==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-SEP-10 2XSG . COMPND 2 MOLECULE: CCMAN5; . SOURCE 2 ORGANISM_SCIENTIFIC: CELLULOSIMICROBIUM CELLULANS; . AUTHOR E.BARANOVA,P.TIELS,H.REMAUT . 1529 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48419.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1044 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 315 20.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 14 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.8 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 . 1 0.1 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 . 102 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 184 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 319 20.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.3 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 2 2 3 1 1 0 2 5 4 4 2 0 2 0 1 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 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 0 0 PARALLEL BRIDGES PER LADDER . 11 12 5 13 8 10 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 4 0 0 2 0 2 0 0 2 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 7 A A 0 0 122 0, 0.0 2,-1.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -48.5 74.4 12.3 86.5 2 8 A D > + 0 0 61 1,-0.2 3,-0.8 2,-0.1 4,-0.3 -0.584 360.0 156.6 -96.3 76.4 72.6 11.3 83.3 3 9 A Y G >> + 0 0 45 -2,-1.3 3,-2.1 1,-0.2 4,-0.8 0.813 65.2 73.8 -66.7 -31.4 68.9 11.7 84.3 4 10 A A G >4 S+ 0 0 1 1,-0.3 3,-0.8 -3,-0.2 -1,-0.2 0.837 88.2 61.3 -51.7 -35.9 68.0 12.1 80.6 5 11 A S G <4 S+ 0 0 69 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.713 99.4 56.6 -66.2 -20.0 68.5 8.3 80.2 6 12 A L G <4 S+ 0 0 30 -3,-2.1 301,-0.3 -4,-0.3 2,-0.2 0.705 86.0 95.6 -84.9 -22.7 65.7 7.7 82.7 7 13 A V << - 0 0 11 -3,-0.8 2,-0.6 -4,-0.8 297,-0.1 -0.507 59.8-158.2 -66.6 130.6 63.1 9.6 80.7 8 14 A D > - 0 0 51 295,-0.3 3,-1.8 -2,-0.2 95,-0.1 -0.869 5.8-171.9-110.2 97.7 60.9 7.5 78.5 9 15 A V T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 94,-0.1 0.538 80.1 66.1 -68.2 -5.1 59.5 10.0 75.8 10 16 A F T > S+ 0 0 24 92,-0.1 3,-2.1 12,-0.1 -1,-0.3 0.617 70.4 113.6 -91.9 -11.3 57.2 7.3 74.5 11 17 A V T < S+ 0 0 3 -3,-1.8 636,-0.1 1,-0.3 633,-0.1 -0.421 88.3 11.9 -60.8 124.9 55.1 7.2 77.7 12 18 A G T 3 S+ 0 0 0 633,-1.4 8,-2.0 -2,-0.2 7,-0.4 0.522 95.3 112.1 85.1 8.1 51.7 8.5 76.8 13 19 A T < + 0 0 0 -3,-2.1 35,-2.6 6,-0.2 2,-0.5 0.371 49.7 98.1 -96.5 2.3 52.2 8.4 73.0 14 20 A E S > S- 0 0 32 632,-2.2 3,-2.1 33,-0.3 5,-0.3 -0.801 93.4 -64.0 -92.3 131.1 49.7 5.6 72.2 15 21 A G T 3 S- 0 0 22 -2,-0.5 4,-0.3 1,-0.3 28,-0.3 0.115 111.2 -17.1 46.7-130.5 46.2 6.3 71.0 16 22 A D T 3 S+ 0 0 56 1,-0.1 636,-2.5 26,-0.1 637,-0.4 -0.287 104.3 110.1-103.6 44.5 44.0 8.1 73.5 17 23 A F S < S- 0 0 20 -3,-2.1 632,-1.7 634,-0.2 631,-0.8 -0.271 103.8 -33.5-116.5 43.9 46.2 7.3 76.5 18 24 A G - 0 0 0 630,-0.2 637,-2.2 629,-0.1 638,-0.3 0.004 69.7-124.4 137.5 -33.2 47.7 10.8 77.3 19 25 A N + 0 0 2 -7,-0.4 44,-1.8 -5,-0.3 45,-0.3 0.830 60.1 144.9 57.8 37.0 48.1 12.6 74.0 20 26 A D - 0 0 2 -8,-2.0 24,-0.2 42,-0.2 -1,-0.2 -0.563 40.5-127.7 -97.0 168.9 51.8 13.3 74.6 21 27 A M - 0 0 0 -2,-0.2 -10,-0.1 2,-0.1 -8,-0.1 -0.867 14.4-146.3-121.2 147.6 54.5 13.3 72.0 22 28 A P + 0 0 1 0, 0.0 81,-0.2 0, 0.0 -13,-0.1 0.376 56.8 146.0 -84.8 6.5 57.9 11.7 71.5 23 29 A A - 0 0 1 1,-0.1 2,-0.4 12,-0.1 82,-0.3 0.017 58.7-109.3 -48.0 140.9 59.1 14.9 69.8 24 30 A A B +A 33 0A 0 9,-2.3 9,-2.5 81,-0.2 2,-0.3 -0.595 57.7 154.5 -68.9 123.7 62.6 16.2 70.1 25 31 A Q - 0 0 4 -2,-0.4 80,-0.5 7,-0.2 7,-0.1 -0.994 41.0-128.4-154.8 149.3 62.4 19.3 72.3 26 32 A A > - 0 0 1 5,-0.5 3,-2.2 109,-0.4 109,-0.1 -0.478 60.5 -66.1 -85.6 167.9 64.4 21.4 74.7 27 33 A P T 3 S- 0 0 13 0, 0.0 287,-0.2 0, 0.0 -1,-0.1 -0.350 123.0 -9.0 -56.4 126.9 63.1 22.3 78.2 28 34 A N T 3 S+ 0 0 6 285,-2.8 290,-2.9 1,-0.2 286,-0.2 0.804 102.4 174.9 50.5 33.8 60.0 24.6 77.6 29 35 A G < - 0 0 0 -3,-2.2 -1,-0.2 284,-0.3 108,-0.2 -0.342 40.0-152.7 -73.4 151.0 61.0 24.7 74.0 30 36 A L S S+ 0 0 4 106,-2.3 2,-0.4 287,-0.1 30,-0.4 0.849 83.8 73.5 -82.1 -45.7 59.0 26.3 71.2 31 37 A A + 0 0 1 105,-1.9 -5,-0.5 104,-0.3 2,-0.4 -0.613 60.0 177.2 -73.1 124.9 60.5 23.9 68.5 32 38 A K - 0 0 1 26,-2.6 2,-1.2 -2,-0.4 -7,-0.2 -0.907 14.4-160.1-135.7 99.6 58.9 20.5 68.9 33 39 A V B +A 24 0A 0 -9,-2.5 -9,-2.3 -2,-0.4 25,-0.2 -0.705 21.9 177.9 -94.4 93.4 60.2 18.2 66.2 34 40 A N E -B 57 0B 0 23,-1.7 23,-2.4 -2,-1.2 21,-0.1 -0.859 28.7-129.2-106.1 123.9 57.5 15.5 66.2 35 41 A P E -B 56 0B 0 0, 0.0 2,-0.5 0, 0.0 21,-0.2 -0.358 26.2-136.1 -58.2 150.1 57.4 12.5 63.9 36 42 A R E - 0 0 25 19,-2.1 18,-2.5 10,-0.1 10,-0.3 -0.951 13.5-151.3-115.2 116.3 54.0 12.1 62.2 37 43 A T E -B 53 0B 6 8,-2.2 16,-0.3 -2,-0.5 18,-0.1 -0.357 21.9-112.0 -79.0 162.8 52.4 8.7 62.0 38 44 A T E S-B 52 0B 35 14,-2.1 14,-0.5 55,-0.1 13,-0.5 -0.986 78.0 -3.7-149.7 146.8 49.9 7.7 59.3 39 45 A P S S+ 0 0 120 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.991 131.7 35.0 -81.3 -13.2 47.1 7.0 58.7 40 46 A G + 0 0 20 7,-0.1 7,-0.5 12,-0.1 2,-0.3 -0.660 65.1 165.1-100.6 157.6 46.4 7.3 62.5 41 47 A R - 0 0 79 -2,-0.2 2,-0.1 5,-0.2 6,-0.1 -0.963 34.1-115.1-153.4 163.5 47.9 9.7 65.0 42 48 A N > - 0 0 2 -2,-0.3 3,-1.1 -29,-0.1 5,-0.1 -0.348 57.2 -80.9 -87.1-174.7 47.3 11.0 68.5 43 49 A N T 3 S+ 0 0 27 -28,-0.3 18,-0.1 1,-0.3 4,-0.1 0.817 133.1 53.4 -60.5 -26.7 46.5 14.7 69.0 44 50 A T T 3 S- 0 0 1 2,-0.2 -1,-0.3 -24,-0.2 -10,-0.1 0.716 124.9 -99.9 -79.6 -21.1 50.2 15.6 68.7 45 51 A G S < S+ 0 0 0 -3,-1.1 -8,-2.2 1,-0.1 2,-0.4 0.361 95.0 90.2 115.7 -0.8 50.6 13.7 65.4 46 52 A Y - 0 0 0 -10,-0.3 2,-0.6 -26,-0.2 -2,-0.2 -0.970 45.9-175.6-131.5 118.2 52.1 10.5 66.6 47 53 A D > - 0 0 16 -7,-0.5 3,-2.3 -2,-0.4 -33,-0.3 -0.958 19.3-148.7-109.4 119.6 50.3 7.3 67.7 48 54 A Y T 3 S+ 0 0 57 -35,-2.6 -34,-0.2 -2,-0.6 -1,-0.1 0.764 94.9 64.1 -52.9 -32.2 52.6 4.6 69.0 49 55 A A T 3 S+ 0 0 60 -36,-0.2 -1,-0.3 597,-0.1 -35,-0.1 0.618 87.7 93.3 -72.2 -11.9 50.3 1.8 67.7 50 56 A Q < - 0 0 45 -3,-2.3 3,-0.1 1,-0.1 -9,-0.0 -0.155 59.3-156.6 -80.6 173.0 50.9 2.9 64.1 51 57 A S + 0 0 75 -13,-0.5 44,-2.4 1,-0.1 2,-0.4 0.281 67.6 67.9-137.8 9.8 53.5 1.5 61.7 52 58 A K E -BC 38 94B 97 -14,-0.5 -14,-2.1 42,-0.2 2,-0.4 -0.988 53.8-167.2-132.3 146.7 54.1 4.3 59.1 53 59 A I E -BC 37 93B 0 40,-2.4 40,-1.7 -2,-0.4 -16,-0.2 -0.992 9.0-172.5-128.2 135.2 55.6 7.8 59.4 54 60 A S E - 0 0 9 -18,-2.5 2,-0.2 -2,-0.4 -1,-0.2 0.905 57.0 -69.8 -84.7 -72.1 55.3 10.6 56.9 55 61 A G E - 0 0 0 -19,-0.3 -19,-2.1 21,-0.2 2,-0.4 -0.676 56.2 -55.3-158.6-151.6 57.7 13.2 58.3 56 62 A F E -BD 35 75B 0 19,-2.5 19,-2.9 -21,-0.2 2,-0.2 -0.944 31.6-161.1-119.3 130.1 58.5 15.8 61.1 57 63 A T E -B 34 0B 0 -23,-2.4 -23,-1.7 -2,-0.4 16,-0.2 -0.634 8.9-151.5 -99.3 162.2 56.4 18.7 62.2 58 64 A H + 0 0 1 14,-3.2 -26,-2.6 -2,-0.2 2,-0.3 0.513 69.0 55.9-119.2 -10.4 58.0 21.6 64.2 59 65 A T + 0 0 2 13,-0.8 12,-2.3 -28,-0.2 2,-0.3 -0.915 61.2 141.8-123.9 153.2 55.2 23.1 66.4 60 66 A N B -I 70 0C 0 -30,-0.4 2,-0.4 -2,-0.3 10,-0.2 -0.990 39.4-122.7-172.4 174.9 52.9 21.4 68.9 61 67 A L > - 0 0 1 8,-0.6 3,-0.5 -2,-0.3 2,-0.5 -0.998 33.0-122.2-135.4 135.2 51.0 21.3 72.2 62 68 A D T 3 S- 0 0 3 -2,-0.4 595,-2.6 1,-0.2 -42,-0.2 -0.646 79.3 -16.9 -88.0 125.6 51.5 18.7 74.9 63 69 A G T 3 S+ 0 0 0 -44,-1.8 593,-2.2 -2,-0.5 -1,-0.2 0.657 88.8 148.3 67.5 23.5 48.6 16.6 76.0 64 70 A V < - 0 0 6 -3,-0.5 -1,-0.2 -45,-0.3 -21,-0.2 -0.407 38.0-127.7 -89.6 167.4 45.7 18.7 74.7 65 71 A G S > S+ 0 0 20 -2,-0.1 3,-2.0 2,-0.1 -1,-0.1 0.152 70.4 56.5 -94.9-149.8 42.3 17.5 73.4 66 72 A G T 3 S- 0 0 74 1,-0.2 3,-0.1 123,-0.0 -23,-0.1 -0.419 126.3 -42.5 58.5-132.2 40.3 18.1 70.2 67 73 A S T 3 S- 0 0 50 1,-0.3 -1,-0.2 -2,-0.1 -2,-0.1 0.079 99.7 -98.4-109.9 20.3 42.5 17.0 67.3 68 74 A G < - 0 0 0 -3,-2.0 -1,-0.3 94,-0.0 2,-0.2 0.155 36.6-100.0 81.8 158.5 45.6 18.6 68.9 69 75 A G S S+ 0 0 0 -8,-0.2 -8,-0.6 92,-0.1 2,-0.1 -0.642 78.1 11.0-112.1 170.6 47.2 22.0 68.2 70 76 A G B +I 60 0C 0 -10,-0.2 91,-3.1 -2,-0.2 92,-0.4 -0.428 48.8 152.7 62.2-135.2 50.2 23.1 66.2 71 77 A G + 0 0 0 -12,-2.3 -11,-0.1 89,-0.2 -1,-0.1 0.679 34.7 157.9 80.3 20.7 51.6 20.4 63.9 72 78 A D + 0 0 0 1,-0.1 -14,-3.2 -15,-0.1 -13,-0.8 -0.426 40.4 28.6 -77.8 151.5 53.0 23.1 61.5 73 79 A L - 0 0 1 86,-0.4 2,-0.6 83,-0.3 84,-0.2 0.999 69.3-155.8 69.9 77.2 55.8 22.7 59.0 74 80 A L E - E 0 156B 4 82,-2.4 82,-3.4 -17,-0.2 2,-0.6 -0.744 5.8-164.9 -90.0 120.7 56.0 19.1 57.9 75 81 A V E -DE 56 155B 0 -19,-2.9 -19,-2.5 -2,-0.6 80,-0.2 -0.940 8.8-174.7-107.3 118.0 59.3 17.9 56.5 76 82 A V E - E 0 154B 0 78,-2.4 78,-2.5 -2,-0.6 2,-0.3 -0.952 15.4-145.6-119.6 115.5 59.2 14.6 54.6 77 83 A P E + E 0 153B 0 0, 0.0 2,-0.3 0, 0.0 76,-0.2 -0.587 32.3 159.4 -77.6 139.7 62.2 12.8 53.3 78 84 A T E - E 0 152B 1 74,-2.3 74,-1.3 -2,-0.3 37,-0.1 -0.992 47.0-150.8-157.4 151.3 61.7 10.9 50.0 79 85 A S S S+ 0 0 15 35,-2.3 37,-0.4 -2,-0.3 71,-0.3 0.316 75.8 101.2-101.3 3.3 63.5 9.5 47.0 80 86 A G - 0 0 4 34,-0.3 2,-0.3 35,-0.3 37,-0.2 -0.231 65.8-131.1 -79.5 174.4 60.5 10.2 44.9 81 87 A S B -j 117 0D 68 35,-2.6 37,-2.5 37,-0.1 2,-0.3 -0.893 13.9-151.9-124.2 155.0 59.8 13.0 42.4 82 88 A Y + 0 0 17 -2,-0.3 3,-0.1 35,-0.2 149,-0.0 -0.947 23.5 177.9-131.1 150.2 56.8 15.4 42.0 83 89 A T S S+ 0 0 102 -2,-0.3 134,-0.6 1,-0.1 2,-0.3 0.300 82.4 19.5-124.7 -2.3 55.2 17.3 39.1 84 90 A A B S-K 216 0E 37 132,-0.2 132,-0.2 127,-0.0 -1,-0.1 -0.905 111.2 -51.2-151.4 177.1 52.3 18.7 41.3 85 91 A R S S- 0 0 33 130,-2.3 -2,-0.1 -2,-0.3 132,-0.1 -0.333 74.8-101.5 -55.6 132.2 51.5 19.4 44.9 86 92 A P - 0 0 3 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.289 21.9-125.3 -64.0 140.0 52.1 16.1 46.8 87 93 A G > - 0 0 43 1,-0.1 3,-1.5 -3,-0.1 4,-0.3 -0.729 23.3-131.1 -73.1 132.8 49.3 13.7 47.8 88 94 A T G > S+ 0 0 95 -2,-0.4 3,-1.3 1,-0.3 4,-0.3 0.772 103.3 67.0 -63.0 -28.1 49.8 13.2 51.5 89 95 A G G > S+ 0 0 57 1,-0.2 3,-1.1 2,-0.2 -1,-0.3 0.791 90.9 64.7 -59.5 -27.5 49.5 9.4 51.1 90 96 A T G < S+ 0 0 14 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.632 89.4 67.1 -73.4 -16.4 52.8 9.5 49.2 91 97 A Y G < S+ 0 0 5 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.669 74.2 118.3 -70.7 -21.9 54.6 10.6 52.3 92 98 A A < + 0 0 25 -3,-1.1 -38,-0.2 -4,-0.3 -55,-0.1 -0.284 38.5 178.3 -66.2 126.3 54.0 7.3 54.1 93 99 A H E -C 53 0B 0 -40,-1.7 -40,-2.4 30,-0.1 -55,-0.1 -0.991 31.3-114.0-121.1 137.9 57.1 5.2 55.1 94 100 A P E +C 52 0B 67 0, 0.0 18,-2.7 0, 0.0 2,-0.3 -0.392 41.0 176.6 -59.6 141.9 57.2 1.9 57.0 95 101 A F - 0 0 18 -44,-2.4 2,-0.4 16,-0.2 16,-0.1 -0.973 17.8-154.5-142.6 163.3 58.8 2.1 60.4 96 102 A S > - 0 0 49 14,-0.5 3,-1.9 -2,-0.3 14,-0.3 -0.997 24.5-133.4-134.5 140.8 59.4 -0.2 63.3 97 103 A H G > S+ 0 0 52 -2,-0.4 3,-0.7 1,-0.3 -1,-0.1 0.676 108.8 67.8 -63.6 -17.3 59.9 0.6 67.0 98 104 A D G 3 S+ 0 0 159 1,-0.3 -1,-0.3 3,-0.0 2,-0.1 0.679 104.8 42.6 -71.8 -19.7 62.9 -1.9 66.8 99 105 A D G < S+ 0 0 72 -3,-1.9 11,-2.4 11,-0.1 2,-0.3 -0.487 101.1 89.7-122.3 60.2 64.5 0.8 64.6 100 106 A E E < +L 109 0F 26 -3,-0.7 2,-0.3 9,-0.2 9,-0.2 -0.967 44.9 176.2-159.1 138.1 63.6 3.9 66.6 101 107 A D E +L 108 0F 98 7,-2.7 7,-2.8 -2,-0.3 2,-0.3 -0.985 8.7 158.8-152.3 131.8 65.4 5.7 69.5 102 108 A A E +L 107 0F 17 -2,-0.3 -93,-0.2 5,-0.2 5,-0.2 -0.987 3.9 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S H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.826 103.5 50.4 -60.2 -30.9 43.7 35.1 88.5 405 411 A V H <> S+ 0 0 0 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.899 109.2 50.1 -73.8 -41.8 44.4 32.1 90.7 406 412 A V H X S+ 0 0 3 -4,-1.6 4,-1.4 2,-0.2 -2,-0.2 0.895 111.9 46.9 -64.5 -43.5 47.8 31.5 89.2 407 413 A V H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 3,-0.4 0.935 112.3 51.0 -62.6 -45.6 48.8 35.2 89.6 408 414 A A H X S+ 0 0 0 -4,-1.8 4,-3.2 -5,-0.2 5,-0.2 0.793 101.5 63.7 -60.5 -30.8 47.5 35.1 93.2 409 415 A D H X S+ 0 0 0 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.913 105.9 42.9 -60.2 -46.8 49.6 31.9 93.7 410 416 A A H <>S+ 0 0 0 -4,-1.4 5,-2.5 -3,-0.4 -2,-0.2 0.905 115.2 49.8 -66.7 -42.6 52.8 33.9 93.2 411 417 A I H ><5S+ 0 0 17 -4,-2.1 3,-2.2 1,-0.2 -2,-0.2 0.959 110.8 48.1 -62.1 -48.8 51.6 36.8 95.4 412 418 A A H 3<5S+ 0 0 36 -4,-3.2 267,-0.2 1,-0.3 -1,-0.2 0.864 108.4 57.6 -60.1 -32.8 50.5 34.5 98.2 413 419 A K T 3<5S- 0 0 17 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.343 123.9-104.8 -80.2 5.3 54.0 32.9 97.9 414 420 A G T < 5 + 0 0 61 -3,-2.2 2,-0.3 1,-0.3 -3,-0.2 0.602 69.2 147.1 85.5 11.8 55.7 36.3 98.5 415 421 A F < + 0 0 31 -5,-2.5 -1,-0.3 -6,-0.1 2,-0.2 -0.632 22.2 168.4 -75.8 135.6 56.8 37.0 94.9 416 422 A D + 0 0 107 -2,-0.3 3,-0.1 1,-0.1 -5,-0.0 -0.823 38.7 66.0-141.3-176.6 56.7 40.7 94.2 417 423 A G + 0 0 58 -2,-0.2 2,-1.2 1,-0.2 -1,-0.1 0.880 55.4 170.6 67.6 39.0 57.8 43.4 91.7 418 424 A F > - 0 0 17 -3,-0.1 3,-1.4 -45,-0.0 -1,-0.2 -0.727 30.8-135.3 -84.1 99.7 55.5 42.1 89.0 419 425 A D T 3 S+ 0 0 90 -2,-1.2 -46,-0.0 1,-0.2 -1,-0.0 -0.272 80.8 12.3 -57.9 135.5 55.7 44.8 86.4 420 426 A R T 3> S+ 0 0 43 3,-0.1 4,-2.1 -43,-0.1 -1,-0.2 0.627 78.1 134.2 72.3 20.1 52.4 45.9 84.8 421 427 A L H <> S+ 0 0 14 -3,-1.4 4,-2.4 1,-0.2 -2,-0.1 0.906 70.4 59.3 -63.5 -39.2 50.2 44.1 87.4 422 428 A D H 4 S+ 0 0 111 1,-0.2 -1,-0.2 2,-0.2 -3,-0.1 0.873 109.7 43.8 -56.5 -37.3 48.1 47.3 87.7 423 429 A E H > S+ 0 0 65 -3,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.847 111.0 53.6 -73.6 -40.2 47.4 47.0 83.9 424 430 A A H >X S+ 0 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-4,-2.9 2,-0.3 -5,-0.2 45,-0.2 0.585 76.2 52.2 92.4 14.2 24.1 34.9 95.3 444 450 A Y S - 0 0 22 3,-0.3 3,-1.8 -2,-0.3 64,-0.3 -0.723 54.5-112.1 -81.5 120.3 24.0 31.5 88.8 446 452 A A T 3 S- 0 0 40 -2,-0.6 64,-0.2 1,-0.3 65,-0.1 -0.284 91.8 -7.5 -56.8 127.3 20.6 29.8 88.5 447 453 A G T 3 S+ 0 0 23 62,-2.6 -1,-0.3 1,-0.1 3,-0.1 0.586 114.0 97.8 63.4 11.2 20.8 26.1 87.5 448 454 A N <> + 0 0 56 -3,-1.8 4,-1.6 61,-0.3 -3,-0.3 -0.595 35.3 162.0-131.2 72.1 24.6 26.4 86.9 449 455 A P H > S+ 0 0 1 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.828 76.7 58.5 -62.4 -28.4 26.5 25.2 90.0 450 456 A G H > S+ 0 0 2 76,-0.5 4,-1.9 1,-0.2 5,-0.1 0.922 105.0 46.3 -67.3 -47.5 29.7 24.8 87.9 451 457 A A H > S+ 0 0 36 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.850 112.7 53.7 -63.5 -35.1 29.9 28.4 86.8 452 458 A S H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.963 110.1 43.0 -64.1 -55.9 29.2 29.5 90.4 453 459 A V H X S+ 0 0 5 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.848 114.1 54.3 -60.7 -34.1 32.0 27.5 92.1 454 460 A Q H X S+ 0 0 24 -4,-1.9 4,-2.3 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127.8 3.5 12.8 160.3 1158 399 B H B -d 959 0U 3 -200,-3.2 -198,-1.6 -2,-0.5 -65,-0.1 -0.370 11.1-127.8 -93.3 168.6 6.1 13.8 157.8 1159 400 B S S S+ 0 0 2 -200,-0.2 -200,-0.1 -67,-0.2 -1,-0.1 0.666 91.5 14.2 -92.2 -17.3 9.9 13.7 158.1 1160 401 B V S S- 0 0 0 -202,-0.1 -51,-0.1 -199,-0.1 -1,-0.1 -0.945 103.1 -73.1-145.3 159.7 10.5 17.3 157.1 1161 402 B P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -336,-0.1 -0.384 66.0 171.9 -56.0 140.7 8.3 20.4 156.7 1162 403 B T - 0 0 1 -205,-0.3 -205,-0.3 -208,-0.3 -206,-0.3 -0.878 30.9-157.0-150.5 168.8 6.2 19.8 153.6 1163 404 B V - 0 0 8 -53,-1.9 -207,-0.4 -2,-0.3 2,-0.3 0.699 54.6 -31.8-118.6 -75.4 3.3 21.2 151.6 1164 405 B R B -m 1111 0Y 27 -54,-1.9 -52,-2.1 -209,-0.1 -1,-0.2 -0.979 28.4-149.2-161.3 164.9 1.2 19.1 149.1 1165 406 B W > + 0 0 13 -2,-0.3 3,-1.6 -54,-0.2 -54,-0.1 0.375 44.3 130.7-130.9 2.9 1.3 16.2 146.7 1166 407 B E T 3 S+ 0 0 54 1,-0.2 -50,-0.1 2,-0.1 -2,-0.1 -0.242 74.4 31.8 -57.6 153.1 -1.2 16.6 143.9 1167 408 B R T >> S+ 0 0 10 52,-0.1 3,-1.3 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-1,-0.2 1,-0.3 267,-0.2 0.774 107.8 57.2 -61.8 -26.6 8.7 8.9 129.7 1178 419 B K T 3<5S- 0 0 16 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.329 124.6-100.3 -91.4 5.1 12.3 10.2 129.9 1179 420 B G T < 5S+ 0 0 61 -3,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.443 73.4 141.5 96.9 1.5 13.8 6.7 129.9 1180 421 B F < + 0 0 34 -5,-2.3 -1,-0.3 2,-0.0 2,-0.2 -0.565 21.4 160.6 -77.8 137.4 14.6 6.3 133.6 1181 422 B D + 0 0 104 -2,-0.3 3,-0.1 1,-0.1 -5,-0.0 -0.798 36.5 76.5-144.0-171.8 13.9 2.9 135.1 1182 423 B G + 0 0 59 -2,-0.2 2,-1.4 1,-0.2 -1,-0.1 0.836 53.3 168.4 69.3 35.2 14.8 0.7 138.1 1183 424 B F > - 0 0 17 -3,-0.1 3,-1.6 -45,-0.0 -1,-0.2 -0.691 30.6-138.8 -82.6 94.1 12.5 2.6 140.4 1184 425 B D T 3 S+ 0 0 89 -2,-1.4 -46,-0.0 1,-0.2 -45,-0.0 -0.218 81.0 13.7 -45.7 132.4 12.4 0.3 143.4 1185 426 B R T 3> S+ 0 0 39 1,-0.1 4,-2.4 3,-0.1 3,-0.4 0.570 76.8 134.6 75.3 14.5 8.9 -0.1 144.9 1186 427 B L H <> S+ 0 0 12 -3,-1.6 4,-2.0 1,-0.2 -2,-0.1 0.875 73.3 57.1 -56.8 -37.6 7.0 1.5 142.0 1187 428 B D H 4 S+ 0 0 110 1,-0.2 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-4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.894 122.3 32.5 -63.5 -39.6 -21.5 8.2 132.7 1207 448 B R H <5S- 0 0 55 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.777 103.4-128.7 -91.4 -26.9 -21.3 12.0 131.9 1208 449 B G T <5S+ 0 0 2 -4,-2.9 2,-0.3 -5,-0.3 45,-0.2 0.610 72.2 54.8 94.0 14.6 -17.5 12.2 131.8 1209 450 B Y S - 0 0 23 3,-0.4 3,-2.0 -2,-0.3 64,-0.4 -0.766 54.1-115.2 -80.7 118.1 -17.4 16.7 137.6 1211 452 B A T 3 S- 0 0 37 -2,-0.6 64,-0.2 1,-0.3 65,-0.1 -0.343 92.6 -4.5 -57.5 124.2 -20.6 18.7 137.4 1212 453 B G T 3 S+ 0 0 26 62,-2.8 -1,-0.3 -2,-0.1 3,-0.1 0.552 115.0 94.5 68.9 9.2 -19.9 22.4 137.9 1213 454 B N <> + 0 0 57 -3,-2.0 4,-1.5 61,-0.3 -3,-0.4 -0.631 33.6 159.5-131.8 75.8 -16.2 21.8 138.6 1214 455 B P H > S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 5,-0.3 0.817 76.5 63.1 -67.7 -26.7 -14.2 22.2 135.4 1215 456 B G H > S+ 0 0 3 76,-0.5 4,-1.8 1,-0.2 5,-0.2 0.961 105.4 41.1 -56.1 -58.1 -11.1 22.8 137.7 1216 457 B A H > S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.833 113.4 57.2 -63.6 -31.2 -11.2 19.3 139.3 1217 458 B S H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.953 109.3 40.5 -66.6 -53.2 -12.0 17.7 135.9 1218 459 B V H X S+ 0 0 5 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.850 115.2 54.1 -64.4 -34.4 -8.9 19.0 133.9 1219 460 B Q H X S+ 0 0 24 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.927 108.2 48.0 -66.2 -44.4 -6.7 18.4 136.9 1220 461 B R H X S+ 0 0 46 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.876 106.2 60.2 -63.5 -36.5 -7.8 14.7 137.1 1221 462 B G H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.926 108.0 42.8 -55.6 -47.5 -7.2 14.4 133.4 1222 463 B Y H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.934 113.8 51.9 -66.2 -43.9 -3.5 15.3 133.8 1223 464 B D H X S+ 0 0 8 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.895 111.5 48.0 -55.2 -40.5 -3.3 13.0 136.9 1224 465 B Q H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.846 108.0 53.4 -74.8 -35.6 -4.8 10.2 134.8 1225 466 B Y H X S+ 0 0 12 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.961 112.4 46.1 -55.0 -52.2 -2.5 10.8 131.9 1226 467 B G H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.918 111.8 50.7 -58.9 -45.8 0.4 10.5 134.4 1227 468 B L H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.854 104.5 58.7 -60.3 -36.9 -1.0 7.4 136.0 1228 469 B S H X S+ 0 0 2 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.901 104.0 51.0 -59.9 -45.0 -1.4 5.8 132.6 1229 470 B V H X S+ 0 0 22 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.917 113.3 45.3 -56.0 -48.0 2.3 6.1 131.9 1230 471 B I H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.895 110.1 55.3 -64.4 -42.7 3.1 4.5 135.3 1231 472 B A H ><>S+ 0 0 0 -4,-3.0 5,-2.6 2,-0.2 3,-0.5 0.951 108.6 47.0 -54.3 -53.3 0.4 1.8 134.6 1232 473 B D H ><5S+ 0 0 67 -4,-2.5 3,-2.3 1,-0.2 -1,-0.2 0.911 108.4 55.3 -54.9 -45.7 2.1 0.8 131.3 1233 474 B E H 3<5S+ 0 0 96 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.816 109.1 48.5 -59.5 -31.3 5.5 0.7 132.9 1234 475 B L T <<5S- 0 0 53 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.325 120.1-112.5 -88.7 6.2 4.1 -1.8 135.5 1235 476 B G T < 5S+ 0 0 53 -3,-2.3 2,-1.8 1,-0.2 -3,-0.2 0.620 73.1 139.7 71.1 13.7 2.6 -3.9 132.6 1236 477 B L >< + 0 0 56 -5,-2.6 4,-2.4 1,-0.2 5,-0.2 -0.487 22.5 166.8 -85.8 67.4 -1.0 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