==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN 28-SEP-99 1QME . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 2X; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR E.J.GORDON,N.MOUZ,E.DUEE,O.DIDEBERG . 558 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 18.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 36 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 2 0 0 1 2 2 1 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 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 . 8 3 4 3 1 1 0 3 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 . 6 1 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 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 71 A T 0 0 115 0, 0.0 71,-0.0 0, 0.0 50,-0.0 0.000 360.0 360.0 360.0 122.0 91.9 99.5 36.7 2 72 A V - 0 0 87 71,-1.5 71,-2.7 49,-0.0 2,-0.2 -0.780 360.0-131.6 -88.7 109.4 90.0 99.8 40.1 3 73 A P - 0 0 65 0, 0.0 2,-0.2 0, 0.0 69,-0.1 -0.404 16.8-128.0 -65.6 129.9 92.2 98.1 42.7 4 74 A A - 0 0 19 -2,-0.2 2,-0.2 65,-0.1 68,-0.1 -0.514 26.0-109.9 -76.4 143.1 90.3 95.6 44.9 5 75 A K - 0 0 63 -2,-0.2 74,-3.3 66,-0.1 2,-0.2 -0.550 34.6-116.3 -74.4 137.6 90.8 96.1 48.7 6 76 A R - 0 0 10 -2,-0.2 14,-0.3 72,-0.2 63,-0.2 -0.539 33.7-109.9 -74.6 138.6 92.8 93.3 50.2 7 77 A G - 0 0 0 61,-3.0 2,-0.3 -2,-0.2 74,-0.2 -0.182 32.3-110.0 -64.3 161.4 90.9 91.2 52.7 8 78 A T - 0 0 14 71,-0.2 74,-3.0 11,-0.1 2,-0.7 -0.678 14.7-138.4 -93.2 147.7 91.7 91.4 56.4 9 79 A I E -Ab 18 82A 0 9,-2.8 8,-3.0 -2,-0.3 9,-2.1 -0.952 33.2-175.8-104.8 114.2 93.3 88.6 58.3 10 80 A Y E -Ab 16 83A 46 72,-2.8 74,-3.0 -2,-0.7 76,-0.2 -0.651 26.6-113.6-106.1 165.6 91.5 88.5 61.7 11 81 A D > - 0 0 0 4,-2.1 3,-1.9 -2,-0.2 76,-0.2 -0.289 56.6 -79.1 -85.1-179.7 92.0 86.4 64.8 12 82 A R T 3 S+ 0 0 75 74,-3.9 75,-0.1 1,-0.3 71,-0.1 0.674 132.6 42.4 -59.0 -15.8 89.2 83.9 65.7 13 83 A N T 3 S- 0 0 107 73,-0.3 -1,-0.3 2,-0.1 74,-0.1 0.249 125.5 -90.1-115.5 12.3 87.0 86.6 67.1 14 84 A G S < S+ 0 0 23 -3,-1.9 -2,-0.1 1,-0.3 69,-0.0 0.587 72.9 148.6 92.7 9.1 87.5 89.4 64.6 15 85 A V - 0 0 54 1,-0.1 -4,-2.1 2,-0.0 -1,-0.3 -0.706 54.9-113.7 -78.2 121.0 90.5 91.1 66.1 16 86 A P E +A 10 0A 37 0, 0.0 -6,-0.2 0, 0.0 3,-0.1 -0.294 44.1 165.5 -58.3 131.9 92.4 92.5 63.1 17 87 A I E S+ 0 0 4 -8,-3.0 2,-0.4 1,-0.3 14,-0.4 0.735 76.3 13.2-110.1 -51.7 95.8 91.0 62.5 18 88 A A E S+A 9 0A 0 -9,-2.1 -9,-2.8 11,-0.1 -1,-0.3 -0.973 82.0 153.1-130.7 114.8 96.6 92.2 59.0 19 89 A E E -F 28 0B 59 9,-2.5 9,-4.0 -2,-0.4 2,-0.1 -0.943 42.7 -91.4-141.5 162.2 94.4 95.0 57.5 20 90 A D E -F 27 0B 59 -14,-0.3 2,-0.3 -2,-0.3 7,-0.2 -0.423 37.1-171.8 -76.7 147.1 94.6 97.8 55.0 21 91 A A E F 26 0B 30 5,-2.6 5,-1.2 -2,-0.1 -1,-0.0 -0.903 360.0 360.0-134.6 162.3 95.6 101.4 55.9 22 92 A T 0 0 151 -2,-0.3 -2,-0.0 3,-0.2 4,-0.0 -0.129 360.0 360.0 41.0 360.0 95.6 104.8 54.1 23 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 24 183 A S 0 0 94 0, 0.0 29,-0.0 0, 0.0 27,-0.0 0.000 360.0 360.0 360.0 134.0 99.3 104.3 48.3 25 184 A P - 0 0 50 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.231 360.0-165.1 -63.2 155.2 97.8 101.2 50.1 26 185 A N E -F 21 0B 78 -5,-1.2 -5,-2.6 17,-0.1 2,-0.7 -0.998 18.2-133.2-145.2 141.8 99.5 100.0 53.3 27 186 A R E -F 20 0B 7 -2,-0.3 2,-0.4 15,-0.2 -7,-0.2 -0.870 25.7-157.2 -99.1 118.0 99.3 96.8 55.2 28 187 A S E -F 19 0B 27 -9,-4.0 -9,-2.5 -2,-0.7 106,-0.1 -0.793 16.1-172.4 -99.4 136.7 98.8 97.5 58.9 29 188 A Y > - 0 0 8 -2,-0.4 3,-2.5 -11,-0.2 105,-0.3 -0.714 5.6-177.7-125.7 77.3 99.7 95.0 61.7 30 189 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.614 78.4 59.6 -51.9 -19.0 98.3 96.6 64.9 31 190 A N T 3 S- 0 0 52 -14,-0.4 2,-0.4 1,-0.3 -14,-0.1 0.483 86.8-162.1 -91.6 -2.5 99.6 93.8 67.1 32 191 A G S < S+ 0 0 9 -3,-2.5 101,-1.6 -15,-0.2 2,-1.1 -0.426 72.7 28.7 63.4-115.8 103.3 94.4 66.1 33 192 A Q S S+ 0 0 55 -2,-0.4 2,-0.3 99,-0.3 99,-0.2 -0.702 86.9 138.6 -79.8 102.5 105.3 91.3 67.0 34 193 A F S S- 0 0 7 -2,-1.1 5,-0.2 97,-0.3 -3,-0.1 -0.814 83.0 -40.8-154.7 102.2 102.5 88.7 66.7 35 194 A A S > S+ 0 0 2 -2,-0.3 4,-3.0 56,-0.2 5,-0.4 0.869 82.1 173.9 41.3 41.3 103.0 85.3 65.1 36 195 A S H > + 0 0 0 95,-0.2 4,-2.7 1,-0.2 -1,-0.1 0.853 67.0 41.7 -45.1 -55.2 105.1 87.3 62.6 37 196 A S H 4 S+ 0 0 9 2,-0.2 -1,-0.2 1,-0.2 23,-0.2 0.932 116.3 50.4 -62.4 -46.0 106.5 84.5 60.5 38 197 A F H 4 S+ 0 0 3 1,-0.2 22,-2.5 21,-0.2 -2,-0.2 0.940 116.0 39.7 -57.4 -53.8 103.2 82.6 60.4 39 198 A I H < S- 0 0 2 -4,-3.0 22,-2.8 20,-0.2 -1,-0.2 0.914 96.4-171.4 -64.8 -43.8 101.1 85.6 59.4 40 199 A G < - 0 0 0 -4,-2.7 2,-0.3 -5,-0.4 19,-0.2 -0.300 21.2 -73.1 80.8-169.0 103.7 86.8 56.9 41 200 A L - 0 0 3 17,-0.2 16,-3.3 -4,-0.1 17,-1.0 -0.945 19.3-152.1-133.3 152.7 103.6 90.1 55.1 42 201 A A E -G 56 0C 7 -2,-0.3 14,-0.3 14,-0.3 2,-0.3 -0.993 31.1-169.0-117.7 122.4 101.8 91.7 52.2 43 202 A Q E -G 55 0C 94 12,-3.1 12,-2.8 -2,-0.5 2,-0.2 -0.771 24.5 -87.9-118.7 164.5 104.0 94.4 50.6 44 203 A L E -G 54 0C 81 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.462 35.0-177.9 -73.9 131.7 103.6 97.1 48.0 45 204 A H E -G 53 0C 97 8,-3.2 8,-2.2 -2,-0.2 2,-0.6 -0.994 19.5-141.6-128.9 124.2 103.9 96.5 44.3 46 205 A E E -G 52 0C 121 -2,-0.4 6,-0.3 6,-0.2 5,-0.1 -0.772 21.0-143.3 -89.6 119.7 103.6 99.4 41.8 47 206 A N > - 0 0 44 4,-3.9 3,-1.4 -2,-0.6 -1,-0.0 -0.212 24.6-104.5 -75.4 168.8 101.8 98.3 38.7 48 207 A E T 3 S+ 0 0 204 1,-0.3 -1,-0.1 2,-0.1 4,-0.0 0.934 119.6 58.9 -58.6 -49.7 102.6 99.5 35.1 49 208 A D T 3 S- 0 0 100 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.266 124.0-104.3 -67.0 15.8 99.6 101.8 35.0 50 209 A G S < S+ 0 0 46 -3,-1.4 2,-0.2 1,-0.3 -1,-0.1 0.311 81.7 130.3 80.0 -10.7 101.1 103.6 38.0 51 210 A S - 0 0 27 -5,-0.1 -4,-3.9 1,-0.0 -1,-0.3 -0.542 50.3-137.3 -79.7 143.4 98.7 102.0 40.5 52 211 A K E +G 46 0C 66 -6,-0.3 2,-0.3 -2,-0.2 -6,-0.2 -0.671 24.4 175.6 -98.2 153.8 100.0 100.4 43.6 53 212 A S E -G 45 0C 24 -8,-2.2 -8,-3.2 -2,-0.3 2,-0.5 -0.939 28.1-110.0-149.3 168.9 98.8 97.1 45.1 54 213 A L E -G 44 0C 20 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.921 27.2-175.5-112.2 130.0 99.6 94.6 47.9 55 214 A L E -G 43 0C 66 -12,-2.8 -12,-3.1 -2,-0.5 2,-0.3 -0.974 29.9-117.9-123.1 135.3 101.1 91.2 47.4 56 215 A G E -G 42 0C 14 -2,-0.4 -14,-0.3 5,-0.4 3,-0.1 -0.540 28.1-177.7 -69.3 133.0 101.7 88.6 50.0 57 216 A T - 0 0 70 -16,-3.3 2,-0.3 1,-0.3 -15,-0.2 0.522 61.3 -4.2-109.6 -10.5 105.4 87.9 50.2 58 217 A S S > S+ 0 0 23 -17,-1.0 4,-1.4 -19,-0.1 3,-0.3 -0.983 102.2 10.2-168.9 170.4 105.5 85.2 52.8 59 218 A G H >> S- 0 0 13 -2,-0.3 4,-2.8 1,-0.2 3,-0.6 -0.037 116.7 -21.2 52.7-149.2 103.5 83.1 55.3 60 219 A M H 3> S+ 0 0 0 -22,-2.5 4,-3.1 1,-0.2 -1,-0.2 0.897 134.9 63.0 -58.3 -43.0 99.7 83.2 55.4 61 220 A E H 34 S+ 0 0 0 -22,-2.8 -5,-0.4 -3,-0.3 -1,-0.2 0.857 113.3 35.3 -52.2 -37.4 99.6 86.5 53.6 62 221 A S H X< S+ 0 0 45 -4,-1.4 3,-1.3 -3,-0.6 4,-0.3 0.907 117.4 49.9 -84.2 -47.0 101.3 84.8 50.6 63 222 A S H 3< S+ 0 0 11 -4,-2.8 3,-0.2 1,-0.3 -2,-0.2 0.833 120.3 37.1 -61.5 -34.1 99.6 81.4 50.8 64 223 A L T 3X S+ 0 0 0 -4,-3.1 4,-2.8 -5,-0.2 -1,-0.3 0.176 84.7 118.1-103.2 15.6 96.1 82.9 51.0 65 224 A N H <> S+ 0 0 35 -3,-1.3 4,-3.8 1,-0.2 5,-0.2 0.898 72.7 47.3 -49.8 -55.3 97.0 85.7 48.6 66 225 A S H > S+ 0 0 95 -4,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.905 114.8 48.7 -57.6 -39.6 94.4 84.9 45.9 67 226 A I H 4 S+ 0 0 12 1,-0.2 13,-2.4 2,-0.2 -1,-0.2 0.927 119.4 38.2 -64.4 -44.5 91.7 84.6 48.5 68 227 A L H < S+ 0 0 0 -4,-2.8 -61,-3.0 11,-0.2 -2,-0.2 0.831 110.4 60.2 -76.1 -34.7 92.7 87.9 50.2 69 228 A A H < S- 0 0 28 -4,-3.8 10,-0.4 -5,-0.3 -1,-0.2 0.832 77.5-172.9 -66.3 -37.2 93.5 89.8 47.0 70 229 A G < - 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0 0 109 -2,-0.5 2,-0.2 -9,-0.2 -9,-0.1 -0.905 26.4-115.3-128.8 157.7 122.1 54.4 76.6 194 373 A D > - 0 0 0 -12,-0.5 4,-2.3 -11,-0.4 3,-0.2 -0.512 28.2-113.5 -89.2 158.9 119.8 56.4 78.9 195 374 A W H > S+ 0 0 86 21,-0.4 4,-1.7 1,-0.2 6,-0.2 0.910 116.0 46.6 -57.1 -47.2 120.3 60.1 79.8 196 375 A D H 4>S+ 0 0 3 1,-0.2 5,-2.6 2,-0.2 6,-0.9 0.778 112.9 49.0 -70.3 -25.9 121.1 59.4 83.4 197 376 A V H >45S+ 0 0 25 -3,-0.2 3,-1.0 3,-0.2 -1,-0.2 0.835 110.8 51.3 -79.2 -32.9 123.5 56.6 82.7 198 377 A N H 3<5S+ 0 0 94 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.813 107.0 53.4 -69.7 -32.3 125.2 58.8 80.1 199 378 A E T 3<5S- 0 0 119 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.384 114.4-123.4 -82.3 3.6 125.5 61.5 82.8 200 379 A G T < 5S+ 0 0 62 -3,-1.0 -3,-0.2 2,-0.2 -2,-0.1 0.776 77.1 126.7 58.9 27.6 127.1 58.8 85.0 201 380 A L S -O 179 0H 29 -2,-0.3 4,-2.3 -29,-0.3 -29,-0.2 -0.461 43.9-106.3 -77.7 161.8 108.8 48.8 85.2 209 388 A F H > S+ 0 0 2 -31,-1.4 4,-1.4 -34,-0.6 -33,-0.2 0.843 122.4 56.4 -61.8 -29.9 108.2 49.8 81.6 210 389 A S H >> S+ 0 0 27 -34,-1.8 4,-1.9 1,-0.2 3,-0.6 0.960 109.2 44.8 -63.4 -50.5 105.7 52.4 82.8 211 390 A Q H 3> S+ 0 0 60 -35,-0.4 4,-2.0 1,-0.3 -2,-0.2 0.850 106.9 60.7 -61.7 -34.2 108.4 54.0 85.0 212 391 A G H 3<>S+ 0 0 0 -4,-2.3 5,-3.4 1,-0.2 -1,-0.3 0.858 105.3 49.0 -61.2 -33.9 110.8 53.7 82.1 213 392 A F H X<5S+ 0 0 0 -4,-1.4 3,-1.4 -3,-0.6 -2,-0.2 0.939 110.6 47.5 -70.3 -48.3 108.5 56.0 80.2 214 393 A A H 3<5S+ 0 0 2 -4,-1.9 133,-2.2 1,-0.3 -2,-0.2 0.796 115.7 47.8 -62.2 -27.0 108.2 58.5 83.0 215 394 A H T 3<5S- 0 0 4 -4,-2.0 -1,-0.3 131,-0.2 -2,-0.2 0.453 110.4-127.1 -91.5 -4.6 112.0 58.4 83.2 216 395 A S T < 5 - 0 0 9 -3,-1.4 2,-0.6 1,-0.2 -21,-0.4 0.936 38.7-176.0 56.9 48.8 112.3 58.7 79.5 217 396 A S >< - 0 0 0 -5,-3.4 4,-2.2 1,-0.2 -1,-0.2 -0.686 22.2-163.0 -80.8 120.0 114.5 55.6 79.3 218 397 A N H > S+ 0 0 26 -2,-0.6 4,-2.4 2,-0.2 5,-0.2 0.855 94.2 54.4 -68.2 -34.4 115.7 55.0 75.7 219 398 A V H > S+ 0 0 0 2,-0.2 4,-2.7 -37,-0.2 -1,-0.2 0.922 108.4 48.4 -64.7 -44.2 116.5 51.4 76.8 220 399 A G H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.966 115.0 42.6 -61.1 -54.4 113.0 50.9 78.0 221 400 A M H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.876 114.7 51.1 -61.6 -38.5 111.3 52.3 74.9 222 401 A T H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.926 108.0 52.1 -65.3 -43.4 113.7 50.5 72.6 223 402 A L H X S+ 0 0 46 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.907 110.7 48.9 -57.3 -41.3 113.1 47.2 74.4 224 403 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.891 108.2 53.3 -63.9 -40.6 109.4 47.9 73.8 225 404 A E H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.881 108.4 51.1 -61.8 -37.4 110.1 48.6 70.1 226 405 A Q H < S+ 0 0 87 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.888 105.5 53.7 -67.5 -40.4 111.9 45.2 70.0 227 406 A K H < S+ 0 0 97 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.860 115.5 42.8 -61.1 -34.0 108.9 43.4 71.5 228 407 A M H < S- 0 0 13 -4,-1.7 4,-0.4 -5,-0.2 -2,-0.2 0.857 111.5-131.1 -78.7 -40.2 106.9 45.0 68.7 229 408 A G X - 0 0 28 -4,-2.6 4,-2.0 -5,-0.2 3,-0.2 0.185 20.9 -90.4 95.5 143.5 109.4 44.4 66.0 230 409 A D H > S+ 0 0 38 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.859 122.1 55.3 -54.5 -42.5 110.7 46.9 63.4 231 410 A A H > S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.917 110.6 43.6 -59.9 -47.0 108.0 46.1 60.8 232 411 A T H > S+ 0 0 48 -4,-0.4 4,-2.1 -3,-0.2 -1,-0.2 0.846 113.3 51.7 -68.9 -34.6 105.1 46.8 63.2 233 412 A W H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.928 110.0 49.6 -67.8 -43.1 106.8 50.0 64.5 234 413 A L H X S+ 0 0 42 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.908 108.5 53.6 -60.0 -42.1 107.3 51.2 61.0 235 414 A D H X S+ 0 0 36 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.923 109.1 48.7 -59.0 -43.9 103.6 50.5 60.3 236 415 A Y H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.900 107.0 54.3 -64.6 -39.5 102.7 52.6 63.3 237 416 A L H <>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 -1,-0.2 0.891 111.9 46.9 -60.7 -35.3 105.0 55.4 62.2 238 417 A N H ><5S+ 0 0 73 -4,-2.1 3,-1.5 3,-0.2 -2,-0.2 0.846 106.5 55.7 -73.6 -34.0 103.0 55.2 58.9 239 418 A R H 3<5S+ 0 0 27 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.811 107.8 50.4 -66.6 -27.8 99.6 55.1 60.7 240 419 A F T 3<5S- 0 0 0 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.352 116.4-125.2 -88.1 3.8 100.8 58.4 62.4 241 420 A K T X 5 + 0 0 75 -3,-1.5 3,-1.4 1,-0.2 -3,-0.2 0.688 47.1 167.3 59.9 26.8 101.6 59.6 58.8 242 421 A F T 3 < + 0 0 0 -5,-2.3 -1,-0.2 1,-0.2 16,-0.1 -0.342 61.4 36.2 -67.8 152.4 105.2 60.5 59.5 243 422 A G T 3 S+ 0 0 20 12,-0.3 -1,-0.2 33,-0.2 13,-0.1 0.294 103.2 91.5 88.3 -11.7 107.3 61.2 56.4 244 423 A V S < S- 0 0 52 -3,-1.4 -1,-0.2 13,-0.1 10,-0.1 -0.961 82.1-116.4-119.1 133.2 104.3 62.8 54.8 245 424 A P - 0 0 26 0, 0.0 10,-0.1 0, 0.0 -95,-0.0 -0.314 18.2-129.7 -63.2 149.8 103.5 66.6 55.0 246 425 A T - 0 0 3 8,-0.3 9,-0.1 -96,-0.1 -96,-0.0 0.813 25.8-149.0 -69.2 -27.1 100.2 67.4 56.8 247 426 A R + 0 0 60 1,-0.1 218,-0.2 3,-0.1 -1,-0.1 0.874 36.1 161.2 60.0 37.0 99.3 69.5 53.8 248 427 A F - 0 0 6 1,-0.1 52,-0.3 2,-0.1 -1,-0.1 0.633 63.4 -82.5 -67.9 -11.6 97.4 71.7 56.3 249 428 A G S S+ 0 0 0 1,-0.5 2,-0.1 50,-0.1 217,-0.1 -0.005 92.9 104.6 144.6 -43.6 97.4 74.7 53.9 250 429 A L S S- 0 0 0 1,-0.1 -1,-0.5 2,-0.0 3,-0.4 -0.474 72.3-106.4 -74.7 145.7 100.5 76.8 53.8 251 430 A T S S+ 0 0 49 -192,-0.2 -1,-0.1 1,-0.2 -192,-0.1 -0.299 93.3 22.7 -70.7 154.6 102.8 76.4 50.8 252 431 A D S S+ 0 0 118 1,-0.2 2,-0.3 -2,-0.0 -1,-0.2 0.911 74.5 172.6 56.8 50.8 106.1 74.6 50.9 253 432 A E - 0 0 16 -3,-0.4 -102,-0.2 1,-0.1 -1,-0.2 -0.689 29.3-122.6 -86.4 140.8 105.5 72.5 54.0 254 433 A Y - 0 0 101 -104,-3.1 -8,-0.3 -2,-0.3 24,-0.1 -0.266 10.2-149.6 -79.5 172.4 108.3 70.0 54.7 255 434 A A - 0 0 29 1,-0.2 -12,-0.3 -10,-0.1 23,-0.1 0.416 20.1-147.8-123.8 -1.1 107.8 66.2 55.0 256 435 A G - 0 0 14 21,-0.2 21,-0.3 1,-0.1 2,-0.3 -0.210 27.2-100.2 61.2-159.1 110.4 64.9 57.5 257 436 A Q B -Q 276 0J 139 19,-2.7 19,-1.9 -13,-0.1 -14,-0.1 -0.834 16.4-120.8-167.9 125.6 111.7 61.4 56.8 258 437 A L - 0 0 48 -2,-0.3 3,-0.1 17,-0.2 8,-0.1 -0.127 54.1 -81.3 -58.3 160.9 111.0 57.9 58.1 259 438 A P - 0 0 11 0, 0.0 16,-0.1 0, 0.0 -1,-0.1 -0.328 52.7 -94.7 -67.1 150.6 114.1 56.2 59.5 260 439 A A - 0 0 54 14,-0.4 2,-2.0 1,-0.1 6,-0.3 -0.248 49.3 -95.0 -58.6 153.5 116.5 54.5 57.1 261 440 A D S S+ 0 0 142 4,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.447 87.5 99.2 -78.2 74.4 115.8 50.8 56.6 262 441 A N S > S- 0 0 62 -2,-2.0 4,-2.1 -32,-0.0 5,-0.3 -0.983 80.6-108.1-152.3 154.0 118.2 49.2 59.1 263 442 A I H > S+ 0 0 87 -2,-0.3 4,-0.6 1,-0.2 5,-0.1 0.656 112.7 51.7 -61.1 -18.4 117.8 47.8 62.7 264 443 A V H > S+ 0 0 18 2,-0.2 4,-2.6 3,-0.1 -1,-0.2 0.908 112.4 41.1 -85.8 -44.9 119.6 50.7 64.4 265 444 A N H > S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.914 114.4 51.3 -69.5 -42.8 117.8 53.6 62.9 266 445 A I H < S+ 0 0 4 -4,-2.1 4,-0.4 -6,-0.3 -1,-0.2 0.876 113.7 47.4 -62.1 -34.6 114.4 52.0 63.2 267 446 A A H >< S+ 0 0 0 -4,-0.6 3,-1.7 -5,-0.3 4,-0.3 0.948 110.1 50.8 -69.4 -49.3 115.2 51.3 66.8 268 447 A Q H ><>S+ 0 0 35 -4,-2.6 3,-2.1 1,-0.3 5,-1.7 0.817 98.1 67.1 -58.0 -34.2 116.5 54.8 67.5 269 448 A S G ><5S+ 0 0 0 -4,-2.2 3,-2.1 1,-0.3 -1,-0.3 0.751 82.7 76.1 -61.0 -21.5 113.3 56.2 66.1 270 449 A S G < 5S+ 0 0 0 -3,-1.7 -106,-0.3 -4,-0.4 -1,-0.3 0.814 106.8 33.5 -59.9 -27.9 111.5 54.7 69.1 271 450 A F G < 5S- 0 0 13 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 -0.034 128.6 -93.1-117.5 31.8 113.0 57.6 71.0 272 451 A G T < 5S+ 0 0 0 -3,-2.1 -115,-2.4 1,-0.2 2,-0.3 0.673 89.4 111.4 72.0 20.3 112.9 60.2 68.3 273 452 A Q < + 0 0 10 -5,-1.7 -2,-0.2 -117,-0.1 -1,-0.2 -0.902 68.7 31.9-120.7 153.1 116.4 59.9 66.8 274 453 A G S S+ 0 0 19 -2,-0.3 -14,-0.4 1,-0.2 2,-0.3 0.624 109.1 82.6 77.8 9.5 117.1 58.5 63.3 275 454 A I - 0 0 3 -3,-0.2 2,-0.4 -16,-0.1 -118,-0.2 -0.989 66.1-152.2-142.8 142.9 113.8 60.0 62.2 276 455 A S B +Q 257 0J 24 -19,-1.9 -19,-2.7 -2,-0.3 2,-0.3 -0.948 18.9 171.7-121.2 145.1 113.1 63.6 61.2 277 456 A V B -N 154 0G 0 -123,-3.3 -123,-2.3 -2,-0.4 2,-0.3 -0.868 28.9-120.6-141.8 173.2 109.8 65.4 61.5 278 457 A T > - 0 0 0 -2,-0.3 4,-1.8 -125,-0.2 -128,-0.1 -0.739 33.1-114.9-110.0 162.6 108.1 68.8 61.1 279 458 A Q H > S+ 0 0 2 -131,-0.6 4,-2.7 -2,-0.3 -129,-0.2 0.848 116.4 56.9 -69.4 -32.1 106.2 70.4 64.0 280 459 A T H > S+ 0 0 0 -131,-1.1 4,-2.6 2,-0.2 -1,-0.2 0.878 105.9 51.6 -66.1 -34.9 102.9 70.1 62.2 281 460 A Q H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.928 111.1 46.6 -66.6 -42.8 103.5 66.3 62.0 282 461 A M H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.912 113.4 49.3 -64.3 -41.0 104.2 66.1 65.7 283 462 A I H X S+ 0 0 1 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.917 110.5 50.4 -63.7 -42.6 101.1 68.2 66.5 284 463 A R H X S+ 0 0 5 -4,-2.6 4,-0.9 1,-0.2 12,-0.6 0.920 112.8 46.3 -60.4 -45.2 99.0 66.0 64.2 285 464 A A H >X S+ 0 0 0 -4,-2.5 4,-1.4 1,-0.2 3,-0.7 0.904 109.3 55.9 -63.7 -42.2 100.3 62.9 66.0 286 465 A F H 3X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.836 96.7 63.6 -60.6 -34.3 99.7 64.6 69.4 287 466 A T H 3X S+ 0 0 0 -4,-1.8 4,-1.0 1,-0.2 7,-0.3 0.878 101.2 51.9 -60.6 -35.6 96.0 65.2 68.6 288 467 A A H X<>S+ 0 0 0 -4,-0.9 5,-2.9 -3,-0.7 3,-0.7 0.954 110.7 46.9 -64.1 -48.9 95.4 61.5 68.4 289 468 A I H 3<5S+ 0 0 0 -4,-1.4 3,-0.4 1,-0.2 44,-0.2 0.902 118.3 42.1 -58.8 -41.6 97.0 60.9 71.8 290 469 A A H 3<5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.555 119.4 45.4 -83.7 -7.7 95.0 63.8 73.3 291 470 A N T X<5S- 0 0 16 -4,-1.0 3,-1.9 -3,-0.7 -1,-0.2 -0.463 123.6 -72.4-141.0 69.7 91.8 62.9 71.5 292 471 A D T 3 5S- 0 0 59 -3,-0.4 -3,-0.2 1,-0.3 34,-0.2 0.743 89.7 -65.0 54.1 31.1 90.8 59.2 71.6 293 472 A G T 3 >> - 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