! NOTE ON THE FORMAT OF THIS DICTIONARY: ! Entries are entirely free format; each text or numeric item is separated by at ! least one blank character, and extra blanks and tabs are treated as cosmetic. ! Each record is identified by a keyword: ! REMARK, RESIDUE, DISTANCE, DIHEDRAL, RING, CHIRAL, PLANE, ATOM or END; ! only the first 4 characters are used and it is not case-sensitive. ! Other text items are significant in their entirety, they are treated as ! case-sensitive, and they are assumed to be left-justified unless enclosed in ! apostrophes. So for example, the symbol for a calcium atom is CA (or 'CA', ! 'CA ' or 'CA '), but that for an alpha-carbon is ' CA' (or ' CA '). ! If a text item contains one or more significant apostrophes (e.g. atom names ! in carbohydrates), each apostrophe must be doubled, and the whole item ! enclosed in a further pair of apostrophes, unless already enclosed. ! A record may be continued onto succeeding lines, with up to 24 continuation ! lines, by terminating each continued line with a blank-separated hyphen (-). RESI ADE DIST ' P ' 1 1.470 0.000 2 1.470 0.000 3 1.590 0.000 4 2.620 0.000 DIST ' O1P' 1 2.520 0.000 2 2.490 0.000 DIST ' O2P' 1 2.490 0.000 DIST ' O5''' 1 1.430 0.000 2 2.060 0.000 3 2.060 0.000 4 2.360 0.000 DIST ' C5''' 1 1.080 0.000 2 1.080 0.000 3 1.500 0.000 4 2.080 0.000 - 5 2.400 0.000 6 2.560 0.000 DIST ' H5''' 1 1.760 0.000 2 2.140 0.000 DIST ' H5"' 1 2.140 0.000 DIST ' C4''' 1 1.080 0.000 2 1.420 0.000 3 1.510 0.000 4 2.190 0.000 - 5 2.430 0.000 6 2.330 0.000 10 2.310 0.000 DIST ' H4''' 1 2.080 0.000 2 2.140 0.000 DIST ' O4''' 4 2.330 0.000 8 1.420 0.000 7 2.130 0.000 9 2.350 0.000 DIST ' C3''' 1 1.080 0.000 2 1.430 0.000 3 1.520 0.000 4 2.140 0.000 - 5 2.140 0.000 7 2.280 0.000 22 2.610 0.000 DIST ' H3''' 1 2.060 0.000 2 2.140 0.000 DIST ' O3''' 1 2.410 0.000 20 1.590 0.000 21 2.490 0.000 22 2.490 0.000 - 23 2.480 0.000 DIST ' C2''' 1 1.080 0.000 2 1.080 0.000 4 1.520 0.000 3 2.120 0.000 - 5 2.490 0.000 DIST ' H2''' 1 1.760 0.000 3 2.210 0.000 DIST ' H2"' 2 2.210 0.000 DIST ' H1''' 1 1.080 0.000 2 2.100 0.000 DIST ' C1''' 1 1.470 0.000 2 2.580 0.000 14 2.520 0.000 DIST ' N9 ' 1 1.370 0.000 2 2.190 0.000 3 2.260 0.000 4 2.190 0.000 - 12 2.430 0.000 13 1.370 0.000 DIST ' C8 ' 1 1.130 0.000 2 1.340 0.000 3 2.120 0.000 12 2.180 0.000 DIST ' H8 ' 1 2.190 0.000 DIST ' N7 ' 1 1.350 0.000 2 2.530 0.000 10 2.250 0.000 DIST ' C5 ' 1 1.430 0.000 2 2.450 0.000 5 2.360 0.000 8 2.440 0.000 - 9 1.370 0.000 DIST ' C6 ' 1 1.360 0.000 2 2.170 0.000 3 2.170 0.000 4 1.330 0.000 - 5 2.300 0.000 DIST ' N6 ' 1 1.080 0.000 2 1.080 0.000 3 2.330 0.000 DIST ' HN''' 1 1.760 0.000 DIST ' HN"' DIST ' N1 ' 1 1.330 0.000 2 2.060 0.000 3 2.400 0.000 DIST ' C2 ' 1 1.080 0.000 2 1.330 0.000 3 2.200 0.000 DIST ' H2 ' 1 2.020 0.000 DIST ' N3 ' 1 1.350 0.000 DIST ' C4 ' DIHE BETA 1 4 5 8 DIHE GAMM 4 5 8 11 DIHE DELT 5 8 11 13 DIHE EPSI 8 11 13 33 DIHE ZETA 11 13 33 36 DIHE ALPH 13 33 36 37 DIHE CHI 10 18 19 32 CHIR PLANE 18 0 15 RESI CYT DIST ' P ' 1 1.470 0.000 2 1.470 0.000 3 1.590 0.000 4 2.620 0.000 DIST ' O1P' 1 2.520 0.000 2 2.490 0.000 DIST ' O2P' 1 2.490 0.000 DIST ' O5''' 1 1.430 0.000 2 2.060 0.000 3 2.060 0.000 4 2.360 0.000 DIST ' C5''' 1 1.080 0.000 2 1.080 0.000 3 1.500 0.000 4 2.080 0.000 - 5 2.400 0.000 6 2.560 0.000 DIST ' H5''' 1 1.760 0.000 2 2.140 0.000 DIST ' H5"' 1 2.140 0.000 DIST ' C4''' 1 1.080 0.000 2 1.420 0.000 3 1.510 0.000 4 2.190 0.000 - 5 2.430 0.000 6 2.330 0.000 10 2.310 0.000 DIST ' H4''' 1 2.080 0.000 2 2.140 0.000 DIST ' O4''' 4 2.330 0.000 8 1.420 0.000 7 2.130 0.000 9 2.350 0.000 DIST ' C3''' 1 1.080 0.000 2 1.430 0.000 3 1.520 0.000 4 2.140 0.000 - 5 2.140 0.000 7 2.280 0.000 20 2.610 0.000 DIST ' H3''' 1 2.060 0.000 2 2.140 0.000 DIST ' O3''' 1 2.410 0.000 18 1.590 0.000 19 2.490 0.000 20 2.490 0.000 - 21 2.480 0.000 DIST ' C2''' 1 1.080 0.000 2 1.080 0.000 4 1.520 0.000 3 2.120 0.000 - 5 2.490 0.000 DIST ' H2''' 1 1.760 0.000 3 2.210 0.000 DIST ' H2"' 2 2.210 0.000 DIST ' H1''' 1 1.080 0.000 2 2.100 0.000 DIST ' C1''' 1 1.470 0.000 2 2.580 0.000 11 2.520 0.000 DIST ' N1 ' 1 1.360 0.000 2 2.220 0.000 3 2.330 0.000 8 2.360 0.000 - 10 1.360 0.000 11 2.130 0.000 DIST ' C2 ' 1 1.230 0.000 2 1.340 0.000 3 2.320 0.000 9 2.370 0.000 DIST ' O2 ' 1 2.250 0.000 DIST ' N3 ' 1 1.330 0.000 2 2.340 0.000 5 2.380 0.000 DIST ' C4 ' 1 1.370 0.000 2 2.180 0.000 3 2.180 0.000 4 1.390 0.000 - 5 2.170 0.000 DIST ' N4 ' 1 1.080 0.000 2 1.080 0.000 3 2.370 0.000 DIST ' HN''' 1 1.760 0.000 DIST ' HN"' DIST ' C5 ' 1 1.080 0.000 2 1.390 0.000 3 2.140 0.000 DIST ' H5 ' 1 2.140 0.000 DIST ' C6 ' 1 1.080 0.000 DIST ' H6 ' DIHE BETA 1 4 5 8 DIHE GAMM 4 5 8 11 DIHE DELT 5 8 11 13 DIHE EPSI 8 11 13 31 DIHE ZETA 11 13 31 34 DIHE ALPH 13 31 34 35 DIHE CHI 10 18 19 20 CHIR PLANE 18 0 13 RESI GUA DIST ' P ' 1 1.470 0.000 2 1.470 0.000 3 1.590 0.000 4 2.620 0.000 DIST ' O1P' 1 2.520 0.000 2 2.490 0.000 DIST ' O2P' 1 2.490 0.000 DIST ' O5''' 1 1.430 0.000 2 2.060 0.000 3 2.060 0.000 4 2.360 0.000 DIST ' C5''' 1 1.080 0.000 2 1.080 0.000 3 1.500 0.000 4 2.080 0.000 - 5 2.400 0.000 6 2.560 0.000 DIST ' H5''' 1 1.760 0.000 2 2.140 0.000 DIST ' H5"' 1 2.140 0.000 DIST ' C4''' 1 1.080 0.000 2 1.420 0.000 3 1.510 0.000 4 2.190 0.000 - 5 2.430 0.000 6 2.330 0.000 10 2.310 0.000 DIST ' H4''' 1 2.080 0.000 2 2.140 0.000 DIST ' O4''' 4 2.330 0.000 8 1.420 0.000 7 2.130 0.000 9 2.350 0.000 DIST ' C3''' 1 1.080 0.000 2 1.430 0.000 3 1.520 0.000 4 2.140 0.000 - 5 2.140 0.000 7 2.280 0.000 23 2.610 0.000 DIST ' H3''' 1 2.060 0.000 2 2.140 0.000 DIST ' O3''' 1 2.410 0.000 21 1.590 0.000 22 2.490 0.000 23 2.490 0.000 - 24 2.480 0.000 DIST ' C2''' 1 1.080 0.000 2 1.080 0.000 4 1.520 0.000 3 2.120 0.000 - 5 2.490 0.000 DIST ' H2''' 1 1.760 0.000 3 2.210 0.000 DIST ' H2"' 2 2.210 0.000 DIST ' H1''' 1 1.080 0.000 2 2.100 0.000 DIST ' C1''' 1 1.470 0.000 2 2.580 0.000 15 2.520 0.000 DIST ' N9 ' 1 1.370 0.000 2 2.190 0.000 3 2.260 0.000 4 2.180 0.000 - 13 2.390 0.000 14 1.360 0.000 DIST ' C8 ' 1 1.130 0.000 2 1.340 0.000 3 2.110 0.000 13 2.170 0.000 DIST ' H8 ' 1 2.190 0.000 DIST ' N7 ' 1 1.350 0.000 2 2.510 0.000 11 2.250 0.000 DIST ' C5 ' 1 1.420 0.000 2 2.390 0.000 3 2.310 0.000 9 2.440 0.000 - 10 1.360 0.000 DIST ' C6 ' 1 1.230 0.000 2 1.370 0.000 3 2.050 0.000 4 2.450 0.000 DIST ' O6 ' 1 2.250 0.000 DIST ' N1 ' 1 1.080 0.000 2 1.370 0.000 3 2.330 0.000 6 2.360 0.000 DIST ' HN1' 1 2.120 0.000 DIST ' C2 ' 1 1.360 0.000 2 2.170 0.000 3 2.170 0.000 4 1.330 0.000 - 5 2.230 0.000 DIST ' N2 ' 1 1.080 0.000 2 1.080 0.000 3 2.340 0.000 DIST ' HN''' 1 1.760 0.000 DIST ' HN"' DIST ' N3 ' 1 1.340 0.000 DIST ' C4 ' DIHE BETA 1 4 5 8 DIHE GAMM 4 5 8 11 DIHE DELT 5 8 11 13 DIHE EPSI 8 11 13 34 DIHE ZETA 11 13 34 37 DIHE ALPH 13 34 37 38 DIHE CHI 10 18 19 33 CHIR PLANE 18 0 16 RESI THY DIST ' P ' 1 1.470 0.000 2 1.470 0.000 3 1.590 0.000 4 2.620 0.000 DIST ' O1P' 1 2.520 0.000 2 2.490 0.000 DIST ' O2P' 1 2.490 0.000 DIST ' O5''' 1 1.430 0.000 2 2.060 0.000 3 2.060 0.000 4 2.360 0.000 DIST ' C5''' 1 1.080 0.000 2 1.080 0.000 3 1.500 0.000 4 2.080 0.000 - 5 2.400 0.000 6 2.560 0.000 DIST ' H5''' 1 1.760 0.000 2 2.140 0.000 DIST ' H5"' 1 2.140 0.000 DIST ' C4''' 1 1.080 0.000 2 1.420 0.000 3 1.510 0.000 4 2.190 0.000 - 5 2.430 0.000 6 2.330 0.000 10 2.310 0.000 DIST ' H4''' 1 2.080 0.000 2 2.140 0.000 DIST ' O4''' 4 2.330 0.000 8 1.420 0.000 7 2.130 0.000 9 2.350 0.000 DIST ' C3''' 1 1.080 0.000 2 1.430 0.000 3 1.520 0.000 4 2.140 0.000 - 5 2.140 0.000 7 2.280 0.000 19 2.610 0.000 DIST ' H3''' 1 2.060 0.000 2 2.140 0.000 DIST ' O3''' 1 2.410 0.000 17 1.590 0.000 18 2.490 0.000 19 2.490 0.000 - 20 2.480 0.000 DIST ' C2''' 1 1.080 0.000 2 1.080 0.000 4 1.520 0.000 3 2.120 0.000 - 5 2.490 0.000 DIST ' H2''' 1 1.760 0.000 3 2.210 0.000 DIST ' H2"' 2 2.210 0.000 DIST ' H1''' 1 1.080 0.000 2 2.100 0.000 DIST ' C1''' 1 1.470 0.000 2 2.580 0.000 10 2.520 0.000 DIST ' N1 ' 1 1.350 0.000 2 2.240 0.000 3 2.340 0.000 7 2.390 0.000 - 9 1.360 0.000 10 2.130 0.000 DIST ' C2 ' 1 1.240 0.000 2 1.370 0.000 3 2.120 0.000 4 2.400 0.000 - 8 2.370 0.000 DIST ' O2 ' 1 2.270 0.000 DIST ' N3 ' 1 1.080 0.000 2 1.370 0.000 3 2.240 0.000 4 2.370 0.000 DIST ' H3 ' 1 2.100 0.000 DIST ' C4 ' 1 1.230 0.000 2 1.400 0.000 3 2.520 0.000 4 2.400 0.000 DIST ' O4 ' 1 2.320 0.000 DIST ' C5 ' 1 1.500 0.000 2 1.390 0.000 3 2.140 0.000 DIST ' CM ' 1 2.510 0.000 DIST ' C6 ' 1 1.080 0.000 DIST ' H6 ' DIHE BETA 1 4 5 8 DIHE GAMM 4 5 8 11 DIHE DELT 5 8 11 13 DIHE EPSI 8 11 13 30 DIHE ZETA 11 13 30 33 DIHE ALPH 13 30 33 34 DIHE CHI 10 18 19 20 CHIR PLANE 18 0 12 END ATOM ' C' - 2.31 1.02 1.5886 0.865 - 20.8439 10.2075 0.5687 51.6512 - 0.2156 1.6 ATOM ' H' - 0.489918 0.262003 0.196767 0.049879 - 20.6593 7.74039 49.5519 2.20159 - 0.001305 1.0 ATOM ' N' - 12.2126 3.1322 2.0125 1.1663 - 0.0057 9.8933 28.9975 0.5826 - -11.529 1.45 ATOM ' O' - 3.0485 2.2868 1.5463 0.867 - 13.2771 5.7011 0.3239 32.9089 - 0.2508 1.35 ATOM ' P' - 6.4345 4.1791 1.78 1.4908 - 1.9067 27.157 0.526 68.1645 - 1.1149 1.8 END