==== 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 COMPLEX(LECTIN/TRANSFERRIN) 07-JAN-94 1LGB . COMPND 2 MOLECULE: LEGUME ISOLECTIN II (ALPHA CHAIN); . SOURCE 2 ORGANISM_SCIENTIFIC: LATHYRUS OCHRUSS; . AUTHOR Y.BOURNE,C.CAMBILLAU . 386 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17357.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 26.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 44 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 3 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 4 2 2 3 3 1 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 . 0 0 0 1 0 0 1 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 1 A T 0 0 123 0, 0.0 2,-0.4 0, 0.0 227,-0.2 0.000 360.0 360.0 360.0 132.2 25.8 36.4 50.7 2 2 A E E +A 227 0A 105 225,-2.1 225,-2.9 226,-0.1 2,-0.3 -0.755 360.0 177.8 -91.1 136.7 23.4 38.4 52.8 3 3 A T E +A 226 0A 64 -2,-0.4 2,-0.4 223,-0.2 223,-0.2 -0.893 15.9 174.7-152.2 117.8 23.7 37.6 56.5 4 4 A T E +A 225 0A 55 221,-1.7 221,-2.7 -2,-0.3 2,-0.3 -0.970 10.9 168.5-120.4 139.5 22.0 38.9 59.7 5 5 A S E +A 224 0A 65 -2,-0.4 2,-0.3 219,-0.2 219,-0.2 -0.976 6.8 174.9-152.2 134.6 22.5 37.4 63.1 6 6 A F E -A 223 0A 15 217,-1.6 217,-0.9 -2,-0.3 2,-0.4 -0.992 10.4-164.7-141.6 147.2 21.6 38.5 66.7 7 7 A S E -A 222 0A 93 -2,-0.3 2,-0.5 215,-0.2 215,-0.2 -0.939 7.9-171.0-138.3 106.8 22.0 36.8 70.1 8 8 A I E +A 221 0A 13 213,-2.4 213,-1.6 -2,-0.4 3,-0.1 -0.876 14.7 164.7-103.0 130.1 20.1 38.1 73.1 9 9 A T S S+ 0 0 105 -2,-0.5 2,-0.5 1,-0.2 -1,-0.1 0.776 72.4 26.3-111.3 -41.1 20.8 36.8 76.6 10 10 A K S S- 0 0 123 20,-0.1 2,-1.5 210,-0.0 20,-0.2 -0.834 71.5-144.5-132.6 94.7 19.3 39.3 79.0 11 11 A F - 0 0 0 18,-0.9 16,-0.6 -2,-0.5 19,-0.3 -0.387 30.0-148.9 -58.0 89.0 16.4 41.3 77.7 12 12 A G - 0 0 20 -2,-1.5 14,-0.1 17,-0.2 16,-0.1 -0.163 23.9-102.0 -60.8 159.6 17.2 44.5 79.6 13 13 A P S S+ 0 0 122 0, 0.0 13,-0.2 0, 0.0 -1,-0.1 0.651 122.3 41.7 -55.8 -20.9 14.4 46.9 80.8 14 14 A D S S+ 0 0 137 0, 0.0 -3,-0.1 0, 0.0 12,-0.0 0.860 78.3 171.6 -93.1 -46.6 15.2 49.3 77.9 15 15 A Q + 0 0 25 1,-0.1 3,-0.3 2,-0.1 -4,-0.0 0.754 3.9 172.4 29.2 76.5 15.6 46.7 75.0 16 16 A P + 0 0 90 0, 0.0 2,-1.4 0, 0.0 -1,-0.1 0.794 63.1 73.9 -73.1 -39.9 15.8 48.8 71.8 17 17 A N S S+ 0 0 63 29,-0.1 30,-0.4 30,-0.1 2,-0.3 -0.033 97.6 54.1 -73.2 35.6 16.7 46.1 69.3 18 18 A L S S- 0 0 10 -2,-1.4 2,-0.4 -3,-0.3 28,-0.2 -0.922 75.8-126.8-152.1 174.9 13.2 44.7 69.3 19 19 A I - 0 0 55 -2,-0.3 26,-1.6 26,-0.1 2,-0.5 -0.994 17.8-160.3-131.5 132.2 9.7 45.9 68.9 20 20 A F E +I 44 0B 63 -2,-0.4 2,-0.4 24,-0.2 24,-0.2 -0.984 15.4 178.0-113.1 128.9 7.1 45.2 71.5 21 21 A Q E +I 43 0B 34 22,-3.2 22,-1.5 -2,-0.5 2,-0.8 -0.998 53.5 4.6-137.6 145.5 3.5 45.4 70.5 22 22 A G E S-I 42 0B 59 -2,-0.4 20,-0.2 1,-0.2 -2,-0.1 -0.830 128.4 -31.5 88.1-114.0 0.2 44.8 72.3 23 23 A D S S+ 0 0 76 18,-2.0 19,-0.2 -2,-0.8 -1,-0.2 0.728 96.8 116.3 -98.4 -87.9 1.3 44.2 75.9 24 24 A G + 0 0 2 9,-1.6 2,-0.3 17,-0.1 9,-0.2 0.785 30.0 154.5 20.2 131.0 4.7 42.5 76.0 25 25 A Y E -B 32 0A 80 7,-1.4 7,-3.9 5,-0.1 2,-0.1 -0.917 43.8 -84.7-161.6 175.1 7.8 44.1 77.6 26 26 A T E +B 31 0A 16 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.427 47.7 161.4 -86.8 167.9 11.1 43.1 79.2 27 27 A T + 0 0 59 3,-1.6 2,-1.7 -16,-0.6 3,-0.2 -0.564 58.0 3.7-154.6-145.2 11.3 42.3 82.9 28 28 A K S S- 0 0 118 1,-0.3 -17,-0.1 -2,-0.2 -16,-0.1 -0.371 131.8 -50.9 -53.5 84.1 13.7 40.6 85.3 29 29 A E S S+ 0 0 93 -2,-1.7 -18,-0.9 -19,-0.1 2,-0.3 0.711 124.7 102.1 52.3 24.6 16.3 40.0 82.5 30 30 A R S S- 0 0 44 -19,-0.3 -3,-1.6 -20,-0.2 2,-0.4 -0.985 73.1-123.7-143.7 148.3 13.4 38.5 80.4 31 31 A L E -BC 26 218A 0 187,-2.0 187,-2.9 -2,-0.3 2,-0.4 -0.740 30.2-159.5 -87.1 131.6 11.0 39.3 77.6 32 32 A T E +BC 25 217A 9 -7,-3.9 -7,-1.4 -2,-0.4 185,-0.2 -0.943 18.1 177.8-116.3 135.1 7.4 38.9 78.7 33 33 A L E S+ 0 0 0 183,-1.9 -9,-1.6 -2,-0.4 2,-0.4 0.818 73.1 12.6-100.1 -50.4 4.5 38.4 76.2 34 34 A T E - C 0 216A 1 182,-0.9 182,-1.3 -11,-0.1 2,-1.0 -0.999 65.3-139.0-133.7 131.4 1.4 38.0 78.3 35 35 A K - 0 0 145 -2,-0.4 2,-1.4 180,-0.2 180,-0.1 -0.838 54.1 -92.1 -89.5 104.6 1.1 38.7 82.0 36 36 A A S S+ 0 0 32 -2,-1.0 179,-0.2 36,-0.2 2,-0.1 0.192 88.3 118.9 -15.0 54.9 -1.0 35.6 83.1 37 37 A V - 0 0 68 -2,-1.4 2,-0.5 177,-0.2 3,-0.3 -0.399 69.4 -77.0-118.9-171.3 -4.4 37.4 82.8 38 38 A R S S- 0 0 196 1,-0.2 173,-0.2 -2,-0.1 172,-0.1 -0.833 98.3 -7.4 -97.1 127.7 -7.6 37.2 80.8 39 39 A N S S+ 0 0 122 171,-1.1 2,-0.4 -2,-0.5 -1,-0.2 0.883 83.7 140.5 57.6 63.5 -7.7 38.3 77.1 40 40 A T E - J 0 209B 27 169,-0.5 169,-0.9 -3,-0.3 2,-0.4 -0.964 39.3-141.1-135.6 145.9 -4.4 39.9 76.3 41 41 A V E - J 0 208B 32 -2,-0.4 -18,-2.0 167,-0.2 2,-0.4 -0.878 18.7-175.4-106.1 136.4 -2.2 39.9 73.2 42 42 A G E +IJ 22 207B 0 165,-2.2 165,-2.2 -2,-0.4 2,-0.3 -0.987 12.6 149.0-137.7 129.4 1.6 39.8 73.3 43 43 A R E -IJ 21 206B 0 -22,-1.5 -22,-3.2 -2,-0.4 2,-0.4 -0.953 16.6-175.3-159.4 141.1 4.2 39.9 70.7 44 44 A A E -IJ 20 205B 0 161,-2.6 161,-3.5 -2,-0.3 2,-0.4 -0.998 7.5-176.9-137.0 133.7 7.7 41.2 70.1 45 45 A L E - J 0 204B 3 -26,-1.6 159,-0.2 -2,-0.4 -26,-0.1 -0.989 35.1-103.7-140.1 118.9 9.6 41.1 66.8 46 46 A Y - 0 0 42 157,-0.8 -28,-0.3 -2,-0.4 157,-0.2 0.010 32.8-119.5 -34.9 142.7 13.2 42.2 66.3 47 47 A S S S+ 0 0 43 -30,-0.4 -29,-0.1 155,-0.1 -1,-0.1 0.785 87.4 72.6 -65.7 -36.2 13.7 45.6 64.6 48 48 A S S S- 0 0 68 -31,-0.2 2,-0.1 1,-0.0 153,-0.1 -0.731 77.4-133.0 -86.6 126.5 15.6 44.9 61.4 49 49 A P - 0 0 50 0, 0.0 2,-0.3 0, 0.0 153,-0.2 -0.481 21.0-149.1 -73.9 142.4 13.7 43.1 58.6 50 50 A I E -K 201 0B 4 151,-3.0 151,-3.2 -2,-0.1 2,-0.6 -0.861 8.2-130.8-109.9 148.6 15.6 40.2 57.1 51 51 A H E -K 200 0B 26 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.928 21.4-178.3-104.3 122.3 15.4 39.1 53.5 52 52 A I + 0 0 1 147,-2.4 -1,-0.2 -2,-0.6 147,-0.1 0.951 62.4 20.4 -78.5 -60.5 14.8 35.3 53.1 53 53 A W - 0 0 41 146,-0.3 2,-0.4 145,-0.2 7,-0.2 -0.276 68.2-123.7-104.8-173.2 14.7 34.8 49.4 54 54 A D B > -P 59 0C 23 5,-0.6 5,-0.6 1,-0.1 3,-0.4 -0.975 11.5-172.4-133.9 117.1 15.8 36.6 46.2 55 55 A S T > 5S+ 0 0 84 -2,-0.4 3,-0.9 2,-0.2 -1,-0.1 0.899 92.8 63.6 -73.5 -36.8 13.2 37.4 43.5 56 56 A K T 3 5S+ 0 0 171 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.662 129.4 6.0 -57.3 -19.7 16.3 38.4 41.5 57 57 A T T 3 5S- 0 0 79 -3,-0.4 -1,-0.3 2,-0.1 -2,-0.2 0.037 92.8-120.7-159.2 37.6 17.3 34.8 41.6 58 58 A G T < 5 + 0 0 37 -3,-0.9 2,-0.5 -4,-0.2 -3,-0.2 0.610 59.1 151.2 22.9 39.5 14.6 32.7 43.4 59 59 A N B < -P 54 0C 71 -5,-0.6 -5,-0.6 169,-0.1 2,-0.2 -0.817 32.9-150.6 -99.6 126.3 17.0 31.6 46.1 60 60 A V - 0 0 24 -2,-0.5 168,-0.4 -7,-0.2 -7,-0.2 -0.504 19.9-109.0 -90.3 165.3 15.6 30.8 49.5 61 61 A A - 0 0 1 -2,-0.2 2,-0.4 166,-0.1 166,-0.2 -0.536 7.6-136.6-101.1 159.6 17.5 31.3 52.8 62 62 A N E +D 226 0A 81 164,-2.0 164,-1.4 -2,-0.2 2,-0.3 -0.886 35.8 170.5-103.5 138.4 19.0 29.0 55.4 63 63 A F E -DE 225 166A 6 103,-1.0 103,-1.8 -2,-0.4 2,-0.4 -0.963 19.6-165.6-155.5 140.9 18.2 30.1 59.0 64 64 A V E -DE 224 165A 37 160,-1.8 160,-1.7 -2,-0.3 2,-0.3 -0.947 5.5-175.3-127.4 146.3 18.5 28.9 62.5 65 65 A T E -DE 223 164A 0 99,-1.6 99,-2.9 -2,-0.4 2,-0.4 -0.998 0.9-174.6-141.7 137.7 16.9 30.1 65.7 66 66 A S E +DE 222 163A 44 156,-0.8 156,-1.6 -2,-0.3 2,-0.3 -1.000 13.9 156.7-135.2 133.7 17.5 28.9 69.3 67 67 A F E - E 0 162A 1 95,-2.8 95,-3.2 -2,-0.4 2,-0.7 -0.970 35.6-141.7-160.1 144.1 15.6 30.1 72.4 68 68 A T E + E 0 161A 34 -2,-0.3 151,-2.0 93,-0.3 152,-0.3 -0.887 36.2 170.3-105.5 96.9 14.6 29.0 76.0 69 69 A F E -FE 218 160A 0 91,-1.3 91,-1.4 -2,-0.7 2,-0.3 -0.536 17.3-149.2-101.1 174.8 11.1 30.1 76.6 70 70 A V E -F 217 0A 1 147,-3.0 147,-2.7 89,-0.2 2,-0.5 -0.995 13.7-167.3-150.1 136.8 8.7 29.3 79.6 71 71 A I E +F 216 0A 4 87,-0.4 86,-1.7 -2,-0.3 2,-0.6 -0.920 18.2 175.1-122.5 97.0 5.0 29.0 80.0 72 72 A D E -F 215 0A 61 143,-0.6 143,-2.6 -2,-0.5 -36,-0.2 -0.942 9.4-168.8-109.1 119.2 4.2 28.9 83.8 73 73 A A - 0 0 10 -2,-0.6 3,-0.1 141,-0.3 141,-0.1 -0.840 29.6-128.7-107.0 149.2 0.5 28.8 84.5 74 74 A P S S+ 0 0 74 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.881 100.5 35.9 -60.6 -38.8 -1.1 29.3 87.9 75 75 A N > - 0 0 11 138,-0.2 3,-1.9 3,-0.2 138,-0.1 -0.961 68.4-149.9-124.4 123.5 -3.1 26.1 87.4 76 76 A S T 3 S+ 0 0 74 -2,-0.5 80,-0.1 1,-0.3 78,-0.1 0.207 98.9 51.8 -72.7 19.3 -1.8 23.0 85.7 77 77 A Y T 3 S+ 0 0 147 199,-0.1 -1,-0.3 -2,-0.0 200,-0.0 0.251 108.4 46.7-135.5 6.9 -5.4 22.1 84.6 78 78 A N S < S+ 0 0 41 -3,-1.9 135,-1.0 135,-0.1 -3,-0.2 -0.218 70.8 156.2-150.1 52.7 -6.4 25.4 82.9 79 79 A V - 0 0 13 133,-0.1 135,-0.2 43,-0.1 2,-0.2 -0.253 24.3-138.1 -76.5 165.4 -3.7 26.7 80.6 80 80 A A - 0 0 1 133,-0.1 2,-0.2 132,-0.1 43,-0.1 -0.745 31.4 -32.0 168.5 147.1 -4.2 29.0 77.7 81 81 A D - 0 0 5 -2,-0.2 41,-2.0 132,-0.2 2,-0.3 -0.750 67.6 -83.5-113.4 -45.8 -3.7 29.9 75.0 82 82 A G E -LM 121 208B 0 126,-0.9 126,-1.7 39,-0.2 2,-0.4 -0.970 9.0-132.3-177.8 164.6 -0.5 29.5 73.1 83 83 A F E +LM 120 207B 0 37,-2.4 37,-3.0 -2,-0.3 2,-0.3 -0.993 30.8 178.3-128.1 133.0 3.1 30.6 72.2 84 84 A T E -LM 119 206B 0 122,-2.4 122,-1.6 -2,-0.4 2,-0.7 -0.998 28.6-143.3-145.6 142.6 4.2 30.8 68.6 85 85 A F E -LM 118 205B 1 33,-2.9 33,-2.7 -2,-0.3 2,-0.3 -0.915 36.0-175.9-101.4 116.2 7.3 31.8 66.5 86 86 A F E -LM 117 204B 0 118,-2.1 118,-2.6 -2,-0.7 2,-0.4 -0.837 25.9-156.6-119.6 157.7 6.0 33.5 63.3 87 87 A I E +LM 116 203B 5 29,-1.5 29,-0.9 -2,-0.3 116,-0.2 -0.990 35.6 149.4-127.4 125.9 7.6 34.9 60.1 88 88 A A E - 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0 0 12 -3,-1.3 -3,-0.1 -17,-0.9 -16,-0.0 -0.116 55.2-148.1 -44.2 116.7 -11.6 39.9 106.4 313 174 C A + 0 0 35 1,-0.1 2,-1.9 6,-0.1 -1,-0.2 0.456 57.7 128.3 -67.7 1.5 -13.0 42.8 108.5 314 175 C G - 0 0 3 4,-0.2 2,-0.3 12,-0.1 4,-0.2 -0.365 46.2-161.3 -67.4 80.6 -9.9 42.6 110.6 315 176 C T + 0 0 139 -2,-1.9 2,-0.2 3,-0.1 3,-0.2 -0.449 63.2 8.1 -64.6 114.6 -8.6 46.2 110.7 316 177 C G S > S- 0 0 52 -2,-0.3 3,-1.5 1,-0.2 -2,-0.0 -0.683 125.9 -27.6 115.4-162.2 -5.0 45.8 111.7 317 178 C E T 3 S+ 0 0 189 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.1 0.413 125.4 74.8 -70.3 1.2 -2.6 42.9 112.3 318 179 C N T > + 0 0 49 7,-0.2 3,-2.0 -4,-0.2 2,-0.3 0.185 64.6 133.1 -96.6 10.2 -5.7 40.9 113.0 319 180 C K T < S- 0 0 65 -3,-1.5 -17,-0.2 1,-0.3 3,-0.1 -0.531 88.0 -3.9 -66.2 124.3 -6.6 40.8 109.3 320 181 C c T 3 S+ 0 0 6 -2,-0.3 -21,-2.9 -11,-0.2 -20,-0.7 0.614 103.7 161.1 66.0 14.6 -7.5 37.2 108.5 321 182 C A < - 0 0 17 -3,-2.0 -1,-0.2 -23,-0.2 -3,-0.1 -0.112 45.2-145.8 -65.9 160.6 -6.5 36.4 112.1 322 183 C F S S+ 0 0 96 -24,-0.2 -1,-0.1 -3,-0.1 8,-0.1 0.564 77.9 86.7 -98.6 -20.5 -7.7 33.2 113.9 323 184 C S S > S- 0 0 57 1,-0.1 3,-0.6 6,-0.0 6,-0.1 0.054 101.7 -96.5 -65.2-171.2 -7.9 35.0 117.2 324 185 C S T 3 S+ 0 0 101 1,-0.2 5,-0.1 4,-0.1 -1,-0.1 0.339 108.2 90.5 -93.9 9.1 -11.2 36.9 118.2 325 186 C Q T 3 + 0 0 113 1,-0.1 -1,-0.2 2,-0.1 -7,-0.2 0.480 70.0 80.8 -81.4 -2.5 -9.7 40.1 116.9 326 187 C E S X S- 0 0 2 -3,-0.6 3,-3.7 1,-0.1 -1,-0.1 -0.867 75.5-152.6-106.9 95.3 -11.2 39.3 113.5 327 188 C P T 3 S+ 0 0 66 0, 0.0 9,-0.2 0, 0.0 -1,-0.1 0.556 96.7 50.0 -44.3 -15.1 -14.9 40.4 113.8 328 189 C Y T 3 S+ 0 0 18 8,-0.1 2,-0.1 6,-0.1 9,-0.1 0.152 83.6 120.2-112.4 15.3 -15.7 37.8 111.2 329 190 C F S <> S- 0 0 41 -3,-3.7 4,-0.7 4,-0.2 5,-0.3 -0.474 70.1 -0.7 -76.9 150.3 -13.8 35.0 112.9 330 191 C S H > S- 0 0 30 -74,-1.4 4,-4.1 3,-0.2 5,-0.4 0.386 110.1 -40.9 53.5 174.5 -15.9 31.9 113.9 331 192 C Y H > S+ 0 0 50 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.859 134.6 34.2 -28.0 -86.4 -19.7 31.3 113.4 332 193 C S H > S+ 0 0 62 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.932 121.4 49.4 -46.6 -51.5 -21.3 34.6 114.2 333 194 C G H X S+ 0 0 10 -4,-0.7 4,-1.1 1,-0.2 -3,-0.2 0.945 111.8 47.7 -53.6 -53.2 -18.5 36.7 112.8 334 195 C A H X S+ 0 0 0 -4,-4.1 4,-0.8 -5,-0.3 -1,-0.2 0.863 114.8 47.2 -55.7 -39.5 -18.5 34.6 109.6 335 196 C F H >X S+ 0 0 1 -4,-2.8 4,-1.7 -5,-0.4 3,-0.9 0.892 106.8 55.9 -70.1 -37.3 -22.2 35.1 109.4 336 197 C K H 3X S+ 0 0 91 -4,-3.4 4,-1.4 -5,-0.3 -1,-0.2 0.685 97.3 65.5 -67.7 -15.8 -21.8 38.8 110.2 337 198 C a H 3<>S+ 0 0 0 -4,-1.1 6,-1.3 -5,-0.3 5,-1.3 0.886 102.6 46.8 -70.8 -34.5 -19.6 38.8 107.1 338 199 C L H X<5S+ 0 0 0 -3,-0.9 3,-1.0 -4,-0.8 -2,-0.2 0.872 106.7 60.0 -71.4 -38.2 -22.8 37.9 105.2 339 200 C K H 3<5S+ 0 0 87 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.837 101.7 50.4 -59.5 -39.5 -24.7 40.7 107.0 340 201 C D T 3<5S- 0 0 88 -4,-1.4 -1,-0.3 -3,-0.1 -2,-0.1 -0.168 114.2-112.5 -96.3 37.6 -22.4 43.5 105.8 341 202 C G T < 5S+ 0 0 40 -3,-1.0 -3,-0.1 1,-0.2 -2,-0.1 0.592 87.8 113.4 46.3 24.9 -22.7 42.4 102.1 342 203 C A S - 0 0 74 -2,-0.3 2,-3.4 1,-0.2 3,-1.2 0.002 43.5-106.6 -44.8 138.2 -23.9 26.3 111.4 350 211 C E T 3 S+ 0 0 15 -118,-0.6 -1,-0.2 1,-0.3 -118,-0.2 -0.311 117.6 49.6 -66.0 63.7 -27.7 26.0 111.0 351 212 C S T 3> S+ 0 0 31 -2,-3.4 4,-2.6 -120,-0.1 3,-0.3 0.118 92.7 72.2-164.3 -49.7 -28.2 27.6 114.3 352 213 C T H <> S+ 0 0 3 -3,-1.2 4,-3.5 1,-0.2 -2,-0.1 0.899 92.8 52.5 -42.7 -78.6 -26.0 30.7 114.2 353 214 C V H > S+ 0 0 6 -4,-0.5 4,-2.9 1,-0.2 -1,-0.2 0.728 115.7 42.1 -27.5 -52.9 -28.0 32.9 111.8 354 215 C F H 4 S+ 0 0 78 -3,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.984 115.9 46.6 -64.6 -57.9 -31.2 32.5 113.8 355 216 C E H < S+ 0 0 138 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.914 118.8 47.1 -49.0 -45.5 -29.4 32.9 117.2 356 217 C D H < S+ 0 0 38 -4,-3.5 2,-1.7 -5,-0.3 -2,-0.2 0.992 115.2 39.3 -58.7 -81.0 -27.7 35.9 115.6 357 218 C L < + 0 0 9 -4,-2.9 -1,-0.3 1,-0.2 -2,-0.0 -0.607 67.6 169.0 -79.2 89.1 -30.6 37.6 113.9 358 219 C S + 0 0 88 -2,-1.7 2,-0.5 -3,-0.3 -1,-0.2 0.029 44.8 104.7 -88.4 22.8 -33.2 37.1 116.6 359 220 C D S > S- 0 0 76 1,-0.1 4,-2.0 -5,-0.1 5,-0.2 -0.947 73.5-130.7-113.8 123.5 -35.5 39.6 114.9 360 221 C E H > S+ 0 0 116 -2,-0.5 4,-0.8 1,-0.2 5,-0.1 0.741 99.3 43.7 -33.5 -61.0 -38.5 38.4 112.9 361 222 C A H >> S+ 0 0 49 1,-0.2 3,-1.5 2,-0.2 4,-0.9 0.947 114.8 46.4 -58.8 -56.0 -38.2 40.3 109.6 362 223 C E H 34 S+ 0 0 48 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.829 105.5 62.1 -57.7 -33.3 -34.4 39.8 109.1 363 224 C R H 3< S+ 0 0 64 -4,-2.0 3,-0.4 1,-0.3 -1,-0.3 0.791 107.1 45.2 -61.5 -28.6 -34.9 36.1 110.0 364 225 C D H << S+ 0 0 101 -3,-1.5 -1,-0.3 -4,-0.8 -2,-0.2 0.632 98.9 75.7 -88.4 -14.8 -37.1 36.0 106.9 365 226 C E S < S+ 0 0 106 -4,-0.9 2,-0.3 -3,-0.5 -1,-0.2 0.086 84.9 74.2 -87.9 25.0 -34.5 38.0 104.9 366 227 C Y - 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0 0 53 -2,-1.2 -8,-0.5 -8,-0.4 -2,-0.0 -0.426 33.0 -99.6 -71.7 142.6 -34.8 26.2 101.0 377 238 C P > - 0 0 59 0, 0.0 3,-2.4 0, 0.0 7,-0.2 -0.118 30.7-104.4 -61.9 156.3 -35.3 28.6 104.1 378 239 C V G > S+ 0 0 10 -12,-0.5 3,-2.6 1,-0.3 4,-0.2 0.869 120.8 60.4 -48.0 -44.8 -33.4 28.5 107.3 379 240 C D G 3 S+ 0 0 88 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.787 101.2 56.0 -57.5 -25.5 -36.3 26.9 109.1 380 241 C K G X> + 0 0 99 -3,-2.4 3,-2.8 1,-0.2 4,-2.3 0.282 68.6 120.4 -91.6 13.8 -36.0 24.0 106.6 381 242 C F T <4 + 0 0 67 -3,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.778 60.4 73.6 -48.4 -31.7 -32.3 23.3 107.5 382 243 C K T 34 S+ 0 0 111 -3,-0.5 -1,-0.3 1,-0.2 3,-0.2 0.851 116.1 22.4 -53.1 -32.4 -33.2 19.8 108.5 383 244 C D T <4 S+ 0 0 100 -3,-2.8 2,-1.4 1,-0.1 -2,-0.2 0.851 118.1 63.3 -97.3 -48.7 -33.5 19.2 104.8 384 245 C d S < S+ 0 0 0 -4,-2.3 2,-0.4 -7,-0.2 -149,-0.4 0.020 78.5 124.5 -69.6 31.0 -31.4 22.0 103.5 385 246 C H - 0 0 44 -2,-1.4 -151,-0.3 -3,-0.2 -15,-0.1 -0.840 51.1-153.7-103.0 136.0 -28.2 20.5 105.1 386 247 C L S S- 0 0 26 -153,-2.2 2,-0.2 -2,-0.4 -1,-0.2 0.998 73.1 -8.3 -62.4 -80.7 -25.0 19.7 103.3 387 248 C A 0 0 42 -16,-0.0 -154,-2.1 -117,-0.0 -1,-0.1 -0.630 360.0 360.0-114.6 172.0 -23.4 16.9 105.3 388 249 C R 0 0 215 -2,-0.2 -156,-0.2 -156,-0.2 -3,-0.0 -0.918 360.0 360.0-104.7 360.0 -24.2 15.5 108.8