Analysis of pair 4h2aA_3j9cA

4h2aA vs 3j9cA

Figure 1: Two structures (Fold1 & Fold2)

Figure 2: Two structures aligned

Missing: Fold1 vs best AF2
Missing: Fold2 vs best AF2
Missing: Fold1 vs best AF3
Missing: Fold2 vs best AF3
Missing: Fold1 vs best ESM2
Missing: Fold2 vs best ESM2
Missing: Fold1 vs best ESM3
Missing: Fold2 vs best ESM3
[missing] 4h2aA vs. 3j9cA (unaligned) — interactive
[missing] 4h2aA vs. 3j9cA (aligned) — interactive

Figure 3: Deep-MSA contact map panel

Figure 4: Best clusters contact map panel

Figure 5: All clusters contact-map mosaic (small multiples).

Per-cluster contact maps

Figure 6: Aligned per-residue ΔΔG (seq alignment overlay).

Figure 7: Phylogenetic tree with per-cluster heatmap.

Cluster metrics table

clusternneffAF2_TM1AF2_TM2AF3_TM1AF3_TM2RE-MSAT-COMRE-MSAT1RE-MSAT2ESM_SEQIDSESM_TM1_LISTESM_TM2_LIST
Deep--0.860.760.810.780.070.130.04---
000--0.850.760.920.850.090.110.07002; 002; 001; 001; 005; 005; 006; 003; 003; 0070.74; 0.74; 0.70; 0.69; 0.68; 0.68; 0.66; 0.64; 0.64; 0.610.71; 0.71; 0.68; 0.68; 0.64; 0.64; 0.70; 0.68; 0.68; 0.59
001--0.550.770.550.780.040.020.02002; 008; 002; 008; 004; 004; 005; 009; 009; 0050.69; 0.69; 0.69; 0.69; 0.65; 0.65; 0.63; 0.63; 0.63; 0.630.67; 0.67; 0.67; 0.67; 0.66; 0.66; 0.70; 0.67; 0.67; 0.70
002--0.730.730.730.750.070.140.05002; 002; 006; 006; 001; 001; 003; 003; 007; 0070.74; 0.74; 0.73; 0.73; 0.70; 0.70; 0.68; 0.68; 0.67; 0.670.72; 0.72; 0.72; 0.73; 0.68; 0.68; 0.67; 0.67; 0.63; 0.63

Aligned per-residue ΔΔG

aln_posaa1aa2E1E2dEdiff
1E-7.34--
2S-4.03--
3E-0.66--
4S-0.6--
5S-0.84--
6S-0.66--
7Q--0.34--
8G--2.58--
9L--3.89--
10L--3.43--
11G--0.49--
12Y--2.68--
13Y--6.15--
14F--4.7--
15S--1.08--
16D-0.35--
17L--0.47--
18N-0.07--
19F--2.0--
20Q-2.86--
21A--0.55--
22P--3.57--
23M-1.44--
24V--3.09--
25V--3.97--
26T--1.96--
27S--1.28--
28S-1.07--
29T-0.33--
30T--0.73--
31G--0.95--
32D--0.91--
33L--1.57--
34S--0.46--
35I--2.4--
36P--2.34--
37S--1.21--
38S-0.22--
39E--2.64--
40L--4.08--
41E-0.96--
42N--4.0--
43I--2.47--
44P--3.53--
45S-0.32--
46E-2.71--
47N--0.06--
48Q--5.56--
49Y--0.46--
50F--1.68--
51Q--3.45--
52S--2.41--
53A--3.93--
54I--3.29--
55W--5.95--
56S--2.84--
57G--3.61--
58F--4.68--
59I--0.61--
60K--0.68--
61V--1.61--
62K-1.81--
63K-0.95--
64S--0.24--
65D--1.29--
66E-3.07--
67Y--6.52--
68T--1.25--
69F--5.25--
70A--1.98--
71T--3.4--
72S--1.22--
73A--1.24--
74D--2.51--
75N--0.68--
76H--0.97--
77V--0.68--
78T--2.38--
79M--5.93--
80W--5.08--
81V--1.1--
82D--1.02--
83D-6.99--
84Q-0.6--
85E--0.86--
86V--1.29--
87I--2.14--
88N-0.97--
89K-0.92--
90A-1.45--
91S-1.2--
92N-3.85--
93S-0.17--
94N-1.18--
95K--0.02--
96I-0.79--
97R--0.4--
98L--4.9--
99E--1.53--
100K-0.88--
101G--1.33--
102R-2.22--
103L-1.52--
104Y--5.47--
105Q--1.31--
106I--0.94--
107K-0.21--
108I--5.25--
109Q-0.96--
110Y--5.36--
111Q--0.89--
112R-1.61--
113E--0.23--
114N-2.95--
115P--2.3--
116T-0.51--
117E-2.06--
118K--0.99--
119G--2.68--
120L--0.79--
121D--0.51--
122F--3.43--
123K--2.68--
124L--4.41--
125Y--3.71--
126W--0.99--
127T--0.95--
128D--3.39--
129S-4.77--
130Q-4.67--
131N--0.29--
132K-0.95--
133K-0.55--
134E-0.35--
135V-3.04--
136I--0.92--
137S-2.27--
138S-0.88--
139D-5.76--
140N--1.31--
141L--4.89--
142Q--3.08--
143L--1.13--
144P--2.67--
145E-0.21--
146L--4.24--
147K--1.4--
148Q-4.55--
149K-2.16--
150S--0.61--
151S-0.79--
152N-4.1--
153S-1.88--
154R-0.22--
155K-1.66--
156K-7.46--
157R-5.52--
158S-2.92--
159T-3.28--
160S-5.64--
161A--0.51--
162G-4.17--
163P-7.37--
164TT1.41.070.32
165VV4.684.50.18
166PP0.24-2.142.38
167DD-5.25-4.76-0.49
168RR2.317.58-5.27
169DD-6.78-5.32-1.46
170NN-1.750.99-2.74
171DD-7.4-3.21-4.19
172GG-2.88-2.26-0.62
173II-4.28-1.15-3.13
174PP-5.91-5.36-0.56
175DD-3.38-1.23-2.15
176SS2.091.350.74
177LL-2.5920.92-23.51
178EE-4.92-2.18-2.74
179VV0.340.99-0.65
180EE-1.54-0.23-1.32
181GG-3.11-2.52-0.58
182YY-7.18-5.11-2.07
183TT-0.82-1.620.8
184VV-1.68-0.35-1.33
185DD1.88-1.23.08
186VV0.79.75-9.06
187KK5.323.761.56
188NN-0.239.81-10.04
189KK1.667.45-5.79
190RR0.256.27-6.03
191TT0.010.87-0.86
192FF-1.080.73-1.81
193LL-3.572.42-5.99
194SS-0.674.46-5.14
195PP-3.711.22-4.93
196WW-3.19-3.05-0.14
197II3.620.263.37
198SS2.20.741.46
199NN2.2525.08-22.83
200II2.983.73-0.75
201HH-4.86-1.88-2.99
202EE4.51.263.25
203KK2.032.48-0.45
204KK3.952.051.9
205GG-1.68-1.70.02
206LL-2.28-1.61-0.66
207TT-0.442.78-3.22
208KK-0.37-0.370.0
209YY-2.46-2.460.0
210KK-0.442.11-2.55
211SS-1.862.77-4.63
212SS-1.862.66-4.53
213PP-2.790.29-3.08
214EE1.670.531.14
215KK-0.05-0.240.19
216WW-0.06.37-6.37
217SS-0.841.8-2.64
218TT-1.96-3.211.24
219AA-0.620.35-0.97
220SS-0.021.77-1.78
221DD-1.988.97-10.95
222PP-1.738.51-10.24
223YY-1.63-0.81-0.82
224SS0.261.36-1.1
225DD-7.07-4.61-2.46
226FF-1.62-0.99-0.63
227EE-4.47-2.64-1.82
228KK-4.6210.9-15.53
229VV-2.33-0.18-2.14
230TT-1.66-1.38-0.29
231GG-2.16-1.96-0.21
232RR-0.852.23-3.09
233II-2.043.88-5.92
234DD-2.65-1.12-1.52
235KK3.782.671.11
236NN1.572.28-0.7
237VV-4.99-4.2-0.79
238SS-0.387.02-7.4
239PP3.596.01-2.42
240EE-1.410.84-2.26
241AA0.03-1.191.21
242RR1.62.22-0.62
243HH-2.48-0.56-1.92
244PP-4.58-1.44-3.14
245LL-5.89-5.27-0.62
246VV-4.8-3.75-1.05
247AA-3.04-3.03-0.01
248AA-2.53-0.73-1.8
249YY-1.87-1.63-0.24
250PP-5.45-5.31-0.14
251II-1.75-0.54-1.21
252VV-1.8-0.64-1.17
253HH-2.546.75-9.29
254VV-3.23-2.27-0.96
255DD0.534.46-3.93
256MM-1.651.35-3.0
257EE-2.812.28-5.08
258NN0.30.52-0.22
259II-3.511.84-5.35
260II-0.113.28-3.39
261LL-6.1611.03-17.19
262SS-3.542.66-6.2
263KK0.27-2.092.36
264NN-0.69-1.220.53
265EE1.14-0.711.86
266DD4.165.09-0.92
267QQ4.381.13.28
268SS0.174.94-4.77
269TT1.131.47-0.34
270QQ5.952.233.72
271NN0.871.78-0.91
272TT1.556.72-5.17
273DD1.361.45-0.09
274SS1.384.56-3.19
275QQ3.542.121.42
276TT0.552.98-2.43
277RR2.357.37-5.02
278TT-0.475.99-6.47
279II2.91.741.17
280SS0.256.32-6.07
281KK-1.585.97-7.55
282NN-1.695.77-7.46
283TT-1.85.22-7.01
284SS-0.434.64-5.07
285TT-0.173.81-3.98
286SS-0.591.66-2.25
287RR-0.623.68-4.3
288TT-2.421.96-4.38
289HH0.274.38-4.12
290TT3.267.37-4.11
291SS7.521.076.45
292-E-13.61-
293-V-1.91-
294-H-2.76-
295-G-2.2-
296-N-3.16-
297AA2.010.671.34
298-E-1.59-
299-V-1.14-
300-H-0.87-
301-A--0.08-
302-S-2.7-
303-F-6.66-
304-F-4.25-
305-D-3.57-
306-I-2.97-
307GG1.810.391.42
308-G-1.56-
309-S-1.06-
310-V-1.46-
311-S-0.0-
312-A-0.92-
313-G-6.24-
314FF4.736.92-2.19
315SS-0.19.68-9.79
316NN0.242.95-2.71
317SS0.046.77-6.73
318NN-0.141.93-2.07
319SS-0.41.5-1.9
320SS-1.527.58-9.1
321TT-1.152.38-3.53
322VV-3.832.46-6.29
323AA-0.98-1.10.12
324II-4.6510.67-15.31
325DD-1.993.89-5.88
326HH1.462.74-1.28
327SS-2.07.29-9.29
328LL-0.342.16-2.5
329SS4.997.27-2.28
330LL1.818.05-6.23
331AA1.254.15-2.91
332GG-0.053.16-3.21
333EE-3.212.76-5.97
334RR3.733.98-0.25
335TT1.815.75-3.95
336WW-0.465.38-5.84
337AA-1.22-0.34-0.88
338EE-1.211.32-2.54
339TT2.051.230.82
340MM-0.177.76-7.92
341GG-0.592.62-3.21
342LL-3.333.05-6.38
343NN-0.192.38-2.57
344TT1.620.321.3
345AA1.880.051.83
346DD-2.298.34-10.64
347TT-2.4217.03-19.45
348AA-3.57-2.67-0.9
349RR3.881.342.54
350LL-0.17-1.581.41
351NN-1.650.02-1.67
352AA-4.1-0.18-3.91
353NN-2.632.9-5.54
354II-3.65-2.94-0.71
355RR-5.92-2.76-3.17
356YY-5.79-2.27-3.52
357VV-0.592.54-3.14
358NN-5.32-3.55-1.77
359TT-2.36-0.35-2.01
360GG-1.59-1.610.02
361TT-0.562.25-2.81
362AA-2.67-0.82-1.85
363PP-4.23-4.270.04
364II-2.991.23-4.22
365YY-1.65-4.172.52
366NN-3.71-4.010.3
367VV0.37-0.260.63
368LL-3.042.41-5.45
369PP-5.4319.88-25.3
370TT-1.36-0.11-1.26
371TT-2.849.4-12.24
372SS-1.52-1.4-0.11
373LL-5.97-2.8-3.17
374VV-4.350.84-5.2
375LL-5.418.36-23.75
376GG-0.99-1.170.17
377KK1.6112.32-10.7
378NN0.872.69-1.82
379QQ-0.952.68-3.63
380TT0.12.41-2.31
381LL-4.446.46-10.89
382AA-1.88-1.57-0.3
383TT-0.630.9-1.53
384II-3.042.99-6.04
385KK1.053.8-2.75
386AA0.75-2.53.25
387KK1.140.940.2
388EE-0.952.95-3.9
389NN-1.271.27-2.54
390QQ0.41-2.793.2
391LL0.071.24-1.17
392SS-1.68-1.17-0.51
393QQ-1.6813.36-15.05
394II-0.7117.58-18.29
395LL-2.65-0.18-2.48
396AA-0.281.27-1.55
397PP-4.16-4.1-0.06
398NN-0.32-0.480.15
399NN-0.732.39-3.13
400YY-4.21-1.8-2.4
401YY-2.370.84-3.21
402PP-4.741.23-5.97
403SS-1.195.43-6.62
404KK5.583.052.53
405NN0.744.98-4.24
406LL-0.81-0.29-0.52
407AA0.875.73-4.86
408PP-4.860.51-5.38
409II0.223.44-3.22
410AA-1.061.66-2.72
411LL0.13.7-3.6
412NN-0.172.14-2.31
413AA-0.40.59-1.0
414QQ2.792.240.55
415DD-0.093.2-3.3
416DD-2.140.92-3.06
417FF4.014.82-0.81
418SS-0.360.57-0.93
419SS3.280.992.29
420TT1.094.8-3.71
421PP-2.4-2.18-0.22
422II-4.81-3.24-1.57
423TT-2.333.13-5.45
424MM-3.4610.52-13.98
425NN-2.947.25-10.19
426YY-2.150.79-2.94
427NN-0.214.65-4.86
428QQ-5.81-2.87-2.95
429FF-2.87-1.51-1.35
430LL-1.97-1.34-0.63
431EE-3.58-0.14-3.44
432LL-4.99-0.59-4.4
433EE-1.83-0.64-1.19
434KK1.436.85-5.42
435TT0.252.56-2.32
436KK-4.6611.61-16.27
437QQ0.880.94-0.06
438LL-4.745.09-9.83
439RR-1.882.21-4.08
440LL-1.321.34-2.66
441DD-2.64-3.320.68
442TT-0.37-0.09-0.28
443DD-2.193.04-5.24
444QQ4.350.164.19
445VV1.014.33-3.32
446YY-3.66-0.5-3.16
447GG-2.62-1.04-1.58
448NN-1.87-3.21.33
449II-1.912.65-4.56
450AA-2.021.04-3.06
451TT-0.54-0.770.23
452YY-3.75-2.24-1.51
453NN-0.780.32-1.09
454FF-1.572.5-4.07
455EE-0.184.39-4.57
456NN1.546.23-4.7
457GG-1.8-2.10.29
458RR6.774.782.0
459VV-2.465.19-7.65
460RR4.778.34-3.56
461VV-0.70.51-1.21
462DD0.26-0.550.81
463TT1.90.561.34
464GG0.552.02-1.47
465SS1.320.560.76
466NN-1.454.26-5.71
467WW-6.04-4.61-1.44
468SS-1.054.68-5.73
469EE-0.270.1-0.37
470VV-3.564.74-8.3
471LL-1.028.3-9.32
472PP-1.52-0.86-0.65
473QQ2.3515.99-13.65
474II-3.75-3.68-0.08
475QQ-0.381.8-2.18
476EE1.198.01-6.82
477TT-1.410.57-1.98
478TT-2.622.66-5.28
479AA-3.09-2.92-0.17
480RR-2.081.13-3.21
481II-6.22-3.88-2.35
482II-5.358.34-13.69
483FF-3.9-2.9-1.0
484NN-1.782.38-4.16
485GG1.370.680.69
486KK2.442.57-0.13
487DD1.581.510.07
488LL-1.532.05-3.58
489NN0.365.76-5.39
490LL-1.872.16-4.03
491VV-2.053.31-5.36
492EE-1.32-0.46-0.86
493RR-5.66-1.38-4.29
494RR-1.431.26-2.69
495II-4.14-3.57-0.57
496AA-2.780.48-3.26
497AA-2.13-1.52-0.6
498VV-0.313.45-3.76
499NN-0.943.71-4.64
500PP-3.171.34-4.51
501SS-1.340.09-1.42
502DD0.00.89-0.89
503PP-0.84-0.38-0.46
504LL0.714.14-3.42
505EE-3.56-1.48-2.08
506TT-1.073.59-4.67
507TT0.181.66-1.48
508KK1.642.4-0.77
509PP-3.35-3.720.37
510DD-1.47-0.46-1.01
511MM-0.331.61-1.93
512TT-2.3315.2-17.53
513LL-3.64-2.26-1.39
514KK0.58-1.351.93
515EE-0.29-0.840.54
516AA-4.82-4.03-0.79
517LL-6.96-6.46-0.5
518KK-0.723.91-4.62
519II-0.71-0.980.26
520AA-2.26-1.73-0.53
521FF-2.63-1.98-0.65
522GG1.9-0.412.31
523FF-4.07-2.17-1.9
524NN2.151.880.27
525EE1.05.09-4.09
526PP1.930.771.16
527NN4.832.482.35
528GG0.19-1.391.58
529NN2.222.45-0.24
530LL-3.484.15-7.63
531QQ-0.450.35-0.8
532YY-2.74-0.25-2.49
533QQ1.586.99-5.41
534GG-0.452.11-2.56
535KK-0.620.15-0.77
536DD-0.540.27-0.81
537II-2.62-0.61-2.01
538TT-1.42-2.060.64
539EE-3.44-2.67-0.77
540FF-3.61-5.011.4
541DD-2.253.73-5.98
542FF-2.04-3.641.6
543NN1.310.191.13
544FF-0.660.02-0.68
545DD-1.323.04-4.36
546QQ1.281.52-0.24
547QQ2.4312.99-10.56
548TT-4.37-1.2-3.18
549SS-0.711.38-2.09
550QQ1.662.58-0.92
551NN-0.172.91-3.08
552II-4.290.16-4.45
553KK-0.368.06-8.42
554NN-0.36-1.330.97
555QQ-3.75-1.54-2.2
556LL-4.48-2.34-2.14
557AA-0.370.41-0.78
558EE0.47-0.751.22
559LL-1.62-0.24-1.38
560NN-1.01-1.440.43
561AA-0.420.15-0.57
562TT0.722.73-2.01
563NN0.783.62-2.84
564II-0.351.22-1.57
565YY-0.04-0.530.49
566TT0.222.24-2.02
567VV-1.54-0.93-0.61
568LL-3.411.15-4.56
569DD0.611.97-1.36
570KK-0.15-0.710.56
571II-3.52-1.97-1.55
572KK-2.7-0.56-2.14
573LL-5.54-4.77-0.77
574NN-1.03-0.44-0.59
575AA-2.79-1.66-1.13
576KK5.6110.45-4.84
577MM-2.07-0.78-1.3
578N--4.05--
579I--5.6--
580L--4.22--
581I--4.87--
582R--2.64--
583D--7.61--
584K-0.28--
585R--4.5--
586F--4.69--
587H--0.86--
588Y--5.14--
589D--3.82--
590R-3.49--
591N--2.89--
592NN-5.25-2.07-3.18
593I--2.05--
594A--2.2--
595V--2.63--
596G--3.16--
597A--2.88--
598D--3.27--
599E-0.68--
600S-0.85--
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730XX-27.42-31.373.95