Analysis of pair 1nrjB_2gedB

1nrjB vs 2gedB

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] 1nrjB vs. 2gedB (unaligned) — interactive
[missing] 1nrjB vs. 2gedB (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--0.350.610.350.620.00.010.0---
000--0.340.570.340.570.010.010.01004; 004; 003; 001; 003; 005; 001; 006; 006; 0050.36; 0.36; 0.35; 0.35; 0.35; 0.35; 0.35; 0.35; 0.35; 0.340.55; 0.55; 0.55; 0.55; 0.55; 0.56; 0.55; 0.56; 0.56; 0.57
001--0.320.560.320.570.00.00.0004; 004; 002; 001; 007; 007; 001; 002; 003; 0030.36; 0.36; 0.35; 0.35; 0.35; 0.35; 0.35; 0.35; 0.29; 0.290.58; 0.58; 0.55; 0.56; 0.54; 0.54; 0.56; 0.55; 0.56; 0.56
002--0.290.370.310.380.00.010.03001; 001; 005; 005; 004; 002; 002; 004; 007; 0070.31; 0.31; 0.29; 0.29; 0.28; 0.27; 0.27; 0.27; 0.27; 0.260.37; 0.37; 0.41; 0.41; 0.43; 0.37; 0.37; 0.43; 0.35; 0.35
003--0.310.60.30.610.020.010.03001; 002; 002; 006; 001; 004; 006; 005; 004; 0050.36; 0.36; 0.36; 0.36; 0.36; 0.35; 0.35; 0.35; 0.35; 0.340.60; 0.58; 0.58; 0.60; 0.60; 0.59; 0.60; 0.55; 0.59; 0.55
004--0.320.570.320.560.020.010.01001; 001; 004; 004; 007; 007; 009; 002; 002; 0090.35; 0.35; 0.34; 0.34; 0.31; 0.31; 0.30; 0.30; 0.30; 0.300.56; 0.56; 0.48; 0.48; 0.58; 0.58; 0.58; 0.56; 0.56; 0.58
005--0.350.580.360.590.00.010.0003; 001; 006; 003; 006; 004; 004; 001; 005; 0050.36; 0.35; 0.35; 0.35; 0.35; 0.34; 0.34; 0.33; 0.30; 0.290.57; 0.58; 0.59; 0.57; 0.59; 0.49; 0.49; 0.58; 0.37; 0.37
006--0.340.580.340.580.00.00.0001; 004; 004; 001; 003; 003; 002; 002; 005; 0060.36; 0.36; 0.36; 0.36; 0.34; 0.34; 0.34; 0.31; 0.31; 0.300.56; 0.59; 0.59; 0.56; 0.57; 0.57; 0.57; 0.57; 0.53; 0.57
007--0.30.540.340.550.010.010.01002; 003; 003; 002; 004; 004; 001; 001; 009; 0090.36; 0.36; 0.36; 0.36; 0.33; 0.33; 0.30; 0.30; 0.28; 0.280.57; 0.59; 0.59; 0.57; 0.55; 0.55; 0.54; 0.54; 0.63; 0.63
008--0.330.560.320.550.00.00.0001; 001; 003; 003; 005; 006; 006; 005; 007; 0020.36; 0.36; 0.35; 0.35; 0.33; 0.33; 0.33; 0.33; 0.30; 0.280.56; 0.56; 0.56; 0.56; 0.54; 0.55; 0.55; 0.54; 0.57; 0.55
009--0.320.560.320.570.050.020.03001; 007; 001; 007; 004; 003; 002; 002; 003; 0040.36; 0.36; 0.36; 0.36; 0.34; 0.34; 0.34; 0.34; 0.34; 0.340.56; 0.54; 0.56; 0.54; 0.56; 0.55; 0.54; 0.54; 0.55; 0.56
010--0.350.570.340.560.00.00.0002; 005; 002; 005; 003; 003; 001; 001; 007; 0070.35; 0.35; 0.35; 0.35; 0.34; 0.34; 0.34; 0.34; 0.29; 0.290.55; 0.57; 0.55; 0.57; 0.55; 0.55; 0.56; 0.56; 0.39; 0.39
011--0.330.570.350.560.00.00.0004; 002; 003; 007; 007; 002; 004; 003; 001; 0060.36; 0.35; 0.35; 0.35; 0.35; 0.35; 0.35; 0.35; 0.34; 0.340.56; 0.56; 0.57; 0.54; 0.54; 0.56; 0.56; 0.57; 0.55; 0.54
012--0.270.410.290.420.030.010.01001; 002; 001; 004; 009; 009; 002; 004; 005; 0050.29; 0.29; 0.29; 0.28; 0.28; 0.28; 0.28; 0.28; 0.27; 0.270.43; 0.36; 0.43; 0.36; 0.44; 0.44; 0.36; 0.36; 0.51; 0.51
013--0.320.530.310.540.010.010.01001; 001; 002; 002; 005; 009; 009; 010; 010; 0050.36; 0.36; 0.34; 0.34; 0.29; 0.28; 0.28; 0.28; 0.28; 0.280.55; 0.55; 0.55; 0.55; 0.56; 0.57; 0.58; 0.55; 0.56; 0.56
014--0.290.540.30.530.00.00.0004; 004; 006; 002; 006; 002; 001; 001; 005; 0050.37; 0.37; 0.36; 0.36; 0.36; 0.36; 0.35; 0.35; 0.35; 0.350.56; 0.56; 0.55; 0.55; 0.55; 0.55; 0.55; 0.55; 0.54; 0.55
015--0.280.480.270.480.00.00.01002; 002; 008; 008; 006; 006; 001; 001; 010; 0050.30; 0.30; 0.29; 0.29; 0.28; 0.28; 0.28; 0.28; 0.27; 0.270.47; 0.47; 0.49; 0.49; 0.52; 0.52; 0.46; 0.46; 0.46; 0.29
016--0.270.630.340.620.010.010.01005; 005; 004; 003; 003; 004; 002; 002; 006; 0010.36; 0.36; 0.35; 0.35; 0.35; 0.35; 0.31; 0.30; 0.30; 0.290.59; 0.59; 0.56; 0.59; 0.59; 0.56; 0.61; 0.61; 0.50; 0.80
017--0.340.560.330.570.00.00.0003; 003; 005; 001; 002; 006; 001; 005; 006; 0040.36; 0.36; 0.35; 0.35; 0.35; 0.35; 0.35; 0.34; 0.34; 0.320.58; 0.58; 0.61; 0.60; 0.56; 0.57; 0.60; 0.61; 0.57; 0.59

Aligned per-residue ΔΔG

aln_posaa1aa2E1E2dEdiff
1M-6.36--
2F--1.35--
3DD1.232.93-1.7
4Q--1.56--
5-G-3.98-
6-F--2.68-
7-K--2.34-
8-F--4.6-
9-A-1.02-
10-N-2.78-
11LL-2.440.42-2.86
12-E--0.02-
13AA-3.27-0.9-2.37
14-S--1.72-
15VV-5.09-1.92-3.17
16-V--1.88-
17-A--1.13-
18FF-7.34-1.33-6.02
19T--2.55--
20P--4.8--
21Q--0.63--
22-E-0.88-
23GG-3.54-2.02-1.52
24Q-1.29--
25V--1.35--
26L--4.21--
27Y-0.34--
28Q-0.65--
29Y--0.2--
30-S-0.81-
31-I-0.96-
32NN-1.545.29-6.84
33C-0.1--
34L-1.64--
35G--0.43--
36KK0.775.37-4.6
37-R-5.22-
38KK8.423.245.17
39F--2.71--
40-I--0.77-
41SS-0.086.28-6.36
42-Q-0.27-
43-W--4.37-
44-R-0.73-
45EE5.87-0.146.01
46-W--2.98-
47II2.37-2.444.81
48-D--0.2-
49-E-6.16-
50-K-3.68-
51-L-14.32-
52-S-19.54-
53-Y-4.23-
54QQ-1.519.51-11.01
55-P--3.57-
56-S--0.6-
57II-2.872.86-5.72
58-I--2.97-
59-I--3.41-
60-A--3.42-
61-G--0.31-
62-P--0.35-
63-Q-2.63-
64NN-3.080.87-3.95
65SS-0.89-0.940.05
66F--3.23--
67I--3.9--
68-G--2.61-
69-K--3.39-
70-T--0.51-
71SS0.171.15-0.97
72Q--1.14--
73LL-0.34-4.974.63
74I--3.34--
75-L--4.06-
76TT1.310.121.19
77-L-5.26-
78-L--4.34-
79-T-2.62-
80-T-14.56-
81-D-1.47-
82SS2.2514.06-11.82
83P--1.38--
84VV-0.335.11-5.44
85T-0.32--
86RR6.3340.09-33.76
87K-0.38--
88E--0.16--
89-D-6.28-
90-Y-2.66-
91-D--0.23-
92-G-0.14-
93SS-0.94-0.87-0.06
94-G--2.71-
95VV-1.37-1.23-0.14
96A-1.11--
97N--0.32--
98A-1.31--
99N--0.78--
100TT-1.61-1.780.17
101D-1.99--
102G-1.01--
103F-0.15--
104-L--2.68-
105-V--3.04-
106DD-0.01-0.150.14
107FF-4.620.28-4.9
108N--0.58--
109-P-2.64-
110-G-1.56-
111-H-1.58-
112-V--0.78-
113-K--0.63-
114LL-1.37-3.422.05
115-R--2.69-
116-Y-1.06-
117-K-6.0-
118LL-1.61-5.53.89
119-S--1.42-
120-D--0.79-
121-Y--5.41-
122-L--4.23-
123-K--0.55-
124TT-0.551.48-2.03
125I-0.45--
126N-18.12--
127F-10.88--
128N-1.48--
129-R-0.15-
130AA-1.862.62-4.48
131L--4.18--
132-K-5.16-
133FF-3.420.61-4.03
134Y--3.48--
135L-0.22--
136N-2.85--
137-V-0.98-
138KK1.634.02-2.38
139Q-5.08--
140P--2.08--
141E-3.81--
142-G--2.76-
143LL-2.36-4.231.87
144Y--4.25--
145-I--3.43-
146FF-5.82-6.560.74
147-M--3.24-
148VV-3.340.47-3.81
149-D-3.72-
150-S-0.58-
151-T-0.53-
152VV-4.0213.72-17.74
153-D-4.24-
154-P--2.0-
155-K-0.06-
156-K-3.61-
157-L-22.97-
158TT-3.721.44-5.16
159F--3.55--
160-T-4.1-
161-T--0.44-
162AA2.71-4.527.23
163EE5.42-0.756.17
164Q-0.31--
165T--0.13--
166-F--2.27-
167LL1.53-3.495.02
168-V-1.25-
169-D-0.38-
170-I--2.01-
171-L--3.73-
172-S-1.26-
173-I-0.48-
174-T--0.06-
175EE0.83-1.141.98
176-S-1.92-
177-S--0.87-
178-C-2.14-
179-E-2.4-
180-N-4.98-
181-G--2.24-
182-I-10.25-
183-D--3.02-
184-I--1.48-
185LL12.17-6.0118.17
186-I--4.6-
187-A--3.31-
188-C-0.71-
189NN-2.6-0.51-2.09
190Q-1.69--
191-K-0.72-
192-S-0.46-
193EE-1.281.72-3.0
194T--0.54--
195Q-1.58--
196Q--2.05--
197T--1.19--
198LL-5.315.27-10.57
199-F-2.56-
200-T-0.66-
201AA-2.7-2.710.01
202-R-8.92-
203-P--1.89-
204-P-19.36-
205-S-1.44-
206-K-7.03-
207-I-1.4-
208-K-9.39-
209-D-0.27-
210-A--2.03-
211LL3.3415.32-11.98
212-E--2.27-
213-S--0.21-
214-E--1.86-
215-I--4.57-
216-Q--0.38-
217-K-2.54-
218VV0.83-1.021.86
219L--5.61--
220-I-0.53-
221-E-8.38-
222-R-5.53-
223-R-4.43-
224-X--9.1-
225-X--2.59-
226-X--6.44-
227-F-0.51-
228KK6.815.31.52
229L--1.22--
230W--5.92--
231-F--4.33-
232-A-1.34-
233NN2.22.75-0.56
234S-2.44--
235L-2.33--
236H-0.46--
237LL-0.95.6-6.49
238-E-2.73-
239-A--0.94-
240SS-0.080.44-0.52
241-V--3.2-
242-V--2.07-
243-A--1.53-
244-F--0.8-
245EE1.542.25-0.71
246-G--1.84-
247SS-0.882.18-3.06
248II-2.760.48-3.24
249L--1.66--
250K--1.17--
251N--1.96--
252R--0.4--
253Q-2.21--
254G--0.09--
255Q-5.88--
256NN5.213.791.41
257E-1.09--
258KK-2.156.76-8.91
259N--1.67--
260-R-3.77-
261KK6.673.233.45
262H-0.56--
263N--0.35--
264Y--0.52--
265V--0.94--
266D--0.23--
267II1.490.560.94
268L--0.44--
269-S-1.49-
270QQ5.241.154.09
271G-1.24--
272I--0.13--
273-W--4.16-
274-R-2.75-
275EE-0.7-0.58-0.13
276D--0.34--
277-W--3.64-
278-I--3.32-
279DD-2.220.45-2.67
280L-27.74--
281K-5.0--
282K--1.18--
283F--2.57--
284EE15.611.9313.68
285Q-8.06--
286Y-5.49--
287F-12.32--
288S-9.56--
289-K--3.37-
290-L--2.29-
291YY-1.263.54-4.8
292QQ2.697.5-4.8
293PP-4.62-2.27-2.35
294SS-2.41-0.69-1.73
295II-4.16.76-10.86
296II-5.42-6.180.77
297II-4.94-3.6-1.34
298AA-2.89-3.460.58
299GG-1.68-0.45-1.23
300PP2.98-0.493.47
301QQ2.681.41.28
302NN2.60.821.78
303SS0.990.230.76
304GG-0.94-3.712.77
305KK2.8-2.825.61
306TT-0.17-0.05-0.12
307SS-0.66-0.42-0.24
308LL-5.23-4.38-0.85
309LL7.39-2.569.96
310TT-1.311.46-2.77
311LL-1.87-2.450.58
312LL-3.532.61-6.14
313T--3.29--
314T-0.25--
315D--1.29--
316S-0.71--
317V--0.91--
318R--0.58--
319P--3.06--
320TT-0.8821.24-22.12
321V--3.89--
322V--0.99--
323S--0.8--
324Q--0.37--
325E--0.87--
326P--2.19--
327L-0.3--
328S--0.03--
329A--1.5--
330AA1.933.96-2.03
331DD-3.222.74-5.96
332YY-2.28-1.81-0.47
333DD1.93-0.021.95
334GG-0.780.38-1.16
335SS-0.9920.32-21.31
336GG-3.42-0.92-2.5
337VV-3.48-1.74-1.73
338TT-2.3-1.76-0.54
339LL-5.63-3.53-2.1
340VV1.13-2.783.91
341DD3.471.891.58
342FF-2.172.14-4.31
343PP2.121.990.13
344GG0.151.24-1.09
345HH-1.92.11-4.02
346VV6.03-2.058.08
347KK-0.34-1.931.59
348LL-3.7-4.130.43
349RR0.77-4.465.23
350YY0.890.660.23
351KK1.27-0.942.21
352LL-3.44-6.02.56
353SS1.42-0.782.2
354DD1.67-0.82.47
355YY-1.7-6.254.54
356LL-5.78-5.26-0.51
357KK6.460.056.41
358TT7.743.684.06
359RR4.19-1.986.17
360AA-2.351.36-3.71
361KK1.750.241.51
362FF-1.67-0.32-1.35
363VV-2.5-0.41-2.09
364KK-0.3-2.972.67
365GG-2.99-2.42-0.57
366LL-4.33-4.820.49
367II-4.83-4.45-0.38
368FF-5.72-6.20.48
369MM0.5-3.073.57
370VV-1.92-1.41-0.5
371DD-4.243.22-7.46
372SS0.061.53-1.46
373TT-2.644.35-6.99
374VV0.587.85-7.27
375DD-2.1511.38-13.53
376PP4.02.131.87
377KK-1.740.76-2.5
378KK2.8916.02-13.13
379LL-2.7510.59-13.34
380TT0.482.16-1.69
381TT1.754.29-2.54
382TT-1.64-0.89-0.75
383AA-3.94-4.680.74
384EE-1.930.12-2.04
385FF0.54-1.41.93
386LL-5.04-2.44-2.6
387VV-1.531.68-3.21
388DD-1.841.36-3.2
389II-4.7-3.69-1.01
390LL-4.77-2.54-2.23
391SS0.031.85-1.82
392II-0.655.14-5.8
393TT0.12-1.011.13
394EE-3.94-1.02-2.91
395SS1.331.220.11
396SS0.550.66-0.11
397CC1.592.3-0.71
398EE2.081.620.45
399NN-0.322.83-3.15
400GG-2.51-2.01-0.5
401II-2.89-0.84-2.04
402DD-6.02-4.92-1.1
403II-2.44-2.510.06
404LL-4.95-4.64-0.31
405II-4.75-5.30.56
406AA-2.62-2.860.24
407CC0.40.5-0.1
408NN-1.53-0.08-1.44
409KK-0.764.39-5.16
410SS-0.010.06-0.08
411EE0.844.63-3.78
412LL-0.293.44-3.73
413FF3.83.590.21
414TT-0.060.6-0.65
415AA-2.06-1.98-0.08
416RR2.428.25-5.82
417PP-0.710.31-11.01
418PP-0.760.54-1.3
419SS0.91.42-0.52
420KK3.73-1.335.05
421II-4.53-2.24-2.29
422KK-3.26-1.07-2.18
423DD-0.50.19-0.68
424AA-2.01-1.93-0.08
425LL-5.5-5.780.28
426EE-3.84-2.0-1.83
427SS-0.3711.52-11.88
428EE-2.97-1.95-1.02
429II-5.21-5.430.23
430QQ-1.367.51-8.87
431KK-0.265.63-5.89
432VV-2.15-1.83-0.32
433II-0.08-0.120.04
434E--3.04--
435R-19.26--
436R--2.76--
437K--1.1--
438K--0.96--
439S-1.22--
440L-9.81--
441N-3.15--
442E--0.31--
443L-5.36--
444D-1.46--
445V-1.91--
446L-31.2--
447G-0.77--
448F--2.72--
449K--0.37--
450F--5.41--
451A--2.22--
452N-2.51--
453L--1.16--
454E-0.0--
455A--2.37--
456S--0.9--
457V--3.72--
458V--1.76--
459A--0.91--
460F--1.71--
461EE0.432.57-2.15
462G--0.38--
463S--0.47--
464I--2.3--
465N-4.31--
466K-5.03--
467RR8.099.57-1.48
468K-4.76--
469I-1.91--
470S-1.6--
471Q-0.02--
472W--4.61--
473RR-0.378.32-8.68
474E--0.48--
475W--3.58--
476I--2.51--
477D--0.01--
478E--0.16--
479K--1.61--
480L--2.0--
481XX-5.44-9.033.59
482XX-10.12-2.39-7.74
483XX6.0-6.2412.23