| Chain sequence(s) |
A: DREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDG
B: DREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDG input PDB |
| Selected Chain(s) | A,B |
| 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:05)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/86b1250edecc23d/tmp/folded.pdb (00:12:05)
[INFO] Main: Simulation completed successfully. (00:14:56)
|
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 |
|---|---|---|---|---|
| 3 | D | A | -2.9626 | |
| 4 | R | A | -2.8085 | |
| 5 | E | A | -3.2051 | |
| 6 | Q | A | -3.2505 | |
| 7 | L | A | -2.0906 | |
| 8 | V | A | 0.0000 | |
| 9 | Q | A | -1.7251 | |
| 10 | K | A | -1.6589 | |
| 11 | A | A | 0.0000 | |
| 12 | R | A | -1.4688 | |
| 13 | L | A | 0.0000 | |
| 14 | A | A | 0.0000 | |
| 15 | E | A | -2.2584 | |
| 16 | Q | A | -1.6551 | |
| 17 | A | A | 0.0000 | |
| 18 | E | A | -2.7278 | |
| 19 | R | A | -2.0963 | |
| 20 | Y | A | -1.9325 | |
| 21 | D | A | -2.3738 | |
| 22 | D | A | -1.8376 | |
| 23 | M | A | 0.0000 | |
| 24 | A | A | 0.0000 | |
| 25 | A | A | -1.0660 | |
| 26 | A | A | 0.0000 | |
| 27 | M | A | 0.0000 | |
| 28 | K | A | -1.4298 | |
| 29 | N | A | -2.1495 | |
| 30 | V | A | 0.0000 | |
| 31 | T | A | 0.0000 | |
| 32 | E | A | -2.4511 | |
| 33 | L | A | -1.6485 | |
| 34 | N | A | -2.5689 | |
| 35 | E | A | -2.5742 | |
| 36 | P | A | -1.7598 | |
| 37 | L | A | -1.1694 | |
| 38 | S | A | -1.4112 | |
| 39 | N | A | -1.9792 | |
| 40 | E | A | -2.3293 | |
| 41 | E | A | 0.0000 | |
| 42 | R | A | 0.0000 | |
| 43 | N | A | -1.3379 | |
| 44 | L | A | 0.0000 | |
| 45 | L | A | 0.0000 | |
| 46 | S | A | -0.4410 | |
| 47 | V | A | 0.0103 | |
| 48 | A | A | 0.0000 | |
| 49 | Y | A | 0.0000 | |
| 50 | K | A | -1.0360 | |
| 51 | N | A | -1.4817 | |
| 52 | V | A | -0.9388 | |
| 53 | V | A | 0.0000 | |
| 54 | G | A | -0.8882 | |
| 55 | A | A | -0.8679 | |
| 56 | R | A | -1.3059 | |
| 57 | R | A | -1.2252 | |
| 58 | S | A | -1.1415 | |
| 59 | S | A | 0.0000 | |
| 60 | W | A | -1.2466 | |
| 61 | R | A | -1.5880 | |
| 62 | V | A | -0.8708 | |
| 63 | I | A | 0.0000 | |
| 64 | S | A | -1.4315 | |
| 65 | S | A | -1.0887 | |
| 66 | I | A | -1.2506 | |
| 67 | E | A | 0.0000 | |
| 68 | Q | A | -2.4449 | |
| 69 | K | A | -2.8025 | |
| 70 | T | A | 0.0000 | |
| 71 | S | A | -2.9816 | |
| 72 | A | A | -2.1314 | |
| 73 | D | A | -3.0156 | |
| 74 | G | A | -2.8338 | |
| 75 | N | A | -3.4847 | |
| 76 | E | A | -3.9894 | |
| 77 | K | A | -3.7914 | |
| 78 | K | A | -3.3993 | |
| 79 | I | A | -3.4836 | |
| 80 | E | A | -3.6258 | |
| 81 | M | A | -2.4798 | |
| 82 | V | A | 0.0000 | |
| 83 | R | A | -3.0470 | |
| 84 | A | A | -2.1130 | |
| 85 | Y | A | 0.0000 | |
| 86 | R | A | -2.4287 | |
| 87 | E | A | -2.8925 | |
| 88 | K | A | -2.8374 | |
| 89 | I | A | 0.0000 | |
| 90 | E | A | -2.4644 | |
| 91 | K | A | -3.1502 | |
| 92 | E | A | -2.0789 | |
| 93 | L | A | 0.0000 | |
| 94 | E | A | -2.3055 | |
| 95 | A | A | -1.5567 | |
| 96 | V | A | -1.1543 | |
| 97 | C | A | 0.0000 | |
| 98 | Q | A | -1.6458 | |
| 99 | D | A | -1.1911 | |
| 100 | V | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | S | A | -1.4912 | |
| 103 | L | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | D | A | -2.7029 | |
| 106 | N | A | -2.7290 | |
| 107 | Y | A | -2.2015 | |
| 108 | L | A | 0.0000 | |
| 109 | I | A | -1.7025 | |
| 110 | K | A | -2.7589 | |
| 111 | N | A | -2.5704 | |
| 112 | C | A | 0.0000 | |
| 113 | S | A | -1.6670 | |
| 114 | E | A | -2.3894 | |
| 115 | T | A | -1.4325 | |
| 116 | Q | A | -0.9695 | |
| 117 | Y | A | -0.2880 | |
| 118 | E | A | -0.2843 | |
| 119 | S | A | 0.0000 | |
| 120 | K | A | -0.8786 | |
| 121 | V | A | 0.0000 | |
| 122 | F | A | 0.0264 | |
| 123 | Y | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | K | A | -0.6582 | |
| 126 | M | A | 0.0000 | |
| 127 | K | A | -0.7646 | |
| 128 | G | A | 0.0000 | |
| 129 | D | A | 0.0000 | |
| 130 | Y | A | 0.0000 | |
| 131 | Y | A | -0.5692 | |
| 132 | R | A | -0.6094 | |
| 133 | Y | A | 0.0000 | |
| 134 | L | A | -0.6797 | |
| 135 | A | A | 0.0000 | |
| 136 | E | A | -0.7812 | |
| 137 | V | A | 0.0000 | |
| 138 | A | A | -1.2630 | |
| 139 | T | A | -1.4698 | |
| 140 | G | A | -2.1054 | |
| 141 | E | A | -3.0906 | |
| 142 | K | A | -3.0056 | |
| 143 | R | A | -2.4577 | |
| 144 | A | A | -1.8067 | |
| 145 | T | A | -1.7013 | |
| 146 | V | A | 0.0000 | |
| 147 | V | A | -1.5832 | |
| 148 | E | A | -2.4653 | |
| 149 | S | A | -1.6786 | |
| 150 | S | A | 0.0000 | |
| 151 | E | A | -2.1939 | |
| 152 | K | A | -2.9224 | |
| 153 | A | A | 0.0000 | |
| 154 | Y | A | 0.0000 | |
| 155 | S | A | -2.1590 | |
| 156 | E | A | -3.1127 | |
| 157 | A | A | 0.0000 | |
| 158 | H | A | -2.5301 | |
| 159 | E | A | -3.4394 | |
| 160 | I | A | -2.3103 | |
| 161 | S | A | 0.0000 | |
| 162 | K | A | -3.6460 | |
| 163 | E | A | -3.2528 | |
| 164 | H | A | -2.0814 | |
| 165 | M | A | 0.0000 | |
| 166 | Q | A | -1.8359 | |
| 167 | P | A | -1.4268 | |
| 168 | T | A | 0.0000 | |
| 169 | H | A | -0.7948 | |
| 170 | P | A | -0.6384 | |
| 171 | I | A | -0.2929 | |
| 172 | R | A | -0.7448 | |
| 173 | L | A | 0.0000 | |
| 174 | G | A | -0.0679 | |
| 175 | L | A | 0.0000 | |
| 176 | A | A | 0.0000 | |
| 177 | L | A | -0.1054 | |
| 178 | N | A | -0.0123 | |
| 179 | Y | A | 0.0000 | |
| 180 | S | A | 0.0000 | |
| 181 | V | A | -0.4442 | |
| 182 | F | A | 0.0000 | |
| 183 | Y | A | -1.1465 | |
| 184 | Y | A | -1.4080 | |
| 185 | E | A | -2.2075 | |
| 186 | I | A | 0.0000 | |
| 187 | Q | A | -1.6425 | |
| 188 | N | A | -2.2938 | |
| 189 | A | A | -1.7330 | |
| 190 | P | A | -1.7616 | |
| 191 | E | A | -2.4853 | |
| 192 | Q | A | -2.1633 | |
| 193 | A | A | 0.0000 | |
| 194 | C | A | -1.7640 | |
| 195 | H | A | -2.1697 | |
| 196 | L | A | -1.1645 | |
| 197 | A | A | 0.0000 | |
| 198 | K | A | -2.7075 | |
| 199 | T | A | -1.5184 | |
| 200 | A | A | -1.2353 | |
| 201 | F | A | -1.3806 | |
| 202 | D | A | -1.8875 | |
| 203 | D | A | -1.6514 | |
| 204 | A | A | 0.0000 | |
| 205 | I | A | 0.2389 | |
| 206 | A | A | -0.6886 | |
| 207 | E | A | -1.7348 | |
| 208 | L | A | -0.5355 | |
| 209 | D | A | -1.8032 | |
| 210 | T | A | -1.3339 | |
| 211 | L | A | -1.6916 | |
| 212 | N | A | -2.7790 | |
| 213 | E | A | -3.3125 | |
| 214 | D | A | -3.3942 | |
| 215 | S | A | -2.6620 | |
| 216 | Y | A | -1.8973 | |
| 217 | K | A | -2.6967 | |
| 218 | D | A | -2.3194 | |
| 219 | S | A | 0.0000 | |
| 220 | T | A | -0.4278 | |
| 221 | L | A | -0.2037 | |
| 222 | I | A | -0.5869 | |
| 223 | M | A | 0.0000 | |
| 224 | Q | A | -1.4090 | |
| 225 | L | A | -0.7322 | |
| 226 | L | A | 0.0000 | |
| 227 | R | A | -2.7563 | |
| 228 | D | A | -1.9911 | |
| 229 | N | A | -0.9227 | |
| 230 | L | A | 0.0000 | |
| 231 | T | A | -1.2636 | |
| 232 | L | A | 0.3255 | |
| 233 | W | A | -0.0915 | |
| 234 | T | A | -0.7182 | |
| 235 | S | A | -1.0431 | |
| 236 | D | A | -2.7383 | |
| 237 | Q | A | -3.5561 | |
| 238 | Q | A | -3.6884 | |
| 239 | D | A | -4.2730 | |
| 240 | D | A | -4.0959 | |
| 241 | D | A | -3.6461 | |
| 242 | G | A | -1.9220 | |
| 545 | D | B | -2.9024 | |
| 546 | R | B | -2.7365 | |
| 547 | E | B | -3.1914 | |
| 548 | Q | B | -3.3264 | |
| 549 | L | B | -2.2380 | |
| 550 | V | B | -2.2136 | |
| 551 | Q | B | -2.1436 | |
| 552 | K | B | -2.0724 | |
| 553 | A | B | 0.0000 | |
| 554 | R | B | -2.5161 | |
| 555 | L | B | 0.0000 | |
| 556 | A | B | 0.0000 | |
| 557 | E | B | -2.5829 | |
| 558 | Q | B | -2.2992 | |
| 559 | A | B | 0.0000 | |
| 560 | E | B | -2.8740 | |
| 561 | R | B | -2.0378 | |
| 562 | Y | B | -1.9937 | |
| 563 | D | B | -2.2497 | |
| 564 | D | B | -1.6249 | |
| 565 | M | B | 0.0000 | |
| 566 | A | B | 0.0000 | |
| 567 | A | B | -1.0086 | |
| 568 | A | B | 0.0000 | |
| 569 | M | B | 0.0000 | |
| 570 | K | B | -1.5026 | |
| 571 | N | B | -2.2201 | |
| 572 | V | B | 0.0000 | |
| 573 | T | B | 0.0000 | |
| 574 | E | B | -2.7254 | |
| 575 | L | B | -1.7275 | |
| 576 | N | B | -2.6615 | |
| 577 | E | B | -2.6252 | |
| 578 | P | B | -1.8015 | |
| 579 | L | B | -1.1972 | |
| 580 | S | B | -1.4388 | |
| 581 | N | B | -2.0480 | |
| 582 | E | B | -2.4836 | |
| 583 | E | B | 0.0000 | |
| 584 | R | B | 0.0000 | |
| 585 | N | B | -1.3956 | |
| 586 | L | B | 0.0000 | |
| 587 | L | B | 0.0000 | |
| 588 | S | B | -0.5666 | |
| 589 | V | B | -0.1723 | |
| 590 | A | B | 0.0000 | |
| 591 | Y | B | 0.0000 | |
| 592 | K | B | -1.2316 | |
| 593 | N | B | -1.5795 | |
| 594 | V | B | -1.0054 | |
| 595 | V | B | 0.0000 | |
| 596 | G | B | -0.9812 | |
| 597 | A | B | -0.9222 | |
| 598 | R | B | -1.4743 | |
| 599 | R | B | -1.3243 | |
| 600 | S | B | -1.1997 | |
| 601 | S | B | 0.0000 | |
| 602 | W | B | -1.2714 | |
| 603 | R | B | -1.7149 | |
| 604 | V | B | -0.7076 | |
| 605 | I | B | 0.0000 | |
| 606 | S | B | -1.4027 | |
| 607 | S | B | -1.0845 | |
| 608 | I | B | -1.2427 | |
| 609 | E | B | 0.0000 | |
| 610 | Q | B | -2.4396 | |
| 611 | K | B | -2.8639 | |
| 612 | T | B | -3.0985 | |
| 613 | S | B | -3.0589 | |
| 614 | A | B | -2.1376 | |
| 615 | D | B | -3.0062 | |
| 616 | G | B | -2.8748 | |
| 617 | N | B | -3.5765 | |
| 618 | E | B | -4.1185 | |
| 619 | K | B | -4.0220 | |
| 620 | K | B | -3.8245 | |
| 621 | I | B | -3.6895 | |
| 622 | E | B | -3.7270 | |
| 623 | M | B | -2.5439 | |
| 624 | V | B | 0.0000 | |
| 625 | R | B | -2.9149 | |
| 626 | A | B | -1.9775 | |
| 627 | Y | B | 0.0000 | |
| 628 | R | B | -2.2923 | |
| 629 | E | B | -2.7400 | |
| 630 | K | B | -2.6676 | |
| 631 | I | B | 0.0000 | |
| 632 | E | B | -2.6191 | |
| 633 | K | B | -3.3797 | |
| 634 | E | B | -2.4679 | |
| 635 | L | B | 0.0000 | |
| 636 | E | B | -2.8887 | |
| 637 | A | B | -1.8901 | |
| 638 | V | B | -1.3965 | |
| 639 | C | B | 0.0000 | |
| 640 | Q | B | -1.7855 | |
| 641 | D | B | -1.2618 | |
| 642 | V | B | 0.0000 | |
| 643 | L | B | 0.0000 | |
| 644 | S | B | -1.4955 | |
| 645 | L | B | 0.0000 | |
| 646 | L | B | 0.0000 | |
| 647 | D | B | -2.7140 | |
| 648 | N | B | -2.7816 | |
| 649 | Y | B | -2.2845 | |
| 650 | L | B | 0.0000 | |
| 651 | I | B | -1.7307 | |
| 652 | K | B | -2.7996 | |
| 653 | N | B | -2.6494 | |
| 654 | C | B | 0.0000 | |
| 655 | S | B | -1.6784 | |
| 656 | E | B | -2.4046 | |
| 657 | T | B | -1.4391 | |
| 658 | Q | B | -0.9385 | |
| 659 | Y | B | -0.2716 | |
| 660 | E | B | -0.2679 | |
| 661 | S | B | 0.0000 | |
| 662 | K | B | -0.8836 | |
| 663 | V | B | 0.0000 | |
| 664 | F | B | 0.0264 | |
| 665 | Y | B | 0.0000 | |
| 666 | L | B | 0.0000 | |
| 667 | K | B | -0.6650 | |
| 668 | M | B | 0.0000 | |
| 669 | K | B | -0.7409 | |
| 670 | G | B | 0.0000 | |
| 671 | D | B | 0.0000 | |
| 672 | Y | B | 0.0000 | |
| 673 | Y | B | -0.5655 | |
| 674 | R | B | 0.0000 | |
| 675 | Y | B | 0.0000 | |
| 676 | L | B | -0.7624 | |
| 677 | A | B | 0.0000 | |
| 678 | E | B | -0.6976 | |
| 679 | V | B | 0.0000 | |
| 680 | A | B | -1.3010 | |
| 681 | T | B | -1.4620 | |
| 682 | G | B | -2.1011 | |
| 683 | E | B | -3.0852 | |
| 684 | K | B | -3.0212 | |
| 685 | R | B | -2.4902 | |
| 686 | A | B | -1.8566 | |
| 687 | T | B | -1.7277 | |
| 688 | V | B | 0.0000 | |
| 689 | V | B | 0.0000 | |
| 690 | E | B | -2.5046 | |
| 691 | S | B | -1.6900 | |
| 692 | S | B | 0.0000 | |
| 693 | E | B | -2.1568 | |
| 694 | K | B | -2.9272 | |
| 695 | A | B | 0.0000 | |
| 696 | Y | B | 0.0000 | |
| 697 | S | B | -2.1447 | |
| 698 | E | B | -3.1195 | |
| 699 | A | B | 0.0000 | |
| 700 | H | B | -2.4947 | |
| 701 | E | B | -3.4270 | |
| 702 | I | B | -2.3063 | |
| 703 | S | B | 0.0000 | |
| 704 | K | B | -3.5676 | |
| 705 | E | B | -3.1918 | |
| 706 | H | B | -2.0035 | |
| 707 | M | B | 0.0000 | |
| 708 | Q | B | -1.4367 | |
| 709 | P | B | -1.2003 | |
| 710 | T | B | 0.0000 | |
| 711 | H | B | -0.6425 | |
| 712 | P | B | -0.5426 | |
| 713 | I | B | -0.2479 | |
| 714 | R | B | -0.6659 | |
| 715 | L | B | 0.0000 | |
| 716 | G | B | -0.0310 | |
| 717 | L | B | 0.0000 | |
| 718 | A | B | 0.0000 | |
| 719 | L | B | 0.0901 | |
| 720 | N | B | -0.0207 | |
| 721 | Y | B | 0.0000 | |
| 722 | S | B | 0.0000 | |
| 723 | V | B | -0.4335 | |
| 724 | F | B | 0.0000 | |
| 725 | Y | B | -1.2188 | |
| 726 | Y | B | -1.5010 | |
| 727 | E | B | -2.1692 | |
| 728 | I | B | 0.0000 | |
| 729 | Q | B | -1.6343 | |
| 730 | N | B | -2.3162 | |
| 731 | A | B | -1.8358 | |
| 732 | P | B | -1.8580 | |
| 733 | E | B | -2.6532 | |
| 734 | Q | B | -2.4414 | |
| 735 | A | B | 0.0000 | |
| 736 | C | B | -1.5819 | |
| 737 | H | B | -2.1030 | |
| 738 | L | B | -1.0562 | |
| 739 | A | B | 0.0000 | |
| 740 | K | B | -2.0319 | |
| 741 | T | B | -1.2458 | |
| 742 | A | B | -0.8900 | |
| 743 | F | B | -0.7266 | |
| 744 | D | B | -1.5024 | |
| 745 | D | B | -1.4591 | |
| 746 | A | B | 0.0000 | |
| 747 | I | B | 0.3269 | |
| 748 | A | B | -0.6465 | |
| 749 | E | B | -1.6836 | |
| 750 | L | B | -0.5230 | |
| 751 | D | B | -1.8173 | |
| 752 | T | B | -1.2704 | |
| 753 | L | B | -1.6609 | |
| 754 | N | B | -2.8034 | |
| 755 | E | B | -3.3411 | |
| 756 | D | B | -3.4175 | |
| 757 | S | B | -2.6988 | |
| 758 | Y | B | -1.9363 | |
| 759 | K | B | -2.6480 | |
| 760 | D | B | -2.2235 | |
| 761 | S | B | 0.0000 | |
| 762 | T | B | -0.1272 | |
| 763 | L | B | 0.3184 | |
| 764 | I | B | -0.0262 | |
| 765 | M | B | 0.0000 | |
| 766 | Q | B | -0.2806 | |
| 767 | L | B | 0.1476 | |
| 768 | L | B | 0.0000 | |
| 769 | R | B | -1.1466 | |
| 770 | D | B | -1.0272 | |
| 771 | N | B | -0.2484 | |
| 772 | L | B | -0.5923 | |
| 773 | T | B | -0.7940 | |
| 774 | L | B | 0.5969 | |
| 775 | W | B | 0.1018 | |
| 776 | T | B | -0.6552 | |
| 777 | S | B | -1.0169 | |
| 778 | D | B | -2.6897 | |
| 779 | Q | B | -3.5541 | |
| 780 | Q | B | -3.6875 | |
| 781 | D | B | -4.2730 | |
| 782 | D | B | -4.0959 | |
| 783 | D | B | -3.6461 | |
| 784 | G | B | -1.9220 |
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 | -1.0743 | 2.6464 | View | CSV | PDB |
| 4.5 | -1.2014 | 2.4402 | View | CSV | PDB |
| 5.0 | -1.3619 | 2.1671 | View | CSV | PDB |
| 5.5 | -1.53 | 1.8526 | View | CSV | PDB |
| 6.0 | -1.6784 | 1.5258 | View | CSV | PDB |
| 6.5 | -1.7839 | 1.2102 | View | CSV | PDB |
| 7.0 | -1.8389 | 0.9254 | View | CSV | PDB |
| 7.5 | -1.8546 | 0.6774 | View | CSV | PDB |
| 8.0 | -1.8472 | 0.46 | View | CSV | PDB |
| 8.5 | -1.8237 | 0.3746 | View | CSV | PDB |
| 9.0 | -1.783 | 0.4384 | View | CSV | PDB |