(md_sim) ttgmod@LeCroissantNatur:~/3POV for MD sim$ pdb2pqr --ffout=AMBER --titration-state-method=propka --with-ph=7 --pdb-output=3POV_protonated.pdb 3POV_amberready.pdb 3POV_protonated.pqr INFO:PDB2PQR v3.6.2: biomolecular structure conversion software. INFO:Please cite: Jurrus E, et al. Improvements to the APBS biomolecular solvation software suite. Protein Sci 27 112-128 (2018). INFO:Please cite: Dolinsky TJ, et al. PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res 35 W522-W525 (2007). INFO:Checking and transforming input arguments. INFO:Loading topology files. INFO:Loading molecule: 3POV_amberready.pdb INFO:Setting up molecule. WARNING:Unable to find amino or nucleic acid definition for MG. Parsing as new residue. WARNING:Unable to find amino or nucleic acid definition for MG. Parsing as new residue. INFO:Created biomolecule object with 490 residues and 3902 atoms. INFO:Setting termini states for biomolecule chains. INFO:Loading forcefield. INFO:Loading hydrogen topology definitions. INFO:This biomolecule is clean. No repair needed. INFO:Updating disulfide bridges. INFO:Debumping biomolecule. INFO:Assigning titration states with PROPKA. INFO: propka3.5.1 2026-04-22 ------------------------------------------------------------------------------- -- -- -- PROPKA: A PROTEIN PKA PREDICTOR -- -- -- -- VERSION 1.0, 04/25/2004, IOWA CITY -- -- BY HUI LI -- -- -- -- VERSION 2.0, 11/05/2007, IOWA CITY/COPENHAGEN -- -- BY DELPHINE C. BAS AND DAVID M. ROGERS -- -- -- -- VERSION 3.0, 01/06/2011, COPENHAGEN -- -- BY MATS H.M. OLSSON AND CHRESTEN R. SONDERGARD -- -- -- -- VERSION 3.1, 07/01/2011, COPENHAGEN -- -- BY CHRESTEN R. SONDERGARD AND MATS H.M. OLSSON -- -- -- -- VERSION 3.2, 06/17/2020, PLANET EARTH -- -- SEE ABOVE FOR AUTHORS -- -- -- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- References: Very Fast Empirical Prediction and Rationalization of Protein pKa Values. Hui Li, Andrew D. Robertson and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics. 61:704-721 (2005) Very Fast Prediction and Rationalization of pKa Values for Protein-Ligand Complexes. Delphine C. Bas, David M. Rogers and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics 73:765-783 (2008) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa predictions. Mats H.M. Olsson, Chresten R. Sondergard, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, 7(2):525-537 (2011) Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values. Chresten R. Sondergaard, Mats H.M. Olsson, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, (2011) ------------------------------------------------------------------------------- WARNING:Missing atoms or failed protonation for GLN 58 A (AMD) -- please check the structure WARNING:Group (AMD) for 442- CD 58-GLN (A) [ 0.404 -25.663 -30.458] C WARNING:Expected 3 interaction atoms for acids, found: WARNING: 444- NE2 58-GLN (A) [ 0.520 -25.898 -31.760] N WARNING:Expected 1 interaction atoms for bases, found: WARNING: 443- OE1 58-GLN (A) [ -0.628 -25.901 -29.830] O WARNING:Missing atoms or failed protonation for ARG 141 A (ARG) -- please check the structure WARNING:Group (ARG) for 1096- CZ 141-ARG (A) [ 2.598 3.487 -20.029] C WARNING:Expected 8 interaction atoms for acids, found: WARNING: 1097- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N WARNING: 1098- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N WARNING: 1095- NE 141-ARG (A) [ 2.973 2.201 -19.996] N WARNING: 0-HH11 141-ARG (A) [ 2.934 5.390 -19.400] H WARNING: 0-HH12 141-ARG (A) [ 4.064 4.192 -18.812] H WARNING: 0- HH2 141-ARG (A) [ 1.349 2.954 -21.253] H WARNING: 0- HE 141-ARG (A) [ 2.425 1.526 -20.510] H WARNING:Expected 3 interaction atoms for bases, found: WARNING: 1097- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N WARNING: 1098- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N WARNING: 1095- NE 141-ARG (A) [ 2.973 2.201 -19.996] N WARNING:His group does not seem to contain a ring Group (HIS) for 3880- CG 486-HIS (A) [ -5.334 -7.007 -14.074] C WARNING:Missing atoms or failed protonation for HIS 486 A (HIS) -- please check the structure WARNING:Group (HIS) for 3880- CG 486-HIS (A) [ -5.334 -7.007 -14.074] C WARNING:Expected 4 interaction atoms for acids, found: WARNING: 0- HD1 486-HIS (A) [ -3.361 -6.346 -14.385] H WARNING: 3879- ND1 486-HIS (A) [ -4.086 -6.637 -13.744] N WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3879- ND1 486-HIS (A) [ -4.086 -6.637 -13.744] N WARNING:Missing atoms or failed protonation for SER 487 A (BBN) -- please check the structure WARNING:Group (BBN) for 3887- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Expected 2 interaction atoms for acids, found: WARNING: 3887- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3887- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Missing atoms or failed protonation for C- 488 A (COO) -- please check the structure WARNING:Group (COO) for 3900- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O WARNING:Expected 2 interaction atoms for acids, found: WARNING: 3900- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3900- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O INFO:Found ion group: 3901- MG 489-MG (A) [ -2.062 9.917 -13.712] M INFO:Found ion group: 3902- MG 490-MG (A) [ -2.190 14.899 -16.569] M INFO:Coupling map: INFO:Calculating pKas for Conformation container 1A with 4608 atoms and 1208 groups INFO:pKa determinants: --------- ----- ------ --------------------- -------------- -------------- -------------- DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC RESIDUE pKa BURIED REGULAR RE HYDROGEN BOND HYDROGEN BOND INTERACTION --------- ----- ------ --------- --------- -------------- -------------- -------------- ASP 11 A 2.55 28 % 1.18 360 0.00 0 -0.31 SER 14 A -0.04 LEU 12 A -0.17 LYS 47 A ASP 11 A -0.46 HIS 45 A -0.82 PHE 13 A -0.24 LYS 75 A ASP 11 A 0.00 XXX 0 X 0.00 XXX 0 X -0.41 HIS 45 A ASP 16 A 3.87 0 % 0.26 217 0.00 0 -0.01 SER 14 A -0.05 ASP 16 A -0.25 LYS 75 A ASP 16 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 11 A ASP 20 A 4.11 0 % 0.27 175 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 16 A ASP 20 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 23 A ASP 23 A 3.93 0 % 0.13 152 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ASP 28 A 4.92* 4 % 0.34 293 0.00 0 0.50 ASP 29 A 0.00 XXX 0 X 0.28 ASP 29 A ASP 29 A 3.62* 0 % 0.32 255 0.00 0 -0.50 ASP 28 A 0.00 XXX 0 X 0.00 XXX 0 X ASP 50 A 3.98 0 % 0.28 214 0.00 0 0.00 XXX 0 X -0.02 ASP 50 A -0.02 LYS 47 A ASP 50 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 49 A ASP 50 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 HIS 45 A ASP 84 A 3.05 5 % 0.36 296 0.00 0 -0.73 ARG 235 A 0.00 XXX 0 X -0.03 HIS 119 A ASP 84 A 0.00 XXX 0 X 0.00 XXX 0 X -0.36 ARG 235 A ASP 91 A 3.54 0 % 0.35 213 0.00 0 -0.28 ARG 92 A 0.00 XXX 0 X -0.32 ARG 92 A ASP 101 A 3.57 11 % 0.61 312 0.00 0 0.00 XXX 0 X -0.51 ASP 101 A -0.03 LYS 47 A ASP 101 A 0.00 XXX 0 X -0.31 SER 104 A 0.00 XXX 0 X ASP 138 A 5.64 70 % 1.52 478 0.33 0 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 141 A ASP 138 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 28 A ASP 142 A 4.30 97 % 3.39 553 1.19 0 -0.85 SER 38 A -0.58 SER 40 A -0.04 LYS 41 A ASP 142 A -0.85 SER 40 A -0.07 GLY 143 A -0.24 LYS 44 A ASP 142 A 0.00 XXX 0 X -0.67 SER 165 A -0.28 ARG 65 A ASP 142 A 0.00 XXX 0 X 0.00 XXX 0 X -0.52 LYS 149 A ASP 200 A 4.04 0 % 0.18 157 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 201 A ASP 206 A 4.08 23 % 0.56 346 0.09 0 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 126 A ASP 206 A 0.00 XXX 0 X 0.00 XXX 0 X -0.29 LYS 190 A ASP 223 A -0.54* 100 % 2.65 595 0.92 0 -1.13 GLU 246 A -0.76 ILE 247 A -4.07 MG MG A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.39 MG MG A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.61 LYS 190 A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.95 LYS 248 A ASP 231 A 3.66 0 % 0.45 208 0.00 0 -0.32 LYS 229 A 0.00 XXX 0 X 0.10 ASP 239 A ASP 231 A 0.00 XXX 0 X 0.00 XXX 0 X -0.37 LYS 229 A ASP 239 A 3.45 27 % 1.26 358 0.13 0 0.00 XXX 0 X -0.70 LYS 229 A -0.24 LYS 229 A ASP 239 A 0.00 XXX 0 X -0.79 ASN 241 A 0.00 XXX 0 X ASP 261 A 3.63 7 % 0.75 302 0.06 0 0.00 XXX 0 X -0.26 ILE 263 A 0.00 XXX 0 X ASP 261 A 0.00 XXX 0 X -0.72 TYR 264 A 0.00 XXX 0 X ASP 281 A 4.09 12 % 0.48 314 0.08 0 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 269 A ASP 281 A 0.00 XXX 0 X 0.00 XXX 0 X -0.11 LYS 280 A ASP 304 A 3.44 71 % 2.33 479 0.99 0 -0.06 ARG 250 A -0.64 TYR 305 A -0.49 HIS 373 A ASP 304 A -0.85 LYS 252 A 0.00 XXX 0 X -0.94 ARG 250 A ASP 304 A 0.00 XXX 0 X 0.00 XXX 0 X -0.71 LYS 252 A ASP 310 A 4.89* 0 % 0.43 248 0.00 0 0.78 GLU 312 A -0.14 GLN 311 A -0.17 LYS 276 A ASP 310 A 0.00 XXX 0 X -0.16 GLU 312 A -0.01 LYS 280 A ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 341 A ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X 0.35 GLU 312 A ASP 343 A 3.69 44 % 1.39 404 0.31 0 -0.02 ARG 362 A 0.00 XXX 0 X -0.03 LYS 243 A ASP 343 A -0.85 LYS 364 A 0.00 XXX 0 X -0.41 ARG 362 A ASP 343 A 0.00 XXX 0 X 0.00 XXX 0 X -0.49 LYS 364 A ASP 349 A 3.42 59 % 2.19 447 0.00 0 -0.85 LYS 257 A -0.77 GLN 351 A 0.42 ASP 418 A ASP 349 A 0.00 XXX 0 X 0.00 XXX 0 X -0.66 LYS 257 A ASP 349 A 0.00 XXX 0 X 0.00 XXX 0 X -0.72 ARG 412 A ASP 352 A 4.74 21 % 0.65 339 0.07 0 0.00 XXX 0 X 0.00 XXX 0 X -0.31 LYS 257 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 360 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 412 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 272 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 ASP 349 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 418 A ASP 393 A 3.91 0 % 0.11 141 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ASP 418 A 2.17 45 % 1.89 406 0.25 0 -1.67 ARG 412 A -0.80 GLY 415 A -0.37 LYS 257 A ASP 418 A 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 414 A ASP 418 A 0.00 XXX 0 X 0.00 XXX 0 X -0.77 ARG 412 A ASP 427 A 3.82 7 % 0.40 302 0.04 0 -0.16 THR 195 A -0.25 ASP 427 A 0.00 XXX 0 X ASP 430 A 2.63 0 % 0.57 266 0.00 0 -0.01 ARG 184 A -0.59 HIS 432 A -0.30 ARG 184 A ASP 430 A -0.46 HIS 432 A 0.00 XXX 0 X -0.10 ARG 414 A ASP 430 A 0.00 XXX 0 X 0.00 XXX 0 X -0.29 HIS 432 A ASP 468 A 3.73 0 % 0.21 246 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.19 LYS 161 A ASP 468 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 464 A ASP 468 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 467 A ASP 476 A 3.10 7 % 0.45 302 0.03 0 -0.70 SER 478 A -0.45 SER 478 A -0.03 LYS 474 A GLU 4 A 4.94 0 % 0.34 234 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 28 A GLU 4 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 29 A GLU 15 A 4.60 0 % 0.21 273 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 47 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 75 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 ARG 98 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 16 A GLU 78 A 4.83 0 % 0.23 223 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 20 A GLU 78 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 GLU 83 A GLU 83 A 3.86 0 % 0.22 272 0.00 0 -0.77 ASN 87 A 0.00 XXX 0 X -0.14 ARG 98 A GLU 83 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 84 A GLU 125 A 5.41 92 % 3.66 538 0.48 0 -1.42 ARG 126 A -0.83 GLY 208 A 0.02 ASP 206 A GLU 125 A 0.00 XXX 0 X 0.00 XXX 0 X -0.99 ARG 126 A GLU 186 A 2.38 76 % 1.66 493 0.78 0 0.00 XXX 0 X 0.00 XXX 0 X -3.00 MG MG A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -1.69 MG MG A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 LYS 190 A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X 0.98 ASP 223 A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -0.71 LYS 248 A GLU 187 A 5.79 52 % 0.99 426 0.41 0 0.00 XXX 0 X 0.00 XXX 0 X -0.32 LYS 190 A GLU 187 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 206 A GLU 187 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 ASP 427 A GLU 201 A 3.70 0 % 0.46 282 0.00 0 -0.72 HIS 198 A 0.00 XXX 0 X -0.17 LYS 243 A GLU 201 A 0.00 XXX 0 X 0.00 XXX 0 X -0.37 HIS 198 A GLU 233 A 4.80 0 % 0.27 201 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 229 A GLU 233 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 HIS 115 A GLU 233 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 231 A GLU 246 A 4.37* 100 % 3.07 638 0.81 0 -0.37 GLN 382 A 0.00 XXX 0 X -4.07 MG MG A GLU 246 A 1.13 ASP 223 A 0.00 XXX 0 X -0.52 MG MG A GLU 246 A -0.73 LYS 248 A 0.00 XXX 0 X -0.06 LYS 190 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X 0.59 GLU 186 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X 2.03 ASP 223 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X -2.02 LYS 248 A GLU 259 A 4.65 0 % 0.15 176 0.00 0 0.00 XXX 0 X -0.00 GLU 259 A -0.00 LYS 257 A GLU 272 A 4.55 0 % 0.29 256 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.23 LYS 360 A GLU 292 A 3.71 61 % 2.04 453 0.28 0 -0.85 SER 301 A -0.63 SER 301 A -0.07 ARG 318 A GLU 292 A -0.85 LYS 320 A 0.00 XXX 0 X -0.06 ARG 372 A GLU 292 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 304 A GLU 292 A 0.00 XXX 0 X 0.00 XXX 0 X -0.65 LYS 320 A GLU 302 A 3.89 35 % 0.77 379 0.17 0 -0.04 ARG 372 A 0.00 XXX 0 X -0.00 ARG 321 A GLU 302 A -0.13 LYS 155 A 0.00 XXX 0 X -0.45 ARG 372 A GLU 302 A 0.00 XXX 0 X 0.00 XXX 0 X -0.41 HIS 151 A GLU 302 A 0.00 XXX 0 X 0.00 XXX 0 X -0.51 LYS 155 A GLU 312 A 2.52* 6 % 0.70 297 0.00 0 -0.58 ASN 366 A 0.00 XXX 0 X -0.07 LYS 280 A GLU 312 A -0.85 LYS 276 A 0.00 XXX 0 X -0.41 LYS 276 A GLU 312 A -0.78 ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X GLU 314 A 4.83 0 % 0.41 225 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 280 A GLU 314 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 LYS 298 A GLU 332 A 4.78 6 % 0.44 299 0.02 0 0.00 XXX 0 X -0.03 ALA 450 A -0.01 ARG 453 A GLU 332 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 HIS 336 A GLU 332 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 HIS 452 A GLU 341 A 4.84 9 % 0.51 307 0.01 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 LYS 276 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 364 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 312 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 343 A GLU 387 A 4.43 78 % 1.80 501 1.19 0 -0.73 LYS 451 A 0.00 XXX 0 X -0.42 ARG 398 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 ARG 448 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 HIS 452 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -1.64 LYS 451 A GLU 388 A 10.04 100 % 5.66 618 0.87 0 -0.65 SER 212 A -0.47 GLN 214 A -0.08 ARG 117 A GLU 388 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 GLU 387 A GLU 434 A 5.64 39 % 1.45 390 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 184 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 412 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.28 LYS 413 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 414 A C- 488 A 10.53 100 % 7.58 703 0.00 0 0.00 XXX 0 X -0.51 ILE 385 A -0.40 LYS 451 A C- 488 A 0.00 XXX 0 X -0.06 VAL 386 A 0.02 GLU 246 A C- 488 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 GLU 387 A C- 488 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 GLU 388 A HIS 45 A 5.80 33 % -1.35 374 0.00 0 0.46 ASP 11 A 0.00 XXX 0 X -0.22 LYS 47 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 49 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 50 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 ASP 11 A HIS 115 A 6.25 5 % -0.26 296 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 92 A HIS 115 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 233 A HIS 118 A 5.27 74 % -1.55 489 0.00 0 0.00 XXX 0 X 0.52 TYR 389 A -0.20 HIS 115 A HIS 119 A 4.70 41 % -1.32 395 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 92 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.22 ARG 235 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 84 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 HIS 115 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 HIS 118 A HIS 151 A 4.12 72 % -2.05 483 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.62 LYS 155 A HIS 151 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 ARG 372 A HIS 151 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 302 A HIS 173 A 6.42 0 % -0.08 83 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X HIS 198 A 5.60 52 % -1.75 428 0.00 0 0.72 GLU 201 A 0.00 XXX 0 X -0.22 LYS 243 A HIS 198 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 362 A HIS 198 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 GLU 201 A HIS 327 A 5.78 0 % -0.52 279 0.00 0 0.00 XXX 0 X 0.04 THR 324 A -0.01 ARG 321 A HIS 327 A 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 331 A HIS 327 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 ARG 372 A HIS 336 A 6.97 10 % -0.49 308 0.00 0 0.00 XXX 0 X 0.82 GLU 332 A 0.14 GLU 332 A HIS 373 A 3.61 81 % -2.64 507 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 MG MG A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 LYS 248 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.39 ARG 250 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 252 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 HIS 151 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 ASP 304 A HIS 432 A 6.80 0 % -0.23 187 0.00 0 0.46 ASP 430 A 0.00 XXX 0 X -0.16 ARG 184 A HIS 432 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 414 A HIS 432 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 ASP 430 A HIS 452 A 5.02 41 % -1.06 395 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.29 ARG 448 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 LYS 451 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 332 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 387 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 HIS 456 A HIS 456 A 5.70 35 % -0.80 378 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X HIS 486 A -0.44 100 % -6.85 677 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 HIS 118 A CYS 52 A 11.32 55 % 2.34 435 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 49 A CYS 86 A 11.77 87 % 3.10 526 0.00 0 -0.42 SER 74 A 0.00 XXX 0 X -0.04 ARG 98 A CYS 86 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 GLU 83 A CYS 109 A 12.83 98 % 3.83 555 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X CYS 121 A 13.01 100 % 3.82 678 0.00 0 -0.18 TYR 389 A -0.03 CYS 121 A -0.21 ARG 65 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X -0.25 ARG 117 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 CYS 122 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X 0.34 GLU 388 A CYS 122 A 12.13 92 % 2.84 540 0.00 0 0.00 XXX 0 X -0.01 CYS 122 A -0.06 ARG 126 A CYS 122 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 235 A CYS 122 A 0.00 XXX 0 X 0.00 XXX 0 X 0.36 GLU 125 A CYS 185 A 11.78 42 % 2.17 399 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 MG MG A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X -0.11 ARG 184 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 186 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 CYS 249 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 430 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 GLU 434 A CYS 204 A 9.79 68 % 2.31 473 0.00 0 -0.25 GLN 237 A -0.65 ASP 206 A -0.41 ARG 126 A CYS 204 A -0.66 TYR 207 A 0.00 XXX 0 X -0.09 LYS 190 A CYS 204 A 0.00 XXX 0 X 0.00 XXX 0 X 0.34 GLU 125 A CYS 204 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 ASP 206 A CYS 242 A 11.91 77 % 2.61 498 0.00 0 0.00 XXX 0 X -0.19 CYS 242 A -0.03 LYS 229 A CYS 242 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 CYS 204 A CYS 242 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 239 A CYS 249 A 10.33 78 % 2.98 499 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.58 MG MG A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -1.61 MG MG A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 LYS 248 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 ARG 250 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 223 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 GLU 434 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.68 GLU 186 A CYS 260 A 9.33 0 % 0.30 136 0.00 0 0.00 XXX 0 X -0.16 CYS 260 A 0.06 GLU 259 A CYS 260 A 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 261 A CYS 316 A 9.23 0 % 0.24 192 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 318 A CYS 316 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 314 A CYS 333 A 11.83 77 % 2.61 498 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.22 GLU 332 A CYS 422 A 10.02 42 % 1.73 398 0.00 0 -0.43 ARG 414 A 0.00 XXX 0 X -0.09 ARG 412 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X -0.45 ARG 414 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 349 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 ASP 418 A TYR 17 A 10.42 0 % 0.11 146 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 15 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 16 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 20 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 GLU 78 A TYR 68 A 13.43 100 % 4.00 643 0.00 0 0.00 XXX 0 X -0.01 PHE 39 A -1.07 ARG 65 A TYR 68 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 ASP 142 A TYR 70 A 12.15 46 % 1.64 411 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 15 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 CYS 86 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 98 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 101 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 109 A TYR 106 A 10.77 68 % 2.16 472 0.00 0 -0.85 SER 60 A -0.84 SER 60 A 0.06 CYS 52 A TYR 106 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 109 A TYR 106 A 0.00 XXX 0 X 0.00 XXX 0 X 0.15 ASP 476 A TYR 207 A 15.40 89 % 2.93 531 0.00 0 -0.05 GLN 237 A 0.00 XXX 0 X 0.31 GLU 125 A TYR 207 A 0.66 CYS 204 A 0.00 XXX 0 X -0.18 ARG 126 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 206 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 239 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.60 CYS 242 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 1.07 CYS 204 A TYR 245 A 13.54 78 % 2.66 500 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 201 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 343 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 362 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 TYR 345 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.42 TYR 405 A TYR 253 A 13.44 82 % 3.85 511 0.00 0 0.00 XXX 0 X -0.75 ALA 290 A -0.05 ARG 250 A TYR 253 A 0.00 XXX 0 X 0.00 XXX 0 X 0.27 ASP 304 A TYR 253 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 TYR 284 A TYR 253 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 TYR 305 A TYR 264 A 10.68 14 % 0.69 320 0.00 0 -0.01 GLN 268 A 0.00 XXX 0 X 0.16 GLU 259 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 261 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 272 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 ASP 349 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 ASP 352 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 412 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 418 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 257 A TYR 267 A 13.84 91 % 2.83 536 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 272 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 ASP 352 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X -0.53 ARG 412 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 418 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 TYR 264 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 271 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.68 ASP 349 A TYR 271 A 11.34 34 % 1.37 377 0.00 0 0.00 XXX 0 X -0.74 ASP 349 A 0.14 GLU 272 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X 0.27 ASP 349 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 352 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 412 A TYR 284 A 11.92 55 % 1.80 435 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 292 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 314 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 316 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 TYR 293 A TYR 293 A 10.88 0 % 0.53 275 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 310 A TYR 293 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 GLU 314 A TYR 305 A 13.10 100 % 3.81 652 0.00 0 -0.85 THR 408 A 0.00 XXX 0 X -0.10 MG MG A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X -0.66 ARG 250 A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X 0.50 ASP 304 A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 TYR 375 A TYR 309 A 12.93 87 % 2.87 526 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 292 A TYR 309 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 CYS 333 A TYR 345 A 12.14 62 % 2.14 454 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.58 ARG 362 A TYR 345 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 TYR 405 A TYR 345 A 0.00 XXX 0 X 0.00 XXX 0 X 0.54 ASP 343 A TYR 375 A 9.07 79 % 2.29 503 0.00 0 -0.33 ARG 250 A 0.00 XXX 0 X -0.66 MG MG A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -2.00 MG MG A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.19 GLU 186 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 246 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 CYS 249 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.30 ASP 304 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 252 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -1.05 ARG 250 A TYR 377 A 12.41 94 % 2.14 545 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.19 GLU 302 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X 0.33 CYS 333 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X -0.23 ARG 372 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 453 A TYR 389 A 18.56 100 % 4.51 646 0.00 0 0.18 CYS 121 A -0.01 GLN 211 A 1.81 CYS 121 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.96 CYS 122 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 GLU 125 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 388 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 C- 488 A TYR 404 A 15.61 100 % 3.92 622 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.55 CYS 242 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X -0.15 ARG 398 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.74 C- 488 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 TYR 207 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 GLU 387 A TYR 405 A 11.86 55 % 1.49 434 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 343 A TYR 405 A 0.00 XXX 0 X 0.00 XXX 0 X 0.26 TYR 445 A TYR 416 A 10.04 0 % 0.04 104 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X TYR 445 A 9.84 34 % 0.93 376 0.00 0 -0.85 THR 340 A 0.00 XXX 0 X -0.02 LYS 364 A TYR 445 A 0.00 XXX 0 X 0.00 XXX 0 X -0.23 LYS 403 A TYR 472 A 12.31 51 % 2.56 424 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.45 ARG 49 A TYR 472 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 CYS 52 A TYR 479 A 10.22 20 % 0.46 338 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.24 ARG 117 A LYS 41 A 10.07 23 % -0.44 346 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 49 A LYS 41 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 142 A LYS 44 A 9.20 43 % -1.14 401 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 49 A LYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 142 A LYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X -0.30 LYS 41 A LYS 47 A 10.18 9 % -0.56 306 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.17 ASP 11 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 15 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 50 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 101 A LYS 56 A 10.43 0 % -0.07 145 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X LYS 75 A 9.41 40 % -1.67 393 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 11 A LYS 75 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 15 A LYS 75 A 0.00 XXX 0 X 0.00 XXX 0 X 0.25 ASP 16 A LYS 149 A 7.80 88 % -2.28 528 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.73 ARG 141 A LYS 149 A 0.00 XXX 0 X 0.00 XXX 0 X -0.21 LYS 162 A LYS 149 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 ASP 142 A LYS 155 A 10.22 25 % -0.81 352 0.00 0 0.13 GLU 302 A 0.00 XXX 0 X -0.12 ARG 372 A LYS 155 A 0.00 XXX 0 X 0.00 XXX 0 X 0.51 GLU 302 A LYS 161 A 10.06 8 % -0.48 303 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 464 A LYS 161 A 0.00 XXX 0 X 0.00 XXX 0 X 0.19 ASP 468 A LYS 162 A 9.19 22 % -1.31 344 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 141 A LYS 190 A 9.94 67 % -1.73 469 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.34 MG MG A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 GLU 186 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.32 GLU 187 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 204 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 ASP 206 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 246 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.61 ASP 223 A LYS 229 A 11.15 2 % -0.36 287 0.00 0 0.32 ASP 231 A 0.00 XXX 0 X 0.05 GLU 233 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 239 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 242 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 ASP 231 A LYS 243 A 10.18 21 % -0.43 339 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 201 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 343 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 362 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 364 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 403 A LYS 248 A 6.33* 100 % -2.85 573 0.00 0 0.73 GLU 246 A 0.00 XXX 0 X -4.07 MG MG A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -1.65 MG MG A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 141 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 CYS 249 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -0.13 ARG 250 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.71 GLU 186 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.95 ASP 223 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 2.02 GLU 246 A LYS 252 A 10.14 42 % -1.56 400 0.00 0 0.85 ASP 304 A 0.00 XXX 0 X -0.36 ARG 250 A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 288 A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 TYR 375 A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X 0.71 ASP 304 A LYS 257 A 10.96 43 % -1.54 401 0.00 0 0.85 ASP 349 A 0.00 XXX 0 X 0.00 GLU 259 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 352 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X -0.58 ARG 412 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 ASP 418 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.38 TYR 264 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.66 ASP 349 A LYS 276 A 11.37 11 % -0.73 311 0.00 0 0.85 GLU 312 A 0.00 XXX 0 X 0.17 ASP 310 A LYS 276 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 GLU 341 A LYS 276 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 312 A LYS 280 A 10.10 7 % -0.65 301 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 281 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 310 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 GLU 312 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 314 A LYS 288 A 10.43 0 % -0.07 132 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X LYS 298 A 10.15 0 % -0.27 228 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 GLU 314 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 319 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 320 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 322 A LYS 319 A 10.45 0 % -0.05 96 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X LYS 320 A 10.38 39 % -1.48 391 0.00 0 0.85 GLU 292 A 0.00 XXX 0 X -0.12 ARG 318 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 321 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 372 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X 0.65 GLU 292 A LYS 322 A 10.38 0 % -0.10 134 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 331 A LYS 360 A 10.30 3 % -0.45 290 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.23 GLU 272 A LYS 360 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 352 A LYS 364 A 11.16 12 % -0.60 314 0.00 0 0.85 ASP 343 A 0.00 XXX 0 X 0.10 GLU 341 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X -0.21 ARG 362 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 TYR 445 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 ASP 343 A LYS 403 A 10.44 11 % -0.28 312 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 398 A LYS 403 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 TYR 445 A LYS 413 A 10.48 4 % -0.30 292 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.28 GLU 434 A LYS 451 A 9.72 100 % -3.36 593 0.00 0 0.73 GLU 387 A 0.00 XXX 0 X -0.19 ARG 398 A LYS 451 A 0.00 XXX 0 X 0.00 XXX 0 X 0.40 C- 488 A LYS 451 A 0.00 XXX 0 X 0.00 XXX 0 X 1.64 GLU 387 A LYS 467 A 10.39 0 % -0.11 208 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 464 A LYS 467 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 468 A LYS 474 A 10.15 0 % -0.38 170 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 476 A ARG 49 A 12.51 3 % -0.48 291 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 50 A ARG 49 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 52 A ARG 49 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 TYR 472 A ARG 65 A 10.35 100 % -3.72 720 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 1.07 TYR 68 A ARG 65 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 CYS 121 A ARG 65 A 0.00 XXX 0 X 0.00 XXX 0 X 0.28 ASP 142 A ARG 92 A 12.94 0 % -0.16 211 0.00 0 0.28 ASP 91 A 0.00 XXX 0 X 0.32 ASP 91 A ARG 98 A 12.68 0 % -0.12 235 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 15 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 TYR 70 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 GLU 83 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 86 A ARG 117 A 11.36 66 % -1.71 465 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.25 CYS 121 A ARG 117 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 388 A ARG 117 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 TYR 479 A ARG 126 A 14.11 59 % -1.53 446 0.00 0 1.42 GLU 125 A 0.00 XXX 0 X 0.06 CYS 122 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 CYS 204 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 206 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 TYR 207 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.99 GLU 125 A ARG 141 A 10.68 93 % -1.89 542 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 138 A ARG 184 A 12.49 0 % -0.44 248 0.00 0 0.01 ASP 430 A 0.00 XXX 0 X 0.11 CYS 185 A ARG 184 A 0.00 XXX 0 X 0.00 XXX 0 X 0.30 ASP 430 A ARG 184 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 434 A ARG 235 A 13.13 6 % -0.46 299 0.00 0 0.73 ASP 84 A 0.00 XXX 0 X 0.01 CYS 122 A ARG 235 A 0.00 XXX 0 X 0.00 XXX 0 X 0.36 ASP 84 A ARG 250 A 12.97 77 % -1.93 497 0.00 0 0.06 ASP 304 A 0.00 XXX 0 X -0.84 MG MG A ARG 250 A 0.33 TYR 375 A 0.00 XXX 0 X 0.14 CYS 249 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 TYR 253 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.66 TYR 305 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.94 ASP 304 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 1.05 TYR 375 A ARG 269 A 12.32 0 % -0.34 275 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.16 ASP 281 A ARG 318 A 12.52 0 % -0.12 229 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.07 GLU 292 A ARG 318 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 CYS 316 A ARG 321 A 12.41 0 % -0.09 167 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 302 A ARG 331 A 12.08 0 % -0.42 225 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ARG 354 A 12.46 0 % -0.04 102 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ARG 362 A 12.90 22 % -0.68 343 0.00 0 0.02 ASP 343 A 0.00 XXX 0 X 0.07 TYR 245 A ARG 362 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 ASP 343 A ARG 362 A 0.00 XXX 0 X 0.00 XXX 0 X 0.58 TYR 345 A ARG 372 A 12.07 48 % -1.18 415 0.00 0 0.04 GLU 302 A 0.00 XXX 0 X 0.06 GLU 292 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 GLU 302 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 TYR 377 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 321 A ARG 398 A 11.75 29 % -1.29 362 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.42 GLU 387 A ARG 398 A 0.00 XXX 0 X 0.00 XXX 0 X 0.15 TYR 404 A ARG 398 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 448 A ARG 412 A 13.93 78 % -2.49 500 0.00 0 1.67 ASP 418 A 0.00 XXX 0 X 0.08 TYR 264 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.53 TYR 267 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 TYR 271 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 352 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 422 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 434 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.72 ASP 349 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.77 ASP 418 A ARG 414 A 12.12 41 % -1.43 397 0.00 0 0.43 CYS 422 A 0.00 XXX 0 X 0.16 ASP 418 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 CYS 422 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 ASP 430 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 434 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 184 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 412 A ARG 448 A 12.27 0 % -0.32 267 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 387 A ARG 453 A 12.23 1 % -0.29 283 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 332 A ARG 453 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 TYR 377 A ARG 464 A 12.45 0 % -0.13 215 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 468 A N+ 1 A 7.91 0 % -0.09 89 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X Coupled residues (marked *) were detected.Please rerun PropKa with the --display-coupled-residues or -d option for detailed information. INFO:pKa summary: -------------------------------------------------------------------------------------------------------- SUMMARY OF THIS PREDICTION Group pKa model-pKa ligand atom-type ASP 11 A 2.55 3.80 ASP 16 A 3.87 3.80 ASP 20 A 4.11 3.80 ASP 23 A 3.93 3.80 ASP 28 A 4.92 3.80 ASP 29 A 3.62 3.80 ASP 50 A 3.98 3.80 ASP 84 A 3.05 3.80 ASP 91 A 3.54 3.80 ASP 101 A 3.57 3.80 ASP 138 A 5.64 3.80 ASP 142 A 4.30 3.80 ASP 200 A 4.04 3.80 ASP 206 A 4.08 3.80 ASP 223 A -0.54 3.80 ASP 231 A 3.66 3.80 ASP 239 A 3.45 3.80 ASP 261 A 3.63 3.80 ASP 281 A 4.09 3.80 ASP 304 A 3.44 3.80 ASP 310 A 4.89 3.80 ASP 343 A 3.69 3.80 ASP 349 A 3.42 3.80 ASP 352 A 4.74 3.80 ASP 393 A 3.91 3.80 ASP 418 A 2.17 3.80 ASP 427 A 3.82 3.80 ASP 430 A 2.63 3.80 ASP 468 A 3.73 3.80 ASP 476 A 3.10 3.80 GLU 4 A 4.94 4.50 GLU 15 A 4.60 4.50 GLU 78 A 4.83 4.50 GLU 83 A 3.86 4.50 GLU 125 A 5.41 4.50 GLU 186 A 2.38 4.50 GLU 187 A 5.79 4.50 GLU 201 A 3.70 4.50 GLU 233 A 4.80 4.50 GLU 246 A 4.37 4.50 GLU 259 A 4.65 4.50 GLU 272 A 4.55 4.50 GLU 292 A 3.71 4.50 GLU 302 A 3.89 4.50 GLU 312 A 2.52 4.50 GLU 314 A 4.83 4.50 GLU 332 A 4.78 4.50 GLU 341 A 4.84 4.50 GLU 387 A 4.43 4.50 GLU 388 A 10.04 4.50 GLU 434 A 5.64 4.50 C- 488 A 10.53 3.20 HIS 45 A 5.80 6.50 HIS 115 A 6.25 6.50 HIS 118 A 5.27 6.50 HIS 119 A 4.70 6.50 HIS 151 A 4.12 6.50 HIS 173 A 6.42 6.50 HIS 198 A 5.60 6.50 HIS 327 A 5.78 6.50 HIS 336 A 6.97 6.50 HIS 373 A 3.61 6.50 HIS 432 A 6.80 6.50 HIS 452 A 5.02 6.50 HIS 456 A 5.70 6.50 HIS 486 A -0.44 6.50 CYS 52 A 11.32 9.00 CYS 86 A 11.77 9.00 CYS 109 A 12.83 9.00 CYS 121 A 13.01 9.00 CYS 122 A 12.13 9.00 CYS 185 A 11.78 9.00 CYS 204 A 9.79 9.00 CYS 242 A 11.91 9.00 CYS 249 A 10.33 9.00 CYS 260 A 9.33 9.00 CYS 316 A 9.23 9.00 CYS 333 A 11.83 9.00 CYS 422 A 10.02 9.00 TYR 17 A 10.42 10.00 TYR 68 A 13.43 10.00 TYR 70 A 12.15 10.00 TYR 106 A 10.77 10.00 TYR 207 A 15.40 10.00 TYR 245 A 13.54 10.00 TYR 253 A 13.44 10.00 TYR 264 A 10.68 10.00 TYR 267 A 13.84 10.00 TYR 271 A 11.34 10.00 TYR 284 A 11.92 10.00 TYR 293 A 10.88 10.00 TYR 305 A 13.10 10.00 TYR 309 A 12.93 10.00 TYR 345 A 12.14 10.00 TYR 375 A 9.07 10.00 TYR 377 A 12.41 10.00 TYR 389 A 18.56 10.00 TYR 404 A 15.61 10.00 TYR 405 A 11.86 10.00 TYR 416 A 10.04 10.00 TYR 445 A 9.84 10.00 TYR 472 A 12.31 10.00 TYR 479 A 10.22 10.00 LYS 41 A 10.07 10.50 LYS 44 A 9.20 10.50 LYS 47 A 10.18 10.50 LYS 56 A 10.43 10.50 LYS 75 A 9.41 10.50 LYS 149 A 7.80 10.50 LYS 155 A 10.22 10.50 LYS 161 A 10.06 10.50 LYS 162 A 9.19 10.50 LYS 190 A 9.94 10.50 LYS 229 A 11.15 10.50 LYS 243 A 10.18 10.50 LYS 248 A 6.33 10.50 LYS 252 A 10.14 10.50 LYS 257 A 10.96 10.50 LYS 276 A 11.37 10.50 LYS 280 A 10.10 10.50 LYS 288 A 10.43 10.50 LYS 298 A 10.15 10.50 LYS 319 A 10.45 10.50 LYS 320 A 10.38 10.50 LYS 322 A 10.38 10.50 LYS 360 A 10.30 10.50 LYS 364 A 11.16 10.50 LYS 403 A 10.44 10.50 LYS 413 A 10.48 10.50 LYS 451 A 9.72 10.50 LYS 467 A 10.39 10.50 LYS 474 A 10.15 10.50 ARG 49 A 12.51 12.50 ARG 65 A 10.35 12.50 ARG 92 A 12.94 12.50 ARG 98 A 12.68 12.50 ARG 117 A 11.36 12.50 ARG 126 A 14.11 12.50 ARG 141 A 10.68 12.50 ARG 184 A 12.49 12.50 ARG 235 A 13.13 12.50 ARG 250 A 12.97 12.50 ARG 269 A 12.32 12.50 ARG 318 A 12.52 12.50 ARG 321 A 12.41 12.50 ARG 331 A 12.08 12.50 ARG 354 A 12.46 12.50 ARG 362 A 12.90 12.50 ARG 372 A 12.07 12.50 ARG 398 A 11.75 12.50 ARG 412 A 13.93 12.50 ARG 414 A 12.12 12.50 ARG 448 A 12.27 12.50 ARG 453 A 12.23 12.50 ARG 464 A 12.45 12.50 N+ 1 A 7.91 8.00 INFO:PROPKA information: -------------------------------------------------------------------------------------------------------- Free energy of folding (kcal/mol) as a function of pH (using neutral reference) 0.00 91.61 1.00 89.08 2.00 85.53 3.00 79.13 4.00 72.29 5.00 71.45 6.00 69.53 7.00 66.77 8.00 67.24 9.00 71.06 10.00 83.14 11.00 105.81 12.00 129.08 13.00 145.28 14.00 155.88 The pH of optimum stability is 7.3 for which the free energy is 66.7 kcal/mol at 298K Could not determine pH values where the free energy is within 80 % of minimum Could not determine the pH-range where the free energy is negative Protein charge of folded and unfolded state as a function of pH pH unfolded folded 0.00 66.99 65.46 0.10 66.99 65.38 0.20 66.99 65.30 0.30 66.99 65.23 0.40 66.98 65.16 0.50 66.98 65.11 0.60 66.98 65.05 0.70 66.97 64.99 0.80 66.96 64.94 0.90 66.95 64.88 1.00 66.94 64.81 1.10 66.92 64.74 1.20 66.90 64.65 1.30 66.88 64.55 1.40 66.85 64.42 1.50 66.81 64.28 1.60 66.76 64.10 1.70 66.70 63.89 1.80 66.62 63.65 1.90 66.53 63.35 2.00 66.41 63.02 2.10 66.26 62.62 2.20 66.07 62.17 2.30 65.84 61.66 2.40 65.55 61.09 2.50 65.19 60.44 2.60 64.76 59.73 2.70 64.22 58.93 2.80 63.57 58.05 2.90 62.79 57.08 3.00 61.86 56.01 3.10 60.76 54.84 3.20 59.47 53.55 3.30 57.98 52.15 3.40 56.29 50.63 3.50 54.39 49.01 3.60 52.31 47.29 3.70 50.06 45.49 3.80 47.68 43.63 3.90 45.20 41.71 4.00 42.65 39.77 4.10 40.09 37.81 4.20 37.55 35.86 4.30 35.07 33.93 4.40 32.67 32.03 4.50 30.40 30.17 4.60 28.26 28.34 4.70 26.29 26.57 4.80 24.49 24.86 4.90 22.86 23.20 5.00 21.41 21.62 5.10 20.12 20.10 5.20 18.98 18.65 5.30 17.96 17.28 5.40 17.05 15.98 5.50 16.22 14.75 5.60 15.44 13.59 5.70 14.69 12.50 5.80 13.96 11.47 5.90 13.21 10.50 6.00 12.44 9.60 6.10 11.65 8.77 6.20 10.82 7.99 6.30 9.95 7.27 6.40 9.07 6.61 6.50 8.19 6.00 6.60 7.31 5.44 6.70 6.46 4.92 6.80 5.65 4.44 6.90 4.89 4.01 7.00 4.20 3.60 7.10 3.56 3.23 7.20 2.99 2.88 7.30 2.47 2.56 7.40 2.00 2.25 7.50 1.56 1.95 7.60 1.14 1.67 7.70 0.73 1.39 7.80 0.31 1.11 7.90 -0.11 0.82 8.00 -0.57 0.54 8.10 -1.08 0.24 8.20 -1.63 -0.08 8.30 -2.26 -0.41 8.40 -2.97 -0.78 8.50 -3.77 -1.18 8.60 -4.67 -1.63 8.70 -5.69 -2.14 8.80 -6.82 -2.72 8.90 -8.07 -3.38 9.00 -9.44 -4.12 9.10 -10.94 -4.97 9.20 -12.56 -5.92 9.30 -14.32 -6.99 9.40 -16.21 -8.17 9.50 -18.26 -9.48 9.60 -20.46 -10.93 9.70 -22.83 -12.50 9.80 -25.35 -14.21 9.90 -28.03 -16.03 10.00 -30.84 -17.97 10.10 -33.76 -19.99 10.20 -36.73 -22.08 10.30 -39.72 -24.22 10.40 -42.68 -26.37 10.50 -45.56 -28.50 10.60 -48.31 -30.61 10.70 -50.89 -32.67 10.80 -53.28 -34.66 10.90 -55.46 -36.60 11.00 -57.43 -38.47 11.10 -59.19 -40.29 11.20 -60.77 -42.07 11.30 -62.19 -43.82 11.40 -63.48 -45.56 11.50 -64.68 -47.29 11.60 -65.82 -49.03 11.70 -66.93 -50.79 11.80 -68.05 -52.57 11.90 -69.19 -54.38 12.00 -70.39 -56.20 12.10 -71.64 -58.05 12.20 -72.95 -59.89 12.30 -74.32 -61.73 12.40 -75.72 -63.55 12.50 -77.13 -65.33 12.60 -78.53 -67.06 12.70 -79.87 -68.73 12.80 -81.14 -70.33 12.90 -82.30 -71.85 13.00 -83.36 -73.28 13.10 -84.29 -74.63 13.20 -85.10 -75.88 13.30 -85.79 -77.04 13.40 -86.38 -78.11 13.50 -86.87 -79.08 13.60 -87.28 -79.98 13.70 -87.61 -80.79 13.80 -87.88 -81.52 13.90 -88.10 -82.18 14.00 -88.28 -82.77 The pI is 8.18 (folded) and 7.87 (unfolded) -------------------------------------------------------------------------------------------------------- INFO:Applying pKa values at a pH of 7.00: INFO:Adding hydrogens to biomolecule. INFO:Debumping biomolecule (again). WARNING:WARNING: Unable to debump LEU A 326 WARNING:WARNING: Unable to debump ILE A 385 WARNING:WARNING: Unable to debump HIS A 486 WARNING:WARNING: Unable to debump PRO A 488 INFO:Optimizing hydrogen bonds INFO:Applying force field to biomolecule states. INFO:Applying custom naming scheme (amber). INFO:Regenerating headers. INFO:Regenerating PDB lines. WARNING:Ignoring 971 header lines in output. WARNING:Ignoring 2 missing lines in output. WARNING:Ignoring 971 header lines in output. WARNING:Ignoring 2 missing lines in output. (md_sim) ttgmod@LeCroissantNatur:~/3POV for MD sim$ grep "HID" 3POV_protonated.pdb ATOM 1738 N HID A 115 -4.619 -18.151 -7.278 1.00 0.91 N ATOM 1739 CA HID A 115 -4.176 -17.593 -6.009 1.00 0.91 C ATOM 1740 CG HID A 115 -4.304 -17.946 -3.500 1.00 0.91 C ATOM 1741 CB HID A 115 -4.555 -18.526 -4.858 1.00 0.91 C ATOM 1742 C HID A 115 -2.670 -17.342 -6.015 1.00 0.91 C ATOM 1743 O HID A 115 -2.179 -16.455 -5.318 1.00 0.91 O ATOM 1744 H HID A 115 -4.989 -19.115 -7.384 1.00 0.00 H ATOM 1745 HA HID A 115 -4.640 -16.710 -5.867 1.00 0.00 H ATOM 1746 HB2 HID A 115 -5.533 -18.753 -4.929 1.00 0.00 H ATOM 1747 HB3 HID A 115 -4.025 -19.378 -4.940 1.00 0.00 H ATOM 1748 ND1 HID A 115 -3.115 -18.121 -2.823 1.00 0.00 N ATOM 1749 NE2 HID A 115 -4.366 -16.929 -1.555 1.00 0.00 N ATOM 1750 CD2 HID A 115 -5.089 -17.193 -2.693 1.00 0.00 C ATOM 1751 CE1 HID A 115 -3.178 -17.500 -1.659 1.00 0.00 C ATOM 1752 HD1 HID A 115 -2.330 -18.638 -3.164 1.00 0.00 H ATOM 1753 HD2 HID A 115 -6.017 -16.888 -2.886 1.00 0.00 H ATOM 1754 HE1 HID A 115 -2.456 -17.467 -0.975 1.00 0.00 H ATOM 1813 N HID A 119 -0.602 -13.780 -6.004 1.00 0.21 N ATOM 1814 CA HID A 119 0.420 -13.519 -4.998 1.00 0.21 C ATOM 1815 CG HID A 119 1.778 -14.591 -3.147 1.00 0.21 C ATOM 1816 CB HID A 119 0.714 -14.777 -4.182 1.00 0.21 C ATOM 1817 C HID A 119 1.705 -12.946 -5.600 1.00 0.21 C ATOM 1818 O HID A 119 2.329 -12.063 -5.010 1.00 0.21 O ATOM 1819 H HID A 119 -0.947 -14.727 -6.241 1.00 0.00 H ATOM 1820 HA HID A 119 0.055 -12.842 -4.338 1.00 0.00 H ATOM 1821 HB2 HID A 119 -0.130 -15.072 -3.719 1.00 0.00 H ATOM 1822 HB3 HID A 119 1.006 -15.511 -4.807 1.00 0.00 H ATOM 1823 ND1 HID A 119 1.548 -13.947 -1.950 1.00 0.00 N ATOM 1824 NE2 HID A 119 3.606 -14.541 -1.932 1.00 0.00 N ATOM 1825 CD2 HID A 119 3.080 -14.960 -3.130 1.00 0.00 C ATOM 1826 CE1 HID A 119 2.661 -13.930 -1.240 1.00 0.00 C ATOM 1827 HD1 HID A 119 0.672 -13.555 -1.666 1.00 0.00 H ATOM 1828 HD2 HID A 119 3.568 -15.444 -3.851 1.00 0.00 H ATOM 1829 HE1 HID A 119 2.771 -13.525 -0.337 1.00 0.00 H ATOM 2672 N HID A 173 12.167 14.157 -33.185 1.00276.08 N ATOM 2673 CA HID A 173 12.365 15.350 -32.384 1.00276.08 C ATOM 2674 CG HID A 173 11.574 17.510 -33.592 1.00276.08 C ATOM 2675 CB HID A 173 11.284 16.448 -32.560 1.00276.08 C ATOM 2676 C HID A 173 12.436 15.102 -30.897 1.00276.08 C ATOM 2677 O HID A 173 11.815 15.841 -30.132 1.00276.08 O ATOM 2678 H HID A 173 11.282 13.847 -33.580 1.00 0.00 H ATOM 2679 HA HID A 173 13.243 15.788 -32.678 1.00 0.00 H ATOM 2680 HB2 HID A 173 10.409 16.000 -32.807 1.00 0.00 H ATOM 2681 HB3 HID A 173 11.146 16.907 -31.667 1.00 0.00 H ATOM 2682 ND1 HID A 173 12.151 18.728 -33.299 1.00 0.00 N ATOM 2683 NE2 HID A 173 11.763 18.720 -35.489 1.00 0.00 N ATOM 2684 CD2 HID A 173 11.343 17.522 -34.935 1.00 0.00 C ATOM 2685 CE1 HID A 173 12.240 19.410 -34.468 1.00 0.00 C ATOM 2686 HD1 HID A 173 12.444 19.051 -32.426 1.00 0.00 H ATOM 2687 HD2 HID A 173 10.922 16.762 -35.458 1.00 0.00 H ATOM 2688 HE1 HID A 173 12.630 20.344 -34.533 1.00 0.00 H ATOM 5280 N HID A 336 -24.774 5.532 -17.634 1.00 0.00 N ATOM 5281 CA HID A 336 -24.298 5.325 -16.268 1.00 0.00 C ATOM 5282 CG HID A 336 -24.577 2.812 -16.283 1.00 0.00 C ATOM 5283 CB HID A 336 -23.629 3.959 -16.146 1.00 0.00 C ATOM 5284 C HID A 336 -23.330 6.403 -15.781 1.00 0.00 C ATOM 5285 O HID A 336 -22.763 6.286 -14.694 1.00 0.00 O ATOM 5286 H HID A 336 -24.229 5.246 -18.477 1.00 0.00 H ATOM 5287 HA HID A 336 -25.104 5.323 -15.647 1.00 0.00 H ATOM 5288 HB2 HID A 336 -22.924 3.874 -16.859 1.00 0.00 H ATOM 5289 HB3 HID A 336 -23.181 3.893 -15.247 1.00 0.00 H ATOM 5290 ND1 HID A 336 -25.073 2.399 -17.501 1.00 0.00 N ATOM 5291 NE2 HID A 336 -25.933 1.108 -16.026 1.00 0.00 N ATOM 5292 CD2 HID A 336 -25.126 1.993 -15.356 1.00 0.00 C ATOM 5293 CE1 HID A 336 -25.885 1.374 -17.319 1.00 0.00 C ATOM 5294 HD1 HID A 336 -24.850 2.813 -18.384 1.00 0.00 H ATOM 5295 HD2 HID A 336 -24.974 2.026 -14.372 1.00 0.00 H ATOM 5296 HE1 HID A 336 -26.378 0.885 -18.032 1.00 0.00 H ATOM 5871 N HID A 373 -13.543 10.025 -24.010 1.00 0.00 N ATOM 5872 CA HID A 373 -12.219 10.590 -23.777 1.00 0.00 C ATOM 5873 CG HID A 373 -10.998 12.527 -22.676 1.00 0.00 C ATOM 5874 CB HID A 373 -12.313 11.848 -22.903 1.00 0.00 C ATOM 5875 C HID A 373 -11.298 9.555 -23.134 1.00 0.00 C ATOM 5876 O HID A 373 -11.752 8.688 -22.390 1.00 0.00 O ATOM 5877 H HID A 373 -14.319 10.081 -23.327 1.00 0.00 H ATOM 5878 HA HID A 373 -11.824 10.854 -24.663 1.00 0.00 H ATOM 5879 HB2 HID A 373 -12.937 12.503 -23.343 1.00 0.00 H ATOM 5880 HB3 HID A 373 -12.697 11.593 -22.009 1.00 0.00 H ATOM 5881 ND1 HID A 373 -10.184 12.232 -21.606 1.00 0.00 N ATOM 5882 NE2 HID A 373 -9.179 13.755 -22.729 1.00 0.00 N ATOM 5883 CD2 HID A 373 -10.359 13.490 -23.383 1.00 0.00 C ATOM 5884 CE1 HID A 373 -9.097 12.985 -21.660 1.00 0.00 C ATOM 5885 HD1 HID A 373 -10.383 11.554 -20.899 1.00 0.00 H ATOM 5886 HD2 HID A 373 -10.682 13.925 -24.218 1.00 0.00 H ATOM 5887 HE1 HID A 373 -8.347 12.973 -21.006 1.00 0.00 H ATOM 6791 N HID A 432 9.144 25.739 -7.437 1.00 1.23 N ATOM 6792 CA HID A 432 9.383 25.646 -8.871 1.00 1.23 C ATOM 6793 CG HID A 432 11.872 25.359 -8.489 1.00 1.23 C ATOM 6794 CB HID A 432 10.641 24.818 -9.147 1.00 1.23 C ATOM 6795 C HID A 432 8.186 25.091 -9.643 1.00 1.23 C ATOM 6796 O HID A 432 8.169 25.123 -10.875 1.00 1.23 O ATOM 6797 H HID A 432 9.213 24.932 -6.790 1.00 0.00 H ATOM 6798 HA HID A 432 9.579 26.577 -9.224 1.00 0.00 H ATOM 6799 HB2 HID A 432 10.493 23.879 -8.818 1.00 0.00 H ATOM 6800 HB3 HID A 432 10.800 24.788 -10.139 1.00 0.00 H ATOM 6801 ND1 HID A 432 12.397 24.823 -7.331 1.00 0.00 N ATOM 6802 NE2 HID A 432 13.663 26.466 -7.865 1.00 0.00 N ATOM 6803 CD2 HID A 432 12.675 26.399 -8.817 1.00 0.00 C ATOM 6804 CE1 HID A 432 13.472 25.503 -6.981 1.00 0.00 C ATOM 6805 HD1 HID A 432 12.018 24.040 -6.837 1.00 0.00 H ATOM 6806 HD2 HID A 432 12.570 27.004 -9.602 1.00 0.00 H ATOM 6807 HE1 HID A 432 14.043 25.323 -6.185 1.00 0.00 H ATOM 7121 N HID A 452 -16.581 -5.223 -20.410 1.00 1.15 N ATOM 7122 CA HID A 452 -16.167 -6.500 -20.992 1.00 1.15 C ATOM 7123 CG HID A 452 -17.410 -7.993 -19.366 1.00 1.15 C ATOM 7124 CB HID A 452 -17.237 -7.578 -20.790 1.00 1.15 C ATOM 7125 C HID A 452 -15.783 -6.417 -22.467 1.00 1.15 C ATOM 7126 O HID A 452 -14.706 -6.871 -22.860 1.00 1.15 O ATOM 7127 H HID A 452 -17.554 -5.014 -20.123 1.00 0.00 H ATOM 7128 HA HID A 452 -15.357 -6.836 -20.474 1.00 0.00 H ATOM 7129 HB2 HID A 452 -18.118 -7.230 -21.130 1.00 0.00 H ATOM 7130 HB3 HID A 452 -16.986 -8.389 -21.330 1.00 0.00 H ATOM 7131 ND1 HID A 452 -16.360 -8.037 -18.472 1.00 0.00 N ATOM 7132 NE2 HID A 452 -18.105 -8.658 -17.394 1.00 0.00 N ATOM 7133 CD2 HID A 452 -18.508 -8.382 -18.677 1.00 0.00 C ATOM 7134 CE1 HID A 452 -16.806 -8.436 -17.296 1.00 0.00 C ATOM 7135 HD1 HID A 452 -15.412 -7.802 -18.686 1.00 0.00 H ATOM 7136 HD2 HID A 452 -19.436 -8.456 -19.033 1.00 0.00 H ATOM 7137 HE1 HID A 452 -16.257 -8.552 -16.472 1.00 0.00 H ATOM 7200 N HID A 456 -12.105 -7.106 -24.004 1.00 1.74 N ATOM 7201 CA HID A 456 -11.924 -8.157 -25.004 1.00 1.74 C ATOM 7202 CG HID A 456 -13.344 -10.105 -24.215 1.00 1.74 C ATOM 7203 CB HID A 456 -13.208 -8.970 -25.183 1.00 1.74 C ATOM 7204 C HID A 456 -11.434 -7.637 -26.353 1.00 1.74 C ATOM 7205 O HID A 456 -10.676 -8.314 -27.043 1.00 1.74 O ATOM 7206 H HID A 456 -13.038 -6.802 -23.658 1.00 0.00 H ATOM 7207 HA HID A 456 -11.235 -8.816 -24.651 1.00 0.00 H ATOM 7208 HB2 HID A 456 -14.000 -8.360 -25.068 1.00 0.00 H ATOM 7209 HB3 HID A 456 -13.228 -9.347 -26.116 1.00 0.00 H ATOM 7210 ND1 HID A 456 -12.763 -11.337 -24.427 1.00 0.00 N ATOM 7211 NE2 HID A 456 -13.800 -11.470 -22.556 1.00 0.00 N ATOM 7212 CD2 HID A 456 -13.998 -10.196 -23.032 1.00 0.00 C ATOM 7213 CE1 HID A 456 -13.051 -12.137 -23.416 1.00 0.00 C ATOM 7214 HD1 HID A 456 -12.210 -11.583 -25.223 1.00 0.00 H ATOM 7215 HD2 HID A 456 -14.525 -9.476 -22.589 1.00 0.00 H ATOM 7216 HE1 HID A 456 -12.755 -13.083 -23.318 1.00 0.00 H ATOM 7684 N HID A 486 -7.803 -8.794 -17.024 1.00656.72 N ATOM 7685 CA HID A 486 -7.409 -7.582 -16.442 1.00656.72 C ATOM 7686 CG HID A 486 -5.179 -7.293 -14.165 1.00656.72 C ATOM 7687 CB HID A 486 -5.934 -7.008 -15.727 1.00656.72 C ATOM 7688 C HID A 486 -7.435 -6.667 -17.336 1.00656.72 C ATOM 7689 O HID A 486 -8.160 -6.552 -18.334 1.00656.72 O ATOM 7690 H HID A 486 -7.176 -9.559 -17.334 1.00 0.00 H ATOM 7691 HA HID A 486 -8.063 -7.415 -15.658 1.00 0.00 H ATOM 7692 HB2 HID A 486 -5.163 -7.234 -16.414 1.00 0.00 H ATOM 7693 HB3 HID A 486 -5.963 -5.953 -15.793 1.00 0.00 H ATOM 7694 ND1 HID A 486 -3.988 -6.779 -13.818 1.00 0.00 N ATOM 7695 NE2 HID A 486 -4.649 -7.806 -12.029 1.00 0.00 N ATOM 7696 CD2 HID A 486 -5.552 -7.826 -12.937 1.00 0.00 C ATOM 7697 CE1 HID A 486 -3.740 -7.147 -12.615 1.00 0.00 C ATOM 7698 HD1 HID A 486 -3.401 -6.208 -14.400 1.00 0.00 H ATOM 7699 HD2 HID A 486 -6.536 -8.211 -12.820 1.00 0.00 H ATOM 7700 HE1 HID A 486 -2.818 -6.909 -12.141 1.00 0.00 H (md_sim) ttgmod@LeCroissantNatur:~/3POV for MD sim$ grep "HIE" 3POV_protonated.pdb ATOM 654 N HIE A 45 14.634 -13.835 -27.275 1.00 0.08 N ATOM 655 CA HIE A 45 15.901 -14.419 -26.845 1.00 0.08 C ATOM 656 ND1 HIE A 45 18.133 -13.809 -24.276 1.00 0.08 N ATOM 657 CG HIE A 45 17.322 -14.805 -24.777 1.00 0.08 C ATOM 658 CB HIE A 45 15.952 -14.538 -25.321 1.00 0.08 C ATOM 659 NE2 HIE A 45 19.240 -15.635 -24.101 1.00 0.08 N ATOM 660 CD2 HIE A 45 18.029 -15.954 -24.666 1.00 0.08 C ATOM 661 CE1 HIE A 45 19.277 -14.333 -23.874 1.00 0.08 C ATOM 662 C HIE A 45 16.111 -15.788 -27.495 1.00 0.08 C ATOM 663 O HIE A 45 15.149 -16.481 -27.823 1.00 0.08 O ATOM 664 H HIE A 45 13.783 -13.815 -26.687 1.00 0.00 H ATOM 665 HA HIE A 45 16.648 -13.815 -27.140 1.00 0.00 H ATOM 666 HB2 HIE A 45 15.612 -13.682 -24.914 1.00 0.00 H ATOM 667 HB3 HIE A 45 15.346 -15.289 -25.031 1.00 0.00 H ATOM 668 HD2 HIE A 45 17.730 -16.863 -24.943 1.00 0.00 H ATOM 669 HE1 HIE A 45 20.038 -13.834 -23.471 1.00 0.00 H ATOM 670 HE2 HIE A 45 19.975 -16.283 -23.894 1.00 0.00 H ATOM 1796 N HIE A 118 -1.854 -14.333 -8.447 1.00 0.73 N ATOM 1797 CA HIE A 118 -2.265 -13.182 -7.663 1.00 0.73 C ATOM 1798 CG HIE A 118 -4.035 -12.444 -5.991 1.00 0.73 C ATOM 1799 CB HIE A 118 -3.543 -13.530 -6.896 1.00 0.73 C ATOM 1800 C HIE A 118 -1.163 -12.789 -6.692 1.00 0.73 C ATOM 1801 O HIE A 118 -0.818 -11.613 -6.576 1.00 0.73 O ATOM 1802 H HIE A 118 -2.414 -15.222 -8.491 1.00 0.00 H ATOM 1803 HA HIE A 118 -2.426 -12.410 -8.286 1.00 0.00 H ATOM 1804 HB2 HIE A 118 -4.273 -13.745 -7.558 1.00 0.00 H ATOM 1805 HB3 HIE A 118 -3.374 -14.354 -6.338 1.00 0.00 H ATOM 1806 ND1 HIE A 118 -3.523 -12.240 -4.727 1.00 0.00 N ATOM 1807 NE2 HIE A 118 -5.065 -10.777 -5.001 1.00 0.00 N ATOM 1808 CD2 HIE A 118 -5.015 -11.523 -6.153 1.00 0.00 C ATOM 1809 CE1 HIE A 118 -4.155 -11.230 -4.157 1.00 0.00 C ATOM 1810 HD2 HIE A 118 -5.593 -11.408 -6.956 1.00 0.00 H ATOM 1811 HE1 HIE A 118 -3.978 -10.871 -3.245 1.00 0.00 H ATOM 1812 HE2 HIE A 118 -5.689 -10.013 -4.829 1.00 0.00 H ATOM 2303 N HIE A 151 -6.942 2.792 -24.493 1.00 3.35 N ATOM 2304 CA HIE A 151 -7.837 3.446 -25.440 1.00 3.35 C ATOM 2305 ND1 HIE A 151 -10.219 5.208 -26.208 1.00 3.35 N ATOM 2306 CG HIE A 151 -8.936 5.658 -25.996 1.00 3.35 C ATOM 2307 CB HIE A 151 -7.957 4.935 -25.124 1.00 3.35 C ATOM 2308 NE2 HIE A 151 -10.025 7.028 -27.319 1.00 3.35 N ATOM 2309 CD2 HIE A 151 -8.821 6.813 -26.695 1.00 3.35 C ATOM 2310 CE1 HIE A 151 -10.851 6.046 -27.010 1.00 3.35 C ATOM 2311 C HIE A 151 -7.371 3.252 -26.876 1.00 3.35 C ATOM 2312 O HIE A 151 -8.167 2.968 -27.766 1.00 3.35 O ATOM 2313 H HIE A 151 -6.516 3.276 -23.679 1.00 0.00 H ATOM 2314 HA HIE A 151 -8.755 3.035 -25.347 1.00 0.00 H ATOM 2315 HB2 HIE A 151 -8.246 5.045 -24.166 1.00 0.00 H ATOM 2316 HB3 HIE A 151 -7.055 5.368 -25.237 1.00 0.00 H ATOM 2317 HD2 HIE A 151 -8.016 7.396 -26.747 1.00 0.00 H ATOM 2318 HE1 HIE A 151 -11.790 5.952 -27.329 1.00 0.00 H ATOM 2319 HE2 HIE A 151 -10.242 7.806 -27.912 1.00 0.00 H ATOM 3064 N HIE A 198 -8.882 14.447 2.328 1.00 0.00 N ATOM 3065 CA HIE A 198 -8.859 13.308 3.242 1.00 0.00 C ATOM 3066 ND1 HIE A 198 -9.336 12.329 0.025 1.00 0.00 N ATOM 3067 CG HIE A 198 -9.671 11.897 1.291 1.00 0.00 C ATOM 3068 CB HIE A 198 -8.736 11.999 2.456 1.00 0.00 C ATOM 3069 NE2 HIE A 198 -11.338 11.581 -0.102 1.00 0.00 N ATOM 3070 CD2 HIE A 198 -10.939 11.430 1.204 1.00 0.00 C ATOM 3071 CE1 HIE A 198 -10.351 12.126 -0.792 1.00 0.00 C ATOM 3072 C HIE A 198 -7.722 13.395 4.259 1.00 0.00 C ATOM 3073 O HIE A 198 -6.827 12.553 4.262 1.00 0.00 O ATOM 3074 H HIE A 198 -8.079 14.731 1.744 1.00 0.00 H ATOM 3075 HA HIE A 198 -9.735 13.290 3.750 1.00 0.00 H ATOM 3076 HB2 HIE A 198 -7.793 11.911 2.114 1.00 0.00 H ATOM 3077 HB3 HIE A 198 -8.920 11.228 3.077 1.00 0.00 H ATOM 3078 HD2 HIE A 198 -11.482 11.049 1.947 1.00 0.00 H ATOM 3079 HE1 HIE A 198 -10.374 12.347 -1.763 1.00 0.00 H ATOM 3080 HE2 HIE A 198 -12.231 11.318 -0.472 1.00 0.00 H ATOM 5123 N HIE A 327 -23.729 3.169 -31.881 1.00 0.00 N ATOM 5124 CA HIE A 327 -23.062 3.705 -30.698 1.00 0.00 C ATOM 5125 CG HIE A 327 -22.328 5.817 -31.900 1.00 0.00 C ATOM 5126 CB HIE A 327 -23.050 5.234 -30.726 1.00 0.00 C ATOM 5127 C HIE A 327 -23.701 3.242 -29.393 1.00 0.00 C ATOM 5128 O HIE A 327 -23.800 4.014 -28.439 1.00 0.00 O ATOM 5129 H HIE A 327 -24.754 3.212 -32.030 1.00 0.00 H ATOM 5130 HA HIE A 327 -22.098 3.389 -30.706 1.00 0.00 H ATOM 5131 HB2 HIE A 327 -24.000 5.569 -30.741 1.00 0.00 H ATOM 5132 HB3 HIE A 327 -22.610 5.572 -29.885 1.00 0.00 H ATOM 5133 ND1 HIE A 327 -22.890 6.775 -32.715 1.00 0.00 N ATOM 5134 NE2 HIE A 327 -20.926 6.398 -33.485 1.00 0.00 N ATOM 5135 CD2 HIE A 327 -21.088 5.583 -32.390 1.00 0.00 C ATOM 5136 CE1 HIE A 327 -22.026 7.107 -33.659 1.00 0.00 C ATOM 5137 HD2 HIE A 327 -20.418 4.942 -32.028 1.00 0.00 H ATOM 5138 HE1 HIE A 327 -22.179 7.777 -34.380 1.00 0.00 H ATOM 5139 HE2 HIE A 327 -20.105 6.446 -34.057 1.00 0.00 H (md_sim) ttgmod@LeCroissantNatur:~/3POV for MD sim$ pdb2pqr --ffout=AMBER --titration-state-method=propka --with-ph=7 -- pdb-output=PTR_protonated.pdb PTR_amberready.pdb PTR_protonated.pqr INFO:PDB2PQR v3.6.2: biomolecular structure conversion software. INFO:Please cite: Jurrus E, et al. Improvements to the APBS biomolecular solvation software suite. Protein Sci 27 112-128 (2018). INFO:Please cite: Dolinsky TJ, et al. PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res 35 W522-W525 (2007). INFO:Checking and transforming input arguments. INFO:Loading topology files. INFO:Loading molecule: PTR_amberready.pdb INFO:Setting up molecule. WARNING:Unable to find amino or nucleic acid definition for PTR. Parsing as new residue. WARNING:Unable to find amino or nucleic acid definition for MG. Parsing as new residue. WARNING:Unable to find amino or nucleic acid definition for MG. Parsing as new residue. INFO:Created biomolecule object with 490 residues and 3906 atoms. INFO:Setting termini states for biomolecule chains. INFO:Loading forcefield. INFO:Loading hydrogen topology definitions. INFO:This biomolecule is clean. No repair needed. INFO:Updating disulfide bridges. INFO:Debumping biomolecule. INFO:Assigning titration states with PROPKA. INFO: propka3.5.1 2026-04-22 ------------------------------------------------------------------------------- -- -- -- PROPKA: A PROTEIN PKA PREDICTOR -- -- -- -- VERSION 1.0, 04/25/2004, IOWA CITY -- -- BY HUI LI -- -- -- -- VERSION 2.0, 11/05/2007, IOWA CITY/COPENHAGEN -- -- BY DELPHINE C. BAS AND DAVID M. ROGERS -- -- -- -- VERSION 3.0, 01/06/2011, COPENHAGEN -- -- BY MATS H.M. OLSSON AND CHRESTEN R. SONDERGARD -- -- -- -- VERSION 3.1, 07/01/2011, COPENHAGEN -- -- BY CHRESTEN R. SONDERGARD AND MATS H.M. OLSSON -- -- -- -- VERSION 3.2, 06/17/2020, PLANET EARTH -- -- SEE ABOVE FOR AUTHORS -- -- -- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- References: Very Fast Empirical Prediction and Rationalization of Protein pKa Values. Hui Li, Andrew D. Robertson and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics. 61:704-721 (2005) Very Fast Prediction and Rationalization of pKa Values for Protein-Ligand Complexes. Delphine C. Bas, David M. Rogers and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics 73:765-783 (2008) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa predictions. Mats H.M. Olsson, Chresten R. Sondergard, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, 7(2):525-537 (2011) Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values. Chresten R. Sondergaard, Mats H.M. Olsson, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, (2011) ------------------------------------------------------------------------------- WARNING:Missing atoms or failed protonation for GLN 58 A (AMD) -- please check the structure WARNING:Group (AMD) for 444- CD 58-GLN (A) [ 0.404 -25.663 -30.458] C WARNING:Expected 3 interaction atoms for acids, found: WARNING: 445- NE2 58-GLN (A) [ 0.520 -25.898 -31.760] N WARNING:Expected 1 interaction atoms for bases, found: WARNING: 446- OE1 58-GLN (A) [ -0.628 -25.901 -29.830] O WARNING:Missing atoms or failed protonation for ARG 141 A (ARG) -- please check the structure WARNING:Group (ARG) for 1098- CZ 141-ARG (A) [ 2.598 3.487 -20.029] C WARNING:Expected 8 interaction atoms for acids, found: WARNING: 1099- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N WARNING: 1100- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N WARNING: 1097- NE 141-ARG (A) [ 2.973 2.201 -19.996] N WARNING: 0-HH11 141-ARG (A) [ 2.934 5.390 -19.400] H WARNING: 0-HH12 141-ARG (A) [ 4.064 4.192 -18.812] H WARNING: 0- HH2 141-ARG (A) [ 1.349 2.954 -21.253] H WARNING: 0- HE 141-ARG (A) [ 2.425 1.526 -20.510] H WARNING:Expected 3 interaction atoms for bases, found: WARNING: 1099- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N WARNING: 1100- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N WARNING: 1097- NE 141-ARG (A) [ 2.973 2.201 -19.996] N INFO:Found NAM group: 1982- N 253-PTR (A) [ -5.594 26.871 -18.818] N INFO:Found O2 group: 1985- O 253-PTR (A) [ -5.774 29.405 -16.310] O INFO:Found O3 group: 1993- OH 253-PTR (A) [ -11.811 25.473 -20.440] O INFO:Found OP group: 1994- O2P 253-PTR (A) [ -13.959 24.489 -20.296] O INFO:Found O3 group: 1995- O1P 253-PTR (A) [ -12.077 23.353 -19.418] O INFO:Found O3 group: 1996- O3P 253-PTR (A) [ -12.895 25.297 -18.342] O WARNING:His group does not seem to contain a ring Group (HIS) for 3886- CG 486-HIS (A) [ -5.334 -7.007 -14.074] C WARNING:Missing atoms or failed protonation for HIS 486 A (HIS) -- please check the structure WARNING:Group (HIS) for 3886- CG 486-HIS (A) [ -5.334 -7.007 -14.074] C WARNING:Expected 4 interaction atoms for acids, found: WARNING: 0- HD1 486-HIS (A) [ -3.361 -6.346 -14.385] H WARNING: 3888- ND1 486-HIS (A) [ -4.086 -6.637 -13.744] N WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3888- ND1 486-HIS (A) [ -4.086 -6.637 -13.744] N WARNING:Missing atoms or failed protonation for SER 487 A (BBN) -- please check the structure WARNING:Group (BBN) for 3891- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Expected 2 interaction atoms for acids, found: WARNING: 3891- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3891- N 487-SER (A) [ -6.452 -5.995 -16.840] N WARNING:Missing atoms or failed protonation for C- 488 A (COO) -- please check the structure WARNING:Group (COO) for 3904- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O WARNING:Expected 2 interaction atoms for acids, found: WARNING: 3904- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O WARNING:Expected 2 interaction atoms for bases, found: WARNING: 3904- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O INFO:Found ion group: 3905- MG 489-MG (A) [ -2.062 9.917 -13.712] M INFO:Found ion group: 3906- MG 490-MG (A) [ -2.190 14.899 -16.569] M INFO:Coupling map: INFO:Calculating pKas for Conformation container 1A with 4620 atoms and 1211 groups INFO:pKa determinants: --------- ----- ------ --------------------- -------------- -------------- -------------- DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC RESIDUE pKa BURIED REGULAR RE HYDROGEN BOND HYDROGEN BOND INTERACTION --------- ----- ------ --------- --------- -------------- -------------- -------------- ASP 11 A 2.55 28 % 1.18 360 0.00 0 -0.31 SER 14 A -0.04 LEU 12 A -0.17 LYS 47 A ASP 11 A -0.46 HIS 45 A -0.82 PHE 13 A -0.24 LYS 75 A ASP 11 A 0.00 XXX 0 X 0.00 XXX 0 X -0.41 HIS 45 A ASP 16 A 3.87 0 % 0.26 217 0.00 0 -0.01 SER 14 A -0.05 ASP 16 A -0.25 LYS 75 A ASP 16 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 11 A ASP 20 A 4.11 0 % 0.27 175 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 16 A ASP 20 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 23 A ASP 23 A 3.93 0 % 0.13 152 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ASP 28 A 4.92* 4 % 0.34 293 0.00 0 0.50 ASP 29 A 0.00 XXX 0 X 0.28 ASP 29 A ASP 29 A 3.62* 0 % 0.32 255 0.00 0 -0.50 ASP 28 A 0.00 XXX 0 X 0.00 XXX 0 X ASP 50 A 3.98 0 % 0.28 214 0.00 0 0.00 XXX 0 X -0.02 ASP 50 A -0.02 LYS 47 A ASP 50 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 49 A ASP 50 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 HIS 45 A ASP 84 A 3.05 5 % 0.36 296 0.00 0 -0.73 ARG 235 A 0.00 XXX 0 X -0.03 HIS 119 A ASP 84 A 0.00 XXX 0 X 0.00 XXX 0 X -0.36 ARG 235 A ASP 91 A 3.54 0 % 0.35 213 0.00 0 -0.28 ARG 92 A 0.00 XXX 0 X -0.32 ARG 92 A ASP 101 A 3.57 11 % 0.61 312 0.00 0 0.00 XXX 0 X -0.51 ASP 101 A -0.03 LYS 47 A ASP 101 A 0.00 XXX 0 X -0.31 SER 104 A 0.00 XXX 0 X ASP 138 A 5.64 70 % 1.52 478 0.33 0 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 141 A ASP 138 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 28 A ASP 142 A 4.30 97 % 3.39 553 1.19 0 -0.85 SER 38 A -0.58 SER 40 A -0.04 LYS 41 A ASP 142 A -0.85 SER 40 A -0.07 GLY 143 A -0.24 LYS 44 A ASP 142 A 0.00 XXX 0 X -0.67 SER 165 A -0.28 ARG 65 A ASP 142 A 0.00 XXX 0 X 0.00 XXX 0 X -0.52 LYS 149 A ASP 200 A 4.04 0 % 0.18 157 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 201 A ASP 206 A 4.08 23 % 0.56 346 0.09 0 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 126 A ASP 206 A 0.00 XXX 0 X 0.00 XXX 0 X -0.29 LYS 190 A ASP 223 A -0.55* 100 % 2.65 595 0.92 0 -1.13 GLU 246 A -0.76 ILE 247 A -4.07 MG MG A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.40 MG MG A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.61 LYS 190 A ASP 223 A 0.00 XXX 0 X 0.00 XXX 0 X -0.95 LYS 248 A ASP 231 A 3.66 0 % 0.45 208 0.00 0 -0.32 LYS 229 A 0.00 XXX 0 X 0.10 ASP 239 A ASP 231 A 0.00 XXX 0 X 0.00 XXX 0 X -0.37 LYS 229 A ASP 239 A 3.45 27 % 1.26 358 0.13 0 0.00 XXX 0 X -0.70 LYS 229 A -0.24 LYS 229 A ASP 239 A 0.00 XXX 0 X -0.79 ASN 241 A 0.00 XXX 0 X ASP 261 A 3.67 9 % 0.78 306 0.07 0 0.00 XXX 0 X -0.26 ILE 263 A 0.00 XXX 0 X ASP 261 A 0.00 XXX 0 X -0.72 TYR 264 A 0.00 XXX 0 X ASP 281 A 4.11 13 % 0.50 318 0.09 0 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 269 A ASP 281 A 0.00 XXX 0 X 0.00 XXX 0 X -0.11 LYS 280 A ASP 304 A 3.46 72 % 2.39 483 1.01 0 -0.06 ARG 250 A -0.64 TYR 305 A -0.97 ARG 250 A ASP 304 A -0.85 LYS 252 A 0.00 XXX 0 X -0.73 LYS 252 A ASP 304 A 0.00 XXX 0 X 0.00 XXX 0 X -0.50 HIS 373 A ASP 310 A 4.89* 0 % 0.43 248 0.00 0 0.78 GLU 312 A -0.14 GLN 311 A -0.17 LYS 276 A ASP 310 A 0.00 XXX 0 X -0.16 GLU 312 A -0.01 LYS 280 A ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 341 A ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X 0.35 GLU 312 A ASP 343 A 3.69 44 % 1.39 404 0.31 0 -0.02 ARG 362 A 0.00 XXX 0 X -0.03 LYS 243 A ASP 343 A -0.85 LYS 364 A 0.00 XXX 0 X -0.41 ARG 362 A ASP 343 A 0.00 XXX 0 X 0.00 XXX 0 X -0.49 LYS 364 A ASP 349 A 3.42 59 % 2.19 447 0.00 0 -0.85 LYS 257 A -0.77 GLN 351 A 0.42 ASP 418 A ASP 349 A 0.00 XXX 0 X 0.00 XXX 0 X -0.66 LYS 257 A ASP 349 A 0.00 XXX 0 X 0.00 XXX 0 X -0.72 ARG 412 A ASP 352 A 4.74 21 % 0.65 339 0.07 0 0.00 XXX 0 X 0.00 XXX 0 X -0.31 LYS 257 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 360 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 412 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 272 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 ASP 349 A ASP 352 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 418 A ASP 393 A 3.91 0 % 0.11 141 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ASP 418 A 2.17 45 % 1.89 406 0.25 0 -1.67 ARG 412 A -0.80 GLY 415 A -0.37 LYS 257 A ASP 418 A 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 414 A ASP 418 A 0.00 XXX 0 X 0.00 XXX 0 X -0.77 ARG 412 A ASP 427 A 3.82 7 % 0.40 302 0.04 0 -0.16 THR 195 A -0.25 ASP 427 A 0.00 XXX 0 X ASP 430 A 2.63 0 % 0.57 266 0.00 0 -0.01 ARG 184 A -0.59 HIS 432 A -0.30 ARG 184 A ASP 430 A -0.46 HIS 432 A 0.00 XXX 0 X -0.10 ARG 414 A ASP 430 A 0.00 XXX 0 X 0.00 XXX 0 X -0.29 HIS 432 A ASP 468 A 3.73 0 % 0.21 246 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.19 LYS 161 A ASP 468 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 464 A ASP 468 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 467 A ASP 476 A 3.10 7 % 0.45 302 0.03 0 -0.70 SER 478 A -0.45 SER 478 A -0.03 LYS 474 A GLU 4 A 4.94 0 % 0.34 234 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 28 A GLU 4 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 29 A GLU 15 A 4.60 0 % 0.21 273 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 47 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 75 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 ARG 98 A GLU 15 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 16 A GLU 78 A 4.83 0 % 0.23 223 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 20 A GLU 78 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 GLU 83 A GLU 83 A 3.86 0 % 0.22 272 0.00 0 -0.77 ASN 87 A 0.00 XXX 0 X -0.14 ARG 98 A GLU 83 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 84 A GLU 125 A 5.41 92 % 3.66 538 0.48 0 -1.42 ARG 126 A -0.83 GLY 208 A 0.02 ASP 206 A GLU 125 A 0.00 XXX 0 X 0.00 XXX 0 X -0.99 ARG 126 A GLU 186 A 2.37 76 % 1.66 493 0.78 0 0.00 XXX 0 X 0.00 XXX 0 X -3.00 MG MG A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -1.70 MG MG A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 LYS 190 A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X 0.98 ASP 223 A GLU 186 A 0.00 XXX 0 X 0.00 XXX 0 X -0.71 LYS 248 A GLU 187 A 5.79 52 % 0.99 426 0.41 0 0.00 XXX 0 X 0.00 XXX 0 X -0.32 LYS 190 A GLU 187 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 206 A GLU 187 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 ASP 427 A GLU 201 A 3.70 0 % 0.46 282 0.00 0 -0.72 HIS 198 A 0.00 XXX 0 X -0.17 LYS 243 A GLU 201 A 0.00 XXX 0 X 0.00 XXX 0 X -0.37 HIS 198 A GLU 233 A 4.80 0 % 0.27 201 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 229 A GLU 233 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 HIS 115 A GLU 233 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 231 A GLU 246 A 4.37* 100 % 3.07 638 0.81 0 -0.37 GLN 382 A 0.00 XXX 0 X -4.07 MG MG A GLU 246 A 1.13 ASP 223 A 0.00 XXX 0 X -0.52 MG MG A GLU 246 A -0.73 LYS 248 A 0.00 XXX 0 X -0.06 LYS 190 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X 0.59 GLU 186 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X 2.03 ASP 223 A GLU 246 A 0.00 XXX 0 X 0.00 XXX 0 X -2.02 LYS 248 A GLU 259 A 4.65 0 % 0.15 176 0.00 0 0.00 XXX 0 X -0.00 GLU 259 A -0.00 LYS 257 A GLU 272 A 4.55 0 % 0.29 256 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.23 LYS 360 A GLU 292 A 3.73 63 % 2.07 457 0.28 0 -0.85 SER 301 A -0.63 SER 301 A -0.08 ARG 318 A GLU 292 A -0.85 LYS 320 A 0.00 XXX 0 X -0.06 ARG 372 A GLU 292 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 304 A GLU 292 A 0.00 XXX 0 X 0.00 XXX 0 X -0.66 LYS 320 A GLU 302 A 3.89 35 % 0.77 379 0.17 0 -0.04 ARG 372 A 0.00 XXX 0 X -0.00 ARG 321 A GLU 302 A -0.13 LYS 155 A 0.00 XXX 0 X -0.45 ARG 372 A GLU 302 A 0.00 XXX 0 X 0.00 XXX 0 X -0.41 HIS 151 A GLU 302 A 0.00 XXX 0 X 0.00 XXX 0 X -0.51 LYS 155 A GLU 312 A 2.54* 6 % 0.72 299 0.01 0 -0.58 ASN 366 A 0.00 XXX 0 X -0.07 LYS 280 A GLU 312 A -0.85 LYS 276 A 0.00 XXX 0 X -0.41 LYS 276 A GLU 312 A -0.78 ASP 310 A 0.00 XXX 0 X 0.00 XXX 0 X GLU 314 A 4.83 0 % 0.41 225 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 280 A GLU 314 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 LYS 298 A GLU 332 A 4.78 6 % 0.44 299 0.02 0 0.00 XXX 0 X -0.03 ALA 450 A -0.01 ARG 453 A GLU 332 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 HIS 336 A GLU 332 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 HIS 452 A GLU 341 A 4.84 9 % 0.51 307 0.01 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 LYS 276 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 364 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 312 A GLU 341 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 343 A GLU 387 A 4.43 78 % 1.80 501 1.19 0 -0.73 LYS 451 A 0.00 XXX 0 X -0.42 ARG 398 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 ARG 448 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 HIS 452 A GLU 387 A 0.00 XXX 0 X 0.00 XXX 0 X -1.64 LYS 451 A GLU 388 A 10.04 100 % 5.66 618 0.87 0 -0.65 SER 212 A -0.47 GLN 214 A -0.08 ARG 117 A GLU 388 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 GLU 387 A GLU 434 A 5.65 39 % 1.45 390 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 184 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 412 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.28 LYS 413 A GLU 434 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 414 A C- 488 A 10.53 100 % 7.58 703 0.00 0 0.00 XXX 0 X -0.51 ILE 385 A -0.40 LYS 451 A C- 488 A 0.00 XXX 0 X -0.06 VAL 386 A 0.02 GLU 246 A C- 488 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 GLU 387 A C- 488 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 GLU 388 A HIS 45 A 5.80 33 % -1.35 374 0.00 0 0.46 ASP 11 A 0.00 XXX 0 X -0.22 LYS 47 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 49 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 50 A HIS 45 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 ASP 11 A HIS 115 A 6.25 5 % -0.26 296 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 92 A HIS 115 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 233 A HIS 118 A 5.27 74 % -1.55 489 0.00 0 0.00 XXX 0 X 0.52 TYR 389 A -0.20 HIS 115 A HIS 119 A 4.70 41 % -1.32 395 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 92 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.22 ARG 235 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 84 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 HIS 115 A HIS 119 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 HIS 118 A HIS 151 A 4.12 72 % -2.05 483 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.62 LYS 155 A HIS 151 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 ARG 372 A HIS 151 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 302 A HIS 173 A 6.42 0 % -0.08 83 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X HIS 198 A 5.60 52 % -1.75 428 0.00 0 0.72 GLU 201 A 0.00 XXX 0 X -0.22 LYS 243 A HIS 198 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 362 A HIS 198 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 GLU 201 A HIS 327 A 5.78 0 % -0.52 279 0.00 0 0.00 XXX 0 X 0.04 THR 324 A -0.01 ARG 321 A HIS 327 A 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 331 A HIS 327 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 ARG 372 A HIS 336 A 6.97 10 % -0.49 308 0.00 0 0.00 XXX 0 X 0.82 GLU 332 A 0.14 GLU 332 A HIS 373 A 3.57 82 % -2.68 511 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 MG MG A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 LYS 248 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.40 ARG 250 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 252 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 HIS 151 A HIS 373 A 0.00 XXX 0 X 0.00 XXX 0 X 0.50 ASP 304 A HIS 432 A 6.80 0 % -0.23 187 0.00 0 0.46 ASP 430 A 0.00 XXX 0 X -0.16 ARG 184 A HIS 432 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 414 A HIS 432 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 ASP 430 A HIS 452 A 5.02 41 % -1.06 395 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.29 ARG 448 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X -0.17 LYS 451 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 332 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 387 A HIS 452 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 HIS 456 A HIS 456 A 5.70 35 % -0.80 378 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X HIS 486 A -0.44 100 % -6.85 677 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 HIS 118 A CYS 52 A 11.32 55 % 2.34 435 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 49 A CYS 86 A 11.77 87 % 3.10 526 0.00 0 -0.42 SER 74 A 0.00 XXX 0 X -0.04 ARG 98 A CYS 86 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 GLU 83 A CYS 109 A 12.83 98 % 3.83 555 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X CYS 121 A 13.01 100 % 3.82 678 0.00 0 -0.18 TYR 389 A -0.03 CYS 121 A -0.21 ARG 65 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X -0.25 ARG 117 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 CYS 122 A CYS 121 A 0.00 XXX 0 X 0.00 XXX 0 X 0.34 GLU 388 A CYS 122 A 12.13 92 % 2.84 540 0.00 0 0.00 XXX 0 X -0.01 CYS 122 A -0.06 ARG 126 A CYS 122 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 235 A CYS 122 A 0.00 XXX 0 X 0.00 XXX 0 X 0.36 GLU 125 A CYS 185 A 11.78 42 % 2.17 399 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 MG MG A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X -0.11 ARG 184 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 186 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 CYS 249 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 430 A CYS 185 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 GLU 434 A CYS 204 A 9.79 68 % 2.31 473 0.00 0 -0.25 GLN 237 A -0.65 ASP 206 A -0.41 ARG 126 A CYS 204 A -0.66 TYR 207 A 0.00 XXX 0 X -0.09 LYS 190 A CYS 204 A 0.00 XXX 0 X 0.00 XXX 0 X 0.34 GLU 125 A CYS 204 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 ASP 206 A CYS 242 A 11.91 77 % 2.61 498 0.00 0 0.00 XXX 0 X -0.19 CYS 242 A -0.03 LYS 229 A CYS 242 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 CYS 204 A CYS 242 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 239 A CYS 249 A 10.32 79 % 3.01 502 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.59 MG MG A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -1.64 MG MG A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 LYS 248 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X -0.14 ARG 250 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 223 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 GLU 434 A CYS 249 A 0.00 XXX 0 X 0.00 XXX 0 X 0.69 GLU 186 A CYS 260 A 9.33 0 % 0.30 136 0.00 0 0.00 XXX 0 X -0.16 CYS 260 A 0.06 GLU 259 A CYS 260 A 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 261 A CYS 316 A 9.23 0 % 0.24 194 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 318 A CYS 316 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 314 A CYS 333 A 11.83 77 % 2.61 498 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.22 GLU 332 A CYS 422 A 10.02 42 % 1.73 398 0.00 0 -0.43 ARG 414 A 0.00 XXX 0 X -0.09 ARG 412 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X -0.45 ARG 414 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 349 A CYS 422 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 ASP 418 A TYR 17 A 10.42 0 % 0.11 146 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 15 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 16 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 20 A TYR 17 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 GLU 78 A TYR 68 A 13.43 100 % 4.00 643 0.00 0 0.00 XXX 0 X -0.01 PHE 39 A -1.07 ARG 65 A TYR 68 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 ASP 142 A TYR 70 A 12.15 46 % 1.64 411 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 15 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 CYS 86 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 98 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 101 A TYR 70 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 109 A TYR 106 A 10.77 68 % 2.16 472 0.00 0 -0.85 SER 60 A -0.84 SER 60 A 0.06 CYS 52 A TYR 106 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 109 A TYR 106 A 0.00 XXX 0 X 0.00 XXX 0 X 0.15 ASP 476 A TYR 207 A 15.40 89 % 2.93 531 0.00 0 -0.05 GLN 237 A 0.00 XXX 0 X 0.31 GLU 125 A TYR 207 A 0.66 CYS 204 A 0.00 XXX 0 X -0.18 ARG 126 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 206 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 239 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 0.60 CYS 242 A TYR 207 A 0.00 XXX 0 X 0.00 XXX 0 X 1.07 CYS 204 A TYR 245 A 13.54 78 % 2.66 500 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 201 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 343 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 362 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 TYR 345 A TYR 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.42 TYR 405 A TYR 264 A 10.68 14 % 0.69 320 0.00 0 -0.01 GLN 268 A 0.00 XXX 0 X 0.16 GLU 259 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 261 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 272 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 ASP 349 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 ASP 352 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 ARG 412 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 418 A TYR 264 A 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 257 A TYR 267 A 13.86 92 % 2.85 538 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 272 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 ASP 352 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X -0.54 ARG 412 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 418 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 TYR 264 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 271 A TYR 267 A 0.00 XXX 0 X 0.00 XXX 0 X 0.69 ASP 349 A TYR 271 A 11.34 34 % 1.37 377 0.00 0 0.00 XXX 0 X -0.74 ASP 349 A 0.14 GLU 272 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X 0.27 ASP 349 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 352 A TYR 271 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 412 A TYR 284 A 12.36 56 % 1.84 439 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.40 PTR O2P A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 292 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 314 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 316 A TYR 284 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 TYR 293 A TYR 293 A 10.88 0 % 0.53 275 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 310 A TYR 293 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 GLU 314 A TYR 305 A 13.21 100 % 3.82 656 0.00 0 -0.85 THR 408 A 0.00 XXX 0 X -0.10 MG MG A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X -0.66 ARG 250 A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 PTR O2P A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X 0.50 ASP 304 A TYR 305 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 TYR 375 A TYR 309 A 12.94 88 % 2.88 527 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 292 A TYR 309 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 CYS 333 A TYR 345 A 12.14 62 % 2.14 454 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.58 ARG 362 A TYR 345 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 TYR 405 A TYR 345 A 0.00 XXX 0 X 0.00 XXX 0 X 0.54 ASP 343 A TYR 375 A 9.02 81 % 2.32 507 0.00 0 -0.33 ARG 250 A 0.00 XXX 0 X -0.68 MG MG A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -2.05 MG MG A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 GLU 186 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 246 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 CYS 249 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 304 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 252 A TYR 375 A 0.00 XXX 0 X 0.00 XXX 0 X -1.09 ARG 250 A TYR 377 A 12.41 94 % 2.14 545 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.19 GLU 302 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X 0.33 CYS 333 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X -0.23 ARG 372 A TYR 377 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 453 A TYR 389 A 18.56 100 % 4.51 646 0.00 0 0.18 CYS 121 A -0.01 GLN 211 A 1.81 CYS 121 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.96 CYS 122 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.48 GLU 125 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 388 A TYR 389 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 C- 488 A TYR 404 A 15.61 100 % 3.92 622 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.55 CYS 242 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X -0.15 ARG 398 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.74 C- 488 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 TYR 207 A TYR 404 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 GLU 387 A TYR 405 A 11.86 55 % 1.49 434 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 343 A TYR 405 A 0.00 XXX 0 X 0.00 XXX 0 X 0.26 TYR 445 A TYR 416 A 10.04 0 % 0.04 104 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X TYR 445 A 9.84 34 % 0.93 376 0.00 0 -0.85 THR 340 A 0.00 XXX 0 X -0.02 LYS 364 A TYR 445 A 0.00 XXX 0 X 0.00 XXX 0 X -0.23 LYS 403 A TYR 472 A 12.31 51 % 2.56 424 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.45 ARG 49 A TYR 472 A 0.00 XXX 0 X 0.00 XXX 0 X 0.20 CYS 52 A TYR 479 A 10.22 20 % 0.46 338 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.24 ARG 117 A LYS 41 A 10.07 23 % -0.44 346 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 49 A LYS 41 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 142 A LYS 44 A 9.20 43 % -1.14 401 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 49 A LYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 142 A LYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X -0.30 LYS 41 A LYS 47 A 10.18 9 % -0.56 306 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.17 ASP 11 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 15 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 50 A LYS 47 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 101 A LYS 56 A 10.43 0 % -0.07 145 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X LYS 75 A 9.41 40 % -1.67 393 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 11 A LYS 75 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 15 A LYS 75 A 0.00 XXX 0 X 0.00 XXX 0 X 0.25 ASP 16 A LYS 149 A 7.80 88 % -2.28 528 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.73 ARG 141 A LYS 149 A 0.00 XXX 0 X 0.00 XXX 0 X -0.21 LYS 162 A LYS 149 A 0.00 XXX 0 X 0.00 XXX 0 X 0.52 ASP 142 A LYS 155 A 10.22 25 % -0.81 352 0.00 0 0.13 GLU 302 A 0.00 XXX 0 X -0.12 ARG 372 A LYS 155 A 0.00 XXX 0 X 0.00 XXX 0 X 0.51 GLU 302 A LYS 161 A 10.06 8 % -0.48 303 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.16 ARG 464 A LYS 161 A 0.00 XXX 0 X 0.00 XXX 0 X 0.19 ASP 468 A LYS 162 A 9.19 22 % -1.31 344 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 141 A LYS 190 A 9.94 67 % -1.73 469 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.34 MG MG A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 GLU 186 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.32 GLU 187 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 204 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 ASP 206 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 246 A LYS 190 A 0.00 XXX 0 X 0.00 XXX 0 X 0.61 ASP 223 A LYS 229 A 11.15 2 % -0.36 287 0.00 0 0.32 ASP 231 A 0.00 XXX 0 X 0.05 GLU 233 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 ASP 239 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 242 A LYS 229 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 ASP 231 A LYS 243 A 10.18 21 % -0.43 339 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 201 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 343 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 362 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 364 A LYS 243 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 403 A LYS 248 A 6.32* 100 % -2.85 573 0.00 0 0.73 GLU 246 A 0.00 XXX 0 X -4.07 MG MG A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -1.67 MG MG A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 141 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 CYS 249 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X -0.13 ARG 250 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.71 GLU 186 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 0.95 ASP 223 A LYS 248 A 0.00 XXX 0 X 0.00 XXX 0 X 2.02 GLU 246 A LYS 252 A 10.47 44 % -1.61 404 0.00 0 0.85 ASP 304 A 0.00 XXX 0 X -0.37 ARG 250 A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X 0.33 PTR O2P A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 TYR 375 A LYS 252 A 0.00 XXX 0 X 0.00 XXX 0 X 0.73 ASP 304 A LYS 257 A 10.96 43 % -1.54 401 0.00 0 0.85 ASP 349 A 0.00 XXX 0 X 0.00 GLU 259 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 352 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X -0.58 ARG 412 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.37 ASP 418 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.38 TYR 264 A LYS 257 A 0.00 XXX 0 X 0.00 XXX 0 X 0.66 ASP 349 A LYS 276 A 11.36 11 % -0.75 313 0.00 0 0.85 GLU 312 A 0.00 XXX 0 X 0.17 ASP 310 A LYS 276 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 GLU 341 A LYS 276 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 312 A LYS 280 A 10.07 8 % -0.68 305 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 281 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 310 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 GLU 312 A LYS 280 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 GLU 314 A LYS 288 A 10.39 0 % -0.07 136 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 252 A LYS 298 A 10.15 0 % -0.27 228 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 GLU 314 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 319 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 320 A LYS 298 A 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 322 A LYS 319 A 10.45 0 % -0.05 96 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X LYS 320 A 10.36 41 % -1.51 395 0.00 0 0.85 GLU 292 A 0.00 XXX 0 X -0.12 ARG 318 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 321 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 372 A LYS 320 A 0.00 XXX 0 X 0.00 XXX 0 X 0.66 GLU 292 A LYS 322 A 10.38 0 % -0.10 134 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 331 A LYS 360 A 10.30 3 % -0.45 290 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.23 GLU 272 A LYS 360 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 352 A LYS 364 A 11.16 12 % -0.60 314 0.00 0 0.85 ASP 343 A 0.00 XXX 0 X 0.10 GLU 341 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X -0.21 ARG 362 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 TYR 445 A LYS 364 A 0.00 XXX 0 X 0.00 XXX 0 X 0.49 ASP 343 A LYS 403 A 10.44 11 % -0.28 312 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 398 A LYS 403 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 TYR 445 A LYS 413 A 10.48 4 % -0.30 292 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.28 GLU 434 A LYS 451 A 9.72 100 % -3.36 593 0.00 0 0.73 GLU 387 A 0.00 XXX 0 X -0.19 ARG 398 A LYS 451 A 0.00 XXX 0 X 0.00 XXX 0 X 0.40 C- 488 A LYS 451 A 0.00 XXX 0 X 0.00 XXX 0 X 1.64 GLU 387 A LYS 467 A 10.39 0 % -0.11 208 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 464 A LYS 467 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 468 A LYS 474 A 10.15 0 % -0.38 170 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 476 A ARG 49 A 12.51 3 % -0.48 291 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 50 A ARG 49 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 52 A ARG 49 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 TYR 472 A ARG 65 A 10.35 100 % -3.72 720 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 1.07 TYR 68 A ARG 65 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 CYS 121 A ARG 65 A 0.00 XXX 0 X 0.00 XXX 0 X 0.28 ASP 142 A ARG 92 A 12.94 0 % -0.16 211 0.00 0 0.28 ASP 91 A 0.00 XXX 0 X 0.32 ASP 91 A ARG 98 A 12.68 0 % -0.12 235 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 15 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 TYR 70 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.14 GLU 83 A ARG 98 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 86 A ARG 117 A 11.36 66 % -1.71 465 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.25 CYS 121 A ARG 117 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 388 A ARG 117 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 TYR 479 A ARG 126 A 14.11 59 % -1.53 446 0.00 0 1.42 GLU 125 A 0.00 XXX 0 X 0.06 CYS 122 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 CYS 204 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 206 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.18 TYR 207 A ARG 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.99 GLU 125 A ARG 141 A 10.68 93 % -1.89 542 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 138 A ARG 184 A 12.49 0 % -0.44 248 0.00 0 0.01 ASP 430 A 0.00 XXX 0 X 0.11 CYS 185 A ARG 184 A 0.00 XXX 0 X 0.00 XXX 0 X 0.30 ASP 430 A ARG 184 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 434 A ARG 235 A 13.13 6 % -0.46 299 0.00 0 0.73 ASP 84 A 0.00 XXX 0 X 0.01 CYS 122 A ARG 235 A 0.00 XXX 0 X 0.00 XXX 0 X 0.36 ASP 84 A ARG 250 A 12.93 78 % -1.96 501 0.00 0 0.06 ASP 304 A 0.00 XXX 0 X -0.86 MG MG A ARG 250 A 0.33 TYR 375 A 0.00 XXX 0 X 0.14 CYS 249 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 PTR O2P A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.66 TYR 305 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 0.97 ASP 304 A ARG 250 A 0.00 XXX 0 X 0.00 XXX 0 X 1.09 TYR 375 A ARG 269 A 12.32 0 % -0.34 278 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.16 ASP 281 A ARG 318 A 12.52 0 % -0.12 232 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 292 A ARG 318 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 CYS 316 A ARG 321 A 12.41 0 % -0.09 167 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 302 A ARG 331 A 12.08 0 % -0.42 225 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ARG 354 A 12.46 0 % -0.04 102 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X ARG 362 A 12.90 22 % -0.68 343 0.00 0 0.02 ASP 343 A 0.00 XXX 0 X 0.07 TYR 245 A ARG 362 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 ASP 343 A ARG 362 A 0.00 XXX 0 X 0.00 XXX 0 X 0.58 TYR 345 A ARG 372 A 12.07 48 % -1.18 415 0.00 0 0.04 GLU 302 A 0.00 XXX 0 X 0.06 GLU 292 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 GLU 302 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X 0.23 TYR 377 A ARG 372 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 321 A ARG 398 A 11.75 29 % -1.29 362 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.42 GLU 387 A ARG 398 A 0.00 XXX 0 X 0.00 XXX 0 X 0.15 TYR 404 A ARG 398 A 0.00 XXX 0 X 0.00 XXX 0 X -0.02 ARG 448 A ARG 412 A 13.94 78 % -2.49 500 0.00 0 1.67 ASP 418 A 0.00 XXX 0 X 0.08 TYR 264 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.54 TYR 267 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 TYR 271 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 352 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 CYS 422 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 434 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.72 ASP 349 A ARG 412 A 0.00 XXX 0 X 0.00 XXX 0 X 0.77 ASP 418 A ARG 414 A 12.12 41 % -1.43 397 0.00 0 0.43 CYS 422 A 0.00 XXX 0 X 0.16 ASP 418 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 CYS 422 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 ASP 430 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 434 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 184 A ARG 414 A 0.00 XXX 0 X 0.00 XXX 0 X -0.07 ARG 412 A ARG 448 A 12.27 0 % -0.32 267 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.10 GLU 387 A ARG 453 A 12.23 1 % -0.29 283 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 332 A ARG 453 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 TYR 377 A ARG 464 A 12.45 0 % -0.13 215 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.08 ASP 468 A N+ 1 A 7.91 0 % -0.09 89 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X PTR O2P A 12.36 100 % 6.36 564 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 250 A PTR O2P A 0.00 XXX 0 X 0.00 XXX 0 X -0.33 LYS 252 A PTR O2P A 0.00 XXX 0 X 0.00 XXX 0 X 0.33 ASP 304 A Coupled residues (marked *) were detected.Please rerun PropKa with the --display-coupled-residues or -d option for detailed information. INFO:pKa summary: -------------------------------------------------------------------------------------------------------- SUMMARY OF THIS PREDICTION Group pKa model-pKa ligand atom-type ASP 11 A 2.55 3.80 ASP 16 A 3.87 3.80 ASP 20 A 4.11 3.80 ASP 23 A 3.93 3.80 ASP 28 A 4.92 3.80 ASP 29 A 3.62 3.80 ASP 50 A 3.98 3.80 ASP 84 A 3.05 3.80 ASP 91 A 3.54 3.80 ASP 101 A 3.57 3.80 ASP 138 A 5.64 3.80 ASP 142 A 4.30 3.80 ASP 200 A 4.04 3.80 ASP 206 A 4.08 3.80 ASP 223 A -0.55 3.80 ASP 231 A 3.66 3.80 ASP 239 A 3.45 3.80 ASP 261 A 3.67 3.80 ASP 281 A 4.11 3.80 ASP 304 A 3.46 3.80 ASP 310 A 4.89 3.80 ASP 343 A 3.69 3.80 ASP 349 A 3.42 3.80 ASP 352 A 4.74 3.80 ASP 393 A 3.91 3.80 ASP 418 A 2.17 3.80 ASP 427 A 3.82 3.80 ASP 430 A 2.63 3.80 ASP 468 A 3.73 3.80 ASP 476 A 3.10 3.80 GLU 4 A 4.94 4.50 GLU 15 A 4.60 4.50 GLU 78 A 4.83 4.50 GLU 83 A 3.86 4.50 GLU 125 A 5.41 4.50 GLU 186 A 2.37 4.50 GLU 187 A 5.79 4.50 GLU 201 A 3.70 4.50 GLU 233 A 4.80 4.50 GLU 246 A 4.37 4.50 GLU 259 A 4.65 4.50 GLU 272 A 4.55 4.50 GLU 292 A 3.73 4.50 GLU 302 A 3.89 4.50 GLU 312 A 2.54 4.50 GLU 314 A 4.83 4.50 GLU 332 A 4.78 4.50 GLU 341 A 4.84 4.50 GLU 387 A 4.43 4.50 GLU 388 A 10.04 4.50 GLU 434 A 5.65 4.50 C- 488 A 10.53 3.20 HIS 45 A 5.80 6.50 HIS 115 A 6.25 6.50 HIS 118 A 5.27 6.50 HIS 119 A 4.70 6.50 HIS 151 A 4.12 6.50 HIS 173 A 6.42 6.50 HIS 198 A 5.60 6.50 HIS 327 A 5.78 6.50 HIS 336 A 6.97 6.50 HIS 373 A 3.57 6.50 HIS 432 A 6.80 6.50 HIS 452 A 5.02 6.50 HIS 456 A 5.70 6.50 HIS 486 A -0.44 6.50 CYS 52 A 11.32 9.00 CYS 86 A 11.77 9.00 CYS 109 A 12.83 9.00 CYS 121 A 13.01 9.00 CYS 122 A 12.13 9.00 CYS 185 A 11.78 9.00 CYS 204 A 9.79 9.00 CYS 242 A 11.91 9.00 CYS 249 A 10.32 9.00 CYS 260 A 9.33 9.00 CYS 316 A 9.23 9.00 CYS 333 A 11.83 9.00 CYS 422 A 10.02 9.00 TYR 17 A 10.42 10.00 TYR 68 A 13.43 10.00 TYR 70 A 12.15 10.00 TYR 106 A 10.77 10.00 TYR 207 A 15.40 10.00 TYR 245 A 13.54 10.00 TYR 264 A 10.68 10.00 TYR 267 A 13.86 10.00 TYR 271 A 11.34 10.00 TYR 284 A 12.36 10.00 TYR 293 A 10.88 10.00 TYR 305 A 13.21 10.00 TYR 309 A 12.94 10.00 TYR 345 A 12.14 10.00 TYR 375 A 9.02 10.00 TYR 377 A 12.41 10.00 TYR 389 A 18.56 10.00 TYR 404 A 15.61 10.00 TYR 405 A 11.86 10.00 TYR 416 A 10.04 10.00 TYR 445 A 9.84 10.00 TYR 472 A 12.31 10.00 TYR 479 A 10.22 10.00 LYS 41 A 10.07 10.50 LYS 44 A 9.20 10.50 LYS 47 A 10.18 10.50 LYS 56 A 10.43 10.50 LYS 75 A 9.41 10.50 LYS 149 A 7.80 10.50 LYS 155 A 10.22 10.50 LYS 161 A 10.06 10.50 LYS 162 A 9.19 10.50 LYS 190 A 9.94 10.50 LYS 229 A 11.15 10.50 LYS 243 A 10.18 10.50 LYS 248 A 6.32 10.50 LYS 252 A 10.47 10.50 LYS 257 A 10.96 10.50 LYS 276 A 11.36 10.50 LYS 280 A 10.07 10.50 LYS 288 A 10.39 10.50 LYS 298 A 10.15 10.50 LYS 319 A 10.45 10.50 LYS 320 A 10.36 10.50 LYS 322 A 10.38 10.50 LYS 360 A 10.30 10.50 LYS 364 A 11.16 10.50 LYS 403 A 10.44 10.50 LYS 413 A 10.48 10.50 LYS 451 A 9.72 10.50 LYS 467 A 10.39 10.50 LYS 474 A 10.15 10.50 ARG 49 A 12.51 12.50 ARG 65 A 10.35 12.50 ARG 92 A 12.94 12.50 ARG 98 A 12.68 12.50 ARG 117 A 11.36 12.50 ARG 126 A 14.11 12.50 ARG 141 A 10.68 12.50 ARG 184 A 12.49 12.50 ARG 235 A 13.13 12.50 ARG 250 A 12.93 12.50 ARG 269 A 12.32 12.50 ARG 318 A 12.52 12.50 ARG 321 A 12.41 12.50 ARG 331 A 12.08 12.50 ARG 354 A 12.46 12.50 ARG 362 A 12.90 12.50 ARG 372 A 12.07 12.50 ARG 398 A 11.75 12.50 ARG 412 A 13.94 12.50 ARG 414 A 12.12 12.50 ARG 448 A 12.27 12.50 ARG 453 A 12.23 12.50 ARG 464 A 12.45 12.50 N+ 1 A 7.91 8.00 PTR O2P A 12.36 6.00 OP INFO:PROPKA information: -------------------------------------------------------------------------------------------------------- Free energy of folding (kcal/mol) as a function of pH (using neutral reference) 0.00 91.96 1.00 89.43 2.00 85.88 3.00 79.49 4.00 72.70 5.00 71.93 6.00 70.36 7.00 68.60 8.00 70.37 9.00 75.47 10.00 88.63 11.00 111.82 12.00 135.23 13.00 151.15 14.00 161.35 The pH of optimum stability is 6.9 for which the free energy is 68.6 kcal/mol at 298K Could not determine pH values where the free energy is within 80 % of minimum Could not determine the pH-range where the free energy is negative Protein charge of folded and unfolded state as a function of pH pH unfolded folded 0.00 66.99 65.46 0.10 66.99 65.38 0.20 66.99 65.30 0.30 66.99 65.23 0.40 66.98 65.16 0.50 66.98 65.10 0.60 66.98 65.05 0.70 66.97 64.99 0.80 66.96 64.94 0.90 66.95 64.88 1.00 66.94 64.81 1.10 66.92 64.74 1.20 66.90 64.65 1.30 66.88 64.55 1.40 66.85 64.42 1.50 66.81 64.28 1.60 66.76 64.10 1.70 66.70 63.89 1.80 66.62 63.65 1.90 66.53 63.36 2.00 66.41 63.02 2.10 66.26 62.62 2.20 66.07 62.17 2.30 65.84 61.67 2.40 65.55 61.09 2.50 65.19 60.45 2.60 64.76 59.73 2.70 64.22 58.94 2.80 63.57 58.06 2.90 62.79 57.10 3.00 61.86 56.03 3.10 60.76 54.86 3.20 59.47 53.57 3.30 57.98 52.17 3.40 56.29 50.66 3.50 54.39 49.04 3.60 52.31 47.33 3.70 50.06 45.53 3.80 47.67 43.66 3.90 45.19 41.74 4.00 42.64 39.80 4.10 40.08 37.84 4.20 37.54 35.89 4.30 35.05 33.96 4.40 32.65 32.05 4.50 30.37 30.19 4.60 28.23 28.36 4.70 26.24 26.59 4.80 24.43 24.87 4.90 22.79 23.21 5.00 21.32 21.62 5.10 20.01 20.10 5.20 18.84 18.66 5.30 17.80 17.28 5.40 16.85 15.98 5.50 15.98 14.75 5.60 15.16 13.59 5.70 14.36 12.49 5.80 13.57 11.46 5.90 12.77 10.50 6.00 11.94 9.60 6.10 11.09 8.76 6.20 10.20 7.98 6.30 9.29 7.26 6.40 8.36 6.60 6.50 7.43 5.99 6.60 6.51 5.43 6.70 5.62 4.91 6.80 4.78 4.44 6.90 4.00 4.00 7.00 3.29 3.60 7.10 2.64 3.22 7.20 2.05 2.88 7.30 1.52 2.55 7.40 1.04 2.25 7.50 0.59 1.95 7.60 0.17 1.66 7.70 -0.25 1.38 7.80 -0.66 1.10 7.90 -1.09 0.82 8.00 -1.55 0.53 8.10 -2.06 0.23 8.20 -2.61 -0.08 8.30 -3.23 -0.42 8.40 -3.94 -0.79 8.50 -4.73 -1.19 8.60 -5.63 -1.64 8.70 -6.64 -2.15 8.80 -7.76 -2.73 8.90 -8.99 -3.39 9.00 -10.35 -4.13 9.10 -11.83 -4.97 9.20 -13.42 -5.91 9.30 -15.15 -6.97 9.40 -17.01 -8.14 9.50 -19.02 -9.44 9.60 -21.17 -10.87 9.70 -23.49 -12.43 9.80 -25.97 -14.12 9.90 -28.59 -15.93 10.00 -31.34 -17.85 10.10 -34.20 -19.87 10.20 -37.12 -21.95 10.30 -40.06 -24.08 10.40 -42.97 -26.23 10.50 -45.80 -28.37 10.60 -48.51 -30.48 10.70 -51.06 -32.54 10.80 -53.42 -34.55 10.90 -55.57 -36.49 11.00 -57.52 -38.37 11.10 -59.26 -40.20 11.20 -60.83 -41.98 11.30 -62.23 -43.74 11.40 -63.52 -45.48 11.50 -64.71 -47.21 11.60 -65.84 -48.96 11.70 -66.95 -50.73 11.80 -68.06 -52.53 11.90 -69.20 -54.35 12.00 -70.40 -56.21 12.10 -71.65 -58.09 12.20 -72.96 -59.98 12.30 -74.32 -61.86 12.40 -75.72 -63.73 12.50 -77.14 -65.56 12.60 -78.53 -67.34 12.70 -79.87 -69.05 12.80 -81.14 -70.68 12.90 -82.31 -72.22 13.00 -83.36 -73.67 13.10 -84.29 -75.01 13.20 -85.10 -76.25 13.30 -85.80 -77.39 13.40 -86.38 -78.44 13.50 -86.87 -79.38 13.60 -87.28 -80.24 13.70 -87.61 -81.02 13.80 -87.88 -81.72 13.90 -88.10 -82.35 14.00 -88.28 -82.91 The pI is 8.17 (folded) and 7.64 (unfolded) -------------------------------------------------------------------------------------------------------- INFO:Applying pKa values at a pH of 7.00: WARNING:PDB2PQR could not identify the following residues and residue numbers as returned by PROPKA or PDB2PKA WARNING: PTR 253 A INFO:Adding hydrogens to biomolecule. INFO:Debumping biomolecule (again). WARNING:WARNING: Unable to debump LEU A 326 WARNING:WARNING: Unable to debump ILE A 385 WARNING:WARNING: Unable to debump HIS A 486 WARNING:WARNING: Unable to debump PRO A 488 INFO:Optimizing hydrogen bonds INFO:Applying force field to biomolecule states. INFO:Applying custom naming scheme (amber). INFO:Regenerating headers. INFO:Regenerating PDB lines. WARNING:Ignoring 1502 header lines in output. WARNING:Ignoring 18 missing lines in output. WARNING:Ignoring 1502 header lines in output. WARNING:Ignoring 18 missing lines in output. (md_sim) ttgmod@LeCroissantNatur:~/3POV for MD sim$ propka3 3POV_protonated.pdb Missing atoms or failed protonation for ARG 141 A (ARG) -- please check the structure Group (ARG) for 2153- CZ 141-ARG (A) [ 2.598 3.487 -20.029] C Expected 8 interaction atoms for acids, found: 2154- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N 2155- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N 2152- NE 141-ARG (A) [ 2.973 2.201 -19.996] N 0-HH11 141-ARG (A) [ 2.934 5.390 -19.400] H 0-HH12 141-ARG (A) [ 4.064 4.192 -18.812] H 0- HH2 141-ARG (A) [ 1.349 2.954 -21.253] H 0- HE 141-ARG (A) [ 2.425 1.526 -20.510] H Expected 3 interaction atoms for bases, found: 2154- NH1 141-ARG (A) [ 3.251 4.432 -19.360] N 2155- NH2 141-ARG (A) [ 1.518 3.807 -20.740] N 2152- NE 141-ARG (A) [ 2.973 2.201 -19.996] N Missing atoms or failed protonation for SER 487 A (BBN) -- please check the structure Group (BBN) for 7701- N 487-SER (A) [ -6.452 -5.995 -16.840] N Expected 2 interaction atoms for acids, found: 7701- N 487-SER (A) [ -6.452 -5.995 -16.840] N Expected 2 interaction atoms for bases, found: 7701- N 487-SER (A) [ -6.452 -5.995 -16.840] N Missing atoms or failed protonation for C- 488 A (COO) -- please check the structure Group (COO) for 7719- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O Expected 2 interaction atoms for acids, found: 7719- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O Expected 2 interaction atoms for bases, found: 7719- OXT 488-PRO (A) [ -6.952 -2.009 -13.382] O