| Chain sequence(s) |
A: LPNITILATGGTIAGGGDSATKSNYTAGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDDVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDVSKTVAKWTSTSMPWAAAKDGKLPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKTVFDTLATAAKNGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY
C: LPNITILATGGTIAGGGDSATKSNYTAGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDDVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDVSKTVAKWTSTSMPWAAAKDGKLPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKTVFDTLATAAKNGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY B: LPNITILATGGTIAGGGDSATKSNYTAGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDDVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDVSKTVAKWTSTSMPWAAAKDGKLPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKTVFDTLATAAKNGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY D: LPNITILATGGTIAGGGDSATKSNYTAGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDDVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDVSKTVAKWTSTSMPWAAAKDGKLPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKTVFDTLATAAKNGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY input PDB |
| Selected Chain(s) | A,B,C,D |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a2ca6b964466e39/tmp/folded.pdb (00:16:44)
[INFO] Main: Simulation completed successfully. (00:33:44)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | L | A | 0.5900 | |
| 2 | P | A | -0.0287 | |
| 3 | N | A | -1.0742 | |
| 4 | I | A | 0.0000 | |
| 5 | T | A | -1.5251 | |
| 6 | I | A | 0.0000 | |
| 7 | L | A | 0.0000 | |
| 8 | A | A | 0.0000 | |
| 9 | T | A | 0.0000 | |
| 10 | G | A | 0.0000 | |
| 11 | G | A | 0.0000 | |
| 12 | T | A | 0.0000 | |
| 13 | I | A | 0.0000 | |
| 14 | A | A | 0.0000 | |
| 15 | G | A | 0.0000 | |
| 16 | G | A | 0.0000 | |
| 17 | G | A | -1.6684 | |
| 18 | D | A | -2.2666 | |
| 19 | S | A | -1.5300 | |
| 20 | A | A | -0.9556 | |
| 21 | T | A | -1.2677 | |
| 22 | K | A | -2.3931 | |
| 23 | S | A | -1.9181 | |
| 24 | N | A | -2.1301 | |
| 25 | Y | A | -1.2899 | |
| 26 | T | A | -0.7812 | |
| 27 | A | A | -0.6533 | |
| 28 | G | A | 0.0000 | |
| 29 | K | A | -1.7717 | |
| 30 | V | A | -1.3167 | |
| 31 | G | A | -1.7955 | |
| 32 | V | A | 0.0000 | |
| 33 | E | A | -3.2297 | |
| 34 | N | A | -2.4652 | |
| 35 | L | A | 0.0000 | |
| 36 | V | A | -1.7808 | |
| 37 | N | A | -2.3323 | |
| 38 | A | A | -1.1948 | |
| 39 | V | A | 0.0000 | |
| 40 | P | A | -1.4058 | |
| 41 | Q | A | -1.5519 | |
| 42 | L | A | 0.0000 | |
| 43 | K | A | -2.7498 | |
| 44 | D | A | -2.5039 | |
| 45 | I | A | -0.9693 | |
| 46 | A | A | 0.0000 | |
| 47 | N | A | -1.7513 | |
| 48 | V | A | -1.2605 | |
| 49 | K | A | -2.1804 | |
| 50 | G | A | -2.3350 | |
| 51 | E | A | -2.6574 | |
| 52 | Q | A | -1.8130 | |
| 53 | V | A | -0.6469 | |
| 54 | V | A | -0.3802 | |
| 55 | N | A | -1.2495 | |
| 56 | I | A | -0.4463 | |
| 57 | G | A | -0.4719 | |
| 58 | S | A | 0.0000 | |
| 59 | Q | A | -0.5758 | |
| 60 | D | A | -0.8177 | |
| 61 | M | A | 0.0000 | |
| 62 | N | A | -1.0545 | |
| 63 | D | A | -1.7780 | |
| 64 | D | A | -2.4426 | |
| 65 | V | A | 0.0000 | |
| 66 | W | A | 0.0000 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | -0.8847 | |
| 69 | L | A | 0.0000 | |
| 70 | A | A | 0.0000 | |
| 71 | K | A | -1.4633 | |
| 72 | K | A | -1.2642 | |
| 73 | I | A | 0.0000 | |
| 74 | N | A | -1.4634 | |
| 75 | T | A | -1.5942 | |
| 76 | D | A | -2.3473 | |
| 77 | C | A | -2.3625 | |
| 78 | D | A | -3.1007 | |
| 79 | K | A | -3.0454 | |
| 80 | T | A | 0.0000 | |
| 81 | D | A | -2.3473 | |
| 82 | G | A | 0.0000 | |
| 83 | F | A | 0.0000 | |
| 84 | V | A | 0.0000 | |
| 85 | I | A | 0.0000 | |
| 86 | T | A | 0.0000 | |
| 87 | H | A | 0.0000 | |
| 88 | G | A | 0.0000 | |
| 89 | T | A | 0.0000 | |
| 90 | D | A | 0.0000 | |
| 91 | T | A | 0.0000 | |
| 92 | M | A | 0.0000 | |
| 93 | E | A | 0.0000 | |
| 94 | E | A | 0.0000 | |
| 95 | T | A | 0.0000 | |
| 96 | A | A | 0.0000 | |
| 97 | Y | A | 0.0000 | |
| 98 | F | A | 0.0000 | |
| 99 | L | A | 0.0000 | |
| 100 | D | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | T | A | 0.0000 | |
| 103 | V | A | 0.0000 | |
| 104 | K | A | -0.9425 | |
| 105 | C | A | 0.0000 | |
| 106 | D | A | -1.5026 | |
| 107 | K | A | -1.8706 | |
| 108 | P | A | 0.0000 | |
| 109 | V | A | 0.0000 | |
| 110 | V | A | 0.0000 | |
| 111 | M | A | 0.0000 | |
| 112 | V | A | 0.0000 | |
| 113 | G | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | M | A | -0.0891 | |
| 116 | R | A | -0.2073 | |
| 117 | P | A | 0.0000 | |
| 118 | S | A | -0.3038 | |
| 119 | T | A | -0.6266 | |
| 120 | S | A | -0.6517 | |
| 121 | M | A | 0.0000 | |
| 122 | S | A | 0.0008 | |
| 123 | A | A | -0.0113 | |
| 124 | D | A | 0.0000 | |
| 125 | G | A | 0.0000 | |
| 126 | P | A | 0.1098 | |
| 127 | F | A | 0.2242 | |
| 128 | N | A | 0.0000 | |
| 129 | L | A | 0.0000 | |
| 130 | Y | A | 0.0000 | |
| 131 | N | A | 0.0000 | |
| 132 | A | A | 0.0000 | |
| 133 | V | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | T | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | A | A | -0.8501 | |
| 138 | D | A | -1.7403 | |
| 139 | K | A | -2.3111 | |
| 140 | A | A | -1.2441 | |
| 141 | S | A | 0.0000 | |
| 142 | A | A | -1.7329 | |
| 143 | N | A | -1.8929 | |
| 144 | R | A | -0.8909 | |
| 145 | G | A | -0.6121 | |
| 146 | V | A | 0.0000 | |
| 147 | L | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | V | A | 0.0000 | |
| 150 | M | A | 0.0000 | |
| 151 | N | A | -0.3349 | |
| 152 | D | A | -0.2944 | |
| 153 | T | A | -0.3017 | |
| 154 | V | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | D | A | 0.0000 | |
| 157 | G | A | 0.0000 | |
| 158 | R | A | 0.0000 | |
| 159 | D | A | 0.0000 | |
| 160 | V | A | 0.0000 | |
| 161 | T | A | 0.0000 | |
| 162 | K | A | 0.0000 | |
| 163 | T | A | -0.3933 | |
| 164 | N | A | -0.4219 | |
| 165 | T | A | 0.0000 | |
| 166 | T | A | -0.2958 | |
| 167 | D | A | -0.4458 | |
| 168 | V | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | T | A | 0.0000 | |
| 171 | F | A | 0.0000 | |
| 172 | K | A | -1.0334 | |
| 173 | S | A | 0.0000 | |
| 174 | V | A | -0.0045 | |
| 175 | N | A | 0.0000 | |
| 176 | Y | A | 0.0000 | |
| 177 | G | A | 0.0000 | |
| 178 | P | A | -0.0972 | |
| 179 | L | A | 0.0000 | |
| 180 | G | A | 0.0000 | |
| 181 | Y | A | -0.2991 | |
| 182 | I | A | 0.0000 | |
| 183 | H | A | -1.2310 | |
| 184 | N | A | -1.4101 | |
| 185 | G | A | -1.2887 | |
| 186 | K | A | -1.9865 | |
| 187 | I | A | -1.0167 | |
| 188 | D | A | -1.0878 | |
| 189 | V | A | -0.1714 | |
| 190 | S | A | 0.0000 | |
| 191 | K | A | 0.0000 | |
| 192 | T | A | -0.1269 | |
| 193 | V | A | 0.1332 | |
| 194 | A | A | 0.3173 | |
| 195 | K | A | 0.2322 | |
| 196 | W | A | 0.9635 | |
| 197 | T | A | 0.0724 | |
| 198 | S | A | 0.0000 | |
| 199 | T | A | -0.4977 | |
| 200 | S | A | -0.0391 | |
| 201 | M | A | 0.0000 | |
| 202 | P | A | -0.4127 | |
| 203 | W | A | 0.0000 | |
| 204 | A | A | -0.5891 | |
| 205 | A | A | 0.0000 | |
| 206 | A | A | -1.2623 | |
| 207 | K | A | -2.2400 | |
| 208 | D | A | -2.1934 | |
| 209 | G | A | -2.2159 | |
| 210 | K | A | -2.8557 | |
| 211 | L | A | 0.0000 | |
| 212 | P | A | 0.0000 | |
| 213 | K | A | -2.0704 | |
| 214 | V | A | 0.0000 | |
| 215 | G | A | 0.0000 | |
| 216 | I | A | 0.0000 | |
| 217 | V | A | 0.0000 | |
| 218 | Y | A | 0.0000 | |
| 219 | N | A | 0.0000 | |
| 220 | Y | A | 0.0000 | |
| 221 | A | A | 0.0000 | |
| 222 | N | A | -1.0610 | |
| 223 | A | A | 0.0000 | |
| 224 | S | A | 0.0000 | |
| 225 | D | A | -0.6921 | |
| 226 | L | A | -0.3368 | |
| 227 | P | A | 0.0000 | |
| 228 | A | A | 0.0000 | |
| 229 | K | A | -1.0373 | |
| 230 | A | A | -0.8244 | |
| 231 | L | A | 0.0000 | |
| 232 | V | A | -0.9037 | |
| 233 | D | A | -1.7868 | |
| 234 | A | A | -1.1280 | |
| 235 | G | A | -1.2472 | |
| 236 | Y | A | 0.0000 | |
| 237 | D | A | -1.3384 | |
| 238 | G | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | V | A | 0.0000 | |
| 241 | S | A | 0.0000 | |
| 242 | A | A | 0.0000 | |
| 243 | G | A | 0.0000 | |
| 244 | V | A | 0.0000 | |
| 245 | G | A | 0.0000 | |
| 246 | N | A | 0.0000 | |
| 247 | G | A | 0.0000 | |
| 248 | N | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | Y | A | 0.0000 | |
| 251 | K | A | -1.8778 | |
| 252 | T | A | -1.2810 | |
| 253 | V | A | 0.0000 | |
| 254 | F | A | -1.0052 | |
| 255 | D | A | -2.0339 | |
| 256 | T | A | -1.0864 | |
| 257 | L | A | 0.0000 | |
| 258 | A | A | -1.3078 | |
| 259 | T | A | -1.4180 | |
| 260 | A | A | 0.0000 | |
| 261 | A | A | -1.5223 | |
| 262 | K | A | -2.6256 | |
| 263 | N | A | -2.2778 | |
| 264 | G | A | -2.0980 | |
| 265 | T | A | -1.3794 | |
| 266 | A | A | 0.0000 | |
| 267 | V | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | R | A | 0.0000 | |
| 270 | S | A | 0.0000 | |
| 271 | S | A | 0.0000 | |
| 272 | R | A | -0.3028 | |
| 273 | V | A | 0.0000 | |
| 274 | P | A | -0.1766 | |
| 275 | T | A | -0.1205 | |
| 276 | G | A | -0.1150 | |
| 277 | A | A | -0.2934 | |
| 278 | T | A | 0.0000 | |
| 279 | T | A | -0.7915 | |
| 280 | Q | A | -1.6661 | |
| 281 | D | A | -2.0378 | |
| 282 | A | A | 0.0000 | |
| 283 | E | A | -1.2232 | |
| 284 | V | A | 0.0000 | |
| 285 | D | A | -2.6871 | |
| 286 | D | A | 0.0000 | |
| 287 | A | A | -1.5643 | |
| 288 | K | A | -2.2946 | |
| 289 | Y | A | -1.3322 | |
| 290 | G | A | -1.4362 | |
| 291 | F | A | 0.0000 | |
| 292 | V | A | 0.0000 | |
| 293 | A | A | 0.0000 | |
| 294 | S | A | 0.0000 | |
| 295 | G | A | -0.6007 | |
| 296 | T | A | -0.2998 | |
| 297 | L | A | 0.0000 | |
| 298 | N | A | -0.2624 | |
| 299 | P | A | 0.0000 | |
| 300 | Q | A | 0.0000 | |
| 301 | K | A | 0.0000 | |
| 302 | A | A | 0.0000 | |
| 303 | R | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | Q | A | 0.0000 | |
| 308 | L | A | 0.0000 | |
| 309 | A | A | 0.0000 | |
| 310 | L | A | 0.0000 | |
| 311 | T | A | -0.8778 | |
| 312 | Q | A | -1.6811 | |
| 313 | T | A | -1.9341 | |
| 314 | K | A | -2.7589 | |
| 315 | D | A | -2.5618 | |
| 316 | P | A | -1.9358 | |
| 317 | Q | A | -2.4972 | |
| 318 | Q | A | -2.8790 | |
| 319 | I | A | 0.0000 | |
| 320 | Q | A | 0.0000 | |
| 321 | Q | A | -2.3192 | |
| 322 | I | A | -1.3313 | |
| 323 | F | A | 0.0000 | |
| 324 | N | A | -1.9697 | |
| 325 | Q | A | -0.9988 | |
| 326 | Y | A | -0.2008 | |
| 1 | L | B | 0.6376 | |
| 2 | P | B | -0.1978 | |
| 3 | N | B | -1.3111 | |
| 4 | I | B | 0.0000 | |
| 5 | T | B | -1.5481 | |
| 6 | I | B | 0.0000 | |
| 7 | L | B | 0.0000 | |
| 8 | A | B | 0.0000 | |
| 9 | T | B | 0.0000 | |
| 10 | G | B | 0.0000 | |
| 11 | G | B | 0.0000 | |
| 12 | T | B | 0.0000 | |
| 13 | I | B | 0.0000 | |
| 14 | A | B | 0.0000 | |
| 15 | G | B | 0.0000 | |
| 16 | G | B | -0.9357 | |
| 17 | G | B | -1.3382 | |
| 18 | D | B | -2.1338 | |
| 19 | S | B | -1.2876 | |
| 20 | A | B | -0.7039 | |
| 21 | T | B | -0.7804 | |
| 22 | K | B | -1.4569 | |
| 23 | S | B | -1.3138 | |
| 24 | N | B | -1.6688 | |
| 25 | Y | B | -0.9476 | |
| 26 | T | B | -0.7556 | |
| 27 | A | B | -0.5355 | |
| 28 | G | B | -0.7936 | |
| 29 | K | B | -1.6743 | |
| 30 | V | B | -1.2370 | |
| 31 | G | B | -1.6802 | |
| 32 | V | B | 0.0000 | |
| 33 | E | B | -3.1992 | |
| 34 | N | B | -2.4987 | |
| 35 | L | B | 0.0000 | |
| 36 | V | B | -1.9338 | |
| 37 | N | B | -2.3436 | |
| 38 | A | B | -1.2099 | |
| 39 | V | B | 0.0000 | |
| 40 | P | B | -1.4250 | |
| 41 | Q | B | -1.5809 | |
| 42 | L | B | 0.0000 | |
| 43 | K | B | -2.6961 | |
| 44 | D | B | -2.4237 | |
| 45 | I | B | -0.8728 | |
| 46 | A | B | 0.0000 | |
| 47 | N | B | -1.8018 | |
| 48 | V | B | -1.6762 | |
| 49 | K | B | -2.4848 | |
| 50 | G | B | -2.2602 | |
| 51 | E | B | -2.1150 | |
| 52 | Q | B | -1.1850 | |
| 53 | V | B | -0.2469 | |
| 54 | V | B | 0.0649 | |
| 55 | N | B | -0.5657 | |
| 56 | I | B | -0.1651 | |
| 57 | G | B | -0.3576 | |
| 58 | S | B | 0.0000 | |
| 59 | Q | B | -0.6534 | |
| 60 | D | B | -1.0054 | |
| 61 | M | B | 0.0000 | |
| 62 | N | B | -0.9248 | |
| 63 | D | B | 0.0000 | |
| 64 | D | B | -1.8014 | |
| 65 | V | B | 0.0000 | |
| 66 | W | B | 0.0000 | |
| 67 | L | B | 0.0000 | |
| 68 | T | B | -0.6867 | |
| 69 | L | B | 0.0000 | |
| 70 | A | B | 0.0000 | |
| 71 | K | B | -1.4436 | |
| 72 | K | B | -1.2754 | |
| 73 | I | B | 0.0000 | |
| 74 | N | B | -1.4443 | |
| 75 | T | B | -1.5642 | |
| 76 | D | B | -2.2646 | |
| 77 | C | B | -2.2897 | |
| 78 | D | B | -3.0199 | |
| 79 | K | B | -3.0141 | |
| 80 | T | B | 0.0000 | |
| 81 | D | B | -2.0797 | |
| 82 | G | B | 0.0000 | |
| 83 | F | B | 0.0000 | |
| 84 | V | B | 0.0000 | |
| 85 | I | B | 0.0000 | |
| 86 | T | B | 0.0000 | |
| 87 | H | B | 0.0000 | |
| 88 | G | B | 0.0000 | |
| 89 | T | B | 0.0000 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | 0.0000 | |
| 92 | M | B | 0.0000 | |
| 93 | E | B | 0.0000 | |
| 94 | E | B | 0.0000 | |
| 95 | T | B | 0.0000 | |
| 96 | A | B | 0.0000 | |
| 97 | Y | B | 0.0000 | |
| 98 | F | B | 0.0000 | |
| 99 | L | B | 0.0000 | |
| 100 | D | B | 0.0000 | |
| 101 | L | B | 0.0000 | |
| 102 | T | B | 0.0000 | |
| 103 | V | B | 0.0000 | |
| 104 | K | B | -0.8977 | |
| 105 | C | B | 0.0000 | |
| 106 | D | B | -1.5492 | |
| 107 | K | B | -1.7974 | |
| 108 | P | B | 0.0000 | |
| 109 | V | B | 0.0000 | |
| 110 | V | B | 0.0000 | |
| 111 | M | B | 0.0000 | |
| 112 | V | B | 0.0000 | |
| 113 | G | B | 0.0000 | |
| 114 | A | B | 0.0000 | |
| 115 | M | B | 0.0000 | |
| 116 | R | B | -0.3094 | |
| 117 | P | B | 0.0000 | |
| 118 | S | B | -0.1901 | |
| 119 | T | B | -0.5578 | |
| 120 | S | B | -0.4489 | |
| 121 | M | B | 0.0218 | |
| 122 | S | B | 0.0000 | |
| 123 | A | B | 0.0000 | |
| 124 | D | B | 0.0000 | |
| 125 | G | B | 0.0000 | |
| 126 | P | B | 0.0238 | |
| 127 | F | B | 0.1754 | |
| 128 | N | B | 0.0000 | |
| 129 | L | B | 0.0000 | |
| 130 | Y | B | 0.0000 | |
| 131 | N | B | 0.0000 | |
| 132 | A | B | 0.0000 | |
| 133 | V | B | 0.0000 | |
| 134 | V | B | -0.1695 | |
| 135 | T | B | 0.0000 | |
| 136 | A | B | 0.0000 | |
| 137 | A | B | -0.7302 | |
| 138 | D | B | -1.6597 | |
| 139 | K | B | -2.2624 | |
| 140 | A | B | -1.2324 | |
| 141 | S | B | 0.0000 | |
| 142 | A | B | -1.7032 | |
| 143 | N | B | -1.9153 | |
| 144 | R | B | -0.9094 | |
| 145 | G | B | -0.6403 | |
| 146 | V | B | 0.0000 | |
| 147 | L | B | 0.0000 | |
| 148 | V | B | 0.0000 | |
| 149 | V | B | 0.0000 | |
| 150 | M | B | 0.0000 | |
| 151 | N | B | -0.3526 | |
| 152 | D | B | -0.3428 | |
| 153 | T | B | -0.2798 | |
| 154 | V | B | 0.0000 | |
| 155 | L | B | 0.0000 | |
| 156 | D | B | 0.0000 | |
| 157 | G | B | 0.0000 | |
| 158 | R | B | 0.0000 | |
| 159 | D | B | 0.0000 | |
| 160 | V | B | 0.0000 | |
| 161 | T | B | -0.2594 | |
| 162 | K | B | 0.0000 | |
| 163 | T | B | -0.3438 | |
| 164 | N | B | -0.3801 | |
| 165 | T | B | 0.0000 | |
| 166 | T | B | -0.3292 | |
| 167 | D | B | -0.4429 | |
| 168 | V | B | 0.0000 | |
| 169 | A | B | -0.4239 | |
| 170 | T | B | 0.0000 | |
| 171 | F | B | 0.0000 | |
| 172 | K | B | -0.8486 | |
| 173 | S | B | 0.0000 | |
| 174 | V | B | 0.0610 | |
| 175 | N | B | 0.0000 | |
| 176 | Y | B | 0.0000 | |
| 177 | G | B | 0.0000 | |
| 178 | P | B | -0.0688 | |
| 179 | L | B | 0.0000 | |
| 180 | G | B | 0.0000 | |
| 181 | Y | B | -0.2855 | |
| 182 | I | B | 0.0000 | |
| 183 | H | B | -1.4783 | |
| 184 | N | B | -2.0313 | |
| 185 | G | B | -1.5261 | |
| 186 | K | B | -2.0201 | |
| 187 | I | B | -0.9815 | |
| 188 | D | B | -1.0052 | |
| 189 | V | B | -0.1169 | |
| 190 | S | B | 0.0000 | |
| 191 | K | B | 0.0000 | |
| 192 | T | B | -0.1229 | |
| 193 | V | B | 0.1522 | |
| 194 | A | B | 0.3111 | |
| 195 | K | B | 0.1546 | |
| 196 | W | B | 0.8477 | |
| 197 | T | B | 0.0118 | |
| 198 | S | B | 0.0000 | |
| 199 | T | B | -0.5421 | |
| 200 | S | B | -0.1720 | |
| 201 | M | B | 0.0000 | |
| 202 | P | B | -0.4714 | |
| 203 | W | B | 0.0000 | |
| 204 | A | B | -0.5530 | |
| 205 | A | B | 0.0000 | |
| 206 | A | B | -1.3687 | |
| 207 | K | B | -2.3165 | |
| 208 | D | B | -2.1340 | |
| 209 | G | B | -2.1789 | |
| 210 | K | B | -2.6948 | |
| 211 | L | B | 0.0000 | |
| 212 | P | B | -1.1015 | |
| 213 | K | B | -1.6455 | |
| 214 | V | B | 0.0000 | |
| 215 | G | B | 0.0000 | |
| 216 | I | B | 0.0000 | |
| 217 | V | B | 0.0000 | |
| 218 | Y | B | 0.0000 | |
| 219 | N | B | 0.0000 | |
| 220 | Y | B | 0.0000 | |
| 221 | A | B | 0.0000 | |
| 222 | N | B | -1.2677 | |
| 223 | A | B | 0.0000 | |
| 224 | S | B | -0.5693 | |
| 225 | D | B | -0.6442 | |
| 226 | L | B | -0.3695 | |
| 227 | P | B | 0.0000 | |
| 228 | A | B | 0.0000 | |
| 229 | K | B | -1.0962 | |
| 230 | A | B | -0.9031 | |
| 231 | L | B | 0.0000 | |
| 232 | V | B | -0.9410 | |
| 233 | D | B | -1.8086 | |
| 234 | A | B | -1.1081 | |
| 235 | G | B | -1.1835 | |
| 236 | Y | B | -0.9084 | |
| 237 | D | B | -1.2755 | |
| 238 | G | B | 0.0000 | |
| 239 | I | B | 0.0000 | |
| 240 | V | B | 0.0000 | |
| 241 | S | B | 0.0000 | |
| 242 | A | B | 0.0000 | |
| 243 | G | B | 0.0000 | |
| 244 | V | B | 0.0000 | |
| 245 | G | B | 0.0000 | |
| 246 | N | B | -0.3332 | |
| 247 | G | B | 0.0000 | |
| 248 | N | B | 0.0000 | |
| 249 | L | B | 0.0000 | |
| 250 | Y | B | -1.1425 | |
| 251 | K | B | -2.1129 | |
| 252 | T | B | -1.2722 | |
| 253 | V | B | 0.0000 | |
| 254 | F | B | -0.9033 | |
| 255 | D | B | -1.5426 | |
| 256 | T | B | 0.0000 | |
| 257 | L | B | 0.0000 | |
| 258 | A | B | -1.0259 | |
| 259 | T | B | -1.1161 | |
| 260 | A | B | 0.0000 | |
| 261 | A | B | 0.0000 | |
| 262 | K | B | -2.6129 | |
| 263 | N | B | -2.2957 | |
| 264 | G | B | -2.1931 | |
| 265 | T | B | -1.4237 | |
| 266 | A | B | 0.0000 | |
| 267 | V | B | 0.0000 | |
| 268 | V | B | 0.0000 | |
| 269 | R | B | 0.0000 | |
| 270 | S | B | 0.0000 | |
| 271 | S | B | 0.0000 | |
| 272 | R | B | -0.3161 | |
| 273 | V | B | 0.0000 | |
| 274 | P | B | -0.1823 | |
| 275 | T | B | -0.1177 | |
| 276 | G | B | -0.1541 | |
| 277 | A | B | -0.2934 | |
| 278 | T | B | 0.0000 | |
| 279 | T | B | -0.6343 | |
| 280 | Q | B | -1.3198 | |
| 281 | D | B | -1.8310 | |
| 282 | A | B | 0.0000 | |
| 283 | E | B | -1.1771 | |
| 284 | V | B | 0.0000 | |
| 285 | D | B | -2.0368 | |
| 286 | D | B | 0.0000 | |
| 287 | A | B | -1.3666 | |
| 288 | K | B | -2.0540 | |
| 289 | Y | B | -1.0888 | |
| 290 | G | B | -1.4802 | |
| 291 | F | B | 0.0000 | |
| 292 | V | B | 0.0000 | |
| 293 | A | B | 0.0000 | |
| 294 | S | B | 0.0000 | |
| 295 | G | B | -0.6037 | |
| 296 | T | B | -0.3082 | |
| 297 | L | B | 0.0000 | |
| 298 | N | B | -0.2405 | |
| 299 | P | B | 0.0000 | |
| 300 | Q | B | 0.0000 | |
| 301 | K | B | 0.0000 | |
| 302 | A | B | 0.0000 | |
| 303 | R | B | 0.0000 | |
| 304 | V | B | 0.0000 | |
| 305 | L | B | 0.0000 | |
| 306 | L | B | 0.0000 | |
| 307 | Q | B | 0.0000 | |
| 308 | L | B | 0.0000 | |
| 309 | A | B | 0.0000 | |
| 310 | L | B | 0.0000 | |
| 311 | T | B | -0.9662 | |
| 312 | Q | B | -1.8182 | |
| 313 | T | B | -2.0291 | |
| 314 | K | B | -2.8541 | |
| 315 | D | B | -2.5758 | |
| 316 | P | B | -1.9703 | |
| 317 | Q | B | -2.5172 | |
| 318 | Q | B | -2.9203 | |
| 319 | I | B | 0.0000 | |
| 320 | Q | B | 0.0000 | |
| 321 | Q | B | -2.2994 | |
| 322 | I | B | 0.0000 | |
| 323 | F | B | 0.0000 | |
| 324 | N | B | -2.0558 | |
| 325 | Q | B | -0.9891 | |
| 326 | Y | B | 0.0000 | |
| 1 | L | C | 0.6966 | |
| 2 | P | C | -0.1305 | |
| 3 | N | C | -1.1653 | |
| 4 | I | C | 0.0000 | |
| 5 | T | C | -1.3698 | |
| 6 | I | C | 0.0000 | |
| 7 | L | C | 0.0000 | |
| 8 | A | C | 0.0000 | |
| 9 | T | C | 0.0000 | |
| 10 | G | C | 0.0000 | |
| 11 | G | C | 0.0000 | |
| 12 | T | C | 0.0000 | |
| 13 | I | C | 0.0000 | |
| 14 | A | C | 0.0000 | |
| 15 | G | C | 0.0000 | |
| 16 | G | C | -0.8465 | |
| 17 | G | C | -1.5817 | |
| 18 | D | C | -2.2397 | |
| 19 | S | C | -1.4430 | |
| 20 | A | C | -0.8244 | |
| 21 | T | C | -0.9807 | |
| 22 | K | C | -1.9475 | |
| 23 | S | C | -1.5041 | |
| 24 | N | C | -1.8364 | |
| 25 | Y | C | -1.0836 | |
| 26 | T | C | -0.7547 | |
| 27 | A | C | -0.5192 | |
| 28 | G | C | -0.8042 | |
| 29 | K | C | -1.3558 | |
| 30 | V | C | -0.3197 | |
| 31 | G | C | -1.2001 | |
| 32 | V | C | 0.0000 | |
| 33 | E | C | -3.0107 | |
| 34 | N | C | -2.4034 | |
| 35 | L | C | 0.0000 | |
| 36 | V | C | -1.9378 | |
| 37 | N | C | -2.3348 | |
| 38 | A | C | -1.2091 | |
| 39 | V | C | 0.0000 | |
| 40 | P | C | -1.6439 | |
| 41 | Q | C | -1.5974 | |
| 42 | L | C | 0.0000 | |
| 43 | K | C | -2.6709 | |
| 44 | D | C | -2.4447 | |
| 45 | I | C | -0.9960 | |
| 46 | A | C | 0.0000 | |
| 47 | N | C | -1.4213 | |
| 48 | V | C | -1.3258 | |
| 49 | K | C | -2.1711 | |
| 50 | G | C | -2.1755 | |
| 51 | E | C | -1.9484 | |
| 52 | Q | C | -1.0718 | |
| 53 | V | C | -0.2328 | |
| 54 | V | C | -0.2452 | |
| 55 | N | C | -1.0489 | |
| 56 | I | C | -0.3984 | |
| 57 | G | C | -0.4372 | |
| 58 | S | C | 0.0000 | |
| 59 | Q | C | -0.5348 | |
| 60 | D | C | -0.7440 | |
| 61 | M | C | 0.0000 | |
| 62 | N | C | -1.0829 | |
| 63 | D | C | -1.7634 | |
| 64 | D | C | -2.4837 | |
| 65 | V | C | 0.0000 | |
| 66 | W | C | 0.0000 | |
| 67 | L | C | 0.0000 | |
| 68 | T | C | -0.8198 | |
| 69 | L | C | 0.0000 | |
| 70 | A | C | 0.0000 | |
| 71 | K | C | -1.2834 | |
| 72 | K | C | -0.8021 | |
| 73 | I | C | 0.0000 | |
| 74 | N | C | -1.3503 | |
| 75 | T | C | -1.2858 | |
| 76 | D | C | -1.7573 | |
| 77 | C | C | -2.1082 | |
| 78 | D | C | -2.9055 | |
| 79 | K | C | -2.8667 | |
| 80 | T | C | 0.0000 | |
| 81 | D | C | -1.9476 | |
| 82 | G | C | 0.0000 | |
| 83 | F | C | 0.0000 | |
| 84 | V | C | 0.0000 | |
| 85 | I | C | 0.0000 | |
| 86 | T | C | 0.0000 | |
| 87 | H | C | 0.0000 | |
| 88 | G | C | 0.0000 | |
| 89 | T | C | 0.0000 | |
| 90 | D | C | 0.0000 | |
| 91 | T | C | 0.0000 | |
| 92 | M | C | 0.0000 | |
| 93 | E | C | 0.0000 | |
| 94 | E | C | 0.0000 | |
| 95 | T | C | 0.0000 | |
| 96 | A | C | 0.0000 | |
| 97 | Y | C | 0.0000 | |
| 98 | F | C | 0.0000 | |
| 99 | L | C | 0.0000 | |
| 100 | D | C | 0.0000 | |
| 101 | L | C | 0.0000 | |
| 102 | T | C | 0.0000 | |
| 103 | V | C | 0.0000 | |
| 104 | K | C | -1.1294 | |
| 105 | C | C | 0.0000 | |
| 106 | D | C | -1.8005 | |
| 107 | K | C | -2.0243 | |
| 108 | P | C | 0.0000 | |
| 109 | V | C | 0.0000 | |
| 110 | V | C | 0.0000 | |
| 111 | M | C | 0.0000 | |
| 112 | V | C | 0.0000 | |
| 113 | G | C | 0.0000 | |
| 114 | A | C | 0.0000 | |
| 115 | M | C | -0.0835 | |
| 116 | R | C | -0.3770 | |
| 117 | P | C | 0.0000 | |
| 118 | S | C | -0.5011 | |
| 119 | T | C | -0.7228 | |
| 120 | S | C | -0.6450 | |
| 121 | M | C | 0.0000 | |
| 122 | S | C | -0.0167 | |
| 123 | A | C | -0.0465 | |
| 124 | D | C | 0.0000 | |
| 125 | G | C | 0.0000 | |
| 126 | P | C | 0.0495 | |
| 127 | F | C | 0.1954 | |
| 128 | N | C | 0.0000 | |
| 129 | L | C | 0.0000 | |
| 130 | Y | C | 0.0000 | |
| 131 | N | C | 0.0000 | |
| 132 | A | C | 0.0000 | |
| 133 | V | C | 0.0000 | |
| 134 | V | C | 0.0000 | |
| 135 | T | C | 0.0000 | |
| 136 | A | C | 0.0000 | |
| 137 | A | C | -0.7744 | |
| 138 | D | C | -1.6796 | |
| 139 | K | C | -2.2865 | |
| 140 | A | C | -1.2302 | |
| 141 | S | C | 0.0000 | |
| 142 | A | C | -1.8135 | |
| 143 | N | C | -2.0435 | |
| 144 | R | C | -1.0016 | |
| 145 | G | C | -0.7456 | |
| 146 | V | C | 0.0000 | |
| 147 | L | C | 0.0000 | |
| 148 | V | C | 0.0000 | |
| 149 | V | C | 0.0000 | |
| 150 | M | C | 0.0000 | |
| 151 | N | C | -0.3554 | |
| 152 | D | C | -0.3072 | |
| 153 | T | C | -0.2606 | |
| 154 | V | C | 0.0000 | |
| 155 | L | C | 0.0000 | |
| 156 | D | C | 0.0000 | |
| 157 | G | C | 0.0000 | |
| 158 | R | C | 0.0000 | |
| 159 | D | C | 0.0000 | |
| 160 | V | C | 0.0000 | |
| 161 | T | C | 0.0000 | |
| 162 | K | C | 0.0000 | |
| 163 | T | C | -0.3604 | |
| 164 | N | C | -0.3819 | |
| 165 | T | C | 0.0000 | |
| 166 | T | C | -0.2868 | |
| 167 | D | C | -0.4384 | |
| 168 | V | C | 0.0000 | |
| 169 | A | C | 0.0000 | |
| 170 | T | C | 0.0000 | |
| 171 | F | C | 0.0000 | |
| 172 | K | C | -0.8988 | |
| 173 | S | C | 0.0000 | |
| 174 | V | C | 0.0367 | |
| 175 | N | C | 0.0000 | |
| 176 | Y | C | 0.0000 | |
| 177 | G | C | 0.0000 | |
| 178 | P | C | -0.0711 | |
| 179 | L | C | 0.0000 | |
| 180 | G | C | 0.0000 | |
| 181 | Y | C | -0.2216 | |
| 182 | I | C | 0.0000 | |
| 183 | H | C | -1.3285 | |
| 184 | N | C | -1.7951 | |
| 185 | G | C | -1.4760 | |
| 186 | K | C | -2.0194 | |
| 187 | I | C | -0.9653 | |
| 188 | D | C | -0.9026 | |
| 189 | V | C | -0.0652 | |
| 190 | S | C | 0.0000 | |
| 191 | K | C | 0.0000 | |
| 192 | T | C | -0.1357 | |
| 193 | V | C | 0.1201 | |
| 194 | A | C | 0.2690 | |
| 195 | K | C | 0.0305 | |
| 196 | W | C | 0.7256 | |
| 197 | T | C | -0.1190 | |
| 198 | S | C | 0.0000 | |
| 199 | T | C | -0.6578 | |
| 200 | S | C | -0.2065 | |
| 201 | M | C | 0.0000 | |
| 202 | P | C | -0.4285 | |
| 203 | W | C | 0.0000 | |
| 204 | A | C | -0.6619 | |
| 205 | A | C | 0.0000 | |
| 206 | A | C | -1.2212 | |
| 207 | K | C | -2.2658 | |
| 208 | D | C | -2.2381 | |
| 209 | G | C | -2.2613 | |
| 210 | K | C | -2.8252 | |
| 211 | L | C | 0.0000 | |
| 212 | P | C | 0.0000 | |
| 213 | K | C | -1.5550 | |
| 214 | V | C | 0.0000 | |
| 215 | G | C | 0.0000 | |
| 216 | I | C | 0.0000 | |
| 217 | V | C | 0.0000 | |
| 218 | Y | C | 0.0000 | |
| 219 | N | C | 0.0000 | |
| 220 | Y | C | 0.0000 | |
| 221 | A | C | 0.0000 | |
| 222 | N | C | -1.1481 | |
| 223 | A | C | 0.0000 | |
| 224 | S | C | -0.5053 | |
| 225 | D | C | -0.6908 | |
| 226 | L | C | -0.1664 | |
| 227 | P | C | 0.0000 | |
| 228 | A | C | 0.0000 | |
| 229 | K | C | -1.0561 | |
| 230 | A | C | -0.8297 | |
| 231 | L | C | 0.0000 | |
| 232 | V | C | -0.9609 | |
| 233 | D | C | -1.8483 | |
| 234 | A | C | -1.0965 | |
| 235 | G | C | -1.2079 | |
| 236 | Y | C | 0.0000 | |
| 237 | D | C | -1.0952 | |
| 238 | G | C | 0.0000 | |
| 239 | I | C | 0.0000 | |
| 240 | V | C | 0.0000 | |
| 241 | S | C | 0.0000 | |
| 242 | A | C | 0.0000 | |
| 243 | G | C | 0.0000 | |
| 244 | V | C | 0.0000 | |
| 245 | G | C | 0.0000 | |
| 246 | N | C | -0.3519 | |
| 247 | G | C | 0.0000 | |
| 248 | N | C | 0.0000 | |
| 249 | L | C | 0.0000 | |
| 250 | Y | C | 0.0000 | |
| 251 | K | C | -1.9009 | |
| 252 | T | C | -1.2949 | |
| 253 | V | C | 0.0000 | |
| 254 | F | C | -1.0258 | |
| 255 | D | C | -2.0168 | |
| 256 | T | C | -1.1044 | |
| 257 | L | C | 0.0000 | |
| 258 | A | C | -1.2763 | |
| 259 | T | C | -1.4082 | |
| 260 | A | C | 0.0000 | |
| 261 | A | C | -1.4649 | |
| 262 | K | C | -2.4028 | |
| 263 | N | C | -2.2062 | |
| 264 | G | C | -2.0340 | |
| 265 | T | C | -1.3597 | |
| 266 | A | C | 0.0000 | |
| 267 | V | C | 0.0000 | |
| 268 | V | C | 0.0000 | |
| 269 | R | C | 0.0000 | |
| 270 | S | C | 0.0000 | |
| 271 | S | C | 0.0000 | |
| 272 | R | C | -0.3123 | |
| 273 | V | C | 0.0000 | |
| 274 | P | C | -0.1772 | |
| 275 | T | C | -0.1171 | |
| 276 | G | C | -0.1581 | |
| 277 | A | C | -0.3211 | |
| 278 | T | C | 0.0000 | |
| 279 | T | C | -0.7018 | |
| 280 | Q | C | -1.4975 | |
| 281 | D | C | -1.9850 | |
| 282 | A | C | 0.0000 | |
| 283 | E | C | -1.1679 | |
| 284 | V | C | 0.0000 | |
| 285 | D | C | -2.4778 | |
| 286 | D | C | 0.0000 | |
| 287 | A | C | -1.5454 | |
| 288 | K | C | -2.0449 | |
| 289 | Y | C | -1.4141 | |
| 290 | G | C | -1.4423 | |
| 291 | F | C | 0.0000 | |
| 292 | V | C | 0.0000 | |
| 293 | A | C | 0.0000 | |
| 294 | S | C | 0.0000 | |
| 295 | G | C | -0.6387 | |
| 296 | T | C | -0.3173 | |
| 297 | L | C | 0.0000 | |
| 298 | N | C | -0.2608 | |
| 299 | P | C | 0.0000 | |
| 300 | Q | C | 0.0000 | |
| 301 | K | C | 0.0000 | |
| 302 | A | C | 0.0000 | |
| 303 | R | C | 0.0000 | |
| 304 | V | C | 0.0000 | |
| 305 | L | C | 0.0000 | |
| 306 | L | C | 0.0000 | |
| 307 | Q | C | 0.0000 | |
| 308 | L | C | 0.0000 | |
| 309 | A | C | 0.0000 | |
| 310 | L | C | -0.9822 | |
| 311 | T | C | -0.6647 | |
| 312 | Q | C | -1.4246 | |
| 313 | T | C | -1.7307 | |
| 314 | K | C | -2.4675 | |
| 315 | D | C | -2.6674 | |
| 316 | P | C | -1.8980 | |
| 317 | Q | C | -2.3327 | |
| 318 | Q | C | -2.4442 | |
| 319 | I | C | 0.0000 | |
| 320 | Q | C | 0.0000 | |
| 321 | Q | C | -1.8756 | |
| 322 | I | C | 0.0000 | |
| 323 | F | C | 0.0000 | |
| 324 | N | C | -1.9330 | |
| 325 | Q | C | -1.0343 | |
| 326 | Y | C | 0.0000 | |
| 1 | L | D | 0.5515 | |
| 2 | P | D | -0.1397 | |
| 3 | N | D | -1.4424 | |
| 4 | I | D | 0.0000 | |
| 5 | T | D | -1.6723 | |
| 6 | I | D | 0.0000 | |
| 7 | L | D | 0.0000 | |
| 8 | A | D | 0.0000 | |
| 9 | T | D | 0.0000 | |
| 10 | G | D | 0.0000 | |
| 11 | G | D | 0.0000 | |
| 12 | T | D | 0.0000 | |
| 13 | I | D | 0.0000 | |
| 14 | A | D | 0.0000 | |
| 15 | G | D | 0.0000 | |
| 16 | G | D | 0.0000 | |
| 17 | G | D | -1.6906 | |
| 18 | D | D | -2.2949 | |
| 19 | S | D | -1.4788 | |
| 20 | A | D | -0.8850 | |
| 21 | T | D | -1.0084 | |
| 22 | K | D | -1.9439 | |
| 23 | S | D | -1.7813 | |
| 24 | N | D | -2.2378 | |
| 25 | Y | D | -1.4230 | |
| 26 | T | D | -0.8500 | |
| 27 | A | D | -0.6476 | |
| 28 | G | D | 0.0000 | |
| 29 | K | D | -1.7607 | |
| 30 | V | D | -1.2659 | |
| 31 | G | D | -1.8162 | |
| 32 | V | D | 0.0000 | |
| 33 | E | D | -3.3545 | |
| 34 | N | D | -2.5815 | |
| 35 | L | D | 0.0000 | |
| 36 | V | D | 0.0000 | |
| 37 | N | D | -2.5080 | |
| 38 | A | D | -1.3197 | |
| 39 | V | D | 0.0000 | |
| 40 | P | D | -1.5169 | |
| 41 | Q | D | -1.6127 | |
| 42 | L | D | 0.0000 | |
| 43 | K | D | -3.0186 | |
| 44 | D | D | -2.4811 | |
| 45 | I | D | -0.9329 | |
| 46 | A | D | 0.0000 | |
| 47 | N | D | -2.1079 | |
| 48 | V | D | -1.7678 | |
| 49 | K | D | -2.8348 | |
| 50 | G | D | -2.4301 | |
| 51 | E | D | -2.3043 | |
| 52 | Q | D | -1.4182 | |
| 53 | V | D | -0.4259 | |
| 54 | V | D | -0.2642 | |
| 55 | N | D | -1.2201 | |
| 56 | I | D | -0.4344 | |
| 57 | G | D | -0.6614 | |
| 58 | S | D | 0.0000 | |
| 59 | Q | D | -0.6415 | |
| 60 | D | D | -1.0034 | |
| 61 | M | D | 0.0000 | |
| 62 | N | D | -0.8990 | |
| 63 | D | D | 0.0000 | |
| 64 | D | D | -1.7215 | |
| 65 | V | D | 0.0000 | |
| 66 | W | D | 0.0000 | |
| 67 | L | D | 0.0000 | |
| 68 | T | D | -0.6583 | |
| 69 | L | D | 0.0000 | |
| 70 | A | D | 0.0000 | |
| 71 | K | D | -1.4342 | |
| 72 | K | D | -1.2265 | |
| 73 | I | D | 0.0000 | |
| 74 | N | D | -1.4735 | |
| 75 | T | D | -1.6000 | |
| 76 | D | D | -2.3595 | |
| 77 | C | D | -2.3757 | |
| 78 | D | D | -3.1093 | |
| 79 | K | D | -3.0768 | |
| 80 | T | D | 0.0000 | |
| 81 | D | D | -2.3454 | |
| 82 | G | D | 0.0000 | |
| 83 | F | D | 0.0000 | |
| 84 | V | D | 0.0000 | |
| 85 | I | D | 0.0000 | |
| 86 | T | D | 0.0000 | |
| 87 | H | D | 0.0000 | |
| 88 | G | D | 0.0000 | |
| 89 | T | D | 0.0000 | |
| 90 | D | D | 0.0000 | |
| 91 | T | D | 0.0000 | |
| 92 | M | D | 0.0000 | |
| 93 | E | D | 0.0000 | |
| 94 | E | D | 0.0000 | |
| 95 | T | D | 0.0000 | |
| 96 | A | D | 0.0000 | |
| 97 | Y | D | 0.0000 | |
| 98 | F | D | 0.0000 | |
| 99 | L | D | 0.0000 | |
| 100 | D | D | 0.0000 | |
| 101 | L | D | 0.0000 | |
| 102 | T | D | 0.0000 | |
| 103 | V | D | 0.0000 | |
| 104 | K | D | -0.9435 | |
| 105 | C | D | 0.0000 | |
| 106 | D | D | -1.5207 | |
| 107 | K | D | -1.9384 | |
| 108 | P | D | 0.0000 | |
| 109 | V | D | 0.0000 | |
| 110 | V | D | 0.0000 | |
| 111 | M | D | 0.0000 | |
| 112 | V | D | 0.0000 | |
| 113 | G | D | 0.0000 | |
| 114 | A | D | 0.0000 | |
| 115 | M | D | -0.0848 | |
| 116 | R | D | -0.2077 | |
| 117 | P | D | 0.0000 | |
| 118 | S | D | -0.1155 | |
| 119 | T | D | -0.5780 | |
| 120 | S | D | -0.5892 | |
| 121 | M | D | -0.0720 | |
| 122 | S | D | 0.0229 | |
| 123 | A | D | -0.0168 | |
| 124 | D | D | 0.0000 | |
| 125 | G | D | 0.0000 | |
| 126 | P | D | 0.0263 | |
| 127 | F | D | 0.2207 | |
| 128 | N | D | 0.0000 | |
| 129 | L | D | 0.0000 | |
| 130 | Y | D | 0.1672 | |
| 131 | N | D | 0.0000 | |
| 132 | A | D | 0.0000 | |
| 133 | V | D | 0.0000 | |
| 134 | V | D | -0.1796 | |
| 135 | T | D | 0.0000 | |
| 136 | A | D | 0.0000 | |
| 137 | A | D | -0.8003 | |
| 138 | D | D | -1.7371 | |
| 139 | K | D | -2.3285 | |
| 140 | A | D | -1.2478 | |
| 141 | S | D | 0.0000 | |
| 142 | A | D | -1.7455 | |
| 143 | N | D | -1.8936 | |
| 144 | R | D | -0.8678 | |
| 145 | G | D | -0.6083 | |
| 146 | V | D | 0.0000 | |
| 147 | L | D | 0.0000 | |
| 148 | V | D | 0.0000 | |
| 149 | V | D | 0.0000 | |
| 150 | M | D | 0.0000 | |
| 151 | N | D | -0.3259 | |
| 152 | D | D | -0.2608 | |
| 153 | T | D | -0.2539 | |
| 154 | V | D | 0.0000 | |
| 155 | L | D | 0.0000 | |
| 156 | D | D | 0.0000 | |
| 157 | G | D | 0.0000 | |
| 158 | R | D | 0.0000 | |
| 159 | D | D | 0.0000 | |
| 160 | V | D | 0.0000 | |
| 161 | T | D | 0.0000 | |
| 162 | K | D | 0.0000 | |
| 163 | T | D | -0.3800 | |
| 164 | N | D | -0.4446 | |
| 165 | T | D | 0.0000 | |
| 166 | T | D | -0.3007 | |
| 167 | D | D | -0.4282 | |
| 168 | V | D | 0.0000 | |
| 169 | A | D | 0.0000 | |
| 170 | T | D | 0.0000 | |
| 171 | F | D | 0.0000 | |
| 172 | K | D | -0.9697 | |
| 173 | S | D | 0.0000 | |
| 174 | V | D | 0.0314 | |
| 175 | N | D | 0.0000 | |
| 176 | Y | D | 0.0000 | |
| 177 | G | D | 0.0000 | |
| 178 | P | D | 0.0000 | |
| 179 | L | D | 0.0000 | |
| 180 | G | D | 0.0000 | |
| 181 | Y | D | -0.1224 | |
| 182 | I | D | 0.0000 | |
| 183 | H | D | -1.2786 | |
| 184 | N | D | -1.5245 | |
| 185 | G | D | -1.2469 | |
| 186 | K | D | -1.9145 | |
| 187 | I | D | -0.8966 | |
| 188 | D | D | -0.8957 | |
| 189 | V | D | -0.0645 | |
| 190 | S | D | 0.0000 | |
| 191 | K | D | 0.0000 | |
| 192 | T | D | -0.1100 | |
| 193 | V | D | 0.1789 | |
| 194 | A | D | 0.3456 | |
| 195 | K | D | 0.1454 | |
| 196 | W | D | 0.9945 | |
| 197 | T | D | 0.0762 | |
| 198 | S | D | 0.0000 | |
| 199 | T | D | -0.4819 | |
| 200 | S | D | -0.0780 | |
| 201 | M | D | 0.0000 | |
| 202 | P | D | -0.4710 | |
| 203 | W | D | 0.0000 | |
| 204 | A | D | -0.5680 | |
| 205 | A | D | 0.0000 | |
| 206 | A | D | -1.2653 | |
| 207 | K | D | -2.2528 | |
| 208 | D | D | -2.0181 | |
| 209 | G | D | -2.0969 | |
| 210 | K | D | -2.7258 | |
| 211 | L | D | 0.0000 | |
| 212 | P | D | -1.3264 | |
| 213 | K | D | -2.1544 | |
| 214 | V | D | 0.0000 | |
| 215 | G | D | 0.0000 | |
| 216 | I | D | 0.0000 | |
| 217 | V | D | 0.0000 | |
| 218 | Y | D | 0.0000 | |
| 219 | N | D | 0.0000 | |
| 220 | Y | D | 0.0000 | |
| 221 | A | D | 0.0000 | |
| 222 | N | D | -1.1932 | |
| 223 | A | D | 0.0000 | |
| 224 | S | D | -0.5709 | |
| 225 | D | D | -0.7715 | |
| 226 | L | D | -0.5254 | |
| 227 | P | D | 0.0000 | |
| 228 | A | D | 0.0000 | |
| 229 | K | D | -1.4346 | |
| 230 | A | D | -0.9965 | |
| 231 | L | D | 0.0000 | |
| 232 | V | D | -0.9724 | |
| 233 | D | D | -1.8599 | |
| 234 | A | D | -1.1356 | |
| 235 | G | D | -1.2107 | |
| 236 | Y | D | -0.9974 | |
| 237 | D | D | -1.2673 | |
| 238 | G | D | 0.0000 | |
| 239 | I | D | 0.0000 | |
| 240 | V | D | 0.0000 | |
| 241 | S | D | 0.0000 | |
| 242 | A | D | 0.0000 | |
| 243 | G | D | 0.0000 | |
| 244 | V | D | 0.0000 | |
| 245 | G | D | 0.0000 | |
| 246 | N | D | -0.3739 | |
| 247 | G | D | 0.0000 | |
| 248 | N | D | 0.0000 | |
| 249 | L | D | 0.0000 | |
| 250 | Y | D | -1.1136 | |
| 251 | K | D | -2.0455 | |
| 252 | T | D | -1.3345 | |
| 253 | V | D | 0.0000 | |
| 254 | F | D | -0.8298 | |
| 255 | D | D | -1.3608 | |
| 256 | T | D | -0.8803 | |
| 257 | L | D | 0.0000 | |
| 258 | A | D | -0.9872 | |
| 259 | T | D | -1.1025 | |
| 260 | A | D | 0.0000 | |
| 261 | A | D | -1.4263 | |
| 262 | K | D | -2.4514 | |
| 263 | N | D | -2.2622 | |
| 264 | G | D | -2.1302 | |
| 265 | T | D | -1.3406 | |
| 266 | A | D | 0.0000 | |
| 267 | V | D | 0.0000 | |
| 268 | V | D | 0.0000 | |
| 269 | R | D | 0.0000 | |
| 270 | S | D | 0.0000 | |
| 271 | S | D | 0.0000 | |
| 272 | R | D | -0.3193 | |
| 273 | V | D | 0.0000 | |
| 274 | P | D | -0.1749 | |
| 275 | T | D | -0.1089 | |
| 276 | G | D | -0.1518 | |
| 277 | A | D | -0.3567 | |
| 278 | T | D | 0.0000 | |
| 279 | T | D | -0.6892 | |
| 280 | Q | D | -1.4924 | |
| 281 | D | D | -1.4702 | |
| 282 | A | D | 0.0000 | |
| 283 | E | D | -1.0972 | |
| 284 | V | D | 0.0000 | |
| 285 | D | D | -2.5084 | |
| 286 | D | D | 0.0000 | |
| 287 | A | D | -1.5473 | |
| 288 | K | D | -2.1091 | |
| 289 | Y | D | -1.3162 | |
| 290 | G | D | -1.4373 | |
| 291 | F | D | 0.0000 | |
| 292 | V | D | 0.0000 | |
| 293 | A | D | 0.0000 | |
| 294 | S | D | 0.0000 | |
| 295 | G | D | -0.6687 | |
| 296 | T | D | -0.3246 | |
| 297 | L | D | 0.0000 | |
| 298 | N | D | -0.2603 | |
| 299 | P | D | 0.0000 | |
| 300 | Q | D | 0.0000 | |
| 301 | K | D | 0.0000 | |
| 302 | A | D | 0.0000 | |
| 303 | R | D | 0.0000 | |
| 304 | V | D | 0.0000 | |
| 305 | L | D | 0.0000 | |
| 306 | L | D | 0.0000 | |
| 307 | Q | D | 0.0000 | |
| 308 | L | D | 0.0000 | |
| 309 | A | D | 0.0000 | |
| 310 | L | D | 0.0000 | |
| 311 | T | D | -0.8893 | |
| 312 | Q | D | -1.6914 | |
| 313 | T | D | -1.9650 | |
| 314 | K | D | -2.7772 | |
| 315 | D | D | -2.5358 | |
| 316 | P | D | -1.9484 | |
| 317 | Q | D | -2.4764 | |
| 318 | Q | D | -2.8657 | |
| 319 | I | D | 0.0000 | |
| 320 | Q | D | 0.0000 | |
| 321 | Q | D | -2.1762 | |
| 322 | I | D | 0.0000 | |
| 323 | F | D | 0.0000 | |
| 324 | N | D | -2.0494 | |
| 325 | Q | D | -0.9576 | |
| 326 | Y | D | -0.2516 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.4479 | 3.1823 | View | CSV | PDB |
| 4.5 | -0.4857 | 3.1825 | View | CSV | PDB |
| 5.0 | -0.5276 | 3.1831 | View | CSV | PDB |
| 5.5 | -0.5659 | 3.1849 | View | CSV | PDB |
| 6.0 | -0.5918 | 3.1899 | View | CSV | PDB |
| 6.5 | -0.5986 | 3.2006 | View | CSV | PDB |
| 7.0 | -0.5878 | 3.2181 | View | CSV | PDB |
| 7.5 | -0.566 | 3.2399 | View | CSV | PDB |
| 8.0 | -0.5375 | 3.2637 | View | CSV | PDB |
| 8.5 | -0.5024 | 3.2881 | View | CSV | PDB |
| 9.0 | -0.4582 | 3.3125 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine