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5re4_A.pka
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propka3.1 2020-07-30
-------------------------------------------------------------------------------------------------------
-- --
-- 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 --
-------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------------
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)
-------------------------------------------------------------------------------------------------------
--------- ----- ------ --------------------- -------------- -------------- --------------
DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC
RESIDUE pKa BURIED REGULAR RE HYDROGEN BOND HYDROGEN BOND INTERACTION
--------- ----- ------ --------- --------- -------------- -------------- --------------
ASP 33 A 3.55 9 % 0.60 307 0.00 0 -0.85 TYR 101 A 0.00 XXX 0 X 0.00 XXX 0 X
ASP 34 A 3.75 0 % 0.40 270 0.00 0 0.00 XXX 0 X -0.31 ASP 34 A -0.26 LYS 90 A
ASP 34 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 ASP 33 A
ASP 34 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 92 A
ASP 48 A 2.92 0 % 0.53 282 0.01 0 -0.53 THR 45 A -0.82 THR 45 A -0.07 LYS 61 A
ASP 56 A 4.04 0 % 0.30 165 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 60 A
ASP 92 A 3.32 0 % 0.44 236 0.00 0 -0.60 THR 93 A -0.13 ASP 92 A -0.19 ARG 76 A
ASP 153 A 3.91 0 % 0.20 273 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 LYS 102 A
ASP 153 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 298 A
ASP 153 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 155 A
ASP 155 A 2.79 0 % 0.54 234 0.00 0 -0.85 LYS 100 A -0.15 ASP 155 A -0.16 LYS 12 A
ASP 155 A 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 100 A
ASP 176 A 3.92 57 % 2.17 440 0.40 0 -0.75 ARG 105 A -0.01 ASP 176 A -0.45 ARG 105 A
ASP 176 A 0.00 XXX 0 X -0.53 GLU 178 A 0.00 XXX 0 X
ASP 176 A 0.00 XXX 0 X -0.07 GLY 179 A 0.00 XXX 0 X
ASP 176 A 0.00 XXX 0 X -0.64 ASN 180 A 0.00 XXX 0 X
ASP 187 A 3.85 74 % 3.17 489 0.68 0 -1.61 ARG 40 A -0.45 ASP 187 A -0.47 HIS 41 A
ASP 187 A -0.09 TYR 54 A 0.00 XXX 0 X -0.80 ARG 40 A
ASP 187 A -0.38 CYS 85 A 0.00 XXX 0 X 0.00 XXX 0 X
ASP 197 A 2.98 67 % 2.22 468 0.29 0 -0.83 ARG 131 A 0.00 XXX 0 X 0.36 GLU 290 A
ASP 197 A -0.85 LYS 137 A 0.00 XXX 0 X -1.02 ARG 131 A
ASP 197 A 0.00 XXX 0 X 0.00 XXX 0 X -0.99 LYS 137 A
ASP 216 A 4.45 42 % 1.04 400 0.33 0 0.00 XXX 0 X -0.70 LEU 282 A -0.03 ARG 217 A
ASP 216 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 LYS 137 B
ASP 229 A 2.10 0 % 0.38 269 0.00 0 -0.85 THR 225 A 0.00 XXX 0 X -0.38 LYS 269 A
ASP 229 A -0.85 LYS 269 A 0.00 XXX 0 X 0.00 XXX 0 X
ASP 245 A 4.03 0 % 0.18 180 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.10 HIS 246 A
ASP 245 A 0.00 XXX 0 X 0.00 XXX 0 X 0.15 ASP 248 A
ASP 248 A 3.63 0 % 0.38 197 0.00 0 -0.55 GLN 244 A 0.00 XXX 0 X 0.00 XXX 0 X
ASP 263 A 3.47 6 % 0.47 297 0.05 0 -0.85 THR 224 A 0.00 XXX 0 X 0.00 XXX 0 X
ASP 289 A 4.53 95 % 3.26 547 0.67 0 -1.35 ARG 131 A -0.81 ILE 200 A -0.25 LYS 5 A
ASP 289 A 0.00 XXX 0 X -0.10 ASP 289 A -0.45 LYS 137 A
ASP 289 A 0.00 XXX 0 X 0.00 XXX 0 X -0.09 ARG 4 B
ASP 289 A 0.00 XXX 0 X 0.00 XXX 0 X 0.39 ASP 197 A
ASP 289 A 0.00 XXX 0 X 0.00 XXX 0 X -1.48 ARG 131 A
ASP 289 A 0.00 XXX 0 X 0.00 XXX 0 X 0.93 GLU 290 A
ASP 295 A 3.77 100 % 3.37 586 0.63 0 -0.85 THR 111 A -0.85 THR 292 A -0.09 LYS 5 A
ASP 295 A -0.42 THR 292 A 0.00 XXX 0 X -1.11 ARG 298 A
ASP 295 A -0.72 ARG 298 A 0.00 XXX 0 X 0.00 XXX 0 X
GLU 14 A 6.08 100 % 3.37 587 0.00 0 -0.85 SER 10 A -0.03 SER 10 B -0.04 LYS 97 A
GLU 14 A 0.00 XXX 0 X -0.71 GLY 11 B -0.22 LYS 12 B
GLU 14 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 C- 304 B
GLU 47 A 3.44 0 % 0.26 163 0.00 0 -0.47 THR 45 A -0.37 GLU 47 A 0.10 ASP 48 A
GLU 47 A -0.58 SER 46 A 0.00 XXX 0 X 0.00 XXX 0 X
GLU 55 A 4.77 0 % 0.25 236 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 40 A
GLU 55 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 56 A
GLU 166 A 2.64 55 % 1.47 434 0.46 0 -1.60 HIS 172 A 0.00 XXX 0 X -0.64 HIS 172 A
GLU 166 A -0.85 N+ 1 B 0.00 XXX 0 X -0.70 N+ 1 B
GLU 178 A 4.96 0 % 0.24 272 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 88 A
GLU 178 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 105 A
GLU 178 A 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 176 A
GLU 240 A 4.78 37 % 1.03 385 0.09 0 -0.76 THR 198 A 0.00 XXX 0 X -0.06 ARG 131 A
GLU 240 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 197 A
GLU 240 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 HIS 246 A
GLU 240 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 289 A
GLU 270 A 4.61 6 % 0.54 297 0.02 0 -0.30 ASN 274 A 0.00 XXX 0 X -0.17 LYS 269 A
GLU 270 A 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 229 A
GLU 288 A 5.59 100 % 2.16 584 0.37 0 -0.51 SER 284 A 0.00 XXX 0 X -0.06 ARG 131 A
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 137 A
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X -0.26 ARG 4 B
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 5 B
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X 0.46 ASP 289 A
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 290 A
GLU 288 A 0.00 XXX 0 X 0.00 XXX 0 X -1.42 LYS 5 A
GLU 290 A 1.93 100 % 2.99 635 0.86 0 -0.38 ARG 131 A -0.01 ALA 129 A -1.27 LYS 5 A
GLU 290 A -0.75 ARG 4 B 0.00 XXX 0 X -1.35 ARG 131 A
GLU 290 A 0.00 XXX 0 X 0.00 XXX 0 X -0.62 LYS 137 A
GLU 290 A 0.00 XXX 0 X 0.00 XXX 0 X -2.03 ARG 4 B
C- 304 A 4.41 54 % 1.27 432 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 12 A
C- 304 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 298 A
C- 304 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 153 A
C- 304 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 155 A
HIS 41 A 4.43 100 % -2.49 596 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 40 A
HIS 41 A 0.00 XXX 0 X 0.00 XXX 0 X 0.47 ASP 187 A
HIS 64 A 6.26 0 % -0.24 203 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 LYS 61 A
HIS 80 A 5.61 26 % -0.89 353 0.00 0 0.00 XXX 0 X 0.01 LYS 61 A -0.01 HIS 64 A
HIS 163 A 0.46 100 % -3.90 656 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.20 N+ 1 B
HIS 163 A 0.00 XXX 0 X 0.00 XXX 0 X -0.27 HIS 41 A
HIS 163 A 0.00 XXX 0 X 0.00 XXX 0 X -0.46 HIS 164 A
HIS 163 A 0.00 XXX 0 X 0.00 XXX 0 X -1.21 HIS 172 A
HIS 164 A 1.82 100 % -3.57 641 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 ARG 40 A
HIS 164 A 0.00 XXX 0 X 0.00 XXX 0 X -0.93 HIS 41 A
HIS 172 A 4.96 100 % -3.40 566 0.00 0 1.60 GLU 166 A 0.04 ILE 136 A -0.53 N+ 1 B
HIS 172 A 0.00 XXX 0 X 0.22 SER 1 B -0.11 ARG 4 B
HIS 172 A 0.00 XXX 0 X 0.00 XXX 0 X 0.64 GLU 166 A
HIS 246 A 5.21 53 % -1.47 429 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 240 A
HIS 246 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 ASP 245 A
CYS 16 A 12.28 89 % 3.31 531 0.00 0 -0.01 ASN 95 A 0.00 XXX 0 X -0.02 LYS 12 A
CYS 16 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 97 A
CYS 16 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 33 A
CYS 22 A 10.63 56 % 2.25 438 0.00 0 -0.07 LYS 61 A -0.01 GLY 23 A -0.55 LYS 61 A
CYS 38 A 12.95 100 % 3.73 655 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.22 CYS 22 A
CYS 44 A 11.47 56 % 2.66 439 0.00 0 -0.59 TYR 54 A 0.00 XXX 0 X -0.12 ARG 40 A
CYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X -0.03 LYS 61 A
CYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 22 A
CYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X 0.30 ASP 48 A
CYS 44 A 0.00 XXX 0 X 0.00 XXX 0 X 0.21 ASP 187 A
CYS 85 A 11.79 65 % 2.26 463 0.00 0 -0.02 ARG 40 A 0.00 XXX 0 X -0.74 ARG 40 A
CYS 85 A 0.38 ASP 187 A 0.00 XXX 0 X 0.03 ASP 176 A
CYS 85 A 0.00 XXX 0 X 0.00 XXX 0 X 0.88 ASP 187 A
CYS 117 A 13.21 100 % 3.94 638 0.00 0 -0.03 SER 147 A 0.00 XXX 0 X 0.24 GLU 14 A
CYS 117 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 C- 304 B
CYS 128 A 12.21 100 % 4.17 676 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.29 LYS 5 A
CYS 128 A 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 131 A
CYS 128 A 0.00 XXX 0 X 0.00 XXX 0 X -1.60 ARG 4 B
CYS 128 A 0.00 XXX 0 X 0.00 XXX 0 X 0.94 GLU 290 A
CYS 145 A 11.70 100 % 2.78 611 0.00 0 0.00 XXX 0 X -0.18 CYS 145 A -0.01 N+ 1 B
CYS 145 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 166 A
CYS 156 A 9.67 7 % 0.75 301 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 12 A
CYS 156 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 100 A
CYS 156 A 0.00 XXX 0 X 0.00 XXX 0 X -0.24 LYS 102 A
CYS 156 A 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 153 A
CYS 156 A 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 155 A
CYS 160 A 13.20 100 % 4.14 615 0.00 0 0.00 XXX 0 X -0.11 CYS 160 A 0.13 CYS 128 A
CYS 160 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 176 A
CYS 265 A 12.41 87 % 3.40 526 0.00 0 0.00 XXX 0 X -0.03 CYS 265 A -0.00 LYS 269 A
CYS 265 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 263 A
CYS 300 A 11.60 81 % 2.79 507 0.00 0 -0.09 ASN 214 A 0.00 XXX 0 X -0.10 N+ 1 A
TYR 37 A 11.98 61 % 1.78 453 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 33 A
TYR 37 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 34 A
TYR 37 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 178 A
TYR 54 A 15.69 75 % 3.37 491 0.00 0 -0.01 ARG 40 A 0.00 XXX 0 X -0.47 ARG 40 A
TYR 54 A 0.59 CYS 44 A 0.00 XXX 0 X 0.82 CYS 44 A
TYR 54 A 0.09 ASP 187 A 0.00 XXX 0 X 0.05 ASP 48 A
TYR 54 A 0.00 XXX 0 X 0.00 XXX 0 X 0.26 CYS 85 A
TYR 54 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 145 A
TYR 54 A 0.00 XXX 0 X 0.00 XXX 0 X 0.98 ASP 187 A
TYR 101 A 12.98 33 % 1.11 374 0.00 0 0.85 ASP 33 A 0.00 XXX 0 X 0.07 CYS 16 A
TYR 101 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 34 A
TYR 101 A 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 37 A
TYR 101 A 0.00 XXX 0 X 0.00 XXX 0 X 0.46 ASP 33 A
TYR 118 A 12.33 81 % 2.97 509 0.00 0 -0.26 SER 144 A -0.84 LEU 141 A 0.18 CYS 117 A
TYR 118 A 0.00 XXX 0 X 0.00 XXX 0 X 0.19 CYS 145 A
TYR 118 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 GLU 166 A
TYR 118 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 300 B
TYR 126 A 16.32 100 % 5.01 655 0.00 0 0.00 XXX 0 X -0.79 SER 139 A 0.08 CYS 117 A
TYR 126 A 0.00 XXX 0 X 0.00 XXX 0 X 1.25 CYS 128 A
TYR 126 A 0.00 XXX 0 X 0.00 XXX 0 X -0.40 ARG 4 B
TYR 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.75 TYR 118 A
TYR 126 A 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 161 A
TYR 154 A 10.25 0 % 0.14 222 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.21 ASP 155 A
TYR 154 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 C- 304 A
TYR 154 A 0.00 XXX 0 X 0.00 XXX 0 X -0.08 LYS 12 A
TYR 154 A 0.00 XXX 0 X 0.00 XXX 0 X -0.12 LYS 100 A
TYR 161 A 15.15 100 % 4.41 677 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.37 CYS 128 A
TYR 161 A 0.00 XXX 0 X 0.00 XXX 0 X 0.26 CYS 145 A
TYR 161 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 160 A
TYR 161 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 TYR 182 A
TYR 182 A 14.19 80 % 3.48 506 0.00 0 0.00 XXX 0 X -0.73 ILE 106 A -0.36 ARG 105 A
TYR 182 A 0.00 XXX 0 X 0.00 XXX 0 X 1.24 CYS 160 A
TYR 182 A 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 178 A
TYR 182 A 0.00 XXX 0 X 0.00 XXX 0 X 0.51 ASP 176 A
TYR 209 A 12.90 68 % 3.03 472 0.00 0 -0.50 SER 254 A 0.00 XXX 0 X 0.10 ASP 263 A
TYR 209 A 0.00 XXX 0 X 0.00 XXX 0 X 0.27 CYS 265 A
TYR 237 A 9.83 0 % 0.45 248 0.00 0 -0.25 LYS 236 A 0.00 XXX 0 X 0.01 GLU 270 A
TYR 237 A 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 236 A
TYR 239 A 13.59 90 % 3.19 532 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 288 A
TYR 239 A 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 289 A
LYS 5 A 9.86 100 % -2.34 650 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.29 CYS 128 A
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X -0.10 ARG 131 A
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X 0.25 ASP 289 A
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 295 A
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X -1.37 ARG 4 B
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 GLU 288 B
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X -0.20 LYS 5 B
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X 1.42 GLU 288 A
LYS 5 A 0.00 XXX 0 X 0.00 XXX 0 X 1.27 GLU 290 A
LYS 12 A 10.28 42 % -0.75 398 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 CYS 16 A
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X 0.16 ASP 155 A
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 156 A
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X 0.10 C- 304 A
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X 0.22 GLU 14 B
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 100 A
LYS 12 A 0.00 XXX 0 X 0.00 XXX 0 X 0.08 TYR 154 A
LYS 61 A 10.67 17 % -0.55 330 0.00 0 0.07 CYS 22 A 0.00 XXX 0 X 0.55 CYS 22 A
LYS 61 A 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 44 A
LYS 61 A 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 48 A
LYS 88 A 9.99 16 % -0.55 325 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 178 A
LYS 90 A 10.59 0 % -0.18 188 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.26 ASP 34 A
LYS 97 A 10.15 30 % -0.39 365 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 14 A
LYS 97 A 0.00 XXX 0 X 0.00 XXX 0 X 0.06 CYS 16 A
LYS 97 A 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 12 B
LYS 100 A 11.66 0 % -0.25 155 0.00 0 0.85 ASP 155 A 0.00 XXX 0 X 0.06 CYS 156 A
LYS 100 A 0.00 XXX 0 X 0.00 XXX 0 X 0.12 TYR 154 A
LYS 100 A 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 155 A
LYS 102 A 10.71 0 % -0.12 192 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 153 A
LYS 102 A 0.00 XXX 0 X 0.00 XXX 0 X 0.24 CYS 156 A
LYS 137 A 10.63 84 % -1.60 517 0.00 0 0.85 ASP 197 A 0.00 XXX 0 X -0.91 ARG 131 A
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 288 A
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 289 A
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X -0.29 ARG 4 B
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X 0.00 ASP 216 B
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X 0.99 ASP 197 A
LYS 137 A 0.00 XXX 0 X 0.00 XXX 0 X 0.62 GLU 290 A
LYS 236 A 10.91 0 % -0.21 170 0.00 0 0.25 TYR 237 A 0.00 XXX 0 X 0.38 TYR 237 A
LYS 269 A 11.42 2 % -0.49 288 0.00 0 0.85 ASP 229 A 0.00 XXX 0 X 0.00 CYS 265 A
LYS 269 A 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 270 A
LYS 269 A 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 229 A
ARG 4 A 14.74 100 % -2.62 652 0.00 0 0.75 GLU 290 B 0.00 XXX 0 X 0.40 TYR 126 B
ARG 4 A 0.00 XXX 0 X 0.00 XXX 0 X 1.60 CYS 128 B
ARG 4 A 0.00 XXX 0 X 0.00 XXX 0 X 0.26 GLU 288 B
ARG 4 A 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 289 B
ARG 4 A 0.00 XXX 0 X 0.00 XXX 0 X -0.27 ARG 131 B
ARG 4 A 0.00 XXX 0 X 0.00 XXX 0 X 2.03 GLU 290 B
ARG 40 A 14.20 54 % -2.13 433 0.00 0 0.01 TYR 54 A 0.00 XXX 0 X 0.12 CYS 44 A
ARG 40 A 0.02 CYS 85 A 0.00 XXX 0 X 0.47 TYR 54 A
ARG 40 A 1.61 ASP 187 A 0.00 XXX 0 X 0.05 GLU 55 A
ARG 40 A 0.00 XXX 0 X 0.00 XXX 0 X 0.74 CYS 85 A
ARG 40 A 0.00 XXX 0 X 0.00 XXX 0 X 0.80 ASP 187 A
ARG 60 A 12.40 0 % -0.15 125 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 56 A
ARG 76 A 12.58 0 % -0.10 176 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.19 ASP 92 A
ARG 105 A 13.12 28 % -0.99 359 0.00 0 0.75 ASP 176 A 0.00 XXX 0 X 0.05 GLU 178 A
ARG 105 A 0.00 XXX 0 X 0.00 XXX 0 X 0.36 TYR 182 A
ARG 105 A 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 176 A
ARG 131 A 16.41 87 % -2.61 524 0.00 0 0.83 ASP 197 A 0.00 XXX 0 X 0.00 CYS 128 A
ARG 131 A 1.35 ASP 289 A 0.00 XXX 0 X 0.06 GLU 240 A
ARG 131 A 0.38 GLU 290 A 0.00 XXX 0 X 0.06 GLU 288 A
ARG 131 A 0.00 XXX 0 X 0.00 XXX 0 X 1.02 ASP 197 A
ARG 131 A 0.00 XXX 0 X 0.00 XXX 0 X 1.48 ASP 289 A
ARG 131 A 0.00 XXX 0 X 0.00 XXX 0 X 1.35 GLU 290 A
ARG 188 A 12.14 0 % -0.36 213 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 217 A 12.21 0 % -0.32 272 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 216 A
ARG 222 A 12.45 0 % -0.05 93 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 279 A 12.06 0 % -0.44 232 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 298 A 12.61 80 % -1.83 504 0.00 0 0.72 ASP 295 A 0.00 XXX 0 X 0.06 ASP 153 A
ARG 298 A 0.00 XXX 0 X 0.00 XXX 0 X 0.05 C- 304 A
ARG 298 A 0.00 XXX 0 X 0.00 XXX 0 X 1.11 ASP 295 A
N+ 1 A 7.78 57 % -1.88 442 0.00 0 0.85 GLU 166 B 0.00 XXX 0 X 0.10 CYS 300 A
N+ 1 A 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 145 B
N+ 1 A 0.00 XXX 0 X 0.00 XXX 0 X 0.70 GLU 166 B
ASP 33 B 3.55 9 % 0.60 307 0.00 0 -0.85 TYR 101 B 0.00 XXX 0 X 0.00 XXX 0 X
ASP 34 B 3.75 0 % 0.40 270 0.00 0 0.00 XXX 0 X -0.31 ASP 34 B -0.26 LYS 90 B
ASP 34 B 0.00 XXX 0 X 0.00 XXX 0 X 0.12 ASP 33 B
ASP 34 B 0.00 XXX 0 X 0.00 XXX 0 X 0.01 ASP 92 B
ASP 48 B 2.92 0 % 0.53 282 0.01 0 -0.53 THR 45 B -0.82 THR 45 B -0.07 LYS 61 B
ASP 56 B 4.04 0 % 0.30 165 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 60 B
ASP 92 B 3.32 0 % 0.44 236 0.00 0 -0.60 THR 93 B -0.13 ASP 92 B -0.19 ARG 76 B
ASP 153 B 3.91 0 % 0.20 273 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.09 LYS 102 B
ASP 153 B 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 298 B
ASP 153 B 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 155 B
ASP 155 B 2.79 0 % 0.54 234 0.00 0 -0.85 LYS 100 B -0.15 ASP 155 B -0.16 LYS 12 B
ASP 155 B 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 100 B
ASP 176 B 3.92 57 % 2.17 440 0.40 0 -0.75 ARG 105 B -0.01 ASP 176 B -0.45 ARG 105 B
ASP 176 B 0.00 XXX 0 X -0.53 GLU 178 B 0.00 XXX 0 X
ASP 176 B 0.00 XXX 0 X -0.07 GLY 179 B 0.00 XXX 0 X
ASP 176 B 0.00 XXX 0 X -0.64 ASN 180 B 0.00 XXX 0 X
ASP 187 B 3.85 74 % 3.17 489 0.68 0 -1.61 ARG 40 B -0.45 ASP 187 B -0.47 HIS 41 B
ASP 187 B -0.09 TYR 54 B 0.00 XXX 0 X -0.80 ARG 40 B
ASP 187 B -0.38 CYS 85 B 0.00 XXX 0 X 0.00 XXX 0 X
ASP 197 B 2.98 67 % 2.22 468 0.29 0 -0.83 ARG 131 B 0.00 XXX 0 X 0.36 GLU 290 B
ASP 197 B -0.85 LYS 137 B 0.00 XXX 0 X -1.02 ARG 131 B
ASP 197 B 0.00 XXX 0 X 0.00 XXX 0 X -0.99 LYS 137 B
ASP 216 B 4.45 42 % 1.04 400 0.33 0 0.00 XXX 0 X -0.70 LEU 282 B -0.00 LYS 137 A
ASP 216 B 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 217 B
ASP 229 B 2.10 0 % 0.38 269 0.00 0 -0.85 THR 225 B 0.00 XXX 0 X -0.38 LYS 269 B
ASP 229 B -0.85 LYS 269 B 0.00 XXX 0 X 0.00 XXX 0 X
ASP 245 B 4.03 0 % 0.18 180 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.10 HIS 246 B
ASP 245 B 0.00 XXX 0 X 0.00 XXX 0 X 0.15 ASP 248 B
ASP 248 B 3.63 0 % 0.38 197 0.00 0 -0.55 GLN 244 B 0.00 XXX 0 X 0.00 XXX 0 X
ASP 263 B 3.47 6 % 0.47 297 0.05 0 -0.85 THR 224 B 0.00 XXX 0 X 0.00 XXX 0 X
ASP 289 B 4.53 95 % 3.26 547 0.67 0 -1.35 ARG 131 B -0.81 ILE 200 B -0.09 ARG 4 A
ASP 289 B 0.00 XXX 0 X -0.10 ASP 289 B -0.25 LYS 5 B
ASP 289 B 0.00 XXX 0 X 0.00 XXX 0 X -0.45 LYS 137 B
ASP 289 B 0.00 XXX 0 X 0.00 XXX 0 X 0.39 ASP 197 B
ASP 289 B 0.00 XXX 0 X 0.00 XXX 0 X -1.48 ARG 131 B
ASP 289 B 0.00 XXX 0 X 0.00 XXX 0 X 0.93 GLU 290 B
ASP 295 B 3.77 100 % 3.37 586 0.63 0 -0.85 THR 111 B -0.85 THR 292 B -0.09 LYS 5 B
ASP 295 B -0.42 THR 292 B 0.00 XXX 0 X -1.11 ARG 298 B
ASP 295 B -0.72 ARG 298 B 0.00 XXX 0 X 0.00 XXX 0 X
GLU 14 B 7.07 100 % 3.37 587 0.00 0 -0.85 SER 10 B -0.03 SER 10 A -0.22 LYS 12 A
GLU 14 B 0.00 XXX 0 X -0.71 GLY 11 A -0.04 LYS 97 B
GLU 14 B 0.00 XXX 0 X 0.00 XXX 0 X 0.05 C- 304 A
GLU 14 B 0.00 XXX 0 X 0.00 XXX 0 X 0.99 GLU 14 A
GLU 47 B 3.44 0 % 0.26 163 0.00 0 -0.47 THR 45 B -0.37 GLU 47 B 0.10 ASP 48 B
GLU 47 B -0.58 SER 46 B 0.00 XXX 0 X 0.00 XXX 0 X
GLU 55 B 4.77 0 % 0.25 236 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 40 B
GLU 55 B 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 56 B
GLU 166 B 2.64 55 % 1.47 434 0.46 0 -0.85 N+ 1 A 0.00 XXX 0 X -0.70 N+ 1 A
GLU 166 B -1.60 HIS 172 B 0.00 XXX 0 X -0.64 HIS 172 B
GLU 178 B 4.96 0 % 0.24 272 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.04 LYS 88 B
GLU 178 B 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 105 B
GLU 178 B 0.00 XXX 0 X 0.00 XXX 0 X 0.31 ASP 176 B
GLU 240 B 4.78 37 % 1.03 385 0.09 0 -0.76 THR 198 B 0.00 XXX 0 X -0.06 ARG 131 B
GLU 240 B 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 197 B
GLU 240 B 0.00 XXX 0 X 0.00 XXX 0 X -0.08 HIS 246 B
GLU 240 B 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 289 B
GLU 270 B 4.61 6 % 0.54 297 0.02 0 -0.30 ASN 274 B 0.00 XXX 0 X -0.17 LYS 269 B
GLU 270 B 0.00 XXX 0 X 0.00 XXX 0 X 0.02 ASP 229 B
GLU 288 B 5.87 100 % 2.16 584 0.37 0 -0.51 SER 284 B 0.00 XXX 0 X -0.26 ARG 4 A
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 5 A
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X -0.06 ARG 131 B
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 137 B
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X 0.28 GLU 288 A
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X 0.46 ASP 289 B
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X 0.41 GLU 290 B
GLU 288 B 0.00 XXX 0 X 0.00 XXX 0 X -1.42 LYS 5 B
GLU 290 B 1.93 100 % 2.99 635 0.86 0 -0.75 ARG 4 A -0.01 ALA 129 B -2.03 ARG 4 A
GLU 290 B -0.38 ARG 131 B 0.00 XXX 0 X -1.27 LYS 5 B
GLU 290 B 0.00 XXX 0 X 0.00 XXX 0 X -1.35 ARG 131 B
GLU 290 B 0.00 XXX 0 X 0.00 XXX 0 X -0.62 LYS 137 B
C- 304 B 4.41 54 % 1.27 432 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.10 LYS 12 B
C- 304 B 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 298 B
C- 304 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 153 B
C- 304 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 155 B
HIS 41 B 4.43 100 % -2.49 596 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.05 ARG 40 B
HIS 41 B 0.00 XXX 0 X 0.00 XXX 0 X 0.47 ASP 187 B
HIS 64 B 6.26 0 % -0.24 203 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.00 LYS 61 B
HIS 80 B 5.61 26 % -0.89 353 0.00 0 0.00 XXX 0 X 0.01 LYS 61 B -0.01 HIS 64 B
HIS 163 B 0.46 100 % -3.90 656 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.20 N+ 1 A
HIS 163 B 0.00 XXX 0 X 0.00 XXX 0 X -0.27 HIS 41 B
HIS 163 B 0.00 XXX 0 X 0.00 XXX 0 X -0.46 HIS 164 B
HIS 163 B 0.00 XXX 0 X 0.00 XXX 0 X -1.21 HIS 172 B
HIS 164 B 1.82 100 % -3.57 641 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.18 ARG 40 B
HIS 164 B 0.00 XXX 0 X 0.00 XXX 0 X -0.93 HIS 41 B
HIS 172 B 4.96 100 % -3.40 566 0.00 0 1.60 GLU 166 B 0.22 SER 1 A -0.53 N+ 1 A
HIS 172 B 0.00 XXX 0 X 0.04 ILE 136 B -0.11 ARG 4 A
HIS 172 B 0.00 XXX 0 X 0.00 XXX 0 X 0.64 GLU 166 B
HIS 246 B 5.21 53 % -1.47 429 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.08 GLU 240 B
HIS 246 B 0.00 XXX 0 X 0.00 XXX 0 X 0.10 ASP 245 B
CYS 16 B 12.28 89 % 3.31 531 0.00 0 -0.01 ASN 95 B 0.00 XXX 0 X -0.02 LYS 12 B
CYS 16 B 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 97 B
CYS 16 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 33 B
CYS 22 B 10.63 56 % 2.25 438 0.00 0 -0.07 LYS 61 B -0.01 GLY 23 B -0.55 LYS 61 B
CYS 38 B 12.95 100 % 3.73 655 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.22 CYS 22 B
CYS 44 B 11.47 56 % 2.66 439 0.00 0 -0.59 TYR 54 B 0.00 XXX 0 X -0.12 ARG 40 B
CYS 44 B 0.00 XXX 0 X 0.00 XXX 0 X -0.03 LYS 61 B
CYS 44 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 22 B
CYS 44 B 0.00 XXX 0 X 0.00 XXX 0 X 0.30 ASP 48 B
CYS 44 B 0.00 XXX 0 X 0.00 XXX 0 X 0.21 ASP 187 B
CYS 85 B 11.79 65 % 2.26 463 0.00 0 -0.02 ARG 40 B 0.00 XXX 0 X -0.74 ARG 40 B
CYS 85 B 0.38 ASP 187 B 0.00 XXX 0 X 0.03 ASP 176 B
CYS 85 B 0.00 XXX 0 X 0.00 XXX 0 X 0.88 ASP 187 B
CYS 117 B 13.21 100 % 3.94 638 0.00 0 -0.03 SER 147 B 0.00 XXX 0 X 0.06 C- 304 A
CYS 117 B 0.00 XXX 0 X 0.00 XXX 0 X 0.24 GLU 14 B
CYS 128 B 12.21 100 % 4.17 676 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -1.60 ARG 4 A
CYS 128 B 0.00 XXX 0 X 0.00 XXX 0 X -0.29 LYS 5 B
CYS 128 B 0.00 XXX 0 X 0.00 XXX 0 X -0.00 ARG 131 B
CYS 128 B 0.00 XXX 0 X 0.00 XXX 0 X 0.94 GLU 290 B
CYS 145 B 11.70 100 % 2.78 611 0.00 0 0.00 XXX 0 X -0.18 CYS 145 B -0.01 N+ 1 A
CYS 145 B 0.00 XXX 0 X 0.00 XXX 0 X 0.11 GLU 166 B
CYS 156 B 9.67 7 % 0.75 301 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.01 LYS 12 B
CYS 156 B 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 100 B
CYS 156 B 0.00 XXX 0 X 0.00 XXX 0 X -0.24 LYS 102 B
CYS 156 B 0.00 XXX 0 X 0.00 XXX 0 X 0.11 ASP 153 B
CYS 156 B 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 155 B
CYS 160 B 13.20 100 % 4.14 615 0.00 0 0.00 XXX 0 X -0.11 CYS 160 B 0.13 CYS 128 B
CYS 160 B 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 176 B
CYS 265 B 12.41 87 % 3.40 526 0.00 0 0.00 XXX 0 X -0.03 CYS 265 B -0.00 LYS 269 B
CYS 265 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 ASP 263 B
CYS 300 B 11.60 81 % 2.79 507 0.00 0 -0.09 ASN 214 B 0.00 XXX 0 X -0.10 N+ 1 B
TYR 37 B 11.98 61 % 1.78 453 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.13 ASP 33 B
TYR 37 B 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 34 B
TYR 37 B 0.00 XXX 0 X 0.00 XXX 0 X 0.00 GLU 178 B
TYR 54 B 15.69 75 % 3.37 491 0.00 0 -0.01 ARG 40 B 0.00 XXX 0 X -0.47 ARG 40 B
TYR 54 B 0.59 CYS 44 B 0.00 XXX 0 X 0.82 CYS 44 B
TYR 54 B 0.09 ASP 187 B 0.00 XXX 0 X 0.05 ASP 48 B
TYR 54 B 0.00 XXX 0 X 0.00 XXX 0 X 0.26 CYS 85 B
TYR 54 B 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 145 B
TYR 54 B 0.00 XXX 0 X 0.00 XXX 0 X 0.98 ASP 187 B
TYR 101 B 12.98 33 % 1.11 374 0.00 0 0.85 ASP 33 B 0.00 XXX 0 X 0.07 CYS 16 B
TYR 101 B 0.00 XXX 0 X 0.00 XXX 0 X 0.05 ASP 34 B
TYR 101 B 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 37 B
TYR 101 B 0.00 XXX 0 X 0.00 XXX 0 X 0.46 ASP 33 B
TYR 118 B 12.33 81 % 2.97 509 0.00 0 -0.26 SER 144 B -0.84 LEU 141 B 0.01 CYS 300 A
TYR 118 B 0.00 XXX 0 X 0.00 XXX 0 X 0.18 CYS 117 B
TYR 118 B 0.00 XXX 0 X 0.00 XXX 0 X 0.19 CYS 145 B
TYR 118 B 0.00 XXX 0 X 0.00 XXX 0 X 0.07 GLU 166 B
TYR 126 B 16.32 100 % 5.01 655 0.00 0 0.00 XXX 0 X -0.79 SER 139 B -0.40 ARG 4 A
TYR 126 B 0.00 XXX 0 X 0.00 XXX 0 X 0.08 CYS 117 B
TYR 126 B 0.00 XXX 0 X 0.00 XXX 0 X 1.25 CYS 128 B
TYR 126 B 0.00 XXX 0 X 0.00 XXX 0 X 0.75 TYR 118 B
TYR 126 B 0.00 XXX 0 X 0.00 XXX 0 X 0.43 TYR 161 B
TYR 154 B 10.25 0 % 0.14 222 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.21 ASP 155 B
TYR 154 B 0.00 XXX 0 X 0.00 XXX 0 X 0.10 C- 304 B
TYR 154 B 0.00 XXX 0 X 0.00 XXX 0 X -0.08 LYS 12 B
TYR 154 B 0.00 XXX 0 X 0.00 XXX 0 X -0.12 LYS 100 B
TYR 161 B 15.15 100 % 4.41 677 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.37 CYS 128 B
TYR 161 B 0.00 XXX 0 X 0.00 XXX 0 X 0.26 CYS 145 B
TYR 161 B 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 160 B
TYR 161 B 0.00 XXX 0 X 0.00 XXX 0 X 0.08 TYR 182 B
TYR 182 B 14.19 80 % 3.48 506 0.00 0 0.00 XXX 0 X -0.73 ILE 106 B -0.36 ARG 105 B
TYR 182 B 0.00 XXX 0 X 0.00 XXX 0 X 1.24 CYS 160 B
TYR 182 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 178 B
TYR 182 B 0.00 XXX 0 X 0.00 XXX 0 X 0.51 ASP 176 B
TYR 209 B 12.90 68 % 3.03 472 0.00 0 -0.50 SER 254 B 0.00 XXX 0 X 0.10 ASP 263 B
TYR 209 B 0.00 XXX 0 X 0.00 XXX 0 X 0.27 CYS 265 B
TYR 237 B 9.83 0 % 0.45 248 0.00 0 -0.25 LYS 236 B 0.00 XXX 0 X 0.01 GLU 270 B
TYR 237 B 0.00 XXX 0 X 0.00 XXX 0 X -0.38 LYS 236 B
TYR 239 B 13.59 90 % 3.19 532 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.02 GLU 288 B
TYR 239 B 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 289 B
LYS 5 B 10.06 100 % -2.34 650 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -1.37 ARG 4 A
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 0.05 GLU 288 A
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 0.29 CYS 128 B
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X -0.10 ARG 131 B
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 0.25 ASP 289 B
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 295 B
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 1.42 GLU 288 B
LYS 5 B 0.00 XXX 0 X 0.00 XXX 0 X 1.27 GLU 290 B
LYS 12 B 10.28 42 % -0.75 398 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.22 GLU 14 A
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X 0.02 CYS 16 B
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X 0.16 ASP 155 B
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X 0.01 CYS 156 B
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X 0.10 C- 304 B
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X -0.06 LYS 100 B
LYS 12 B 0.00 XXX 0 X 0.00 XXX 0 X 0.08 TYR 154 B
LYS 61 B 10.67 17 % -0.55 330 0.00 0 0.07 CYS 22 B 0.00 XXX 0 X 0.55 CYS 22 B
LYS 61 B 0.00 XXX 0 X 0.00 XXX 0 X 0.03 CYS 44 B
LYS 61 B 0.00 XXX 0 X 0.00 XXX 0 X 0.07 ASP 48 B
LYS 88 B 9.99 16 % -0.55 325 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 178 B
LYS 90 B 10.59 0 % -0.18 188 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.26 ASP 34 B
LYS 97 B 10.15 30 % -0.39 365 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.04 GLU 14 B
LYS 97 B 0.00 XXX 0 X 0.00 XXX 0 X 0.06 CYS 16 B
LYS 97 B 0.00 XXX 0 X 0.00 XXX 0 X -0.05 LYS 12 A
LYS 100 B 11.66 0 % -0.25 155 0.00 0 0.85 ASP 155 B 0.00 XXX 0 X 0.06 CYS 156 B
LYS 100 B 0.00 XXX 0 X 0.00 XXX 0 X 0.12 TYR 154 B
LYS 100 B 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 155 B
LYS 102 B 10.71 0 % -0.12 192 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 153 B
LYS 102 B 0.00 XXX 0 X 0.00 XXX 0 X 0.24 CYS 156 B
LYS 137 B 10.63 84 % -1.60 517 0.00 0 0.85 ASP 197 B 0.00 XXX 0 X -0.29 ARG 4 A
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X 0.00 ASP 216 A
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X -0.91 ARG 131 B
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X 0.01 GLU 288 B
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 289 B
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X 0.99 ASP 197 B
LYS 137 B 0.00 XXX 0 X 0.00 XXX 0 X 0.62 GLU 290 B
LYS 236 B 10.91 0 % -0.21 170 0.00 0 0.25 TYR 237 B 0.00 XXX 0 X 0.38 TYR 237 B
LYS 269 B 11.42 2 % -0.49 288 0.00 0 0.85 ASP 229 B 0.00 XXX 0 X 0.00 CYS 265 B
LYS 269 B 0.00 XXX 0 X 0.00 XXX 0 X 0.17 GLU 270 B
LYS 269 B 0.00 XXX 0 X 0.00 XXX 0 X 0.38 ASP 229 B
ARG 4 B 14.74 100 % -2.62 652 0.00 0 0.75 GLU 290 A 0.00 XXX 0 X 0.40 TYR 126 A
ARG 4 B 0.00 XXX 0 X 0.00 XXX 0 X 1.60 CYS 128 A
ARG 4 B 0.00 XXX 0 X 0.00 XXX 0 X 0.26 GLU 288 A
ARG 4 B 0.00 XXX 0 X 0.00 XXX 0 X 0.09 ASP 289 A
ARG 4 B 0.00 XXX 0 X 0.00 XXX 0 X -0.27 ARG 131 A
ARG 4 B 0.00 XXX 0 X 0.00 XXX 0 X 2.03 GLU 290 A
ARG 40 B 14.20 54 % -2.13 433 0.00 0 0.01 TYR 54 B 0.00 XXX 0 X 0.12 CYS 44 B
ARG 40 B 0.02 CYS 85 B 0.00 XXX 0 X 0.47 TYR 54 B
ARG 40 B 1.61 ASP 187 B 0.00 XXX 0 X 0.05 GLU 55 B
ARG 40 B 0.00 XXX 0 X 0.00 XXX 0 X 0.74 CYS 85 B
ARG 40 B 0.00 XXX 0 X 0.00 XXX 0 X 0.80 ASP 187 B
ARG 60 B 12.40 0 % -0.15 125 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.06 ASP 56 B
ARG 76 B 12.58 0 % -0.10 176 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.19 ASP 92 B
ARG 105 B 13.12 28 % -0.99 359 0.00 0 0.75 ASP 176 B 0.00 XXX 0 X 0.05 GLU 178 B
ARG 105 B 0.00 XXX 0 X 0.00 XXX 0 X 0.36 TYR 182 B
ARG 105 B 0.00 XXX 0 X 0.00 XXX 0 X 0.45 ASP 176 B
ARG 131 B 16.41 87 % -2.61 524 0.00 0 0.83 ASP 197 B 0.00 XXX 0 X 0.00 CYS 128 B
ARG 131 B 1.35 ASP 289 B 0.00 XXX 0 X 0.06 GLU 240 B
ARG 131 B 0.38 GLU 290 B 0.00 XXX 0 X 0.06 GLU 288 B
ARG 131 B 0.00 XXX 0 X 0.00 XXX 0 X 1.02 ASP 197 B
ARG 131 B 0.00 XXX 0 X 0.00 XXX 0 X 1.48 ASP 289 B
ARG 131 B 0.00 XXX 0 X 0.00 XXX 0 X 1.35 GLU 290 B
ARG 188 B 12.14 0 % -0.36 213 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 217 B 12.21 0 % -0.32 272 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.03 ASP 216 B
ARG 222 B 12.45 0 % -0.05 93 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 279 B 12.06 0 % -0.44 232 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X 0.00 XXX 0 X
ARG 298 B 12.61 80 % -1.83 504 0.00 0 0.72 ASP 295 B 0.00 XXX 0 X 0.06 ASP 153 B
ARG 298 B 0.00 XXX 0 X 0.00 XXX 0 X 0.05 C- 304 B
ARG 298 B 0.00 XXX 0 X 0.00 XXX 0 X 1.11 ASP 295 B
N+ 1 B 7.78 57 % -1.88 442 0.00 0 0.85 GLU 166 A 0.00 XXX 0 X 0.01 CYS 145 A
N+ 1 B 0.00 XXX 0 X 0.00 XXX 0 X 0.10 CYS 300 B
N+ 1 B 0.00 XXX 0 X 0.00 XXX 0 X 0.70 GLU 166 A
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SUMMARY OF THIS PREDICTION
Group pKa model-pKa ligand atom-type
ASP 33 A 3.55 3.80
ASP 34 A 3.75 3.80
ASP 48 A 2.92 3.80
ASP 56 A 4.04 3.80
ASP 92 A 3.32 3.80
ASP 153 A 3.91 3.80
ASP 155 A 2.79 3.80
ASP 176 A 3.92 3.80
ASP 187 A 3.85 3.80
ASP 197 A 2.98 3.80
ASP 216 A 4.45 3.80
ASP 229 A 2.10 3.80
ASP 245 A 4.03 3.80
ASP 248 A 3.63 3.80
ASP 263 A 3.47 3.80
ASP 289 A 4.53 3.80
ASP 295 A 3.77 3.80
ASP 33 B 3.55 3.80
ASP 34 B 3.75 3.80
ASP 48 B 2.92 3.80
ASP 56 B 4.04 3.80
ASP 92 B 3.32 3.80
ASP 153 B 3.91 3.80
ASP 155 B 2.79 3.80
ASP 176 B 3.92 3.80
ASP 187 B 3.85 3.80
ASP 197 B 2.98 3.80
ASP 216 B 4.45 3.80
ASP 229 B 2.10 3.80
ASP 245 B 4.03 3.80
ASP 248 B 3.63 3.80
ASP 263 B 3.47 3.80
ASP 289 B 4.53 3.80
ASP 295 B 3.77 3.80
GLU 14 A 6.08 4.50
GLU 47 A 3.44 4.50
GLU 55 A 4.77 4.50
GLU 166 A 2.64 4.50
GLU 178 A 4.96 4.50
GLU 240 A 4.78 4.50
GLU 270 A 4.61 4.50
GLU 288 A 5.59 4.50
GLU 290 A 1.93 4.50
GLU 14 B 7.07 4.50
GLU 47 B 3.44 4.50
GLU 55 B 4.77 4.50
GLU 166 B 2.64 4.50
GLU 178 B 4.96 4.50
GLU 240 B 4.78 4.50
GLU 270 B 4.61 4.50
GLU 288 B 5.87 4.50
GLU 290 B 1.93 4.50
C- 304 A 4.41 3.20
C- 304 B 4.41 3.20
HIS 41 A 4.43 6.50
HIS 64 A 6.26 6.50
HIS 80 A 5.61 6.50
HIS 163 A 0.46 6.50
HIS 164 A 1.82 6.50
HIS 172 A 4.96 6.50
HIS 246 A 5.21 6.50
HIS 41 B 4.43 6.50
HIS 64 B 6.26 6.50
HIS 80 B 5.61 6.50
HIS 163 B 0.46 6.50
HIS 164 B 1.82 6.50
HIS 172 B 4.96 6.50
HIS 246 B 5.21 6.50
CYS 16 A 12.28 9.00
CYS 22 A 10.63 9.00
CYS 38 A 12.95 9.00
CYS 44 A 11.47 9.00
CYS 85 A 11.79 9.00
CYS 117 A 13.21 9.00
CYS 128 A 12.21 9.00
CYS 145 A 11.70 9.00
CYS 156 A 9.67 9.00
CYS 160 A 13.20 9.00
CYS 265 A 12.41 9.00
CYS 300 A 11.60 9.00
CYS 16 B 12.28 9.00
CYS 22 B 10.63 9.00
CYS 38 B 12.95 9.00
CYS 44 B 11.47 9.00
CYS 85 B 11.79 9.00
CYS 117 B 13.21 9.00
CYS 128 B 12.21 9.00
CYS 145 B 11.70 9.00
CYS 156 B 9.67 9.00
CYS 160 B 13.20 9.00
CYS 265 B 12.41 9.00
CYS 300 B 11.60 9.00
TYR 37 A 11.98 10.00
TYR 54 A 15.69 10.00
TYR 101 A 12.98 10.00
TYR 118 A 12.33 10.00
TYR 126 A 16.32 10.00
TYR 154 A 10.25 10.00
TYR 161 A 15.15 10.00
TYR 182 A 14.19 10.00
TYR 209 A 12.90 10.00
TYR 237 A 9.83 10.00
TYR 239 A 13.59 10.00
TYR 37 B 11.98 10.00
TYR 54 B 15.69 10.00
TYR 101 B 12.98 10.00
TYR 118 B 12.33 10.00
TYR 126 B 16.32 10.00
TYR 154 B 10.25 10.00
TYR 161 B 15.15 10.00
TYR 182 B 14.19 10.00
TYR 209 B 12.90 10.00
TYR 237 B 9.83 10.00
TYR 239 B 13.59 10.00
LYS 5 A 9.86 10.50
LYS 12 A 10.28 10.50
LYS 61 A 10.67 10.50
LYS 88 A 9.99 10.50
LYS 90 A 10.59 10.50
LYS 97 A 10.15 10.50
LYS 100 A 11.66 10.50
LYS 102 A 10.71 10.50
LYS 137 A 10.63 10.50
LYS 236 A 10.91 10.50
LYS 269 A 11.42 10.50
LYS 5 B 10.06 10.50
LYS 12 B 10.28 10.50
LYS 61 B 10.67 10.50
LYS 88 B 9.99 10.50
LYS 90 B 10.59 10.50
LYS 97 B 10.15 10.50
LYS 100 B 11.66 10.50
LYS 102 B 10.71 10.50
LYS 137 B 10.63 10.50
LYS 236 B 10.91 10.50
LYS 269 B 11.42 10.50
ARG 4 A 14.74 12.50
ARG 40 A 14.20 12.50
ARG 60 A 12.40 12.50
ARG 76 A 12.58 12.50
ARG 105 A 13.12 12.50
ARG 131 A 16.41 12.50
ARG 188 A 12.14 12.50
ARG 217 A 12.21 12.50
ARG 222 A 12.45 12.50
ARG 279 A 12.06 12.50
ARG 298 A 12.61 12.50
ARG 4 B 14.74 12.50
ARG 40 B 14.20 12.50
ARG 60 B 12.40 12.50
ARG 76 B 12.58 12.50
ARG 105 B 13.12 12.50
ARG 131 B 16.41 12.50
ARG 188 B 12.14 12.50
ARG 217 B 12.21 12.50
ARG 222 B 12.45 12.50
ARG 279 B 12.06 12.50
ARG 298 B 12.61 12.50
N+ 1 A 7.78 8.00
N+ 1 B 7.78 8.00
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Free energy of folding (kcal/mol) as a function of pH (using neutral reference)
0.00 86.55
1.00 84.72
2.00 79.44
3.00 67.70
4.00 53.99
5.00 46.83
6.00 39.36
7.00 33.49
8.00 33.24
9.00 41.94
10.00 70.63
11.00 116.97
12.00 163.07
13.00 197.13
14.00 220.62
The pH of optimum stability is 7.6 for which the free energy is 32.8 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 59.99 59.40
1.00 59.93 57.65
2.00 59.29 53.28
3.00 54.02 43.20
4.00 33.06 25.44
5.00 11.94 7.49
6.00 3.36 -2.70
7.00 -5.01 -7.02
8.00 -11.03 -9.24
9.00 -24.45 -11.49
10.00 -48.15 -19.35
11.00 -71.15 -34.37
12.00 -82.37 -52.95
13.00 -94.62 -73.50
14.00 -99.32 -85.65
The pI is 5.65 (folded) and 6.40 (unfolded)