Analysis of 4qhhA

Cluster metrics table

cluster	n	neff	AF2_TM1	AF2_TM2	AF3_TM1	AF3_TM2	RE-MSAT-COM	RE-MSAT1	RE-MSAT2	ESM_SEQIDS	ESM_TM1_LIST	ESM_TM2_LIST
Deep	-	-	0.64	0.95	0.64	0.95	0.37	0.34	0.43	-	-	-
000	-	-	0.65	0.95	0.64	0.95	0.39	0.34	0.52	001; 001; 003; 003; 004; 004; 002; 006; 002; 006	0.65; 0.65; 0.63; 0.63; 0.62; 0.61; 0.55; 0.54; 0.54; 0.54	0.94; 0.94; 0.85; 0.85; 0.62; 0.69; 0.69; 0.71; 0.70; 0.71
001	-	-	0.34	0.34	0.26	0.25	0.0	0.0	0.0	002; 007; 002; 007; 010; 010; 001; 001; 004; 004	0.36; 0.36; 0.36; 0.36; 0.35; 0.35; 0.33; 0.33; 0.32; 0.32	0.36; 0.36; 0.36; 0.36; 0.36; 0.36; 0.33; 0.33; 0.31; 0.31
002	-	-	0.26	0.49	0.27	0.49	0.0	0.0	0.0	002; 002; 005; 005; 009; 009; 007; 007; 006; 006	0.48; 0.48; 0.46; 0.46; 0.41; 0.41; 0.38; 0.38; 0.36; 0.36	0.48; 0.48; 0.47; 0.47; 0.40; 0.40; 0.39; 0.39; 0.37; 0.37
003	-	-	0.46	0.53	0.45	0.49	0.04	0.04	0.03	006; 005; 006; 005; 001; 001; 008; 008; 002; 002	0.57; 0.57; 0.57; 0.57; 0.54; 0.54; 0.50; 0.50; 0.46; 0.46	0.69; 0.70; 0.69; 0.70; 0.66; 0.66; 0.69; 0.69; 0.59; 0.59
004	-	-	0.42	0.47	0.38	0.42	0.0	0.0	0.0	009; 009; 004; 003; 003; 004; 008; 008; 006; 006	0.55; 0.55; 0.54; 0.54; 0.54; 0.54; 0.48; 0.48; 0.45; 0.45	0.64; 0.64; 0.66; 0.66; 0.66; 0.66; 0.62; 0.62; 0.55; 0.55
005	-	-	0.39	0.38	0.42	0.4	0.0	0.0	0.0	001; 009; 009; 001; 006; 006; 003; 007; 003; 007	0.42; 0.42; 0.42; 0.42; 0.38; 0.38; 0.35; 0.35; 0.35; 0.35	0.42; 0.41; 0.41; 0.42; 0.38; 0.38; 0.32; 0.36; 0.32; 0.36
006	-	-	0.26	0.24	0.2	0.19	0.0	0.0	0.0	003; 006; 003; 006; 004; 004; 001; 002; 001; 002	0.30; 0.30; 0.30; 0.30; 0.29; 0.29; 0.28; 0.28; 0.28; 0.28	0.28; 0.28; 0.28; 0.28; 0.28; 0.28; 0.28; 0.26; 0.28; 0.26
007	-	-	0.57	0.66	0.45	0.49	0.07	0.05	0.08	008; 008; 001; 001; 006; 006; 002; 002; 004; 004	0.64; 0.64; 0.63; 0.63; 0.59; 0.59; 0.59; 0.59; 0.58; 0.58	0.82; 0.82; 0.80; 0.80; 0.57; 0.56; 0.58; 0.58; 0.55; 0.55
008	-	-	0.26	0.26	0.24	0.26	0.0	0.0	0.0	002; 003; 003; 002; 001; 001; 006; 006; 007; 008	0.30; 0.30; 0.30; 0.30; 0.26; 0.26; 0.24; 0.24; 0.24; 0.23	0.29; 0.29; 0.29; 0.29; 0.25; 0.25; 0.22; 0.22; 0.20; 0.19
009	-	-	0.3	0.3	0.19	0.17	0.0	0.0	0.0	008; 008; 002; 002; 007; 007; 001; 001; 009; 009	0.35; 0.35; 0.32; 0.32; 0.32; 0.32; 0.31; 0.31; 0.30; 0.30	0.34; 0.34; 0.32; 0.32; 0.31; 0.31; 0.31; 0.31; 0.30; 0.30

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	-	M	-	8.81	-
2	K	K	13.13	-1.03	14.16
3	D	D	2.68	0.25	2.43
4	R	R	5.42	3.87	1.55
5	K	K	0.77	0.95	-0.18
6	I	I	4.12	1.59	2.54
7	L	L	-1.09	-4.05	2.96
8	N	N	-0.21	-1.68	1.47
9	E	E	0.99	2.72	-1.72
10	I	I	-1.09	-2.4	1.3
11	L	L	0.81	-3.4	4.21
12	S	S	4.76	-0.39	5.15
13	N	N	3.35	2.12	1.23
14	T	T	-0.78	-0.49	-0.29
15	I	I	2.56	-3.83	6.39
16	N	N	1.75	0.9	0.84
17	E	E	3.68	0.06	3.62
18	L	L	-3.34	-5.68	2.34
19	N	N	-0.85	0.03	-0.88
20	L	L	0.85	-3.84	4.69
21	N	N	1.84	-0.58	2.42
22	D	D	-0.46	2.31	-2.77
23	K	K	5.81	0.18	5.63
24	K	K	-0.46	2.57	-3.03
25	A	A	-2.77	0.88	-3.65
26	N	N	6.5	2.41	4.09
27	I	I	-1.11	-3.59	2.49
28	K	K	6.24	0.51	5.73
29	I	I	-1.42	-3.3	1.88
30	K	K	5.84	2.28	3.55
31	I	I	0.06	-1.86	1.91
32	K	K	2.77	2.25	0.52
33	P	P	0.74	-3.58	4.32
34	L	L	-0.12	-3.5	3.38
35	K	K	8.6	5.56	3.05
36	R	R	8.2	10.57	-2.37
37	K	K	15.46	3.16	12.3
38	I	I	2.16	10.44	-8.28
39	A	A	-0.82	-2.39	1.56
40	S	S	-2.28	-1.68	-0.61
41	I	I	-1.99	-1.93	-0.07
42	S	S	0.08	0.09	-0.01
43	L	L	7.11	-0.52	7.63
44	T	T	4.32	2.23	2.09
45	N	N	4.71	2.58	2.14
46	K	K	1.78	6.87	-5.09
47	T	T	0.03	-3.42	3.45
48	I	I	-2.65	-4.9	2.25
49	Y	Y	-0.68	-2.93	2.25
50	I	I	-2.16	-3.67	1.52
51	N	N	-3.63	-5.2	1.58
52	K	K	1.34	1.51	-0.18
53	N	N	-0.71	0.25	-0.96
54	I	I	0.4	1.32	-0.92
55	L	L	0.3	-1.02	1.32
56	P	P	-2.45	-1.92	-0.54
57	Y	Y	0.5	0.27	0.23
58	L	L	-3.11	-3.55	0.44
59	S	S	-2.53	-0.71	-1.82
60	D	D	0.1	-1.78	1.88
61	E	E	3.6	1.32	2.28
62	E	E	-1.55	-1.15	-0.4
63	I	I	-1.52	-3.15	1.63
64	R	R	-1.7	4.43	-6.13
65	F	F	0.86	-4.81	5.67
66	I	I	0.33	1.78	-1.45
67	L	L	0.18	-4.96	5.14
68	A	A	-1.94	-3.79	1.85
69	H	H	6.26	7.3	-1.04
70	E	E	-0.1	-1.17	1.07
71	L	L	-4.03	-6.28	2.25
72	L	L	0.04	-5.08	5.13
73	H	H	6.02	10.15	-4.13
74	L	L	-2.83	2.02	-4.85
75	K	K	-1.26	-4.24	2.98
76	Y	Y	-0.02	-2.98	2.96
77	G	G	-1.43	1.08	-2.5
78	K	K	7.81	3.04	4.77
79	Y	Y	-0.81	2.68	-3.49
80	H	H	1.6	17.2	-15.6
81	I	I	5.01	2.41	2.6
82	N	N	3.72	3.74	-0.02
83	E	E	4.17	14.18	-10.01
84	F	F	7.98	-2.52	10.5
85	E	E	10.98	10.66	0.31
86	E	E	2.18	-1.14	3.32
87	E	E	5.83	2.08	3.75
88	L	L	4.55	-1.93	6.48
89	L	L	0.19	2.22	-2.03
90	F	F	-4.43	1.64	-6.07
91	L	L	0.08	-2.15	2.22
92	F	F	-1.34	-2.41	1.07
93	P	P	-3.03	0.87	-3.89
94	N	N	-1.01	-1.91	0.9
95	K	K	3.04	2.23	0.81
96	E	E	1.01	8.26	-7.26
97	A	A	-1.63	-0.24	-1.39
98	I	I	1.55	-2.68	4.22
99	L	L	-1.52	-1.81	0.3
100	I	I	0.79	4.75	-3.96
101	N	N	1.51	0.75	0.77
102	L	L	3.01	4.12	-1.11
103	I	I	9.44	2.84	6.6
104	N	N	0.07	4.31	-4.24
105	K	K	5.43	1.43	3.99
106	L	L	1.97	4.24	-2.26
107	H	H	3.15	3.11	0.03
108	Q	Q	7.29	9.35	-2.07
109	K	K	3.89	14.82	-10.93
110	X	-	5.89	-	-
111	X	-	-1.08	-	-
112	X	-	2.63	-	-
113	X	-	-0.06	-	-
114	X	X	1.43	27.12	-25.7
115	X	X	1.98	2.02	-0.04

Analysis of pair 4qhhA_4qhfA

Figure 1: Two structures (Fold1 & Fold2)

Figure 2: Two structures aligned

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

Aligned per-residue ΔΔG