!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 ! !NOTE: the partial charges here don't matter AT ALL. see amb.crg.oxt for the ! partial charge file that matters. the only column here that matters is the ! tt column right here TT that controls the dock atom typing ! !aaaxxxrrrnnnncqqqqqqqqxtt format (A4, 3x, A3, A4, A1, F8.3, 1x, I2) ! N ALA -0.520 8 ALANINE CA ALA 0.215 4 C ALA 0.526 1 O ALA -0.500 11 H ALA 0.248 6 CB ALA 0.031 2 N ARG -0.520 8 ARGININE (+) C ARG 0.526 1 O ARG -0.500 11 CA ARG 0.237 4 CB ARG 0.049 3 CG ARG 0.058 3 CD ARG 0.111 3 NE ARG -0.493 8 CZ ARG 0.813 1 NH1 ARG -0.635 8 NH2 ARG -0.634 8 H ARG 0.248 6 HE ARG 0.294 6 HH11 ARG 0.361 6 HH12 ARG 0.362 6 HH21 ARG 0.361 6 HH22 ARG 0.362 6 N ASN -0.520 8 ASPARAGINE CA ASN 0.217 4 C ASN 0.526 1 O ASN -0.500 11 CB ASN 0.003 3 ND2 ASN -0.867 8 AD2 ASN -0.867 8 CG ASN 0.675 1 OD1 ASN -0.470 11 AD1 ASN -0.470 11 H ASN 0.248 6 HD21 ASN 0.344 6 HD22 ASN 0.344 6 N ASM -0.520 8 ASPARAGINE tarted CA ASM 0.217 4 C ASM 0.526 1 O ASM -0.900 11 CB ASM 0.003 3 ND2 ASM -0.867 8 AD2 ASM -0.867 8 CG ASM 0.675 1 OD1 ASM -0.870 11 H ASM 0.648 6 HD21 ASM 0.544 6 HD22 ASM 0.544 6 OD1 ASP -0.706 11 ASPARTIC ACID (-) OD2 ASP -0.706 11 CA ASP 0.246 4 CB ASP -0.208 3 CG ASP 0.620 1 N ASP -0.520 8 C ASP 0.526 1 O ASP -0.500 11 H ASP 0.248 6 N CYS -0.520 8 CYSTEINE C CYS 0.526 1 O CYS -0.500 11 CA CYS 0.146 4 CB CYS 0.100 3 SG CYS -0.135 14 H CYS 0.248 6 HG CYS 0.135 6 N CYM -0.463 8 CYSTEINE NEGATIVE CHARGE - COORDINATING METAL C CYM 0.616 1 O CYM -0.504 11 CA CYM 0.083 4 CB CYM -0.248 3 SG CYM -0.736 14 H CYM 0.252 6 N CYX -0.520 8 CYSTINE (disulfide bridge) C CYX 0.526 1 O CYX -0.500 11 CA CYX 0.088 4 CB CYX 0.143 3 SG CYX 0.015 14 H CYX 0.248 6 N GLN -0.520 8 GLUTAMINE CA GLN 0.210 4 C GLN 0.526 1 O GLN -0.500 11 CB GLN 0.053 3 CG GLN -0.043 3 NE2 GLN -0.867 8 AE2 GLN -0.867 8 CD GLN 0.675 1 OE1 GLN -0.470 11 AE1 GLN -0.470 11 H GLN 0.248 6 HE21 GLN 0.344 6 HE22 GLN 0.344 6 N GLD -0.520 8 GLUTAMINE tarted CA GLD 0.210 4 C GLD 0.526 1 O GLD -0.900 11 CB GLD 0.053 3 CG GLD -0.043 3 NE2 GLD -0.867 8 AE2 GLD -0.867 8 CD GLD 0.675 1 OE1 GLD -0.870 11 H GLD 0.648 6 HE21 GLD 0.544 6 HE22 GLD 0.544 6 OE1 GLU -0.706 11 GLUTAMIC ACID (-) OE2 GLU -0.706 11 CD GLU 0.620 1 N GLU -0.520 8 C GLU 0.526 1 O GLU -0.500 11 CA GLU 0.246 4 CB GLU 0.000 3 CG GLU -0.208 3 H GLU 0.248 6 N GLY -0.520 8 GLYCINE CA GLY 0.246 4 C GLY 0.526 1 O GLY -0.500 11 H GLY 0.248 6 N HID -0.520 8 HISTIDINE neutral delta proton C HID 0.526 1 O HID -0.500 11 CA HID 0.219 4 CB HID 0.060 3 CG HID 0.089 1 CD2 HID 0.145 1 AD2 HID 0.145 1 CE1 HID 0.384 1 AE1 HID 0.384 1 ND1 HID -0.444 8 AD1 HID -0.444 8 NE2 HID -0.527 8 AE2 HID -0.527 8 H HID 0.248 6 HD1 HID 0.320 6 N HIE -0.520 8 HISTIDINE neutral epsilon proton C HIE 0.526 1 O HIE -0.500 11 CA HIE 0.219 4 CB HIE 0.060 3 CG HIE 0.112 1 CD2 HIE 0.122 1 AD2 HIE 0.122 1 CE1 HIE 0.384 1 AE1 HIE 0.384 1 ND1 HIE -0.527 8 AD1 HIE -0.527 8 NE2 HIE -0.444 8 AE2 HIE -0.444 8 H HIE 0.248 6 HE2 HIE 0.320 6 N HIP -0.520 8 HISTIDINE (+) C HIP 0.526 1 O HIP -0.500 11 CA HIP 0.195 4 CB HIP 0.211 3 CG HIP 0.103 1 CD2 HIP 0.353 1 AD2 HIP 0.353 1 CE1 HIP 0.719 1 AE1 HIP 0.719 1 ND1 HIP -0.613 8 AD1 HIP -0.613 8 NE2 HIP -0.686 8 AE2 HIP -0.686 8 H HIP 0.248 6 HD1 HIP 0.478 6 HE2 HIP 0.486 6 N ILE -0.520 8 ISOLEUCINE C ILE 0.526 1 O ILE -0.500 11 CA ILE 0.199 4 CB ILE 0.030 4 CG1 ILE 0.017 3 CG2 ILE 0.001 2 CD1 ILE -0.001 2 H ILE 0.248 6 N LEU -0.520 8 LEUCINE C LEU 0.526 1 O LEU -0.500 11 CA LEU 0.204 4 CB LEU 0.016 3 CG LEU 0.054 4 CD1 LEU -0.014 2 CD2 LEU -0.014 2 H LEU 0.248 6 N LYS -0.520 8 LYSINE (+) C LYS 0.526 1 O LYS -0.500 11 CA LYS 0.227 4 CB LYS 0.039 3 CG LYS 0.053 3 CD LYS 0.048 3 CE LYS 0.218 3 NZ LYS -0.272 9 H LYS 0.248 6 HZ1 LYS 0.311 6 HZ2 LYS 0.311 6 HZ3 LYS 0.311 6 N MET -0.520 8 METHIONINE C MET 0.526 1 O MET -0.500 11 CA MET 0.137 4 CB MET 0.037 3 CG MET 0.090 3 SD MET -0.025 14 CE MET 0.007 2 H MET 0.248 6 N PHE -0.520 8 PHENYLALANINE C PHE 0.526 1 O PHE -0.500 11 CA PHE 0.214 4 CB PHE 0.038 3 CG PHE 0.011 1 CD1 PHE -0.011 1 CD2 PHE -0.011 1 CE1 PHE 0.004 1 CE2 PHE 0.004 1 CZ PHE -0.003 1 H PHE 0.248 6 N PRO -0.257 8 PROLINE CA PRO 0.112 4 C PRO 0.526 1 O PRO -0.500 11 CB PRO -0.001 3 CG PRO 0.036 3 CD PRO 0.084 3 N SER -0.520 8 SERINE C SER 0.526 1 O SER -0.500 11 CA SER 0.292 4 CB SER 0.194 3 OG SER -0.550 12 H SER 0.248 6 HG SER 0.310 6 N THR -0.520 8 THREONINE C THR 0.526 1 O THR -0.500 11 OG1 THR -0.550 12 CA THR 0.268 4 CB THR 0.211 4 CG2 THR 0.007 2 H THR 0.248 6 HG1 THR 0.310 6 N TRP -0.520 8 TRYPTOPHAN C TRP 0.526 1 O TRP -0.500 11 CA TRP 0.248 4 CB TRP 0.020 3 CG TRP 0.046 1 CD1 TRP 0.117 1 CD2 TRP -0.275 1 NE1 TRP -0.330 8 CE2 TRP 0.000 1 CE3 TRP 0.145 1 CZ2 TRP 0.029 1 CZ3 TRP -0.082 1 CH2 TRP 0.034 1 H TRP 0.248 6 HE1 TRP 0.294 6 N TYR -0.520 8 TYROSINE C TYR 0.526 1 O TYR -0.500 11 OH TYR -0.368 12 CA TYR 0.245 4 CB TYR 0.022 3 CG TYR -0.001 1 CD1 TYR -0.035 1 CD2 TYR -0.035 1 CE1 TYR 0.100 1 CE2 TYR 0.100 1 CZ TYR -0.121 1 H TYR 0.248 6 HH TYR 0.339 6 N VAL -0.520 8 VALINE C VAL 0.526 1 O VAL -0.500 11 CA VAL 0.201 4 CB VAL 0.033 4 CG1 VAL 0.006 2 CG2 VAL 0.006 2 H VAL 0.248 6 O ACE -0.500 11 ACETYL END GROUP C ACE 0.526 1 CH3 ACE -0.026 2 N NME -0.520 8 N-METHYL END GROUP HN NME 0.248 6 CM NME 0.272 2 N NMA -0.520 8 N-METHYL END GROUP (MAESTRO) HN NMA 0.248 6 CM NMA 0.272 2 OH2 TIP -0.834 12 TIP3P WATER CHARGES H1 TIP 0.417 6 H2 TIP 0.417 6 OW WAT -0.834 12 TIP3P WATER CHARGES HW1 WAT 0.417 6 HW2 WAT 0.417 6 O HOH -0.834 12 TIP3P WATER CHARGES H01 HOH 0.417 6 H02 HOH 0.417 6 OH2 SPC -0.82 12 SPC WATER CHARGES H1 SPC 0.41 6 H2 SPC 0.41 6 HN1 0.416 6 N-TERMINAL H HN2 0.416 6 N-TERMINAL H HN3 0.416 6 N-TERMINAL H H1 0.416 6 N-TERMINAL H H2 0.416 6 N-TERMINAL H H3 0.416 6 N-TERMINAL H HN1 PRO 0.500 6 N-TERMINAL H OF PRO HN2 PRO 0.500 6 N-TERMINAL H OF PRO HN3 PRO 0.500 6 N-TERMINAL H OF PRO H1 PRO 0.500 6 N-TERMINAL H OF PRO H2 PRO 0.500 6 N-TERMINAL H OF PRO H3 PRO 0.500 6 N-TERMINAL H OF PRO OT -1.00 11 C-TERMINAL OXT OXT -1.00 11 C-TERMINAL OXT OT1 -0.75 11 C-TERMINAL OXYGENS, OT2 -0.75 11 CHARGE-EQUALIZED NA 1.00 19 CU 1.40 20 ZN 1.40 26 CO 2.00 20 FE 1.40 20 MG 1.40 20 MN 2.00 20 LI 1.00 20 AL 3.00 20 NI 1.40 20 CA 2.00 21 CL -1.00 22 NA 1.00 19 CU 1.40 20 ZN 1.40 26 CO 2.00 20 FE 1.40 20 MG 1.40 20 MN 2.00 20 LI 1.00 20 AL 3.00 20 NI 1.40 20 CA 2.00 21 CL -1.00 22 LJ 0.00 23 LENNARD-JONES WATER PARTICLE LP 0.00 6 LONE PAIR C CBX 0.000 1 created by S. McGovern, JJI O1 CBX -0.500 11 O2 CBX -0.500 11 C1 GAR 0.194 4 GAR for GART - susan O6 GAR -0.240 12 C2 GAR 0.194 4 O8 GAR -0.240 12 C3 GAR 0.292 4 O4 GAR -0.510 12 C5 GAR 0.211 4 C10 GAR 0.211 3 O12 GAR -0.510 12 N19 GAR -0.272 8 C21 GAR 0.526 1 O22 GAR -0.500 11 C23 GAR 0.246 3 N24 GAR 1.000 9 P15 GAR 1.390 13 O16 GAR -0.847 12 O17 GAR -0.847 12 O18 GAR -0.847 12 PA NAP 1.468 13 NAP AM1-BCC summed to heavies (MMM) O1A NAP -0.862 12 O2A NAP -0.886 12 O5B NAP -0.576 12 C5B NAP 0.282 3 C4B NAP 0.186 4 O4B NAP -0.401 12 C3B NAP 0.127 4 O3B NAP -0.157 12 C2B NAP 0.277 4 O2B NAP -0.569 12 C1B NAP 0.546 4 N9A NAP -0.630 8 C8A NAP 0.632 1 N7A NAP -0.572 8 C5A NAP -0.207 1 C6A NAP 0.671 1 N6A NAP -0.082 8 N1A NAP -0.814 8 C2A NAP 0.693 1 N3A NAP -0.713 8 C4A NAP 0.568 1 O3 NAP -0.680 12 PN NAP 1.450 13 O1N NAP -0.879 12 O2N NAP -0.814 12 O5D NAP -0.578 12 C5D NAP 0.332 3 C4D NAP 0.259 4 O4D NAP -0.384 12 C3D NAP 0.227 4 O3D NAP -0.178 12 C2D NAP 0.129 4 O2D NAP -0.188 12 C1D NAP 0.235 4 N1N NAP 0.001 8 C2N NAP 0.238 1 C3N NAP -0.153 1 C7N NAP 0.635 1 O7N NAP -0.582 11 N7N NAP -0.035 8 C4N NAP 0.230 1 C5N NAP 0.039 1 C6N NAP 0.350 1 P2B NAP 1.429 13 O1X NAP -0.688 12 O2X NAP -0.688 12 O3X NAP -0.688 12 C1 PVL -0.052 1 PYRUVOYL GROUP C2 PVL 0.526 1 C3 PVL 0.526 1 O3 PVL -0.500 11 O2 PVL -0.500 11 PA NDP 1.456 13 NDP AM1-BCC summed to heavies (MMM) O1A NDP -0.863 12 O2A NDP -0.863 12 O5B NDP -0.572 12 C5B NDP 0.281 3 C4B NDP 0.187 4 O4B NDP -0.395 12 C3B NDP 0.122 4 O3B NDP -0.156 12 C2B NDP 0.266 4 O2B NDP -0.567 12 C1B NDP 0.543 4 N9A NDP -0.628 8 C8A NDP 0.643 1 N7A NDP -0.575 8 C5A NDP -0.206 1 C6A NDP 0.680 1 N6A NDP -0.087 8 N1A NDP -0.821 8 C2A NDP 0.685 1 N3A NDP -0.715 8 C4A NDP 0.566 1 O3 NDP -0.679 12 PN NDP 1.447 13 O1N NDP -0.856 12 O2N NDP -0.856 12 O5D NDP -0.580 12 C5D NDP 0.317 3 C4D NDP 0.240 4 O4D NDP -0.391 12 C3D NDP 0.188 4 O3D NDP -0.199 12 C2D NDP 0.122 4 O2D NDP -0.204 12 C1D NDP 0.461 4 N1N NDP -0.526 8 C2N NDP 0.294 1 C3N NDP -0.303 1 C7N NDP 0.683 1 O7N NDP -0.666 11 N7N NDP -0.117 8 C4N NDP 0.137 3 C5N NDP -0.094 1 C6N NDP 0.240 1 P2B NDP 1.437 13 O1X NDP -0.692 12 O2X NDP -0.692 12 O3X NDP -0.692 12 PA NAD 1.461 13 NAD AM1-BCC summed to heavies (MMM) O1A NAD -0.857 12 O2A NAD -0.875 12 O5B NAD -0.575 12 C5B NAD 0.298 3 C4B NAD 0.186 4 O4B NAD -0.389 12 C3B NAD 0.125 4 O3B NAD -0.177 12 C2B NAD 0.172 4 O2B NAD -0.167 12 C1B NAD 0.562 4 N9A NAD -0.645 8 C8A NAD 0.628 1 N7A NAD -0.546 8 C5A NAD -0.209 1 C6A NAD 0.686 1 N6A NAD -0.056 8 N1A NAD -0.807 8 C2A NAD 0.709 1 N3A NAD -0.747 8 C4A NAD 0.568 1 O3 NAD -0.681 12 PN NAD 1.440 13 O1N NAD -0.878 12 O2N NAD -0.813 12 O5D NAD -0.575 12 C5D NAD 0.328 3 C4D NAD 0.265 4 O4D NAD -0.386 12 C3D NAD 0.222 4 O3D NAD -0.176 12 C2D NAD 0.134 4 O2D NAD -0.188 12 C1D NAD 0.259 4 N1N NAD 0.036 8 C2N NAD 0.188 1 C3N NAD -0.159 1 C7N NAD 0.652 1 O7N NAD -0.569 11 N7N NAD -0.015 8 C4N NAD 0.224 1 C5N NAD 0.055 1 C6N NAD 0.292 1 N1 UMP -0.235 8 C2 UMP 0.315 3 N3 UMP -0.077 8 C4 UMP 0.245 3 C5 UMP 0.083 3 C6 UMP 0.087 3 O2 UMP -0.252 11 O4 UMP -0.270 11 C1' UMP 0.216 2 C2' UMP 0.085 2 C3' UMP 0.149 2 C4' UMP 0.175 2 O3' UMP -0.179 12 O4' UMP -0.350 12 C5' UMP 0.199 2 O5' UMP -0.352 12 P UMP 0.061 13 OP1 UMP -0.633 12 OP2 UMP -0.633 12 OP3 UMP -0.633 12 P ACP 1.390 13 For AK, niu O2 ACP -0.500 11 O1 ACP -0.500 12 O3 ACP -0.500 11 C3 ACP 0.353 3 O2' ACP -0.500 12 C2' ACP 0.353 4 C1' ACP 0.353 4 N9 ACP -0.520 8 C4 ACP 0.353 1 N3 ACP -0.520 8 C2 ACP 0.353 4 N1 ACP -0.520 8 C6 ACP 0.353 1 N6 ACP -0.520 10 C5 ACP 0.353 1 N7 ACP -0.520 8 C8 ACP 0.353 4 O4' ACP -0.500 12 C4' ACP 0.353 4 C3' ACP 0.353 4 O3' ACP -0.500 12 C5' ACP 0.353 3 O5' ACP -0.500 12 N1 LLP -0.520 8 Niu, for GPB C6 LLP 0.210 4 C5 LLP 0.210 1 C5' LLP 0.210 3 OP4 LLP -0.500 12 P LLP 1.390 13 OP3 LLP -0.500 11 OP2 LLP -0.500 11 OP1 LLP -0.500 12 C4 LLP 0.210 1 C4' LLP 0.210 3 NZ LLP -0.520 10 CE LLP 0.210 3 CD LLP 0.210 3 CG LLP 0.210 3 CB LLP 0.210 3 CA LLP 0.210 4 C LLP 0.210 4 O LLP -0.500 11 N LLP -0.520 10 C3 LLP 0.210 1 O3 LLP -0.500 12 C2 LLP 0.210 1 C2' LLP 0.210 2 N SAM -0.520 10 Niu, for COMT CA SAM 0.210 4 CB SAM 0.210 3 CG SAM 0.410 3 SD SAM 0.575 14 C5' SAM 0.410 3 C4' SAM 0.210 4 C3' SAM 0.210 4 C2' SAM 0.210 4 C1' SAM 0.210 4 N9 SAM -0.520 10 C4 SAM 0.210 1 N3 SAM -0.520 8 C2 SAM 0.210 4 N1 SAM -0.520 8 C6 SAM 0.210 1 N6 SAM -0.520 10 C5 SAM 0.210 1 N7 SAM -0.520 8 C8 SAM 0.210 4 O4' SAM -0.500 12 O2' SAM -0.500 12 O3' SAM -0.500 12 CE SAM 0.410 3 C SAM 0.210 1 OXT SAM -0.500 11 O SAM -0.500 11 S SO4 1.400 14 Niu for TK O2 SO4 -0.600 12 O1 SO4 -0.600 12 O3 SO4 -0.600 11 O4 SO4 -0.600 12 CHA HEM 0.041 1 Heme group AM1-BCC summed to heavies (MMM) CHB HEM 0.053 1 CHC HEM 0.066 1 CHD HEM -0.078 1 C1A HEM 0.477 1 C2A HEM -0.163 1 C3A HEM -0.170 1 C4A HEM 0.146 1 CMA HEM 0.084 2 CAA HEM 0.099 3 CBA HEM -0.110 3 CGA HEM 0.895 1 O1A HEM -0.850 11 O2A HEM -0.850 11 C1B HEM -0.044 1 C2B HEM -0.116 1 C3B HEM -0.120 1 C4B HEM -0.060 1 CMB HEM 0.097 2 CAB HEM 0.050 1 CBB HEM -0.016 1 C1C HEM 0.100 1 C2C HEM -0.122 1 C3C HEM -0.209 1 C4C HEM 0.466 1 CMC HEM 0.069 2 CAC HEM 0.033 1 CBC HEM -0.024 1 C1D HEM 0.126 1 C2D HEM -0.152 1 C3D HEM -0.046 1 C4D HEM 0.105 1 CMD HEM 0.108 2 CAD HEM 0.110 3 CBD HEM -0.104 3 CGD HEM 0.895 1 O1D HEM -0.849 11 O2D HEM -0.849 11 NA HEM -0.622 8 NB HEM -0.622 8 NC HEM -0.622 8 ND HEM -0.622 8 PA FAD 1.621 13 O1A FAD -0.895 12 O2A FAD -0.895 12 O5B FAD -0.590 12 C5B FAD 0.286 3 C4B FAD 0.254 4 O4B FAD -0.425 12 C3B FAD 0.241 4 O3B FAD -0.185 12 C2B FAD 0.119 4 O2B FAD -0.213 12 C1B FAD 0.513 4 N9A FAD -0.659 8 C8A FAD 0.628 1 N7A FAD -0.570 8 C5A FAD -0.185 1 C6A FAD 0.728 1 N6A FAD -0.084 8 N1A FAD -0.846 8 C2A FAD 0.714 1 N3A FAD -0.700 8 C4A FAD 0.564 1 N1 FAD -0.748 8 C2 FAD 0.867 1 O2 FAD -0.603 11 N3 FAD -0.306 8 C4 FAD 0.638 1 O4 FAD -0.608 11 C4X FAD 0.212 1 N5 FAD -0.420 8 C5X FAD 0.034 1 C6 FAD 0.095 1 C7 FAD -0.107 1 C7M FAD 0.075 2 C8 FAD -0.001 1 C8M FAD 0.098 2 C9 FAD 0.042 1 C9A FAD 0.173 1 N10 FAD -0.509 8 C10 FAD 0.635 1 C1' FAD 0.365 3 C2' FAD 0.243 4 O2' FAD -0.177 12 C3' FAD 0.161 4 O3' FAD -0.202 12 C4' FAD 0.175 4 O4' FAD -0.146 12 C5' FAD 0.209 3 O5' FAD -0.601 12 P FAD 1.578 13 O1P FAD -0.913 12 O2P FAD -0.913 12 O3P FAD -0.767 12 PB ADP 1.455 13 O1B ADP -0.675 12 O2B ADP -0.675 12 O3B ADP -0.675 12 PA ADP 1.455 13 O1A ADP -0.872 12 O2A ADP -0.872 12 O3A ADP -0.736 12 O5' ADP -0.564 12 C5' ADP 0.275 3 C4' ADP 0.248 4 O4' ADP -0.352 12 C3' ADP 0.216 4 O3' ADP -0.194 12 C2' ADP 0.120 4 O2' ADP -0.239 12 C1' ADP 0.499 4 N9 ADP -0.651 8 C8 ADP 0.632 1 N7 ADP -0.572 8 C5 ADP -0.193 1 C6 ADP 0.729 1 N6 ADP -0.086 8 N1 ADP -0.859 8 C2 ADP 0.734 1 N3 ADP -0.703 8 C4 ADP 0.555 1 N1 FMN -0.768 8 C2 FMN 0.863 1 O2 FMN -0.603 11 N3 FMN -0.287 8 C4 FMN 0.639 1 O4 FMN -0.605 11 C4A FMN 0.164 1 N5 FMN -0.410 8 C5A FMN 0.020 1 C6 FMN 0.139 1 C7 FMN -0.128 1 C7M FMN 0.081 2 C8 FMN -0.052 1 C8M FMN 0.090 2 C9 FMN 0.021 1 C9A FMN 0.139 1 N10 FMN -0.500 8 C10 FMN 0.649 1 C1' FMN 0.413 3 C2' FMN 0.244 4 O2' FMN -0.174 12 C3' FMN 0.168 4 O3' FMN -0.185 12 C4' FMN 0.135 4 O4' FMN -0.235 12 C5' FMN 0.104 3 O5' FMN -0.625 12 P FMN 0.239 13 O1P FMN -0.512 12 O2P FMN -0.512 12 O3P FMN -0.512 12 N TYS -0.520 8 SULFOTYROSINE (Fudged from AM1-BCC calculation) C TYS 0.526 1 Charged -1 O TYS -0.500 11 HN TYS 0.248 6 CA TYS 0.184 5 CB TYS 0.087 5 CG TYS -0.151 1 CD1 TYS 0.011 1 CD2 TYS 0.019 1 CE1 TYS -0.009 1 CE2 TYS -0.017 1 CZ TYS 0.212 1 OH TYS -0.495 12 S TYS 1.687 14 O1 TYS -0.784 11 O2 TYS -0.785 11 O3 TYS -0.713 12