3 6.7 126 129 A L H 3<5S+ 0 0 48 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.2 0.841 105.9 54.4 -65.9 -31.8 65.2 23.6 3.5 127 130 A L T 3<5S- 0 0 34 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.293 139.1 -76.0 -85.7 9.4 65.6 27.3 3.9 128 131 A G T < 5S- 0 0 71 -3,-1.4 -3,-0.2 -5,-0.2 -2,-0.1 0.046 82.7 -60.6 124.8 -30.4 69.4 27.1 4.2 129 132 A G < - 0 0 19 -5,-2.3 -4,-0.2 -6,-0.2 2,-0.1 -0.055 51.5 -95.2 123.6 135.1 70.1 25.7 7.7 130 133 A R - 0 0 34 1,-0.1 187,-0.2 -2,-0.1 3,-0.1 -0.418 17.7-169.7 -78.4 153.8 69.5 26.8 11.3 131 134 A V S S+ 0 0 94 185,-2.6 2,-0.3 1,-0.2 186,-0.1 0.225 79.2 26.4-121.4 5.8 72.0 28.7 13.4 132 135 A R - 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0 0 73 1,-0.1 4,-2.4 35,-0.0 -2,-0.2 -0.990 62.7-151.4-130.2 126.4 43.9 46.7 33.4 146 149 A T H > S+ 0 0 50 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.911 98.3 48.4 -60.0 -48.0 47.2 47.9 34.9 147 150 A A H > S+ 0 0 71 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.911 112.7 48.8 -60.9 -43.9 47.0 45.8 38.0 148 151 A K H > S+ 0 0 119 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.916 110.8 50.7 -63.2 -43.5 46.1 42.7 36.1 149 152 A D H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.909 109.5 49.4 -61.8 -45.0 49.0 43.2 33.6 150 153 A I H X S+ 0 0 30 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.926 112.6 47.9 -61.2 -44.2 51.6 43.7 36.3 151 154 A A H X S+ 0 0 29 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.914 112.0 49.8 -62.5 -43.8 50.5 40.5 38.0 152 155 A E H X S+ 0 0 35 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.908 111.4 48.1 -62.6 -44.2 50.5 38.5 34.8 153 156 A A H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.915 109.5 52.9 -63.8 -43.2 54.0 39.7 33.8 154 157 A Q H X S+ 0 0 88 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.882 110.3 48.5 -60.1 -38.4 55.4 38.9 37.3 155 158 A K H X S+ 0 0 119 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.893 107.9 53.1 -69.4 -41.0 54.0 35.3 37.0 156 159 A M H <>S+ 0 0 21 -4,-2.1 5,-2.7 2,-0.2 6,-1.4 0.842 110.5 49.6 -63.8 -30.8 55.4 34.8 33.6 157 160 A L H ><5S+ 0 0 30 -4,-1.8 3,-1.7 3,-0.2 -2,-0.2 0.950 110.5 48.4 -70.6 -48.8 58.8 35.8 35.0 158 161 A D H 3<5S+ 0 0 132 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.852 111.4 50.6 -59.4 -35.6 58.4 33.4 37.9 159 162 A L T 3<5S- 0 0 114 -4,-2.4 187,-0.3 -5,-0.1 -1,-0.3 0.468 109.8-125.2 -81.0 -1.8 57.5 30.6 35.6 160 163 A R T < 5S+ 0 0 124 -3,-1.7 187,-2.2 2,-0.2 186,-0.4 0.849 78.3 121.8 57.6 34.3 60.5 31.4 33.4 161 164 A R S - 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