!CORRESPONDENCE OF PDB TYPES WITH CHARGES & NUMERICAL TYPE INDICATORS ! ! --AMBER united-atom charges, based on Weiner et al., ! JACS 106, 765 (1984) ! --names as per AMBER convention ! ! --termini not from the reference above; 0.416=(0.248 + 1.0)/3 ! --0.248 is the amide H charge in the residues above ! --simplistic way of making the N-terminus have a net charge of +1 ! and the C-terminus have a net charge of -1 ! !aaaxxxrrrnnnncqqqqqqqqxtt format (A4, 3x, A3, A4, A1, F8.3, 1x, I2) ! atom__resnumbc_charge_ N ALA -0.494 H ALA 0.302 CA ALA 0.045 HA ALA 0.023 CB ALA -0.091 1HB ALA 0.043 2HB ALA 0.043 3HB ALA 0.043 C ALA 0.673 O ALA -0.585 N ALB -0.520 CA ALB 0.215 C ALB 0.526 O ALB -0.900 HN ALB 0.648 CB ALB 0.031 N ARG -0.494 H ARG 0.302 CA ARG 0.030 HA ARG 0.048 CB ARG 0.004 2HB ARG 0.026 3HB ARG 0.026 CG ARG -0.003 2HG ARG 0.031 3HG ARG 0.031 CD ARG 0.101 2HD ARG 0.058 3HD ARG 0.058 NE ARG -0.511 HE ARG 0.323 CZ ARG 0.871 NH1 ARG -0.835 1HH1 ARG 0.420 2HH1 ARG 0.420 NH2 ARG -0.835 1HH2 ARG 0.420 2HH2 ARG 0.420 C ARG 0.673 O ARG -0.585 N ARH -0.520 C ARH 0.526 O ARH -0.900 CA ARH 0.237 CB ARH 0.049 CG ARH 0.058 CD ARH 0.111 NE ARH -0.493 CZ ARH 0.813 NH1 ARH -0.635 NH2 ARH -0.634 HN ARH 0.648 HNE ARH 0.294 HN11 ARH 0.361 HN12 ARH 0.362 HN21 ARH 0.361 HN22 ARH 0.362 N ASN -0.494 H ASN 0.302 CA ASN 0.055 HA ASN 0.041 CB ASN -0.194 2HB ASN 0.083 3HB ASN 0.083 CG ASN 0.666 OD1 ASN -0.575 ND2 ASN -0.775 1HD2 ASN 0.360 2HD2 ASN 0.360 C ASN 0.673 O ASN -0.585 N ASO -0.520 CA ASO 0.217 C ASO 0.526 O ASO -0.900 CB ASO 0.003 ND2 ASO -0.867 AD2 ASO -0.867 CG ASO 0.575 OD1 ASO -0.870 AD1 ASO -0.870 HN ASO 0.648 HND1 ASO 0.544 HND2 ASO 0.544 N ASP -0.494 H ASP 0.302 CA ASP -0.167 HA ASP 0.066 CB ASP 0.002 2HB ASP -0.021 3HB ASP -0.021 CG ASP 0.767 OD1 ASP -0.761 OD2 ASP -0.761 C ASP 0.673 O ASP -0.585 OD1 ASQ -0.706 OD2 ASQ -0.706 CA ASQ 0.246 CB ASQ -0.208 CG ASQ 0.620 N ASQ -0.520 C ASQ 0.526 O ASQ -0.900 HN ASQ 0.648 N ASH -0.494 H ASH 0.302 CA ASH 0.112 HA ASH 0.011 CB ASH -0.042 2HB ASH 0.045 3HB ASH 0.045 CG ASH 0.607 OD1 ASH -0.544 OD2 ASH -0.570 HD2 ASH 0.440 C ASH 0.673 O ASH -0.585 N CYS -0.494 H CYS 0.302 CA CYS 0.081 HA CYS 0.027 CB CYS -0.005 2HB CYS 0.045 3HB CYS 0.045 SG CYS -0.243 HG CYS 0.155 C CYS 0.673 O CYS -0.585 N CYT -0.520 C CYT 0.526 O CYT -0.900 CA CYT 0.146 CB CYT 0.100 SG CYT -0.535 HN CYT 0.648 HSG CYT 0.535 N CYX -0.494 H CYX 0.302 CA CYX 0.060 HA CYX 0.036 CB CYX 0.003 2HB CYX 0.047 3HB CYX 0.047 SG CYX -0.089 C CYX 0.673 O CYX -0.585 N CYY -0.520 C CYY 0.526 O CYY -0.900 CA CYY 0.088 CB CYY 0.143 SG CYY 0.015 HN CYY 0.648 N GLN -0.494 H GLN 0.302 CA GLN -0.030 HA GLN 0.038 CB GLN 0.141 2HB GLN -0.002 3HB GLN -0.002 CG GLN -0.282 2HG GLN 0.114 3HG GLN 0.114 CD GLN 0.705 OE1 GLN -0.616 NE2 GLN -0.779 1HE2 GLN 0.352 2HE2 GLN 0.352 C GLN 0.673 O GLN -0.585 N GLO -0.520 CA GLO 0.210 C GLO 0.526 O GLO -0.900 CB GLO 0.053 CG GLO -0.043 NE2 GLO -0.867 AE2 GLO -0.867 CD GLO 0.675 OE1 GLO -0.870 AE1 GLO -0.870 HN GLO 0.648 HNE1 GLO 0.544 HNE2 GLO 0.544 N GLU -0.494 H GLU 0.302 CA GLU -0.238 HA GLU 0.094 CB GLU 0.305 2HB GLU -0.070 3HB GLU -0.070 CG GLU -0.167 2HG GLU 0.031 3HG GLU 0.031 CD GLU 0.661 OE1 GLU -0.736 OE2 GLU -0.736 C GLU 0.673 O GLU -0.585 OE1 GLV -0.706 OE2 GLV -0.706 CD GLV 0.620 N GLV -0.520 C GLV 0.526 O GLV -0.900 CA GLV 0.246 CB GLV 0.000 CG GLV -0.208 HN GLV 0.648 N GLY -0.494 H GLY 0.302 CA GLY -0.033 2HA GLY 0.069 3HA GLY 0.069 C GLY 0.673 O GLY -0.585 N GLZ -0.520 CA GLZ 0.246 C GLZ 0.526 O GLZ -0.900 HN GLZ 0.648 N HID -0.494 H HID 0.302 CA HID 0.086 HA HID 0.007 CB HID -0.060 2HB HID 0.037 3HB HID 0.037 CG HID 0.059 ND1 HID -0.165 1HD HID 0.272 CE1 HID 0.099 1HE HID 0.102 NE2 HID -0.471 CD2 HID 0.010 2HD HID 0.093 C HID 0.673 O HID -0.585 N HIC -0.520 C HIC 0.526 O HIC -0.900 CA HIC 0.219 CB HIC 0.060 CG HIC 0.089 CD2 HIC 0.145 AD2 HIC 0.145 CE1 HIC 0.384 AE1 HIC 0.384 ND1 HIC -0.444 AD1 HIC -0.444 NE2 HIC -0.527 AE2 HIC -0.527 HN HIC 0.648 HND HIC 0.320 N HIE -0.494 H HIE 0.302 CA HIE 0.038 HA HIE 0.022 CB HIE -0.041 2HB HIE 0.048 3HB HIE 0.048 CG HIE 0.250 ND1 HIE -0.567 CE1 HIE 0.231 HE1 HIE 0.068 NE2 HIE -0.211 HE2 HIE 0.290 CD2 HIE -0.228 HD2 HIE 0.157 C HIE 0.673 O HIE -0.585 N HIE -0.520 C HIE 0.526 O HIE -0.500 CA HIE 0.219 CB HIE 0.060 CG HIE 0.112 CD2 HIE 0.122 AD2 HIE 0.122 CE1 HIE 0.384 AE1 HIE 0.384 ND1 HIE -0.527 AD1 HIE -0.527 NE2 HIE -0.444 AE2 HIE -0.444 HN HIE 0.248 HNE HIE 0.320 N HIF -0.520 C HIF 0.526 O HIF -0.900 CA HIF 0.219 CB HIF 0.060 CG HIF 0.112 CD2 HIF 0.122 AD2 HIF 0.122 CE1 HIF 0.384 AE1 HIF 0.384 ND1 HIF -0.527 AD1 HIF -0.527 NE2 HIF -0.444 AE2 HIF -0.444 HN HIF 0.648 HNE HIF 0.320 N HIP -0.494 H HIP 0.302 CA HIP 0.229 HA HIP -0.022 CB HIP -0.036 2HB HIP 0.049 3HB HIP 0.049 CG HIP 0.088 ND1 HIP -0.019 1HD HIP 0.296 CE1 HIP -0.073 1HE HIP 0.212 NE2 HIP -0.029 2HE HIP 0.315 CD2 HIP -0.145 2HD HIP 0.190 C HIP 0.673 O HIP -0.585 N HIQ -0.520 C HIQ 0.526 O HIQ -0.900 CA HIQ 0.195 CB HIQ 0.211 CG HIQ 0.103 CD2 HIQ 0.353 AD2 HIQ 0.353 CE1 HIQ 0.719 AE1 HIQ 0.719 ND1 HIQ -0.613 AD1 HIQ -0.613 NE2 HIQ -0.686 AE2 HIQ -0.686 HN HIQ 0.648 HND HIQ 0.478 HNE HIQ 0.486 N HIS -0.520 C HIS 0.526 O HIS -0.500 CA HIS 0.195 CB HIS 0.211 CG HIS 0.103 CD2 HIS 0.353 AD2 HIS 0.353 CE1 HIS 0.719 AE1 HIS 0.719 ND1 HIS -0.613 AD1 HIS -0.613 NE2 HIS -0.686 AE2 HIS -0.686 HN HIS 0.248 HND HIS 0.478 HNE HIS 0.486 N HIT -0.520 C HIT 0.526 O HIT -0.900 CA HIT 0.195 CB HIT 0.211 CG HIT 0.103 CD2 HIT 0.353 AD2 HIT 0.353 CE1 HIT 0.719 AE1 HIT 0.719 ND1 HIT -0.613 AD1 HIT -0.613 NE2 HIT -0.686 AE2 HIT -0.686 HN HIT 0.648 HND HIT 0.478 HNE HIT 0.486 N ILE -0.494 H ILE 0.302 CA ILE -0.026 HA ILE 0.064 CB ILE 0.059 HB ILE 0.026 CG2 ILE -0.303 1HG2 ILE 0.082 2HG2 ILE 0.082 3HG2 ILE 0.082 CG1 ILE -0.021 2HG1 ILE 0.028 3HG1 ILE 0.028 CD1 ILE -0.094 1HD1 ILE 0.032 2HD1 ILE 0.032 3HD1 ILE 0.032 C ILE 0.673 O ILE -0.585 C ILF 0.526 O ILF -0.900 CA ILF 0.199 CB ILF 0.030 CG1 ILF 0.017 CG2 ILF 0.001 CD1 ILF -0.001 HN ILF 0.648 N LEU -0.494 H LEU 0.302 CA LEU -0.010 HA LEU 0.043 CB LEU -0.132 2HB LEU 0.032 3HB LEU 0.032 CG LEU 0.443 HG LEU -0.066 CD1 LEU -0.431 1HD1 LEU 0.104 2HD1 LEU 0.104 3HD1 LEU 0.104 CD2 LEU -0.431 1HD2 LEU 0.104 2HD2 LEU 0.104 3HD2 LEU 0.104 C LEU 0.673 O LEU -0.585 N LEV -0.520 C LEV 0.526 O LEV -0.900 CA LEV 0.204 CB LEV 0.016 CG LEV 0.054 CD1 LEV -0.014 CD2 LEV -0.014 HN LEV 0.648 N LYS -0.494 H LYS 0.302 CA LYS 0.034 HA LYS 0.046 CB LYS -0.020 2HB LYS 0.014 3HB LYS 0.014 CG LYS -0.023 2HG LYS 0.043 3HG LYS 0.043 CD LYS -0.057 2HD LYS 0.060 3HD LYS 0.060 CE LYS 0.146 2HE LYS 0.047 3HE LYS 0.047 NZ LYS -0.213 1HZ LYS 0.287 2HZ LYS 0.287 3HZ LYS 0.287 C LYS 0.637 O LYS -0.585 N LYT -0.520 C LYT 0.526 O LYT -0.900 CA LYT 0.227 CB LYT 0.039 CG LYT 0.053 CD LYT 0.048 CE LYT 0.218 NZ LYT -0.272 HN LYT 0.648 HNZ1 LYT 0.311 HNZ2 LYT 0.311 HNZ3 LYT 0.311 N MET -0.494 H MET 0.302 CA MET 0.011 HA MET 0.032 CB MET 0.094 2HB MET -0.019 3HB MET -0.019 CG MET -0.013 2HG MET 0.070 3HG MET 0.070 SD MET -0.239 CE MET -0.055 1HE MET 0.058 2HE MET 0.058 3HE MET 0.058 C MET 0.673 O MET -0.585 N MEU -0.520 C MEU 0.526 O MEU -0.900 CA MEU 0.137 CB MEU 0.037 CG MEU 0.090 SD MEU -0.025 CE MEU 0.007 HN MEU 0.648 N PHE -0.494 H PHE 0.302 CA PHE 0.042 HA PHE 0.018 CB PHE -0.002 2HB PHE 0.024 3HB PHE 0.024 CG PHE 0.029 CD1 PHE -0.105 HD1 PHE 0.112 CE1 PHE -0.151 HE1 PHE 0.116 CZ PHE -0.077 HZ PHE 0.100 CE2 PHE -0.151 HE2 PHE 0.116 CD2 PHE -0.105 HD2 PHE 0.112 C PHE 0.673 O PHE -0.585 N PHF -0.520 C PHF 0.526 O PHF -0.900 CA PHF 0.214 CB PHF 0.038 CG PHF 0.011 CD1 PHF -0.011 CD2 PHF -0.011 CE1 PHF 0.004 CE2 PHF 0.004 CZ PHF -0.003 HN PHF 0.648 N PRO -0.275 CD PRO 0.063 2HD PRO 0.027 3HD PRO 0.027 CG PRO 0.063 2HG PRO 0.006 3HG PRO 0.006 CB PRO 0.026 2HB PRO 0.021 3HB PRO 0.021 CA PRO -0.150 HA PRO 0.076 C PRO 0.673 O PRO -0.585 N PRP -0.257 CA PRP 0.112 C PRP 0.526 O PRP -0.500 CB PRP -0.001 CG PRP 0.036 CD PRP 0.084 N SER -0.494 H SER 0.302 CA SER 0.072 HA SER 0.016 CB SER 0.135 2HB SER 0.036 3HB SER 0.036 OG SER -0.559 HG SER 0.369 C SER 0.673 O SER -0.585 H1 SER 0.330 H2 SER 0.330 H3 SER 0.340 N SES -0.520 C SES 0.526 O SES -0.900 CA SES 0.292 CB SES 0.194 OG SES -0.950 HN SES 0.648 HOG SES 0.710 N THR -0.494 H THR 0.302 CA THR 0.070 HA THR 0.016 CB THR 0.404 HB THR -0.091 CG2 THR -0.212 1HG2 THR 0.050 2HG2 THR 0.050 3HG2 THR 0.050 OG1 THR -0.637 1HG THR 0.405 C THR 0.673 O THR -0.585 OXT THR -1.000 N THS -0.520 C THS 0.526 O THS -0.900 OG1 THS -0.950 CA THS 0.268 CB THS 0.211 CG2 THS 0.007 HN THS 0.648 HOG THS 0.710 N TRP -0.494 H TRP 0.302 CA TRP 0.023 HA TRP 0.038 CB TRP -0.017 3HB TRP 0.031 2HB TRP 0.031 CG TRP -0.099 CD1 TRP -0.081 HD1 TRP 0.143 NE1 TRP -0.354 HE1 TRP 0.340 CE2 TRP 0.166 CZ2 TRP -0.228 HZ2 TRP 0.138 CH2 TRP -0.111 HH2 TRP 0.108 CZ3 TRP -0.149 HZ3 TRP 0.109 CE3 TRP -0.216 HE3 TRP 0.156 CD2 TRP 0.077 C TRP 0.673 O TRP -0.585 N TRQ -0.520 C TRQ 0.526 O TRQ -0.900 CA TRQ 0.248 CB TRQ 0.020 CG TRQ 0.046 CD1 TRQ 0.117 CD2 TRQ -0.275 NE1 TRQ -0.730 CE2 TRQ 0.000 CE3 TRQ 0.145 CZ2 TRQ 0.029 CZ3 TRQ -0.082 CH2 TRQ 0.034 HN TRQ 0.648 HNE TRQ 0.694 N TYR -0.494 H TYR 0.302 CA TYR -0.001 HA TYR 0.056 CB TYR 0.021 2HB TYR 0.022 3HB TYR 0.022 CG TYR -0.002 CD1 TYR -0.146 HD1 TYR 0.119 CE1 TYR -0.185 HE1 TYR 0.137 CZ TYR 0.216 OH TYR -0.476 HH TYR 0.358 CE2 TYR -0.185 HE2 TYR 0.137 CD2 TYR -0.146 HD2 TYR 0.119 C TYR 0.673 O TYR -0.585 N TYS -0.520 C TYS 0.526 O TYS -0.900 OH TYS -0.768 CA TYS 0.245 CB TYS 0.022 CG TYS -0.001 CD1 TYS -0.035 CD2 TYS -0.035 CE1 TYS 0.100 CE2 TYS 0.100 CZ TYS -0.121 HN TYS 0.648 HOH TYS 0.739 N VAL -0.494 H VAL 0.302 CA VAL -0.053 HA VAL 0.039 CB VAL 0.367 HB VAL -0.015 CG1 VAL -0.358 1HG1 VAL 0.080 2HG1 VAL 0.080 3HG1 VAL 0.080 CG2 VAL -0.358 1HG2 VAL 0.080 2HG2 VAL 0.080 3HG2 VAL 0.080 C VAL 0.673 O VAL -0.585 N VAM -0.520 C VAM 0.526 O VAM -0.900 CA VAM 0.201 CB VAM 0.033 CG1 VAM 0.006 CG2 VAM 0.006 HN VAM 0.648 O ACE -0.500 C ACE 0.526 CH3 ACE -0.026 N NME -0.520 HN NME 0.248 CM NME 0.272 HN1 PRO 0.500 HN2 PRO 0.500 HN3 PRO 0.500 OH2 TIP -0.834 H1 TIP 0.417 H2 TIP 0.417 OW WAT -0.834 HW1 WAT 0.417 HW2 WAT 0.417 OH2 SPC -0.820 H1 SPC 0.410 H2 SPC 0.410 C CBX 0.000 O1 CBX 0.000 O2 CBX 0.000 C1 GAR 0.194 O6 GAR -0.240 C2 GAR 0.194 O8 GAR -0.240 C3 GAR 0.292 O4 GAR -0.510 C5 GAR 0.211 C10 GAR 0.211 O12 GAR -0.510 N19 GAR -0.272 C21 GAR 0.526 O22 GAR -0.500 C23 GAR 0.246 N24 GAR 1.000 P15 GAR 1.390 O16 GAR -0.847 O17 GAR -0.847 O18 GAR -0.847 P1 NAP 1.390 O2 NAP -0.500 O3 NAP -0.500 O4 NAP -0.500 C5 NAP 0.353 C6 NAP 0.353 O7 NAP -0.500 C8 NAP 0.353 O9 NAP -0.500 C10 NAP 0.353 O11 NAP -0.500 C12 NAP 0.353 N13 NAP -0.520 C14 NAP 0.353 N15 NAP -0.520 C16 NAP 0.353 C17 NAP 0.353 N18 NAP -0.520 N19 NAP -0.520 C20 NAP 0.353 N21 NAP -0.520 C22 NAP 0.353 O23 NAP -0.500 P24 NAP 1.390 O25 NAP -0.500 O26 NAP -0.500 O27 NAP -0.500 C28 NAP 0.353 C29 NAP 0.353 O30 NAP -0.500 C31 NAP 0.353 O32 NAP -0.500 C33 NAP 0.353 O34 NAP -0.500 C35 NAP 0.353 N36 NAP 0.213 C37 NAP 0.240 C38 NAP -0.133 C39 NAP 0.333 O40 NAP -0.299 N41 NAP 0.085 C42 NAP 0.258 C43 NAP 0.068 C44 NAP 0.371 P45 NAP 1.390 O46 NAP -0.500 O47 NAP -0.500 O48 NAP -0.500 OP3 NAP -0.500 OP2 NAP -0.500 OP1 NAP -0.500 NP NAP 1.390 NO5 NAP -0.500 NC5 NAP 0.353 NC4 NAP 0.353 NC3 NAP 0.353 NO3 NAP -0.500 NO4 NAP -0.500 NO2 NAP -0.500 NO1 NAP -0.500 P1 NAH 1.390 O2 NAH -0.500 O3 NAH -0.500 O4 NAH -0.500 C5 NAH 0.353 C6 NAH 0.353 O7 NAH -0.500 C8 NAH 0.353 O9 NAH -0.500 C10 NAH 0.353 O11 NAH -0.500 C12 NAH 0.353 N13 NAH -0.520 C14 NAH 0.353 N15 NAH -0.520 C16 NAH 0.353 C17 NAH 0.353 N18 NAH -0.520 N19 NAH -0.520 C20 NAH 0.353 N21 NAH -0.520 C22 NAH 0.353 O23 NAH -0.500 P24 NAH 1.390 O25 NAH -0.500 O26 NAH -0.500 O27 NAH -0.500 C28 NAH 0.353 C29 NAH 0.353 O30 NAH -0.500 C31 NAH 0.353 O32 NAH -0.500 C33 NAH 0.353 O34 NAH -0.500 C35 NAH 0.353 N36 NAH 0.213 C37 NAH 0.240 C38 NAH -0.133 C39 NAH 0.333 O40 NAH -0.299 N41 NAH 0.085 C42 NAH 0.258 C43 NAH 0.068 C44 NAH 0.371 P45 NAH 1.390 O46 NAH -0.500 O47 NAH -0.500 O48 NAH -0.500 C1 PVL -0.052 C2 PVL 0.526 C3 PVL 0.526 O3 PVL -0.500 O2 PVL -0.500 HOP NDP 0.000 P1 NDP 1.390 P NDP 1.390 P2 NDP 1.390 O2 NDP -0.500 O1 NDP -0.500 O3 NDP -0.500 O4 NDP -0.500 C5 NDP 0.353 C6 NDP 0.353 O7 NDP -0.500 C8 NDP 0.353 O9 NDP -0.500 C10 NDP 0.353 O11 NDP -0.500 C12 NDP 0.353 N13 NDP -0.520 C14 NDP 0.353 N15 NDP -0.520 C16 NDP 0.353 C17 NDP 0.353 N18 NDP -0.520 N19 NDP -0.520 C20 NDP 0.353 N21 NDP -0.520 C22 NDP 0.353 O23 NDP -0.500 P24 NDP 1.390 O25 NDP -0.500 O26 NDP -0.500 O27 NDP -0.500 C28 NDP 0.353 C29 NDP 0.353 O30 NDP -0.500 C31 NDP 0.353 O32 NDP -0.500 C33 NDP 0.353 O34 NDP -0.500 C35 NDP 0.353 N36 NDP -0.520 C37 NDP 0.353 C38 NDP 0.353 C39 NDP 0.353 O40 NDP -0.500 N41 NDP -0.520 C42 NDP 0.353 C43 NDP 0.353 C44 NDP 0.353 P45 NDP 1.390 O46 NDP -0.847 O47 NDP -0.847 O48 NDP -0.847 P1 NDP 1.390 OP3 NDP -0.500 P1 NDP 1.390 OP2 NDP -0.500 OP1 NDP -0.500 O2' NDP -0.500 C2' NDP 0.353 C1' NDP 0.353 N9 NDP -0.520 C4 NDP 0.353 N3 NDP -0.520 C2 NDP 0.353 N1 NDP -0.520 C6 NDP 0.353 N6 NDP -0.520 C5 NDP 0.353 N7 NDP -0.520 C8 NDP 0.353 O4' NDP -0.500 C4' NDP 0.353 C3' NDP 0.353 O3' NDP -0.500 C5' NDP 0.353 O5' NDP -0.500 OP4 NDP -0.500 OP1 NDP -0.500 OP2 NDP -0.500 OP5 NDP -0.500 P1 NAD 1.390 O2 NAD -0.500 O3 NAD -0.500 O4 NAD -0.500 C5 NAD 0.353 C6 NAD 0.353 O7 NAD -0.500 C8 NAD 0.353 O9 NAD -0.500 C10 NAD 0.353 O11 NAD -0.500 C12 NAD 0.353 N13 NAD -0.520 C14 NAD 0.353 N15 NAD -0.520 C16 NAD 0.353 C17 NAD 0.353 N18 NAD -0.520 N19 NAD -0.520 C20 NAD 0.353 N21 NAD -0.520 C22 NAD 0.353 O23 NAD -0.500 P24 NAD 1.390 O25 NAD -0.500 O26 NAD -0.500 O27 NAD -0.500 C28 NAD 0.353 C29 NAD 0.353 O30 NAD -0.500 C31 NAD 0.353 O32 NAD -0.500 C33 NAD 0.353 O34 NAD -0.500 C35 NAD 0.353 N36 NAD 0.213 C37 NAD 0.240 C38 NAD -0.133 C39 NAD 0.333 O40 NAD -0.299 N41 NAD 0.085 C42 NAD 0.258 C43 NAD 0.068 C44 NAD 0.371 P45 NAD 1.390 O46 NAD -0.500 O47 NAD -0.500 O48 NAD -0.500 N1 UMP -0.235 C2 UMP 0.315 N3 UMP -0.077 C4 UMP 0.245 C5 UMP 0.083 C6 UMP 0.087 O2 UMP -0.252 O4 UMP -0.270 C1' UMP 0.216 C2' UMP 0.085 C3' UMP 0.149 C4' UMP 0.175 O3' UMP -0.179 O4' UMP -0.350 C5' UMP 0.199 O5' UMP -0.352 P UMP 0.061 O1P UMP -0.633 O2P UMP -0.633 O3P UMP -0.633