Project name: NOTCH3_ECD [mutate: RP75A]

Status: done

Started: 2026-03-27 02:00:36
Chain sequence(s) A: APPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERCQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRCQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCTEDVDECQLQPNACHNGGTCFNTLGGHSCVCVNGWTGESCSQNIDDCATAVCFHGATCHDRVASFYCACPMGKTGLLCHLDDACVSNPCHEDAICDTNPVNGRAICTCPPGFTGGACDQDVDECSIGANPCEHLGRCVNTQGSFLCQCGRGYTGPRCETDVNECLSGPCRNQATCLDRIGQFTCICMAGFTGTYCEVDIDECQSSPCVNGGVCKDRVNGFSCTCPSGFSGSTCQLDVDECASTPCRNGAKCVDQPDGYECRCAEGFEGTLCDRNVDDCSPDPCHHGRCVDGIASFSCACAPGYTGTRCESQVDECRSQPCRHGGKCLDLVDKYLCRCPSGTTGVNCEVNIDDCASNPCTFGVCRDGINRYDCVCQPGFTGPLCNVEINECASSPCGEGGSCVDGENGFRCLCPPGSLPPLCLPPSHPCAHEPCSHGICYDAPGGFRCVCEPGWSGPRCSQSLARDACESQPCRAGGTCSSDGMGFHCTCPPGVQGRQCELLSPCTPNPCEHGGRCESAPGQLPVCSCPQGWQGPRCQQDVDECAGPAPCGPHGICTNLAGSFSCTCHGGYTGPSCDQDINDCDPNPCLNGGSCQDGVGSFSCSCLPGFAGPRCARDVDECLSNPCGPGTCTDHVASFTCTCPPGYGGFHCEQDLPDCSPSSCFNGGTCVDGVNSFSCLCRPGYTGAHCQHEADPCLSRPCLHGGVCSAAHPGFRCTCLESFTGPQCQTLVDWCSRQPCQNGGRCVQTGAYCLCPPGWSGRLCDIRSLPCREAAAQIGVRLEQLCQAGGQCVDEDSSHYCVCPEGRTGSHCEQEVDPCLAQPCQHGGTCRGYMGGYMCECLPGYNGDNCEDDVDECASQPCQHGGSCIDLVARYLCSCPPGTLGVLCEINEDDCGPGPPLDSGPRCLHNGTCVDLVGGFRCTCPPGYTGLRCEADINECRSGACHAAHTRDCLQDPGGGFRCLCHAGFSGPRCQTVLSPCESQPCQHGGQCRPSPGPGGGLTFTCHCAQPFWGPRCERVARSCRELQCPVGVPCQQTPRGPRCACPPGLSGPSCRSFPGSPPGASNASCAAAPCLHGGSCRPAPLAPFFRCACAQGWTGPRCEAPAAAPEVSEEPRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPGSEPRARR
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues RP75A
Energy difference between WT (input) and mutated protein (by FoldX) 4.36283 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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 A 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.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       FoldX:    Building mutant model                                                       (00:10:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/122e53e119cd5cd/tmp/folded.pdb                (00:10:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:09)
Show buried residues

Minimal score value
-4.4951
Maximal score value
2.9798
Average score
-0.8575
Total score value
-1313.646

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
40 A A -0.7267
41 P A -0.3299
42 P A -0.9573
43 C A -0.6445
44 L A 0.3681
45 D A -1.3036
46 G A -0.9086
47 S A -0.9849
48 P A -0.7792
49 C A -0.9383
50 A A -1.0683
51 N A -1.5034
52 G A -1.1576
53 G A 0.0000
54 R A -1.5559
55 C A 0.0000
56 T A -0.9116
57 Q A -1.6987
58 L A -1.2467
59 P A -1.2591
60 S A -1.7039
61 R A -2.9090
62 E A -2.7057
63 A A 0.0000
64 A A -1.1078
65 C A -0.5139
66 L A 0.6405
67 C A -0.1473
68 P A -0.1980
69 P A -0.4544
70 G A -1.0217
71 W A -0.7667
72 V A -0.6871
73 G A -0.6894
74 E A -1.5835
75 P A -1.1074 mutated: RP75A
76 C A 0.0000
77 Q A -1.3642
78 L A -1.3435
79 E A -2.2869
80 D A -1.6182
81 P A -1.3738
82 C A -0.9358
83 H A -1.5960
84 S A -1.1446
85 G A -0.8458
86 P A -0.3778
87 C A -0.7040
88 A A -0.4962
89 G A -0.9735
90 R A -1.6270
91 G A -1.0035
92 V A 0.5410
93 C A -0.1242
94 Q A -0.6076
95 S A -0.4504
96 S A -0.1018
97 V A 0.5588
98 V A 1.5197
99 A A 0.6001
100 G A -0.2346
101 T A -0.1523
102 A A 0.0000
103 R A -1.3894
104 F A -0.5627
105 S A -0.7654
106 C A -0.8467
107 R A -1.6411
108 C A -1.0474
109 P A -1.1929
110 R A -1.6352
111 G A 0.0000
112 F A -0.0223
113 R A -0.5439
114 G A -0.5035
115 P A -0.7101
116 D A -0.7063
117 C A 0.0000
118 S A -0.0411
119 L A 0.4853
120 P A 0.2372
121 D A 0.0204
122 P A 0.2300
123 C A 0.4568
124 L A 0.9002
125 S A 0.3307
126 S A -0.0837
127 P A -0.3587
128 C A -1.1645
129 A A -1.6450
130 H A -1.7059
131 G A -1.2837
132 A A -1.5597
133 R A -1.8418
134 C A -0.2098
135 S A -0.1023
136 V A 0.1336
137 G A -0.5891
138 P A -1.1929
139 D A -2.2178
140 G A -1.4387
141 R A -1.7900
142 F A -0.4813
143 L A 0.0536
144 C A -0.7396
145 S A -0.9437
146 C A -1.3463
147 P A -0.8341
148 P A -0.5143
149 G A -0.8312
150 Y A -1.8276
151 Q A -2.4238
152 G A -2.4799
153 R A -2.4100
154 S A -1.9195
155 C A 0.0000
156 R A -2.9419
157 S A -2.2829
158 D A -1.9157
159 V A -1.1205
160 D A -1.0880
161 E A -1.4448
162 C A -1.4199
163 R A -1.6713
164 V A 0.1434
165 G A -1.0002
166 E A -2.3835
167 P A -1.6989
168 C A 0.0000
169 R A -3.0121
170 H A -2.0983
171 G A -1.7589
172 G A -1.7407
173 T A -1.2817
174 C A -1.4438
175 L A -0.6762
176 N A -1.1837
177 T A -0.8056
178 P A -0.9601
179 G A -1.0949
180 S A -0.8375
181 F A -0.9728
182 R A -1.8839
183 C A -1.6451
184 Q A -1.5456
185 C A -1.2705
186 P A -0.6382
187 A A 0.0248
188 G A 0.1188
189 Y A -0.3992
190 T A -0.6839
191 G A -0.9614
192 P A -1.1039
193 L A -1.3945
194 C A 0.0000
195 E A -1.7942
196 N A -1.5621
197 P A -0.3440
198 A A 0.3985
199 V A 1.1448
200 P A 0.0466
201 C A -0.2115
202 A A 0.2957
203 P A 0.0276
204 S A -0.6870
205 P A -1.1049
206 C A -2.0640
207 R A -2.7521
208 N A -1.8095
209 G A -1.2811
210 G A -1.4800
211 T A -1.1756
212 C A -1.8322
213 R A -2.9218
214 Q A -2.4024
215 S A -1.7935
216 G A -1.2959
217 D A -1.2203
218 L A 0.4954
219 T A -0.6066
220 Y A -1.6302
221 D A -2.7976
222 C A 0.0000
223 A A -0.9215
224 C A -0.7799
225 L A 0.1441
226 P A -0.0227
227 G A -0.5078
228 F A -0.9550
229 E A -1.9693
230 G A -1.9248
231 Q A -2.2892
232 N A -2.1811
233 C A 0.0000
234 E A -1.8189
235 V A -0.5993
236 N A -0.6181
237 V A -0.8619
238 D A -1.7685
239 D A -1.9549
240 C A -1.5748
241 P A -1.4133
242 G A -1.3587
243 H A -1.6550
244 R A -2.0062
245 C A -0.9736
246 L A 0.0678
247 N A -0.6891
248 G A -0.6095
249 G A -0.8036
250 T A -0.6449
251 C A -0.8813
252 V A -0.4649
253 D A -1.0839
254 G A -0.3456
255 V A 0.6364
256 N A -0.8462
257 T A -0.8153
258 Y A -1.4263
259 N A -1.8474
260 C A -1.3268
261 Q A -1.3942
262 C A -1.0983
263 P A -0.6703
264 P A -0.7999
265 E A -1.3534
266 W A -1.2499
267 T A -1.3848
268 G A -1.4051
269 Q A -1.8693
270 F A -1.3516
271 C A 0.0000
272 T A -1.2083
273 E A -2.1289
274 D A -1.5505
275 V A -1.1643
276 D A -1.3581
277 E A -1.3674
278 C A -0.9525
279 Q A -1.2375
280 L A -0.1504
281 Q A -1.5579
282 P A -1.5230
283 N A -2.1823
284 A A -1.3757
285 C A 0.0000
286 H A -2.1235
287 N A -1.6671
288 G A -0.9746
289 G A -0.1891
290 T A 0.6666
291 C A 0.3591
292 F A 1.4361
293 N A -0.1545
294 T A 0.2778
295 L A 0.6461
296 G A -0.5450
297 G A -0.3673
298 H A -0.4665
299 S A 0.1092
300 C A 0.6473
301 V A 1.9178
302 C A 0.3796
303 V A 0.6117
304 N A -0.3472
305 G A 0.0000
306 W A -0.5037
307 T A -0.9048
308 G A -1.3144
309 E A -2.0441
310 S A -1.5628
311 C A 0.0000
312 S A -1.6685
313 Q A -1.8278
314 N A -1.3319
315 I A -0.8362
316 D A -2.0112
317 D A -0.9988
318 C A -0.4592
319 A A -0.2643
320 T A 0.0346
321 A A 0.8392
322 V A 2.0214
323 C A 1.6995
324 F A 1.1273
325 H A -0.5670
326 G A -0.4117
327 A A 0.2498
328 T A 0.2559
329 C A 0.4546
330 H A -0.8086
331 D A -1.3924
332 R A -1.5096
333 V A -0.0900
334 A A -0.3231
335 S A -0.5326
336 F A 0.1195
337 Y A 0.8640
338 C A 0.0000
339 A A 0.5746
340 C A 0.5237
341 P A 0.1499
342 M A 0.7804
343 G A -0.0942
344 K A -1.0416
345 T A -0.5335
346 G A 0.5559
347 L A 2.1982
348 L A 1.6968
349 C A 0.0000
350 H A 0.0108
351 L A -1.1139
352 D A -2.3126
353 D A -1.5656
354 A A -1.2432
355 C A -0.3950
356 V A 0.6190
357 S A -0.1083
358 N A -0.9703
359 P A -0.7848
360 C A -1.0585
361 H A -1.9398
362 E A -2.4311
363 D A -1.6550
364 A A -0.3811
365 I A 1.2553
366 C A 0.2120
367 D A -1.0388
368 T A 0.0000
369 N A -0.8233
370 P A -0.1393
371 V A 0.8705
372 N A -1.3110
373 G A -1.9069
374 R A -2.3600
375 A A 0.0000
376 I A 0.3659
377 C A 0.0818
378 T A 0.5645
379 C A -0.0831
380 P A -0.0902
381 P A -0.3648
382 G A -0.7657
383 F A -1.3278
384 T A -1.2253
385 G A -1.4127
386 G A -0.8971
387 A A -1.0112
388 C A 0.0000
389 D A -2.9069
390 Q A -2.5987
391 D A -2.0294
392 V A -0.9323
393 D A -0.8482
394 E A -0.2152
395 C A -0.1176
396 S A 0.1678
397 I A 1.2606
398 G A 0.1468
399 A A -0.5072
400 N A -1.4461
401 P A -0.9672
402 C A 0.0000
403 E A -2.2889
404 H A -1.6256
405 L A -0.0664
406 G A 0.0000
407 R A -2.1604
408 C A 0.0000
409 V A 0.0563
410 N A -0.4505
411 T A -0.4775
412 Q A -1.6474
413 G A -1.2871
414 S A -0.3212
415 F A 0.3533
416 L A 0.6682
417 C A -0.9974
418 Q A -1.5756
419 C A -1.6408
420 G A -1.3490
421 R A -2.0364
422 G A -1.4160
423 Y A -1.3533
424 T A -1.6074
425 G A -1.4094
426 P A -1.1241
427 R A -2.3161
428 C A 0.0000
429 E A -2.3962
430 T A -1.8324
431 D A -2.1900
432 V A -1.1129
433 N A -1.0065
434 E A -1.0939
435 C A -0.2668
436 L A 0.9114
437 S A 0.0766
438 G A -0.4967
439 P A -0.4113
440 C A -0.8145
441 R A -2.2036
442 N A -2.1475
443 Q A -1.7024
444 A A -0.4181
445 T A 0.2311
446 C A 0.2944
447 L A -0.1035
448 D A -1.3314
449 R A -1.8343
450 I A -0.2620
451 G A 0.0000
452 Q A -1.6416
453 F A -0.6343
454 T A 0.0809
455 C A 0.8463
456 I A 1.9759
457 C A 0.9182
458 M A 0.3570
459 A A 0.3599
460 G A -0.6120
461 F A -0.2240
462 T A -0.0196
463 G A -0.0218
464 T A 0.2495
465 Y A 0.2060
466 C A 0.0000
467 E A -1.0680
468 V A -0.3476
469 D A -1.8451
470 I A -1.4604
471 D A -3.0740
472 E A -2.9464
473 C A -2.1394
474 Q A -2.2232
475 S A -1.3283
476 S A -0.4858
477 P A -0.0281
478 C A 0.3348
479 V A 0.5988
480 N A -0.7228
481 G A -0.2479
482 G A 0.3792
483 V A 1.2441
484 C A -0.4952
485 K A -2.1985
486 D A -3.5392
487 R A -2.8421
488 V A -0.5447
489 N A -1.4833
490 G A -1.4319
491 F A -1.4517
492 S A -0.7210
493 C A 0.2304
494 T A 0.3877
495 C A 0.3772
496 P A -0.3709
497 S A -0.9874
498 G A -2.0143
499 F A -0.9835
500 S A -0.3827
501 G A -0.5009
502 S A -0.2131
503 T A 0.0817
504 C A 0.0000
505 Q A -0.9267
506 L A -0.2022
507 D A -2.4314
508 V A -1.8250
509 D A -2.9941
510 E A -2.9857
511 C A -1.8936
512 A A -1.0315
513 S A -0.7347
514 T A -0.9261
515 P A -0.8509
516 C A 0.0000
517 R A -3.1799
518 N A -3.0303
519 G A -2.3270
520 A A -2.8814
521 K A -3.0101
522 C A -2.4956
523 V A -2.3241
524 D A -3.6871
525 Q A -3.3543
526 P A -2.7335
527 D A -3.0120
528 G A -2.4330
529 Y A -2.4957
530 E A -2.8428
531 C A -2.5021
532 R A -3.1283
533 C A -2.8654
534 A A -1.9157
535 E A -1.8038
536 G A -0.9748
537 F A -2.1917
538 E A -2.8129
539 G A -1.7944
540 T A -1.4700
541 L A -1.9797
542 C A 0.0000
543 D A -3.5574
544 R A -3.5637
545 N A -2.1323
546 V A -1.3990
547 D A -2.1357
548 D A -1.4205
549 C A -1.6543
550 S A -1.6746
551 P A -1.6108
552 D A -2.6894
553 P A -1.9879
554 C A 0.0000
555 H A -2.5984
556 H A -2.0639
557 G A -1.8436
558 R A -2.1058
559 C A 0.0000
560 V A 0.4095
561 D A -0.6178
562 G A 0.4402
563 I A 1.1953
564 A A -0.0087
565 S A 0.1209
566 F A -0.0408
567 S A -0.1457
568 C A -1.0148
569 A A -0.3919
570 C A -1.1227
571 A A -0.8606
572 P A -0.5141
573 G A -0.9630
574 Y A -1.1726
575 T A -1.0838
576 G A -1.3447
577 T A -1.0527
578 R A -2.3810
579 C A 0.0000
580 E A -2.7560
581 S A -1.9200
582 Q A -1.7672
583 V A -1.6880
584 D A -2.5401
585 E A -2.7543
586 C A 0.0000
587 R A -3.0728
588 S A -2.0406
589 Q A -2.9157
590 P A -1.6004
591 C A -1.8138
592 R A -2.7775
593 H A -1.6101
594 G A -1.9873
595 G A -2.2481
596 K A -2.8547
597 C A 0.0000
598 L A -1.0258
599 D A -2.0785
600 L A -0.0205
601 V A 0.0787
602 D A -2.1386
603 K A -1.8643
604 Y A -0.7457
605 L A 0.3721
606 C A -1.0387
607 R A -2.0864
608 C A -1.2930
609 P A -1.2305
610 S A -0.4614
611 G A -0.5585
612 T A 0.0000
613 T A 0.1701
614 G A 0.4485
615 V A 1.3807
616 N A -0.5055
617 C A 0.0000
618 E A -0.5067
619 V A 0.7312
620 N A -0.5151
621 I A 0.0668
622 D A -2.0819
623 D A -2.8081
624 C A 0.0000
625 A A -1.0934
626 S A -1.2371
627 N A -1.3753
628 P A -0.4767
629 C A -0.0666
630 T A 0.3697
631 F A 0.8671
632 G A 0.5302
633 V A 1.1273
634 C A -0.7342
635 R A -2.7079
636 D A -2.5316
637 G A -1.8240
638 I A -0.3018
639 N A -1.8995
640 R A -3.0112
641 Y A -2.7733
642 D A -2.3540
643 C A -0.5803
644 V A 0.3717
645 C A 0.1715
646 Q A -0.8830
647 P A -1.2695
648 G A 0.0000
649 F A -0.6372
650 T A 0.1826
651 G A 0.1937
652 P A -0.1868
653 L A 0.7059
654 C A 0.0000
655 N A -0.4386
656 V A 0.4514
657 E A -1.5507
658 I A -0.8655
659 N A -1.7735
660 E A -1.7178
661 C A -0.8067
662 A A -0.4921
663 S A -0.4862
664 S A -0.3323
665 P A -0.3975
666 C A -0.1429
667 G A -0.6757
668 E A -2.0767
669 G A -1.2564
670 G A -0.4739
671 S A -0.2896
672 C A -0.0854
673 V A -0.3240
674 D A -2.3959
675 G A -2.4508
676 E A -3.3027
677 N A -2.8593
678 G A -1.8640
679 F A -1.3450
680 R A -1.2326
681 C A 0.0735
682 L A 1.1661
683 C A 0.4359
684 P A -0.2130
685 P A -0.2246
686 G A -0.3490
687 S A 0.1593
688 L A 1.0356
689 P A 0.5206
690 P A 0.2803
691 L A 0.9125
692 C A 0.0000
693 L A 0.7691
694 P A -0.0669
695 P A -0.3002
696 S A -0.5355
697 H A -0.6960
698 P A -0.8857
699 C A -0.9234
700 A A -1.0571
701 H A -1.9006
702 E A -1.7589
703 P A -1.3198
704 C A -0.6391
705 S A -0.9934
706 H A -0.6579
707 G A 0.1042
708 I A 1.8831
709 C A 0.5597
710 Y A 0.3857
711 D A -1.4867
712 A A -0.9746
713 P A -0.9207
714 G A -0.9011
715 G A -0.6505
716 F A -0.3388
717 R A -1.1305
718 C A -0.1267
719 V A 0.9320
720 C A -0.2185
721 E A -0.8107
722 P A -0.7323
723 G A -0.8218
724 W A -0.9158
725 S A -1.1162
726 G A -1.3034
727 P A -1.4280
728 R A -2.4127
729 C A 0.0000
730 S A -1.4038
731 Q A -1.3839
732 S A -0.0816
733 L A 0.9694
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1517 V A 1.8810
1518 L A 2.2591
1519 L A 0.9866
1520 P A -0.0317
1521 P A -0.4374
1522 E A -2.6894
1523 E A -2.7116
1524 L A 0.0000
1525 L A -1.2785
1526 R A -2.5907
1527 S A -1.7116
1528 S A -1.2059
1529 A A -1.3581
1530 D A -1.6099
1531 F A -0.4327
1532 L A -0.2077
1533 Q A 0.0000
1534 R A -0.5463
1535 L A 0.5406
1536 S A 0.0000
1537 A A 0.3126
1538 I A 1.8072
1539 L A 1.3924
1540 R A 0.1585
1541 T A 0.2272
1542 S A 0.0555
1543 L A -0.3223
1544 R A -1.7072
1545 F A -0.7231
1546 R A -0.9468
1547 L A -0.2938
1548 D A -0.8272
1549 A A -0.7914
1550 H A -1.3668
1551 G A -1.1663
1552 Q A -1.3592
1553 A A -0.2979
1554 M A 0.7951
1555 V A 1.4439
1556 F A 2.2484
1557 P A 0.9291
1558 Y A 1.0378
1559 H A -1.2540
1560 R A -2.2930
1561 P A -1.4838
1562 S A -1.2974
1563 P A -1.1869
1564 G A -1.2773
1565 S A -1.8736
1566 E A -2.7428
1567 P A -2.4439
1568 R A -3.3278
1569 A A -2.5674
1570 R A -3.3163
1571 R A -2.9674
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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 -0.2186 5.5736 View CSV PDB
4.5 -0.3063 5.5748 View CSV PDB
5.0 -0.4126 5.5782 View CSV PDB
5.5 -0.5234 5.5875 View CSV PDB
6.0 -0.6269 5.6075 View CSV PDB
6.5 -0.7155 5.6367 View CSV PDB
7.0 -0.7888 5.6641 View CSV PDB
7.5 -0.8514 5.6804 View CSV PDB
8.0 -0.9063 5.6874 View CSV PDB
8.5 -0.9511 5.6896 View CSV PDB
9.0 -0.9815 5.6896 View CSV PDB