! Automatically converted by prot2crg.py aaaaaarrrnnnncqqqqqqqq format (A6, A3, A4, A1, F8.3) C LIG 0.000 #ligand for receptor desolvation rescoring A LIG 0.000 #ligand for receptor desolvation rescoring O LIG 0.000 #ligand for receptor desolvation rescoring N LIG 0.000 #ligand for receptor desolvation rescoring H LIG 0.000 #ligand for receptor desolvation rescoring P LIG 0.000 #ligand for receptor desolvation rescoring S LIG 0.000 #ligand for receptor desolvation rescoring Br LIG 0.000 #ligand for receptor desolvation rescoring F LIG 0.000 #ligand for receptor desolvation rescoring I LIG 0.000 #ligand for receptor desolvation rescoring Cl LIG 0.000 #ligand for receptor desolvation rescoring N ala -0.520 ALANINE CA ala 0.215 C ala 0.526 O ala -0.500 H ala 0.248 CB ala 0.031 N arg -0.520 ARGININE (+) C arg 0.526 O arg -0.500 CA arg 0.237 CB arg 0.049 CG arg 0.058 CD arg 0.111 NE arg -0.493 CZ arg 0.813 NH1 arg -0.635 NH2 arg -0.634 H arg 0.248 HE arg 0.294 HH11 arg 0.361 HH12 arg 0.362 HH21 arg 0.361 HH22 arg 0.362 N asn -0.520 ASPARAGINE CA asn 0.217 C asn 0.526 O asn -0.500 CB asn 0.003 ND2 asn -0.867 AD2 asn -0.867 CG asn 0.675 OD1 asn -0.470 AD1 asn -0.470 H asn 0.248 HD21 asn 0.344 HD22 asn 0.344 OD1 asp -0.706 ASPARTIC ACID (-) OD2 asp -0.706 CA asp 0.246 CB asp -0.208 CG asp 0.620 N asp -0.520 C asp 0.526 O asp -0.500 H asp 0.248 N cys -0.520 CYSTEINE C cys 0.526 O cys -0.500 CA cys 0.146 CB cys 0.100 SG cys -0.135 H cys 0.248 HG cys 0.135 N cyx -0.520 CYSTINE (disulfide bridge) C cyx 0.526 O cyx -0.500 CA cyx 0.088 CB cyx 0.143 SG cyx 0.015 H cyx 0.248 N gln -0.520 GLUTAMINE CA gln 0.210 C gln 0.526 O gln -0.500 CB gln 0.053 CG gln -0.043 NE2 gln -0.867 AE2 gln -0.867 CD gln 0.675 OE1 gln -0.470 AE1 gln -0.470 H gln 0.248 HE21 gln 0.344 HE22 gln 0.344 OE1 glu -0.706 GLUTAMIC ACID (-) OE2 glu -0.706 CD glu 0.620 N glu -0.520 C glu 0.526 O glu -0.500 CA glu 0.246 CB glu 0.000 CG glu -0.208 H glu 0.248 N gly -0.520 GLYCINE CA gly 0.246 C gly 0.526 O gly -0.500 H gly 0.248 N hid -0.520 HISTIDINE neutral delta proton C hid 0.526 O hid -0.500 CA hid 0.219 CB hid 0.060 CG hid 0.089 CD2 hid 0.145 AD2 hid 0.145 CE1 hid 0.384 AE1 hid 0.384 ND1 hid -0.444 AD1 hid -0.444 NE2 hid -0.527 AE2 hid -0.527 H hid 0.248 HD1 hid 0.320 N hie -0.520 HISTIDINE neutral epsilon proton 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 H hie 0.248 HE2 hie 0.320 N hip -0.520 HISTIDINE (+) C hip 0.526 O hip -0.500 CA hip 0.195 CB hip 0.211 CG hip 0.103 CD2 hip 0.353 AD2 hip 0.353 CE1 hip 0.719 AE1 hip 0.719 ND1 hip -0.613 AD1 hip -0.613 NE2 hip -0.686 AE2 hip -0.686 H hip 0.248 HD1 hip 0.478 HE2 hip 0.486 N ile -0.520 ISOLEUCINE C ile 0.526 O ile -0.500 CA ile 0.199 CB ile 0.030 CG1 ile 0.017 CG2 ile 0.001 CD1 ile -0.001 H ile 0.248 N leu -0.520 LEUCINE C leu 0.526 O leu -0.500 CA leu 0.204 CB leu 0.016 CG leu 0.054 CD1 leu -0.014 CD2 leu -0.014 H leu 0.248 N lys -0.520 LYSINE (+) C lys 0.526 O lys -0.500 CA lys 0.227 CB lys 0.039 CG lys 0.053 CD lys 0.048 CE lys 0.218 NZ lys -0.272 H lys 0.248 HZ1 lys 0.311 HZ2 lys 0.311 HZ3 lys 0.311 N met -0.520 METHIONINE C met 0.526 O met -0.500 CA met 0.137 CB met 0.037 CG met 0.090 SD met -0.025 CE met 0.007 H met 0.248 N phe -0.520 PHENYLALANINE C phe 0.526 O phe -0.500 CA phe 0.214 CB phe 0.038 CG phe 0.011 CD1 phe -0.011 CD2 phe -0.011 CE1 phe 0.004 CE2 phe 0.004 CZ phe -0.003 H phe 0.248 N pro -0.257 PROLINE CA pro 0.112 C pro 0.526 O pro -0.500 CB pro -0.001 CG pro 0.036 CD pro 0.084 N ser -0.520 SERINE C ser 0.526 O ser -0.500 CA ser 0.292 CB ser 0.194 OG ser -0.550 H ser 0.248 HG ser 0.310 N thr -0.520 THREONINE C thr 0.526 O thr -0.500 OG1 thr -0.550 CA thr 0.268 CB thr 0.211 CG2 thr 0.007 H thr 0.248 HG1 thr 0.310 N trp -0.520 TRYPTOPHAN C trp 0.526 O trp -0.500 CA trp 0.248 CB trp 0.020 CG trp 0.046 CD1 trp 0.117 CD2 trp -0.275 NE1 trp -0.330 CE2 trp 0.000 CE3 trp 0.145 CZ2 trp 0.029 CZ3 trp -0.082 CH2 trp 0.034 H trp 0.248 HE1 trp 0.294 N tyr -0.520 TYROSINE C tyr 0.526 O tyr -0.500 OH tyr -0.368 CA tyr 0.245 CB tyr 0.022 CG tyr -0.001 CD1 tyr -0.035 CD2 tyr -0.035 CE1 tyr 0.100 CE2 tyr 0.100 CZ tyr -0.121 H tyr 0.248 HH tyr 0.339 N val -0.520 VALINE C val 0.526 O val -0.500 CA val 0.201 CB val 0.033 CG1 val 0.006 CG2 val 0.006 H val 0.248 O ace -0.500 ACETYL END GROUP C ace 0.526 CH3 ace -0.026 N nme -0.520 N-METHYL END GROUP H nme 0.248 CM nme 0.272 N nma -0.520 N-METHYL END GROUP (MAESTRO) H nma 0.248 CM nma 0.272 OH2 tip -0.834 TIP3P WATER CHARGES H1 tip 0.417 H2 tip 0.417 OW wat -0.834 TIP3P WATER CHARGES HW1 wat 0.417 HW2 wat 0.417 OH2 spc -0.82 SPC WATER CHARGES H1 spc 0.41 H2 spc 0.41 HN1 0.416 N-TERMINAL H HN2 0.416 N-TERMINAL H HN3 0.416 N-TERMINAL H HN1 pro 0.500 N-TERMINAL H OF PRO HN2 pro 0.500 N-TERMINAL H OF PRO HN3 pro 0.500 N-TERMINAL H OF PRO OT -1.00 C-TERMINAL OXT OXT -1.00 C-TERMINAL OXT OT1 -0.75 C-TERMINAL OXYGENS, OT2 -0.75 CHARGE-EQUALIZED NA 1.00 CU 1.40 ZN 1.40 CO 2.00 FE 1.40 MG 1.40 MN 2.00 LI 1.00 AL 3.00 NI 1.40 CA 2.00 CL -1.00 NA 1.00 CU 1.40 ZN 1.40 CO 2.00 FE 1.40 MG 1.40 MN 2.00 LI 1.00 AL 3.00 NI 1.40 CA 2.00 CL -1.00 LJ 0.00 LENNARD-JONES WATER PARTICLE LP 0.00 LONE PAIR C cbx 0.000 created by S. McGovern, JJI O1 cbx -0.500 O2 cbx -0.500 C1 gar 0.194 GAR for GART - susan 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 PA nap 1.468 NAP AM1-BCC summed to heavies (MMM) O1A nap -0.862 O2A nap -0.886 O5B nap -0.576 C5B nap 0.282 C4B nap 0.186 O4B nap -0.401 C3B nap 0.127 O3B nap -0.157 C2B nap 0.277 O2B nap -0.569 C1B nap 0.546 N9A nap -0.630 C8A nap 0.632 N7A nap -0.572 C5A nap -0.207 C6A nap 0.671 N6A nap -0.082 N1A nap -0.814 C2A nap 0.693 N3A nap -0.713 C4A nap 0.568 O3 nap -0.680 PN nap 1.450 O1N nap -0.879 O2N nap -0.814 O5D nap -0.578 C5D nap 0.332 C4D nap 0.259 O4D nap -0.384 C3D nap 0.227 O3D nap -0.178 C2D nap 0.129 O2D nap -0.188 C1D nap 0.235 N1N nap 0.001 C2N nap 0.238 C3N nap -0.153 C7N nap 0.635 O7N nap -0.582 N7N nap -0.035 C4N nap 0.230 C5N nap 0.039 C6N nap 0.350 P2B nap 1.429 O1X nap -0.688 O2X nap -0.688 O3X nap -0.688 C1 pvl -0.052 PYRUVOYL GROUP C2 pvl 0.526 C3 pvl 0.526 O3 pvl -0.500 O2 pvl -0.500 PA ndp 1.456 NDP AM1-BCC summed to heavies (MMM) O1A ndp -0.863 O2A ndp -0.863 O5B ndp -0.572 C5B ndp 0.281 C4B ndp 0.187 O4B ndp -0.395 C3B ndp 0.122 O3B ndp -0.156 C2B ndp 0.266 O2B ndp -0.567 C1B ndp 0.543 N9A ndp -0.628 C8A ndp 0.643 N7A ndp -0.575 C5A ndp -0.206 C6A ndp 0.680 N6A ndp -0.087 N1A ndp -0.821 C2A ndp 0.685 N3A ndp -0.715 C4A ndp 0.566 O3 ndp -0.679 PN ndp 1.447 O1N ndp -0.856 O2N ndp -0.856 O5D ndp -0.580 C5D ndp 0.317 C4D ndp 0.240 O4D ndp -0.391 C3D ndp 0.188 O3D ndp -0.199 C2D ndp 0.122 O2D ndp -0.204 C1D ndp 0.461 N1N ndp -0.526 C2N ndp 0.294 C3N ndp -0.303 C7N ndp 0.683 O7N ndp -0.666 N7N ndp -0.117 C4N ndp 0.137 C5N ndp -0.094 C6N ndp 0.240 P2B ndp 1.437 O1X ndp -0.692 O2X ndp -0.692 O3X ndp -0.692 PA nad 1.461 NAD AM1-BCC summed to heavies (MMM) O1A nad -0.857 O2A nad -0.875 O5B nad -0.575 C5B nad 0.298 C4B nad 0.186 O4B nad -0.389 C3B nad 0.125 O3B nad -0.177 C2B nad 0.172 O2B nad -0.167 C1B nad 0.562 N9A nad -0.645 C8A nad 0.628 N7A nad -0.546 C5A nad -0.209 C6A nad 0.686 N6A nad -0.056 N1A nad -0.807 C2A nad 0.709 N3A nad -0.747 C4A nad 0.568 O3 nad -0.681 PN nad 1.440 O1N nad -0.878 O2N nad -0.813 O5D nad -0.575 C5D nad 0.328 C4D nad 0.265 O4D nad -0.386 C3D nad 0.222 O3D nad -0.176 C2D nad 0.134 O2D nad -0.188 C1D nad 0.259 N1N nad 0.036 C2N nad 0.188 C3N nad -0.159 C7N nad 0.652 O7N nad -0.569 N7N nad -0.015 C4N nad 0.224 C5N nad 0.055 C6N nad 0.292 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 OP1 ump -0.633 OP2 ump -0.633 OP3 ump -0.633 P acp 1.390 For AK, niu O2 acp -0.500 O1 acp -0.500 O3 acp -0.500 C3 acp 0.353 O2' acp -0.500 C2' acp 0.353 C1' acp 0.353 N9 acp -0.520 C4 acp 0.353 N3 acp -0.520 C2 acp 0.353 N1 acp -0.520 C6 acp 0.353 N6 acp -0.520 C5 acp 0.353 N7 acp -0.520 C8 acp 0.353 O4' acp -0.500 C4' acp 0.353 C3' acp 0.353 O3' acp -0.500 C5' acp 0.353 O5' acp -0.500 N1 llp -0.520 Niu, for GPB C6 llp 0.210 C5 llp 0.210 C5' llp 0.210 OP4 llp -0.500 P llp 1.390 OP3 llp -0.500 OP2 llp -0.500 OP1 llp -0.500 C4 llp 0.210 C4' llp 0.210 NZ llp -0.520 CE llp 0.210 CD llp 0.210 CG llp 0.210 CB llp 0.210 CA llp 0.210 C llp 0.210 O llp -0.500 N llp -0.520 C3 llp 0.210 O3 llp -0.500 C2 llp 0.210 C2' llp 0.210 N sam -0.520 Niu, for COMT CA sam 0.210 CB sam 0.210 CG sam 0.210 SD sam -0.025 C5' sam 0.210 C4' sam 0.210 C3' sam 0.210 C2' sam 0.210 C1' sam 0.210 N9 sam -0.520 C4 sam 0.210 N3 sam -0.520 C2 sam 0.210 N1 sam -0.520 C6 sam 0.210 N6 sam -0.520 C5 sam 0.210 N7 sam -0.520 C8 sam 0.210 O4' sam -0.500 O2' sam -0.500 O3' sam -0.500 CE sam 0.210 C sam 0.210 OXT sam -0.500 O sam -0.500 S so4 1.400 Niu for TK O2 so4 -0.600 O1 so4 -0.600 O3 so4 -0.600 O4 so4 -0.600 CHA hem 0.041 Heme group AM1-BCC summed to heavies (MMM) CHB hem 0.053 CHC hem 0.066 CHD hem -0.078 C1A hem 0.477 C2A hem -0.163 C3A hem -0.170 C4A hem 0.146 CMA hem 0.084 CAA hem 0.099 CBA hem -0.110 CGA hem 0.895 O1A hem -0.850 O2A hem -0.850 C1B hem -0.044 C2B hem -0.116 C3B hem -0.120 C4B hem -0.060 CMB hem 0.097 CAB hem 0.050 CBB hem -0.016 C1C hem 0.100 C2C hem -0.122 C3C hem -0.209 C4C hem 0.466 CMC hem 0.069 CAC hem 0.033 CBC hem -0.024 C1D hem 0.126 C2D hem -0.152 C3D hem -0.046 C4D hem 0.105 CMD hem 0.108 CAD hem 0.110 CBD hem -0.104 CGD hem 0.895 O1D hem -0.849 O2D hem -0.849 NA hem -0.622 NB hem -0.622 NC hem -0.622 ND hem -0.622 PA fad 1.621 O1A fad -0.895 O2A fad -0.895 O5B fad -0.590 C5B fad 0.286 C4B fad 0.254 O4B fad -0.425 C3B fad 0.241 O3B fad -0.185 C2B fad 0.119 O2B fad -0.213 C1B fad 0.513 N9A fad -0.659 C8A fad 0.628 N7A fad -0.570 C5A fad -0.185 C6A fad 0.728 N6A fad -0.084 N1A fad -0.846 C2A fad 0.714 N3A fad -0.700 C4A fad 0.564 N1 fad -0.748 C2 fad 0.867 O2 fad -0.603 N3 fad -0.306 C4 fad 0.638 O4 fad -0.608 C4X fad 0.212 N5 fad -0.420 C5X fad 0.034 C6 fad 0.095 C7 fad -0.107 C7M fad 0.075 C8 fad -0.001 C8M fad 0.098 C9 fad 0.042 C9A fad 0.173 N10 fad -0.509 C10 fad 0.635 C1' fad 0.365 C2' fad 0.243 O2' fad -0.177 C3' fad 0.161 O3' fad -0.202 C4' fad 0.175 O4' fad -0.146 C5' fad 0.209 O5' fad -0.601 P fad 1.578 O1P fad -0.913 O2P fad -0.913 O3P fad -0.767 s12 sph 0.000 receptor desolvation spheres, no charge s13 sph 0.000 s14 sph 0.000 s15 sph 0.000 s16 sph 0.000 s17 sph 0.000 s17 sph 0.000 s18 sph 0.000 s19 sph 0.000 s20 sph 0.000 s21 sph 0.000 s22 sph 0.000 s23 sph 0.000 s24 sph 0.000 s25 sph 0.000 s30 sph 0.000 s35 sph 0.000 PB ADP 1.455 O1B ADP -0.675 O2B ADP -0.675 O3B ADP -0.675 PA ADP 1.455 O1A ADP -0.872 O2A ADP -0.872 O3A ADP -0.736 O5' ADP -0.564 C5' ADP 0.275 C4' ADP 0.248 O4' ADP -0.352 C3' ADP 0.216 O3' ADP -0.194 C2' ADP 0.120 O2' ADP -0.239 C1' ADP 0.499 N9 ADP -0.651 C8 ADP 0.632 N7 ADP -0.572 C5 ADP -0.193 C6 ADP 0.729 N6 ADP -0.086 N1 ADP -0.859 C2 ADP 0.734 N3 ADP -0.703 C4 ADP 0.555 N1 FMN -0.768 C2 FMN 0.863 O2 FMN -0.603 N3 FMN -0.287 C4 FMN 0.639 O4 FMN -0.605 C4A FMN 0.164 N5 FMN -0.410 C5A FMN 0.020 C6 FMN 0.139 C7 FMN -0.128 C7M FMN 0.081 C8 FMN -0.052 C8M FMN 0.090 C9 FMN 0.021 C9A FMN 0.139 N10 FMN -0.500 C10 FMN 0.649 C1' FMN 0.413 C2' FMN 0.244 O2' FMN -0.174 C3' FMN 0.168 O3' FMN -0.185 C4' FMN 0.135 O4' FMN -0.235 C5' FMN 0.104 O5' FMN -0.625 P FMN 0.239 O1P FMN -0.512 O2P FMN -0.512 O3P FMN -0.512 N tys -0.520 SULFOTYROSINE (Fudged from AM1-BCC calculation) C tys 0.526 Charged -1 O tys -0.500 HN tys 0.248 CA tys 0.184 CB tys 0.087 CG tys -0.151 CD1 tys 0.011 CD2 tys 0.019 CE1 tys -0.009 CE2 tys -0.017 CZ tys 0.212 OH tys -0.495 S tys 1.687 O1 tys -0.784 O2 tys -0.785 O3 tys -0.713