==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JUN-99 1QTI . COMPND 2 MOLECULE: ACETYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA; . AUTHOR C.BARTOLUCCI,E.PEROLA,C.PILGER,G.FELS,D.LAMBA . 527 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 5.9 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 . 3 0.6 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 . 37 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 143 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.7 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 0 0 4 2 0 2 3 0 1 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 2 2 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 PARALLEL BRIDGES PER LADDER . 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 0 0 0 0 0 0 1 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 S > 0 0 114 0, 0.0 3,-2.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 144.1 -12.3 87.3 35.3 2 5 A E T 3 + 0 0 63 1,-0.3 23,-0.1 3,-0.0 12,-0.0 0.727 360.0 51.1 -58.4 -23.7 -8.9 86.4 36.8 3 6 A L T 3 S+ 0 0 30 11,-0.1 11,-3.6 10,-0.1 2,-0.5 0.356 96.5 78.3 -97.5 2.9 -10.7 84.9 39.8 4 7 A L E < +A 13 0A 59 -3,-2.0 2,-0.4 9,-0.2 9,-0.2 -0.956 57.6 178.0-114.8 130.0 -13.1 82.7 37.8 5 8 A V E -A 12 0A 2 7,-3.2 7,-3.8 -2,-0.5 2,-0.6 -0.996 19.6-145.6-134.2 138.8 -11.8 79.4 36.3 6 9 A N E +A 11 0A 100 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.905 25.0 174.6-106.8 123.8 -13.6 76.8 34.4 7 10 A T E > -A 10 0A 11 3,-1.9 3,-0.6 -2,-0.6 173,-0.1 -0.694 49.4 -98.5-120.1 173.5 -12.5 73.2 35.0 8 11 A K T 3 S+ 0 0 119 1,-0.2 3,-0.1 -2,-0.2 172,-0.1 0.640 125.1 50.0 -66.3 -12.1 -13.7 69.8 33.8 9 12 A S T 3 S- 0 0 16 1,-0.4 42,-2.9 41,-0.1 2,-0.3 0.654 125.3 -70.3 -99.8 -20.9 -15.5 69.6 37.2 10 13 A G E < -A 7 0A 9 -3,-0.6 -3,-1.9 40,-0.2 -1,-0.4 -0.851 64.4 -49.2 150.5 175.2 -17.3 72.9 37.2 11 14 A K E -Ab 6 54A 90 42,-0.9 44,-3.1 40,-0.5 2,-0.4 -0.590 49.4-159.3 -80.3 138.3 -16.7 76.7 37.4 12 15 A V E -Ab 5 55A 0 -7,-3.8 -7,-3.2 -2,-0.3 2,-0.6 -0.976 5.7-158.4-123.0 128.6 -14.5 77.8 40.3 13 16 A M E -Ab 4 56A 68 42,-2.6 44,-2.2 -2,-0.4 -9,-0.2 -0.906 17.7-175.5-109.6 110.6 -14.5 81.3 41.7 14 17 A G - 0 0 4 -11,-3.6 2,-0.3 -2,-0.6 13,-0.2 0.088 17.8-117.6 -85.9-159.0 -11.4 82.3 43.6 15 18 A T E -C 26 0B 42 11,-1.9 11,-2.2 42,-0.3 2,-0.5 -0.997 20.1-112.9-148.1 141.9 -10.3 85.3 45.6 16 19 A R E -C 25 0B 107 -2,-0.3 9,-0.3 9,-0.2 -13,-0.0 -0.660 37.1-165.2 -77.9 119.9 -7.6 87.9 45.3 17 20 A V E -C 24 0B 28 7,-3.9 7,-2.3 -2,-0.5 2,-0.1 -0.916 15.8-125.3-113.3 132.4 -5.2 87.5 48.2 18 21 A P E +C 23 0B 71 0, 0.0 5,-0.3 0, 0.0 2,-0.3 -0.422 29.6 179.6 -73.9 145.2 -2.6 90.1 49.3 19 22 A V E > -C 22 0B 3 3,-2.4 3,-1.3 -2,-0.1 -2,-0.0 -0.938 59.7 -28.2-151.7 125.8 1.1 89.0 49.6 20 23 A L T 3 S- 0 0 45 -2,-0.3 3,-0.1 1,-0.3 430,-0.0 0.842 130.0 -38.5 33.2 59.9 4.2 90.9 50.6 21 24 A S T 3 S+ 0 0 131 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.714 134.8 68.2 68.7 24.6 2.8 94.3 49.3 22 25 A S E < S-C 19 0B 37 -3,-1.3 -3,-2.4 -5,-0.0 2,-0.3 -0.683 72.7-119.5-146.9-162.2 1.2 92.6 46.3 23 26 A H E +C 18 0B 81 -5,-0.3 77,-0.4 -2,-0.2 2,-0.3 -0.986 20.2 173.3-151.7 159.8 -1.6 90.2 45.4 24 27 A I E -C 17 0B 1 -7,-2.3 -7,-3.9 -2,-0.3 2,-0.3 -0.892 35.8 -92.8-153.1 177.3 -2.4 86.9 43.8 25 28 A S E -CD 16 98B 0 73,-2.7 73,-2.9 -2,-0.3 2,-0.4 -0.795 31.5-169.8-104.7 146.8 -5.4 84.6 43.4 26 29 A A E -CD 15 97B 0 -11,-2.2 -11,-1.9 -2,-0.3 2,-0.6 -0.999 11.4-166.0-137.4 133.4 -6.3 81.7 45.6 27 30 A F E - D 0 96B 1 69,-2.9 69,-2.7 -2,-0.4 2,-0.4 -0.939 22.8-178.8-120.1 103.0 -8.9 79.0 45.0 28 31 A L E +eD 58 95B 14 29,-1.7 31,-0.7 -2,-0.6 67,-0.2 -0.878 54.8 21.1-111.7 137.9 -9.5 77.3 48.3 29 32 A G E + 0 0 6 65,-0.8 -1,-0.2 -2,-0.4 66,-0.2 0.808 68.9 168.1 83.9 31.0 -11.8 74.4 49.2 30 33 A I E - D 0 94B 0 64,-2.5 64,-1.5 -3,-0.3 -1,-0.2 -0.679 35.4-126.7 -78.9 122.0 -12.1 73.0 45.7 31 34 A P E + D 0 93B 1 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.473 33.8 171.5 -70.1 136.9 -13.7 69.6 46.0 32 35 A F + 0 0 2 60,-1.6 16,-0.7 1,-0.2 2,-0.3 0.340 65.2 27.8-124.8 3.2 -11.8 66.8 44.3 33 36 A A B S-O 47 0C 4 59,-0.7 -1,-0.2 14,-0.2 59,-0.1 -0.972 90.0 -90.1-156.6 161.2 -13.8 63.8 45.6 34 37 A E - 0 0 34 12,-2.0 12,-0.4 -2,-0.3 14,-0.1 -0.561 64.5 -85.9 -74.7 142.7 -17.3 62.9 46.7 35 38 A P - 0 0 26 0, 0.0 2,-0.8 0, 0.0 55,-0.2 -0.311 35.7-137.9 -51.7 120.1 -17.6 63.4 50.5 36 39 A P + 0 0 5 0, 0.0 7,-0.2 0, 0.0 6,-0.1 0.079 62.5 128.7 -71.1 30.2 -16.4 60.1 52.0 37 40 A V > + 0 0 58 -2,-0.8 3,-1.6 3,-0.2 2,-0.0 -0.221 52.3 11.0 -81.9 173.2 -19.2 60.3 54.5 38 41 A G G > S- 0 0 48 1,-0.3 3,-1.7 2,-0.2 0, 0.0 -0.300 133.8 -8.2 63.8-138.6 -21.9 57.7 55.3 39 42 A N G 3 S+ 0 0 115 1,-0.3 -1,-0.3 3,-0.1 4,-0.1 0.556 127.8 74.7 -69.1 -4.9 -21.4 54.2 54.1 40 43 A M G X + 0 0 52 -3,-1.6 3,-1.8 -5,-0.1 -1,-0.3 0.650 66.7 116.2 -81.1 -17.0 -18.5 55.6 52.1 41 44 A R T < S+ 0 0 9 -3,-1.7 3,-0.1 1,-0.3 -4,-0.1 -0.288 86.7 11.0 -54.9 135.1 -16.3 55.9 55.2 42 45 A F T 3 S+ 0 0 1 108,-0.8 121,-0.5 1,-0.3 -1,-0.3 0.105 108.6 114.9 80.5 -22.7 -13.3 53.6 55.0 43 46 A R S < S- 0 0 107 -3,-1.8 -1,-0.3 -7,-0.2 117,-0.1 -0.263 79.0 -88.6 -74.4 164.3 -14.2 53.2 51.3 44 47 A R - 0 0 82 115,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.375 54.9 -89.9 -70.7 152.5 -12.0 54.4 48.4 45 48 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.425 36.8-145.7 -67.5 135.3 -12.6 57.9 47.2 46 49 A E - 0 0 111 -12,-0.4 -12,-2.0 -2,-0.1 2,-0.1 -0.706 33.4 -93.4 -95.6 151.7 -15.2 58.4 44.4 47 50 A P B -O 33 0C 81 0, 0.0 2,-0.5 0, 0.0 -14,-0.2 -0.419 45.8-103.1 -66.9 141.0 -14.6 61.1 41.8 48 51 A K - 0 0 43 -16,-0.7 3,-0.1 -14,-0.1 -14,-0.1 -0.501 37.6-121.3 -67.6 116.1 -16.2 64.4 42.7 49 52 A K - 0 0 143 -2,-0.5 -1,-0.1 1,-0.1 -16,-0.1 -0.304 35.3-101.9 -57.5 135.8 -19.3 64.7 40.5 50 53 A P - 0 0 99 0, 0.0 2,-0.4 0, 0.0 -40,-0.2 -0.201 37.8-138.7 -58.7 152.2 -19.2 67.9 38.3 51 54 A W - 0 0 35 -42,-2.9 -40,-0.5 2,-0.1 2,-0.2 -0.918 1.7-136.7-121.3 144.6 -21.2 70.8 39.5 52 55 A S S S+ 0 0 118 -2,-0.4 -43,-0.0 -42,-0.1 0, 0.0 -0.521 73.6 26.4 -86.8 161.6 -23.4 73.4 37.6 53 56 A G S S- 0 0 46 -2,-0.2 -42,-0.9 2,-0.1 2,-0.5 -0.130 107.3 -48.2 77.4-179.9 -23.0 77.0 38.6 54 57 A V E -b 11 0A 78 -44,-0.1 2,-0.5 -42,-0.1 -42,-0.2 -0.812 50.0-138.3 -96.4 126.8 -20.0 78.7 40.2 55 58 A W E -b 12 0A 71 -44,-3.1 -42,-2.6 -2,-0.5 2,-0.9 -0.716 20.8-124.3 -84.4 125.9 -18.3 77.0 43.2 56 59 A N E +b 13 0A 109 -2,-0.5 3,-0.3 -44,-0.2 -42,-0.1 -0.587 39.1 166.5 -73.6 104.1 -17.3 79.4 45.9 57 60 A A + 0 0 0 -44,-2.2 -29,-1.7 -2,-0.9 -42,-0.3 -0.397 41.6 102.6-116.2 54.2 -13.6 78.9 46.4 58 61 A S B S+e 28 0B 42 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.2 0.399 74.6 56.2-113.2 -0.7 -12.6 81.9 48.4 59 62 A T S S- 0 0 93 -31,-0.7 -1,-0.1 -3,-0.3 0, 0.0 -0.992 88.6 -97.6-138.2 144.0 -12.4 80.2 51.9 60 63 A Y - 0 0 43 -2,-0.3 2,-0.1 1,-0.1 3,-0.1 -0.135 42.8-124.7 -52.5 146.1 -10.5 77.3 53.4 61 64 A P - 0 0 15 0, 0.0 62,-0.1 0, 0.0 -1,-0.1 -0.310 36.4 -74.0 -88.7 176.2 -12.5 74.0 53.6 62 65 A N - 0 0 51 28,-0.3 2,-0.3 1,-0.1 25,-0.2 -0.148 49.9-118.7 -61.8 165.5 -13.2 71.9 56.7 63 66 A N E -p 87 0D 4 23,-2.4 25,-2.6 22,-0.3 27,-0.1 -0.756 33.8 -95.2-105.2 156.0 -10.3 69.8 58.1 64 67 A a E -p 88 0D 3 56,-0.4 2,-0.5 -2,-0.3 25,-0.2 -0.346 49.2 -88.6 -70.6 153.5 -10.4 66.0 58.2 65 68 A Q + 0 0 33 23,-0.5 2,-0.3 22,-0.1 82,-0.2 -0.499 67.6 155.8 -64.1 113.0 -11.5 64.3 61.5 66 69 A Q - 0 0 3 -2,-0.5 2,-0.3 -3,-0.1 53,-0.2 -0.943 51.0 -88.5-142.1 161.3 -8.4 63.9 63.5 67 70 A Y - 0 0 85 51,-0.9 2,-0.4 -2,-0.3 51,-0.0 -0.527 47.8-137.2 -68.5 127.2 -7.1 63.5 67.1 68 71 A V - 0 0 48 -2,-0.3 2,-0.4 14,-0.1 -1,-0.1 -0.764 10.6-123.9 -95.1 133.2 -6.5 67.0 68.4 69 72 A D + 0 0 27 -2,-0.4 3,-0.1 9,-0.1 13,-0.1 -0.582 38.0 160.6 -76.0 125.1 -3.4 67.8 70.4 70 73 A E + 0 0 144 -2,-0.4 -1,-0.1 3,-0.1 9,-0.0 0.035 38.1 115.2-132.4 24.6 -4.1 69.2 73.9 71 74 A Q S S+ 0 0 98 1,-0.3 -1,-0.1 4,-0.0 -2,-0.0 0.743 95.9 16.1 -65.3 -26.4 -0.7 68.4 75.5 72 75 A F S > S- 0 0 40 3,-0.1 3,-2.9 -3,-0.1 -1,-0.3 -0.397 87.0-150.4-147.8 62.9 -0.1 72.2 75.8 73 76 A P T 3 S+ 0 0 98 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 0.008 82.2 8.7 -38.2 131.7 -3.4 74.1 75.4 74 77 A G T 3 S+ 0 0 64 1,-0.2 2,-0.7 2,-0.1 3,-0.1 0.376 90.8 135.7 76.0 -5.6 -2.9 77.6 73.9 75 78 A F X> - 0 0 35 -3,-2.9 4,-3.1 1,-0.2 3,-1.8 -0.679 46.7-154.2 -79.9 116.1 0.8 76.9 73.2 76 79 A S H 3> S+ 0 0 70 -2,-0.7 4,-1.9 1,-0.3 -1,-0.2 0.885 90.6 67.7 -55.3 -41.2 1.5 78.2 69.7 77 80 A G H 34 S+ 0 0 1 1,-0.2 -1,-0.3 2,-0.2 352,-0.1 0.713 118.7 20.8 -53.5 -22.2 4.4 75.8 69.3 78 81 A S H X4 S+ 0 0 0 -3,-1.8 3,-1.5 -6,-0.2 4,-0.3 0.707 116.9 59.5-117.2 -36.4 1.8 73.0 69.3 79 82 A E H >< S+ 0 0 66 -4,-3.1 3,-1.5 1,-0.3 -3,-0.2 0.737 88.8 79.8 -67.6 -19.3 -1.5 74.5 68.4 80 83 A M T 3< S+ 0 0 52 -4,-1.9 46,-0.4 -5,-0.3 -1,-0.3 0.583 96.2 44.0 -63.9 -9.4 0.1 75.6 65.1 81 84 A W T < S+ 0 0 55 -3,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.432 95.0 103.5-110.7 -7.1 -0.4 72.0 63.8 82 85 A N S < S- 0 0 24 -3,-1.5 -14,-0.1 -4,-0.3 39,-0.0 -0.435 89.9 -85.6 -77.8 150.9 -3.9 71.7 65.1 83 86 A P - 0 0 28 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.336 35.3-167.3 -55.8 126.9 -6.9 72.0 62.8 84 87 A N + 0 0 60 2,-0.1 2,-0.3 -4,-0.1 -2,-0.0 0.172 69.8 56.1-103.1 18.1 -7.8 75.7 62.4 85 88 A R S S- 0 0 111 0, 0.0 -22,-0.3 0, 0.0 -23,-0.1 -0.985 105.2 -74.0-144.9 152.5 -11.1 74.9 60.8 86 89 A E - 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0 0 0 95,-0.4 95,-0.2 -24,-0.2 -1,-0.1 -0.909 50.4-178.4 179.2 152.9 10.1 61.4 55.8 225 228 A S > - 0 0 0 -2,-0.3 3,-1.3 1,-0.1 -24,-0.3 -0.975 42.1-104.0-156.5 161.9 10.4 58.5 53.4 226 229 A P T 3 S+ 0 0 0 0, 0.0 -25,-0.1 0, 0.0 76,-0.1 0.850 115.4 55.0 -61.4 -33.8 8.3 55.5 52.2 227 230 A N T 3 S+ 0 0 32 173,-0.2 5,-0.0 75,-0.1 -26,-0.0 0.099 73.5 137.1 -89.1 22.9 10.3 53.0 54.2 228 231 A C X> - 0 0 3 -3,-1.3 3,-1.9 1,-0.1 4,-0.6 -0.537 63.7-122.3 -72.9 135.1 10.0 54.7 57.6 229 232 A P T 34 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 167,-0.1 0.673 112.5 39.6 -47.4 -24.0 9.3 52.2 60.4 230 233 A W T 34 S+ 0 0 5 166,-0.3 57,-0.3 1,-0.1 3,-0.1 0.509 95.3 80.3-106.4 -10.5 6.1 54.0 61.3 231 234 A A T <4 S+ 0 0 0 -3,-1.9 2,-0.3 -6,-0.1 -1,-0.1 0.686 102.8 12.2 -74.0 -17.1 4.8 54.9 57.8 232 235 A S < - 0 0 25 -4,-0.6 2,-0.2 58,-0.2 60,-0.2 -0.997 55.9-163.0-158.3 161.9 3.4 51.4 57.2 233 236 A V B -q 292 0E 22 58,-2.0 60,-1.8 -2,-0.3 2,-0.1 -0.800 35.6 -90.0-135.7 175.3 2.3 48.1 58.6 234 237 A S > - 0 0 59 -2,-0.2 4,-2.4 58,-0.2 5,-0.1 -0.386 35.9-115.3 -82.5 167.1 1.5 44.6 57.4 235 238 A V H > S+ 0 0 42 58,-0.4 4,-2.5 2,-0.2 -79,-0.3 0.814 119.2 56.7 -72.4 -28.8 -2.1 43.7 56.4 236 239 A A H > S+ 0 0 68 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.966 112.2 39.4 -64.0 -51.9 -2.0 41.2 59.3 237 240 A E H > S+ 0 0 36 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.871 115.1 53.7 -65.0 -37.5 -1.1 44.0 61.7 238 241 A G H X S+ 0 0 5 -4,-2.4 4,-1.3 2,-0.2 -84,-0.5 0.873 111.9 44.4 -64.1 -37.9 -3.5 46.3 60.0 239 242 A R H X S+ 0 0 79 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.895 111.8 54.7 -70.7 -41.4 -6.3 43.7 60.4 240 243 A R H X S+ 0 0 79 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.914 111.3 43.0 -56.7 -48.5 -5.1 43.2 64.0 241 244 A R H X S+ 0 0 20 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.766 111.3 55.9 -71.8 -27.3 -5.5 46.9 64.8 242 245 A A H X S+ 0 0 0 -4,-1.3 4,-1.3 -88,-0.3 -2,-0.2 0.920 111.6 42.0 -70.7 -45.6 -8.8 47.2 63.0 243 246 A V H X S+ 0 0 31 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.904 112.3 54.3 -67.2 -42.9 -10.4 44.4 65.0 244 247 A E H X S+ 0 0 51 -4,-2.1 4,-1.9 1,-0.3 -1,-0.2 0.834 106.8 52.7 -59.8 -32.8 -8.8 45.8 68.2 245 248 A L H < S+ 0 0 0 -4,-1.3 4,-0.5 2,-0.2 -1,-0.3 0.836 108.9 48.8 -72.3 -32.6 -10.4 49.1 67.4 246 249 A G H ><>S+ 0 0 0 -4,-1.3 5,-1.6 2,-0.2 3,-1.2 0.898 108.4 54.3 -71.1 -39.1 -13.8 47.4 67.0 247 250 A R H ><5S+ 0 0 121 -4,-2.7 3,-1.5 1,-0.3 -2,-0.2 0.894 102.9 57.1 -58.6 -42.1 -13.1 45.7 70.4 248 251 A N T 3<5S+ 0 0 47 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.680 112.0 42.4 -64.2 -18.2 -12.6 49.1 71.9 249 252 A L T < 5S- 0 0 10 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.250 115.7-110.6-113.4 12.0 -16.1 50.1 70.8 250 253 A N T < 5 + 0 0 149 -3,-1.5 2,-0.3 -4,-0.2 -3,-0.2 0.980 60.1 168.5 56.8 59.4 -17.9 46.9 71.7 251 254 A b < - 0 0 15 -5,-1.6 2,-0.6 -8,-0.2 -1,-0.2 -0.692 46.6 -99.8-103.4 156.0 -18.4 46.0 68.0 252 255 A N - 0 0 63 6,-0.3 3,-0.3 -2,-0.3 10,-0.2 -0.656 38.9-177.9 -73.6 116.2 -19.6 42.7 66.5 253 256 A L + 0 0 58 -2,-0.6 -1,-0.1 1,-0.2 3,-0.1 0.103 51.3 105.3-104.8 21.7 -16.3 41.1 65.4 254 257 A N S S+ 0 0 139 1,-0.2 2,-0.3 2,-0.0 -1,-0.2 0.756 91.2 7.2 -72.8 -24.9 -17.8 38.0 63.9 255 258 A S S > S- 0 0 38 -3,-0.3 4,-3.3 1,-0.1 5,-0.2 -0.988 71.4-114.0-157.6 148.5 -17.2 39.2 60.3 256 259 A D H > S+ 0 0 31 -2,-0.3 4,-3.3 1,-0.3 5,-0.3 0.872 121.7 51.5 -47.9 -41.0 -15.4 42.1 58.5 257 260 A E H > S+ 0 0 131 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.939 109.9 47.4 -62.7 -48.6 -18.9 43.2 57.4 258 261 A E H > S+ 0 0 78 1,-0.2 4,-1.9 2,-0.2 -6,-0.3 0.953 116.1 46.4 -56.2 -51.0 -20.1 43.1 61.0 259 262 A L H X S+ 0 0 3 -4,-3.3 4,-2.4 1,-0.2 -2,-0.2 0.926 112.7 46.4 -57.8 -54.3 -17.1 45.0 62.1 260 263 A I H X S+ 0 0 3 -4,-3.3 4,-2.0 1,-0.2 -1,-0.2 0.908 110.1 54.8 -58.9 -43.4 -17.1 47.7 59.4 261 264 A H H X S+ 0 0 99 -4,-2.5 4,-1.2 -5,-0.3 -1,-0.2 0.924 109.4 47.2 -56.6 -47.1 -20.8 48.3 59.8 262 265 A b H >X S+ 0 0 17 -4,-1.9 3,-1.3 1,-0.2 4,-1.1 0.970 112.3 48.5 -58.0 -56.2 -20.4 49.0 63.5 263 266 A L H 3< S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.781 109.3 55.0 -55.5 -29.7 -17.4 51.3 63.0 264 267 A R H 3< S+ 0 0 36 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.757 104.1 53.6 -76.9 -25.3 -19.5 53.1 60.3 265 268 A E H << S+ 0 0 138 -3,-1.3 -1,-0.2 -4,-1.2 -2,-0.2 0.685 91.8 96.1 -81.6 -18.5 -22.3 53.7 62.8 266 269 A K S < S- 0 0 46 -4,-1.1 5,-0.0 -5,-0.1 -17,-0.0 -0.449 83.4-111.4 -75.5 144.0 -19.9 55.4 65.3 267 270 A K >> - 0 0 153 -2,-0.1 3,-1.1 1,-0.1 4,-1.0 -0.371 34.1-109.0 -67.9 151.2 -19.5 59.1 65.4 268 271 A P H >> S+ 0 0 23 0, 0.0 4,-1.6 0, 0.0 3,-1.2 0.924 119.2 52.0 -48.5 -50.7 -16.1 60.3 64.2 269 272 A Q H 3> S+ 0 0 80 1,-0.3 4,-1.7 2,-0.2 -3,-0.0 0.744 97.5 68.3 -59.3 -25.5 -14.9 61.3 67.7 270 273 A E H <> S+ 0 0 73 -3,-1.1 4,-0.7 1,-0.2 -1,-0.3 0.882 106.1 40.3 -61.7 -37.9 -15.9 57.9 69.0 271 274 A L H < S+ 0 0 24 -4,-0.7 3,-2.1 -3,-0.2 4,-0.2 0.430 90.8 106.3-101.5 -1.4 -9.8 54.9 71.5 275 278 A E G >< S+ 0 0 4 -4,-1.1 3,-0.9 1,-0.3 -1,-0.2 0.824 79.8 50.9 -46.2 -38.9 -7.6 55.2 68.4 276 279 A W G > S+ 0 0 74 -4,-0.4 3,-0.9 -3,-0.2 -1,-0.3 0.650 90.8 76.2 -79.8 -13.0 -4.5 55.1 70.5 277 280 A N G < S+ 0 0 95 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.405 85.1 68.3 -77.7 4.8 -5.4 52.0 72.4 278 281 A V G < + 0 0 0 -3,-0.9 -1,-0.2 -4,-0.2 -2,-0.1 0.529 63.2 115.0-103.3 -8.0 -4.6 49.7 69.4 279 282 A L < - 0 0 34 -3,-0.9 9,-0.1 1,-0.1 -3,-0.0 -0.346 64.8-135.7 -60.2 144.1 -0.8 50.0 69.1 280 283 A P S S+ 0 0 51 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.674 79.5 34.3 -76.7 -17.2 0.9 46.7 69.8 281 284 A F S S- 0 0 114 74,-0.0 2,-0.9 2,-0.0 -2,-0.1 -0.874 85.2-102.4-136.2 167.9 3.6 48.2 72.0 282 285 A D S S+ 0 0 131 -2,-0.3 2,-0.3 76,-0.1 0, 0.0 -0.821 72.9 147.2 -84.9 112.9 4.4 50.8 74.5 283 286 A S - 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N 0 506B 12 11,-1.9 11,-2.3 -79,-0.1 2,-0.3 -0.913 23.0-129.6-149.6 168.4 24.8 66.6 50.5 496 503 A I E -mN 418 505B 0 -79,-2.2 -77,-2.0 -2,-0.3 2,-0.4 -0.801 17.3-109.3-125.6 169.1 24.7 70.1 51.8 497 504 A D E -m 419 0B 22 7,-1.5 2,-0.7 -2,-0.3 7,-0.3 -0.788 21.8-150.3 -97.0 139.3 23.8 72.0 55.0 498 505 A L E +m 420 0B 1 -79,-2.3 -77,-0.9 -2,-0.4 -76,-0.3 -0.850 51.2 101.5-113.8 94.5 20.7 74.2 54.9 499 506 A N S S- 0 0 14 -2,-0.7 -77,-0.1 2,-0.4 4,-0.1 -0.893 86.2 -78.4-155.7-177.3 21.2 77.1 57.4 500 507 A T S S+ 0 0 51 -2,-0.3 3,-0.1 2,-0.1 -2,-0.0 0.281 99.3 90.5 -78.2 13.6 22.0 80.8 57.5 501 508 A E S S- 0 0 113 1,-0.1 -2,-0.4 3,-0.0 3,-0.1 -0.745 95.2 -69.3-110.4 159.4 25.7 80.1 57.0 502 509 A P - 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 -0.144 68.5 -94.0 -45.5 123.3 28.0 79.8 53.9 503 510 A M - 0 0 45 -7,-0.1 2,-0.3 -4,-0.1 -5,-0.1 -0.028 48.1-170.7 -42.2 139.8 27.0 76.6 52.0 504 511 A K - 0 0 118 -7,-0.3 -7,-1.5 -3,-0.1 2,-0.4 -0.988 11.9-144.1-137.1 143.0 29.1 73.6 53.0 505 512 A V E +N 496 0B 63 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.921 22.3 170.9-113.6 136.9 29.2 70.2 51.4 506 513 A H E -N 495 0B 60 -11,-2.3 -11,-1.9 -2,-0.4 2,-0.3 -0.750 20.2-129.0-130.9 178.5 29.7 67.0 53.4 507 514 A Q E S+N 494 0B 95 -2,-0.2 3,-0.2 -13,-0.2 -13,-0.2 -0.948 71.5 18.1-135.9 156.8 29.5 63.3 52.6 508 515 A R S > S- 0 0 147 -15,-1.0 3,-1.4 -16,-0.3 2,-0.6 0.963 75.7-138.3 49.4 68.7 27.9 60.1 54.0 509 516 A L T 3 S- 0 0 8 -16,-0.4 -1,-0.2 1,-0.3 -107,-0.0 -0.427 77.1 -20.8 -60.8 104.9 25.2 61.8 56.1 510 517 A R T 3> S+ 0 0 76 -2,-0.6 4,-2.1 -3,-0.2 -1,-0.3 0.849 83.0 158.9 60.4 43.4 25.2 59.8 59.4 511 518 A V H <> + 0 0 57 -3,-1.4 4,-3.4 2,-0.2 5,-0.3 0.948 67.6 52.5 -57.1 -57.2 26.8 56.6 58.0 512 519 A Q H > S+ 0 0 140 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.932 116.6 37.8 -45.2 -61.6 28.0 55.2 61.3 513 520 A M H > S+ 0 0 33 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.831 119.4 49.5 -64.7 -31.9 24.6 55.4 63.0 514 521 A c H X S+ 0 0 6 -4,-2.1 4,-3.4 2,-0.2 5,-0.5 0.797 103.2 57.1 -80.8 -27.0 22.8 54.4 59.8 515 522 A V H X>S+ 0 0 57 -4,-3.4 5,-2.1 3,-0.2 4,-1.5 0.855 112.2 46.7 -66.7 -33.0 24.9 51.4 59.0 516 523 A F H <>S+ 0 0 6 -4,-1.3 5,-3.3 -5,-0.3 -2,-0.2 0.922 119.3 37.7 -72.0 -47.7 23.8 50.3 62.5 517 524 A W H <5S+ 0 0 13 -4,-2.0 -2,-0.2 3,-0.2 -3,-0.2 0.915 125.5 37.2 -71.6 -44.7 20.2 51.1 62.0 518 525 A N H <5S+ 0 0 45 -4,-3.4 -3,-0.2 -5,-0.1 -2,-0.2 0.829 135.6 10.0 -80.7 -32.9 19.9 50.0 58.4 519 526 A Q T X5S+ 0 0 129 -4,-1.5 4,-1.8 -5,-0.5 -3,-0.2 0.824 125.2 39.7-112.0 -63.7 22.2 47.0 58.4 520 527 A F H > S+ 0 0 58 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.893 113.2 48.4 -57.1 -39.8 17.9 44.5 61.5 523 530 A K H X S+ 0 0 158 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.888 115.5 45.7 -66.0 -39.4 20.4 41.6 61.0 524 531 A L H X S+ 0 0 17 -4,-2.8 4,-3.3 2,-0.2 -3,-0.2 0.977 111.5 48.5 -67.2 -57.8 20.6 41.2 64.8 525 532 A L H < S+ 0 0 38 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.841 116.7 46.6 -51.3 -36.1 16.9 41.4 65.6 526 533 A N H < S+ 0 0 136 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.916 111.3 48.5 -74.4 -44.9 16.4 38.9 62.9 527 534 A A H < 0 0 82 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.913 360.0 360.0 -60.5 -41.7 19.2 36.5 64.0 528 535 A T < 0 0 85 -4,-3.3 -1,-0.3 -5,-0.1 -2,-0.2 0.350 360.0 360.0 -96.0 360.0 17.9 36.7 67.5