Analysis of pair 2qqjA_4qdsA

2qqjA vs 4qdsA

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] 2qqjA vs. 4qdsA (unaligned) — interactive
[missing] 2qqjA vs. 4qdsA (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--0.980.890.980.880.030.030.03---
000--0.880.890.860.860.00.00.01001; 001; 006; 006; 003; 003; 007; 007; 004; 0040.59; 0.59; 0.56; 0.56; 0.55; 0.55; 0.54; 0.54; 0.50; 0.500.85; 0.85; 0.86; 0.86; 0.83; 0.83; 0.74; 0.74; 0.77; 0.77
001--0.560.810.550.810.010.020.01008; 008; 001; 004; 001; 004; 002; 002; 010; 0070.66; 0.66; 0.55; 0.55; 0.55; 0.54; 0.52; 0.52; 0.48; 0.480.82; 0.82; 0.81; 0.73; 0.81; 0.73; 0.83; 0.83; 0.78; 0.80
002--0.630.830.660.830.020.020.02002; 005; 002; 005; 001; 001; 003; 003; 006; 0060.61; 0.61; 0.61; 0.61; 0.55; 0.55; 0.53; 0.53; 0.48; 0.480.83; 0.78; 0.83; 0.78; 0.82; 0.82; 0.78; 0.78; 0.72; 0.72
003--0.530.890.530.970.010.010.01004; 004; 002; 001; 002; 001; 003; 005; 003; 0050.60; 0.60; 0.54; 0.54; 0.54; 0.54; 0.51; 0.50; 0.49; 0.490.75; 0.75; 0.80; 0.87; 0.80; 0.87; 0.78; 0.75; 0.78; 0.75
004--0.560.810.740.850.010.020.01008; 008; 003; 003; 002; 002; 006; 006; 001; 0010.72; 0.72; 0.56; 0.56; 0.54; 0.54; 0.53; 0.53; 0.51; 0.510.83; 0.83; 0.83; 0.83; 0.78; 0.78; 0.83; 0.83; 0.81; 0.81
005--0.610.820.540.840.290.160.31003; 003; 001; 001; 005; 002; 002; 005; 004; 0040.67; 0.67; 0.57; 0.57; 0.54; 0.54; 0.54; 0.54; 0.53; 0.530.82; 0.82; 0.81; 0.81; 0.80; 0.77; 0.77; 0.80; 0.75; 0.73
006--0.570.710.50.730.010.00.01004; 004; 005; 005; 006; 006; 001; 001; 009; 0090.61; 0.61; 0.55; 0.55; 0.53; 0.53; 0.52; 0.52; 0.50; 0.500.84; 0.84; 0.83; 0.83; 0.79; 0.79; 0.84; 0.84; 0.79; 0.79
007--0.550.810.550.810.00.00.0002; 002; 006; 006; 001; 001; 004; 004; 009; 0090.62; 0.62; 0.57; 0.57; 0.55; 0.55; 0.49; 0.49; 0.49; 0.490.81; 0.81; 0.84; 0.84; 0.81; 0.81; 0.80; 0.80; 0.81; 0.81
008--0.70.810.80.810.010.010.02003; 003; 004; 004; 005; 005; 001; 001; 008; 0080.71; 0.71; 0.56; 0.56; 0.55; 0.55; 0.54; 0.54; 0.48; 0.480.72; 0.72; 0.74; 0.74; 0.83; 0.83; 0.82; 0.82; 0.78; 0.78
009--0.860.770.830.770.020.010.02001; 001; 004; 004; 002; 002; 003; 005; 007; 0050.57; 0.57; 0.53; 0.53; 0.48; 0.48; 0.47; 0.47; 0.47; 0.470.83; 0.83; 0.76; 0.76; 0.80; 0.80; 0.77; 0.78; 0.78; 0.78
010--0.520.770.50.780.120.080.12001; 001; 005; 005; 004; 004; 006; 003; 006; 0030.55; 0.54; 0.53; 0.53; 0.52; 0.52; 0.51; 0.51; 0.51; 0.510.77; 0.77; 0.78; 0.78; 0.79; 0.79; 0.75; 0.75; 0.75; 0.75
011--0.660.810.520.820.010.020.01009; 009; 005; 005; 002; 002; 001; 004; 001; 0040.54; 0.54; 0.50; 0.50; 0.49; 0.49; 0.47; 0.47; 0.47; 0.470.81; 0.81; 0.80; 0.79; 0.81; 0.81; 0.80; 0.78; 0.80; 0.78
012--0.710.810.550.810.110.090.1001; 001; 005; 005; 004; 004; 006; 006; 003; 0020.57; 0.55; 0.51; 0.51; 0.49; 0.49; 0.48; 0.48; 0.46; 0.460.83; 0.83; 0.80; 0.80; 0.78; 0.78; 0.75; 0.75; 0.78; 0.78
013--0.980.890.990.880.00.00.0001; 001; 009; 009; 004; 004; 002; 002; 003; 0030.97; 0.97; 0.78; 0.78; 0.64; 0.64; 0.57; 0.57; 0.53; 0.530.89; 0.89; 0.78; 0.78; 0.82; 0.83; 0.79; 0.79; 0.83; 0.83
014--0.630.770.480.740.020.010.02004; 004; 003; 003; 002; 002; 007; 007; 001; 0010.59; 0.59; 0.57; 0.57; 0.52; 0.52; 0.51; 0.51; 0.50; 0.500.77; 0.77; 0.82; 0.82; 0.75; 0.75; 0.82; 0.82; 0.81; 0.81
015--0.50.720.470.680.120.10.12001; 001; 002; 002; 007; 003; 008; 007; 003; 0080.54; 0.54; 0.50; 0.49; 0.47; 0.47; 0.47; 0.47; 0.47; 0.470.81; 0.81; 0.77; 0.77; 0.76; 0.75; 0.78; 0.76; 0.75; 0.78
016--0.430.630.490.680.010.010.01008; 008; 003; 003; 002; 002; 001; 001; 006; 0060.76; 0.76; 0.62; 0.62; 0.58; 0.58; 0.51; 0.51; 0.50; 0.500.83; 0.83; 0.75; 0.75; 0.78; 0.78; 0.79; 0.79; 0.79; 0.79
017--0.690.840.790.80.010.010.01009; 009; 004; 004; 005; 005; 003; 003; 002; 0020.57; 0.57; 0.55; 0.55; 0.53; 0.53; 0.49; 0.49; 0.48; 0.480.79; 0.79; 0.77; 0.77; 0.74; 0.74; 0.76; 0.76; 0.76; 0.76

Aligned per-residue ΔΔG

aln_posaa1aa2E1E2dEdiff
1-S-3.61-
2-H-18.49-
3-M-22.95-
4-F-2.04-
5QQ2.662.69-0.03
6CC6.02.223.77
7NN1.11-0.371.48
8VV-0.284.72-5.0
9PP-3.92-0.59-3.33
10LL-3.72-1.38-2.34
11GG-2.24-1.69-0.55
12MM-2.65-2.42-0.23
13EE-0.080.0-0.08
14SS0.33-0.110.44
15GG-1.6-1.22-0.39
16RR7.518.37-0.86
17II-3.85-5.151.3
18AA-1.15-1.530.38
19NN-1.14-0.14-1.01
20EE2.251.970.28
21QQ-4.45-3.64-0.82
22II-3.38-3.50.12
23SS-2.99-1.83-1.17
24AA-1.58-1.60.02
25SS1.742.05-0.31
26SS-2.11-1.57-0.54
27TT0.580.160.42
28YY2.143.34-1.2
29SS-0.30.03-0.32
30DD-0.620.47-1.1
31GG-0.94-1.030.08
32RR-0.390.17-0.56
33WW1.050.250.79
34TT1.431.53-0.1
35PP-2.62-3.691.07
36QQ1.131.44-0.31
37QQ0.351.35-1.0
38SS-1.23-1.16-0.07
39RR-3.94-3.21-0.73
40LL-2.39-1.78-0.6
41HH-1.76-1.18-0.58
42GG1.741.75-0.01
43DD0.960.290.66
44DD-1.67-1.23-0.43
45NN-2.88-3.220.34
46GG-0.170.57-0.74
47WW-5.08-4.55-0.53
48TT0.470.050.42
49PP-5.74-6.240.5
50NN1.420.870.56
51LL6.772.953.82
52DD-0.09-2.081.99
53SS-0.952.08-3.02
54NN0.431.0-0.57
55KK3.33.75-0.46
56EE1.021.84-0.81
57YY-4.48-3.66-0.82
58LL-5.46-4.51-0.95
59QQ-2.78-2.950.17
60VV-5.15-3.75-1.4
61DD-7.5-4.61-2.89
62LL-2.95-3.670.72
63RR7.785.791.99
64FF5.16.87-1.77
65LL0.5727.11-26.54
66TT-1.58-1.760.18
67MM2.03-1.293.32
68LL-5.17-5.830.66
69TT-2.92-2.6-0.32
70AA-3.231.43-4.66
71II-5.98-5.18-0.8
72AA-2.54-2.810.27
73TT-2.63-2.52-0.11
74QQ-3.76-2.39-1.37
75GG-3.1-3.220.12
76AA-2.77-2.36-0.42
77II-2.12-0.95-1.16
78SS-1.96-1.55-0.41
79RR4.085.21-1.13
80EE0.110.36-0.25
81TT-0.210.27-0.48
82QQ8.61.547.06
83NN-1.56-0.95-0.61
84GG1.081.84-0.75
85YY-3.05-3.780.74
86YY-4.35-4.440.09
87VV-4.48-4.02-0.47
88KK-0.27-0.340.07
89SS-2.29-2.19-0.1
90YY-6.29-6.440.15
91KK-3.89-4.60.7
92LL-5.67-4.58-1.09
93EE-3.13-3.390.26
94VV-1.85-2.971.12
95SS-4.77-2.63-2.14
96TT-0.860.12-0.98
97NN-2.01-0.44-1.57
98GG-2.8-2.37-0.43
99EE5.171.573.6
100DD-0.72-0.930.2
101WW-3.41-1.84-1.57
102MM-0.380.41-0.79
103VV-1.81-1.47-0.34
104YY-3.17-2.67-0.5
105RR5.02.812.19
106HH3.234.02-0.8
107GG0.130.33-0.19
108KK2.64.26-1.65
109NN8.895.023.86
110HH1.20.590.62
111KK-0.470.06-0.53
112VV0.111.66-1.55
113FF-4.47-4.50.03
114QQ1.868.87-7.01
115AA2.183.12-0.94
116NN4.744.91-0.18
117NN0.181.97-1.79
118DD-0.73-0.59-0.14
119AA-1.09-1.450.36
120TT-0.51-0.19-0.32
121EE2.193.26-1.07
122VV-1.22-2.020.81
123VV-1.4-0.66-0.74
124LL0.3-1.72.0
125NN-1.76-2.40.64
126KK2.10.911.19
127LL-3.13-2.71-0.42
128HH4.953.611.35
129AA4.531.293.24
130PP5.59-4.8110.4
131LL3.12-3.866.98
132LL2.3-4.817.11
133TT-0.11-0.660.55
134RR-2.4440.39-42.83
135FF-3.03-1.35-1.67
136VV-4.77-3.72-1.05
137RR-5.03-4.21-0.82
138II-5.3-5.40.11
139RR4.29-0.945.23
140PP-6.53-5.81-0.72
141QQ-1.67-1.04-0.63
142TT1.070.940.13
143WW-3.38-2.61-0.77
144HH2.632.360.27
145SS5.723.452.27
146GG1.09-0.141.23
147II-3.12-3.690.57
148AA-2.09-1.35-0.74
149LL0.452.91-2.46
150RR-1.94-0.8-1.15
151LL-1.53-2.581.05
152EE-5.66-5.53-0.13
153LL-8.13-8.02-0.1
154FF-5.88-1.94-3.94
155GG-4.04-3.05-0.98
156CC-0.17-0.16-0.01
157RR4.128.75-4.62
158VV3.43-3.617.04
159TT1.230.730.51
160DD-2.314.58-6.89
161AA0.380.350.03
162PP-1.39-2.851.46
163CC1.992.39-0.4
164SS0.661.74-1.08
165NN0.733.51-2.78
166MM1.60.960.65
167LL-2.1810.83-13.02
168GG-1.860.44-2.31
169MM-2.28-0.49-1.79
170LL1.53-4.235.76
171SS-0.37-1.861.49
172GG-1.01-0.16-0.86
173LL7.72-1.959.67
174II-4.05-2.19-1.86
175AA-1.03-2.191.16
176DD-1.764.86-6.62
177SS0.370.61-0.24
178QQ-2.81-1.27-1.55
179II-3.961.39-5.35
180SS-2.411.45-3.85
181AA-2.960.88-3.84
182S-1.74--
183SS-1.6513.02-14.67
184T--0.57--
185-X--0.17-
186-F--0.11-
187QQ4.151.143.01
188E-8.19--
189L-10.36--
190W-3.63--
191S-1.78--
192-C-1.82-
193-N-0.64-
194-V-5.89-
195PP-3.83-1.24-2.59
196-L--2.38-
197-G--1.95-
198-M--2.14-
199-E-0.03-
200SS1.620.221.39
201-G--0.88-
202-R-10.69-
203-I--5.37-
204AA-1.16-1.20.05
205-N--1.05-
206-E-3.66-
207-Q--3.57-
208-I--3.02-
209-S--2.48-
210AA-2.59-1.61-0.97
211R--3.25--
212L--2.5--
213V-6.32--
214SS9.121.817.32
215SS2.75-1.894.65
216R-3.35--
217-T-0.42-
218-Y-2.16-
219SS0.19-0.010.2
220-D-0.92-
221GG-0.36-1.330.97
222W--3.52--
223F--3.22--
224P--2.73--
225RR3.57-0.13.67
226I-5.3--
227-W-0.83-
228-T-1.25-
229PP-2.58-5.092.51
230QQ6.50.745.76
231A-1.69--
232QQ5.960.855.11
233P--3.48--
234-S--1.49-
235-R--3.24-
236-L--1.09-
237-H--1.18-
238GG-1.671.79-3.46
239E-3.85--
240E-0.37--
241-D--0.05-
242-D--1.22-
243-N--2.96-
244-G--0.25-
245WW-4.19-4.830.64
246-T--0.6-
247-P--6.01-
248-N-0.73-
249LL-5.212.83-8.04
250-D--1.46-
251-S-0.5-
252-N-1.23-
253-K-2.49-
254-E-1.43-
255-Y--3.23-
256-L--5.54-
257QQ-2.88-2.47-0.41
258VV-3.97-4.630.66
259DD-5.02-4.83-0.19
260LL-3.65-4.40.74
261G--2.3--
262-R-5.04-
263-F-7.39-
264-L--1.19-
265TT3.78-1.645.42
266P--2.85--
267K-2.55--
268-M--2.19-
269-L--5.88-
270TT-2.04-2.790.75
271V--4.24--
272K-4.05--
273G--1.89--
274V--2.29--
275I--5.72--
276-A--1.48-
277II-3.95-2.95-1.0
278-A--2.91-
279-T--2.13-
280QQ-3.47-2.19-1.28
281GG-3.05-3.290.24
282AA-1.94-2.420.48
283-I--0.57-
284-S--1.92-
285RR3.548.01-4.48
286G--0.93--
287G-13.69--
288A-1.61--
289V-1.42--
290EE2.770.771.99
291A-2.06--
292R-0.28--
293A--1.53--
294F--4.92--
295-T-0.55-
296-Q-1.23-
297-N--0.93-
298-G-1.26-
299-Y--3.6-
300-Y--4.46-
301VV-5.14-4.27-0.87
302R-0.56--
303K-4.58--
304F--6.71--
305KK-0.141.61-1.75
306V--4.09--
307SS-1.21-2.531.32
308YY-3.24-5.862.62
309S--2.54--
310-K--4.81-
311LL0.81-5.125.93
312-E--3.71-
313-V--4.11-
314-S--2.6-
315-T--0.89-
316NN-0.51-0.80.29
317GG-3.11-1.94-1.17
318K--0.35--
319-E-0.68-
320DD1.91-0.422.33
321WW-2.56.88-9.38
322E--0.81--
323-M--0.02-
324-V--1.84-
325YY-2.3-2.01-0.29
326I--2.85--
327Q-0.1--
328D--2.07--
329P-0.64--
330RR5.2511.61-6.36
331T-1.41--
332Q-2.27--
333Q-2.66--
334P--4.87--
335K--1.75--
336L-4.1--
337F--4.62--
338E--1.49--
339-H-3.57-
340GG-2.790.57-3.36
341-K-3.2-
342NN-0.56-0.18-0.38
343M-6.67--
344HH-1.770.23-2.01
345Y--1.55--
346-K-0.56-
347-V--0.42-
348-F--4.58-
349-Q-9.54-
350-A-3.46-
351-N-5.14-
352-N-3.33-
353DD-1.390.86-2.25
354-A--1.68-
355TT2.69-1.223.91
356-E-2.23-
357-V--2.23-
358-V-1.87-
359-L--1.44-
360-N--1.8-
361-K-0.7-
362-L--3.27-
363-H-3.97-
364-A-0.4-
365PP44.53-4.3448.87
366D--1.17--
367I-4.79--
368R-0.03--
369-L--4.36-
370-L--5.16-
371-T--1.07-
372RR-0.92-0.43-0.49
373FF-1.72-1.03-0.68
374D-0.94--
375P--2.74--
376I--1.8--
377P--1.63--
378A--1.45--
379Q--3.44--
380Y--4.59--
381VV-4.1-1.15-2.95
382RR-2.31-4.11.79
383V--5.43--
384Y-0.67--
385P--5.27--
386E-0.77--
387-I--5.28-
388RR4.74-0.725.47
389-P--5.82-
390-Q--1.19-
391-T-0.77-
392WW-2.82-3.370.55
393-H-2.43-
394SS-1.173.4-4.57
395P-0.04--
396A-0.46--
397GG-2.8-0.56-2.24
398II-1.33-4.22.87
399G--0.07--
400M--1.82--
401-A--1.64-
402-L-4.44-
403RR-2.490.1-2.59
404LL-2.37-2.430.05
405EE-4.58-4.80.22
406V--5.58--
407LL-6.88-8.511.63
408-F--5.02-
409GG-3.75-3.52-0.23
410CC0.48-0.420.9
411D-0.33--
412W-2.52--
413-R-3.21-
414-V--2.66-
415TT5.291.294.0
416-D-2.92-
417-A-0.51-
418-P--3.83-
419-C-2.6-
420-S-3.34-
421-N-3.55-
422-M--1.7-
423-L-11.43-
424-G-0.19-
425-M--0.42-
426-L--4.18-
427-S--1.23-
428-G--0.07-
429-L--1.25-
430-I--2.56-
431-A--2.49-
432-D-4.95-
433-S-0.79-
434-Q--2.06-
435-I-2.15-
436-S-1.02-
437-A--0.16-
438-S-2.03-
439XX0.56-0.070.63