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-- PROPKA: A PROTEIN PKA PREDICTOR --
-- VERSION 1.0, 04/25/2004, IOWA CITY --
-- BY HUI LI --
-- --
-- PROPKA PREDICTS PROTEIN PKA VALUES ACCORDING TO --
-- THE EMPIRICAL RULES PROPOSED BY --
-- HUI LI, ANDREW D. ROBERTSON AND JAN H. JENSEN --
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------- ----- ------ -------------------- ------------- ------------- -------------
DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC
RESIDUE pKa LOCATE MASSIVE LOCAL HYDROGEN BOND HYDROGEN BOND INTERACTION
------- ----- ------ --------- -------- ------------- ------------- -------------
ASP 2 4.08 SUFACE 0.00 200 0.28 4 0.00 000 0 0.00 000 0 0.00 000 0
ASP 13 3.78 SUFACE 0.00 355 0.28 4 0.00 000 0 -0.30 ASP 13 0.00 000 0
ASP 14 3.49 BURIED 2.23 623 0.63 9 -0.80 TYR 10 -0.45 PHE 16 -0.72 LYS 11
ASP 14 0.00 000 0 -1.20 MET 17 0.00 000 0
GLU 25 4.19 SUFACE 0.00 358 0.35 5 -0.66 ARG 21 0.00 000 0 0.00 000 0
ASP 27 4.17 BURIED 0.08 408 0.35 5 0.00 000 0 -0.11 ASP 27 0.04 ASP 267
ASP 33 2.48 SUFACE 0.00 280 0.28 4 -0.72 LYS 270 -0.85 ASP 33 0.00 000 0
ASP 33 0.00 000 0 -0.04 VAL 34 0.00 000 0
ASP 40 2.43 SUFACE 0.00 367 0.84 12 0.00 000 0 -1.02 TYR 12 0.00 000 0
ASP 40 0.00 000 0 -1.19 GLN 42 0.00 000 0
ASP 44 2.24 SUFACE 0.00 254 0.63 9 -0.05 SER 46 -0.73 SER 46 0.00 000 0
ASP 44 -0.80 LYS 47 -0.62 LYS 47 0.00 000 0
ASP 50 3.77 SUFACE 0.00 243 0.07 1 0.00 000 0 -0.10 ASP 50 0.00 000 0
ASP 53 3.28 SUFACE 0.00 320 0.28 4 -0.80 LYS 79 0.00 000 0 0.00 000 0
ASP 69 3.14 SUFACE 0.00 366 0.49 7 0.00 000 0 -1.15 ALA 71 0.00 000 0
GLU 78 4.19 SUFACE 0.00 276 0.49 7 -0.80 ARG 81 0.00 000 0 0.00 000 0
GLU 93 1.10 BURIED 1.05 505 0.35 5 -2.40 ARG 292 0.00 000 0 -2.40 ARG 292
ASP 100 3.53 SUFACE 0.00 254 0.56 8 -0.80 ARG 96 -0.03 ASP 100 0.00 000 0
ASP 103 3.74 SUFACE 0.00 248 0.07 1 0.00 000 0 -0.13 ASP 103 0.00 000 0
ASP 111 3.40 SUFACE 0.00 395 0.42 6 -0.68 LYS 113 -0.10 LYS 113 0.00 000 0
ASP 111 0.00 000 0 -0.04 GLU 114 0.00 000 0
GLU 114 3.93 SUFACE 0.00 394 0.56 8 0.00 000 0 -1.13 TYR 295 0.00 000 0
ASP 121 3.39 SUFACE 0.00 373 0.42 6 -0.80 GLU 165 -0.03 ASP 121 0.00 000 0
ASP 134 3.60 SUFACE 0.00 318 1.12 16 0.11 ASP 138 -0.05 ASN 136 0.00 000 0
ASP 134 0.02 GLU 205 -0.07 LYS 137 0.00 000 0
ASP 134 0.00 000 0 -0.43 ASP 138 0.00 000 0
ASP 134 0.00 000 0 -0.90 GLY 139 0.00 000 0
ASP 138 1.27 SUFACE 0.00 296 1.05 15 -0.80 ASN 136 -0.40 ASP 138 0.00 000 0
ASP 138 -0.33 GLN 140 -1.14 GLN 140 0.00 000 0
ASP 138 -0.80 GLN 142 0.00 000 0 0.00 000 0
ASP 138 -0.11 ASP 134 0.00 000 0 0.00 000 0
GLU 149 2.51 BURIED 1.43 543 0.56 8 -0.61 TRP 183 0.00 000 0 -0.14 LYS 11
GLU 149 -0.03 TYR 10 0.00 000 0 -2.40 LYS 92
GLU 149 -0.80 LYS 92 0.00 000 0 0.00 000 0
ASP 154 2.82 BURIED 2.56 656 0.49 7 -0.80 SER 112 0.00 000 0 -2.28 ARG 158
ASP 154 -0.25 THR 110 0.00 000 0 0.00 000 0
ASP 154 -0.44 TYR 295 0.00 000 0 0.00 000 0
ASP 154 -0.26 ARG 158 0.00 000 0 0.00 000 0
GLU 156 2.72 SUFACE 0.00 350 0.21 3 -0.80 LYS 147 -1.19 GLY 151 0.00 000 0
GLU 165 5.48 SUFACE 0.00 320 0.49 7 -0.31 LYS 169 0.00 000 0 0.00 000 0
GLU 165 0.80 ASP 121 0.00 000 0 0.00 000 0
ASP 168 3.28 SUFACE 0.00 223 0.35 5 -0.80 LYS 164 -0.07 ASP 168 0.00 000 0
GLU 174 3.91 SUFACE 0.00 281 0.21 3 -0.80 GLN 142 0.00 000 0 0.00 000 0
ASP 179 3.03 SUFACE 0.00 338 0.42 6 -0.35 LYS 191 -0.84 THR 180 0.00 000 0
ASP 184 2.59 SUFACE 0.00 384 0.49 7 0.00 000 0 -0.03 THR 185 0.00 000 0
ASP 184 0.00 000 0 -0.59 ALA 186 0.00 000 0
ASP 184 0.00 000 0 -1.07 GLN 187 0.00 000 0
ASP 190 3.84 SUFACE 0.00 253 0.07 1 0.00 000 0 -0.03 ASP 190 0.00 000 0
ASP 193 2.85 SUFACE 0.00 285 0.07 1 -0.22 SER 197 0.00 000 0 0.00 000 0
ASP 193 -0.80 HIS 225 0.00 000 0 0.00 000 0
GLU 205 3.35 BURIED 0.04 404 1.05 15 -0.02 ASP 134 -0.37 LEU 135 0.00 000 0
GLU 205 0.00 000 0 -0.90 ASN 136 0.00 000 0
GLU 205 0.00 000 0 -0.94 GLN 142 0.00 000 0
ASP 212 4.33 BURIED 2.56 656 1.12 16 -0.80 THR 253 -0.07 ASP 212 0.00 000 0
ASP 212 0.00 000 0 -0.15 VAL 235 0.00 000 0
ASP 212 0.00 000 0 -1.14 ALA 237 0.00 000 0
ASP 212 0.00 000 0 -0.99 LEU 238 0.00 000 0
GLU 220 4.57 SUFACE 0.00 304 0.07 1 0.00 000 0 0.00 000 0 0.00 000 0
ASP 236 6.78 BURIED 3.17 717 0.56 8 -0.54 ASN 256 -0.08 ASP 212 -1.24 ARG 158
ASP 236 -0.08 ARG 158 0.00 000 0 1.18 ASP 212
GLU 240 4.20 BURIED 0.09 409 0.21 3 -0.60 ASN 15 0.00 000 0 0.00 000 0
ASP 257 3.77 BURIED 0.62 462 0.56 8 0.00 000 0 -0.15 ASN 259 0.00 000 0
ASP 257 0.00 000 0 -1.06 ASN 260 0.00 000 0
ASP 267 3.70 BURIED 0.40 440 0.42 6 -0.80 TRP 284 -0.12 ASP 267 0.00 000 0
ASP 274 3.11 SUFACE 0.00 321 0.35 5 0.00 THR 3 -0.01 ASP 274 0.00 000 0
ASP 274 -0.67 LYS 270 0.00 000 0 0.00 000 0
ASP 274 -0.37 LYS 276 0.00 000 0 0.00 000 0
ASP 280 4.00 SUFACE 0.00 197 0.21 3 0.00 000 0 -0.01 GLY 281 0.00 000 0
ASP 287 3.87 SUFACE 0.00 234 0.07 1 0.00 000 0 0.00 000 0 0.00 000 0
ASP 299 1.54 SUFACE 0.00 392 0.84 12 -0.80 HIS 126 -0.08 LYS 300 0.00 000 0
ASP 299 -0.80 LYS 125 -1.03 ASP 301 0.00 000 0
ASP 299 0.00 000 0 -0.39 ASN 302 0.00 000 0
ASP 301 3.13 SUFACE 0.00 263 0.21 3 -0.80 LYS 125 -0.08 ASP 301 0.00 000 0
GLU 305 4.78 SUFACE 0.00 212 0.28 4 0.00 000 0 0.00 000 0 0.00 000 0
HIS 126 4.88 BURIED -0.39 439 -2.03 29 0.80 ASP 299 0.00 000 0 0.00 000 0
HIS 152 -0.06 BURIED -2.42 642 -2.87 41 0.00 000 0 0.00 000 0 -1.27 LYS 92
HIS 225 7.33 SUFACE 0.00 281 -0.07 1 0.80 ASP 193 0.10 ASP 193 0.00 000 0
TYR 10 17.36 BURIED 1.82 582 0.21 3 0.80 ASP 14 0.00 000 0 2.40 ASP 14
TYR 10 0.03 GLU 149 0.00 000 0 2.10 GLU 149
TYR 12 12.06 BURIED 0.28 428 0.14 2 0.00 000 0 0.00 000 0 1.35 GLU 25
TYR 12 0.00 000 0 0.00 000 0 0.29 ASP 40
TYR 102 10.33 BURIED 0.05 405 0.28 4 0.00 000 0 0.00 ASN 84 0.00 000 0
TYR 106 9.61 BURIED 0.24 424 0.00 0 0.00 000 0 -0.63 ALA 278 0.00 000 0
TYR 107 14.70 BURIED 2.77 677 0.35 5 0.00 000 0 -0.12 ASN 91 1.30 GLU 93
TYR 107 0.00 000 0 -0.39 THR 110 0.79 ASP 154
TYR 161 10.00 SUFACE 0.00 257 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
TYR 295 10.81 BURIED 2.26 626 0.28 4 0.44 ASP 154 0.00 000 0 2.40 ASP 154
TYR 295 -0.57 SER 115 0.00 000 0 -2.39 ARG 158
TYR 295 -0.80 THR 110 0.00 000 0 0.00 000 0
TYR 295 -0.80 ARG 158 0.00 000 0 0.00 000 0
N+ 1 7.93 SUFACE 0.00 168 -0.07 1 0.00 000 0 0.00 000 0 0.00 000 0
LYS 11 10.70 BURIED -0.59 459 -0.07 1 0.00 000 0 0.00 000 0 0.72 ASP 14
LYS 11 0.00 000 0 0.00 000 0 0.14 GLU 149
LYS 22 10.43 SUFACE 0.00 265 -0.07 1 0.00 000 0 0.00 000 0 0.00 000 0
LYS 29 10.29 SUFACE 0.00 156 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 47 10.29 SUFACE 0.00 201 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 58 10.50 SUFACE 0.00 200 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
LYS 61 9.38 SUFACE 0.00 321 -1.12 16 0.00 000 0 0.00 000 0 0.00 000 0
LYS 79 10.15 SUFACE 0.00 330 -0.35 5 0.00 000 0 0.00 000 0 0.00 000 0
LYS 92 10.04 BURIED -1.81 581 -1.05 15 0.00 000 0 0.00 000 0 2.40 GLU 149
LYS 97 10.50 SUFACE 0.00 129 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
LYS 104 10.01 SUFACE 0.00 321 -0.49 7 0.00 000 0 0.00 000 0 0.00 000 0
LYS 113 10.29 SUFACE 0.00 325 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 125 10.01 SUFACE 0.00 333 -0.49 7 0.00 000 0 0.00 000 0 0.00 000 0
LYS 137 10.50 SUFACE 0.00 113 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
LYS 147 10.29 SUFACE 0.00 368 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 164 10.29 SUFACE 0.00 216 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 169 10.36 SUFACE 0.00 232 -0.14 2 0.00 000 0 0.00 000 0 0.00 000 0
LYS 172 10.22 SUFACE 0.00 223 -0.28 4 0.00 000 0 0.00 000 0 0.00 000 0
LYS 189 10.36 SUFACE 0.00 270 -0.14 2 0.00 000 0 0.00 000 0 0.00 000 0
LYS 191 10.22 SUFACE 0.00 321 -0.28 4 0.00 000 0 0.00 000 0 0.00 000 0
LYS 203 10.15 SUFACE 0.00 275 -0.35 5 0.00 000 0 0.00 000 0 0.00 000 0
LYS 223 10.36 SUFACE 0.00 305 -0.14 2 0.00 000 0 0.00 000 0 0.00 000 0
LYS 227 10.36 SUFACE 0.00 349 -0.14 2 0.00 000 0 0.00 000 0 0.00 000 0
LYS 246 10.50 SUFACE 0.00 184 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
LYS 263 10.43 SUFACE 0.00 316 -0.07 1 0.00 000 0 0.00 000 0 0.00 000 0
LYS 270 10.01 SUFACE 0.00 330 -0.49 7 0.00 000 0 0.00 000 0 0.00 000 0
LYS 276 10.29 SUFACE 0.00 253 -0.21 3 0.00 000 0 0.00 000 0 0.00 000 0
LYS 285 10.15 SUFACE 0.00 190 -0.35 5 0.00 000 0 0.00 000 0 0.00 000 0
LYS 289 9.73 SUFACE 0.00 398 -0.77 11 0.00 000 0 0.00 000 0 0.00 000 0
LYS 300 10.15 SUFACE 0.00 257 -0.35 5 0.00 000 0 0.00 000 0 0.00 000 0
LYS 308 10.50 SUFACE 0.00 159 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
LYS 309 10.50 SUFACE 0.00 95 0.00 0 0.00 000 0 0.00 000 0 0.00 000 0
ARG 4 12.22 SUFACE 0.00 239 -0.28 4 0.00 000 0 0.00 000 0 0.00 000 0
ARG 21 11.52 SUFACE 0.00 344 -0.98 14 0.00 000 0 0.00 000 0 0.00 000 0
ARG 81 11.66 SUFACE 0.00 271 -0.84 12 0.00 000 0 0.00 000 0 0.00 000 0
ARG 96 11.59 SUFACE 0.00 307 -0.91 13 0.00 000 0 0.00 000 0 0.00 000 0
ARG 158 14.01 BURIED -2.93 693 -1.47 21 0.00 000 0 0.00 000 0 2.28 ASP 154
ARG 158 0.00 000 0 0.00 000 0 1.24 ASP 236
ARG 158 0.00 000 0 0.00 000 0 2.39 TYR 295
ARG 292 14.00 BURIED -0.41 441 -0.49 7 0.00 000 0 0.00 000 0 2.40 GLU 93
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SUMMARY OF THIS PREDICTION
ASP 2 4.08
ASP 13 3.78
ASP 14 3.49
ASP 27 4.17
ASP 33 2.48
ASP 40 2.43
ASP 44 2.24
ASP 50 3.77
ASP 53 3.28
ASP 69 3.14
ASP 100 3.53
ASP 103 3.74
ASP 111 3.40
ASP 121 3.39
ASP 134 3.60
ASP 138 1.27
ASP 154 2.82
ASP 168 3.28
ASP 179 3.03
ASP 184 2.59
ASP 190 3.84
ASP 193 2.85
ASP 212 4.33
ASP 236 6.78
ASP 257 3.77
ASP 267 3.70
ASP 274 3.11
ASP 280 4.00
ASP 287 3.87
ASP 299 1.54
ASP 301 3.13
GLU 25 4.19
GLU 78 4.19
GLU 93 1.10
GLU 114 3.93
GLU 149 2.51
GLU 156 2.72
GLU 165 5.48
GLU 174 3.91
GLU 205 3.35
GLU 220 4.57
GLU 240 4.20
GLU 305 4.78
HIS 126 4.88
HIS 152 -0.06
HIS 225 7.33
TYR 10 17.36
TYR 12 12.06
TYR 102 10.33
TYR 106 9.61
TYR 107 14.70
TYR 161 10.00
TYR 295 10.81
N+ 1 7.93
LYS 11 10.70
LYS 22 10.43
LYS 29 10.29
LYS 47 10.29
LYS 58 10.50
LYS 61 9.38
LYS 79 10.15
LYS 92 10.04
LYS 97 10.50
LYS 104 10.01
LYS 113 10.29
LYS 125 10.01
LYS 137 10.50
LYS 147 10.29
LYS 164 10.29
LYS 169 10.36
LYS 172 10.22
LYS 189 10.36
LYS 191 10.22
LYS 203 10.15
LYS 223 10.36
LYS 227 10.36
LYS 246 10.50
LYS 263 10.43
LYS 270 10.01
LYS 276 10.29
LYS 285 10.15
LYS 289 9.73
LYS 300 10.15
LYS 308 10.50
LYS 309 10.50
ARG 4 12.22
ARG 21 11.52
ARG 81 11.66
ARG 96 11.59
ARG 158 14.01
ARG 292 14.00
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