Analysis of 1xjuB

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	-	-	0.78	0.98	0.81	0.97	-	0.42	0.04	-	-	-
000	-	-	0.53	0.55	0.55	0.57	0.0	0.04	0.0	004; 007; 004; 007; 006; 006; 001; 001; 005; 002	0.66; 0.66; 0.66; 0.66; 0.65; 0.65; 0.64; 0.64; 0.63; 0.63	0.73; 0.71; 0.73; 0.71; 0.74; 0.74; 0.71; 0.71; 0.72; 0.69
001	-	-	0.64	0.6	0.62	0.63	0.0	0.0	0.04	001; 008; 001; 008; 003; 003; 002; 002; 007; 007	0.67; 0.67; 0.67; 0.67; 0.66; 0.66; 0.64; 0.64; 0.63; 0.63	0.73; 0.72; 0.73; 0.72; 0.72; 0.72; 0.68; 0.68; 0.71; 0.71
002	-	-	0.68	0.68	0.67	0.68	0.0	0.04	0.0	010; 010; 004; 004; 001; 001; 009; 009; 008; 008	0.77; 0.77; 0.73; 0.73; 0.72; 0.72; 0.71; 0.71; 0.67; 0.67	0.93; 0.93; 0.89; 0.89; 0.66; 0.66; 0.74; 0.74; 0.84; 0.84
003	-	-	0.52	0.55	0.52	0.6	0.0	0.0	0.02	004; 004; 002; 002; 005; 003; 003; 005; 001; 009	0.72; 0.72; 0.70; 0.70; 0.66; 0.66; 0.66; 0.66; 0.65; 0.65	0.85; 0.85; 0.74; 0.74; 0.81; 0.82; 0.82; 0.81; 0.71; 0.71
004	-	-	0.63	0.57	0.59	0.56	0.0	0.02	0.0	004; 004; 008; 001; 008; 001; 005; 005; 009; 006	0.68; 0.68; 0.67; 0.67; 0.67; 0.67; 0.66; 0.66; 0.65; 0.65	0.70; 0.70; 0.84; 0.70; 0.84; 0.70; 0.81; 0.81; 0.73; 0.81
005	-	-	0.69	0.64	0.71	0.66	0.0	0.0	0.0	003; 003; 009; 009; 006; 006; 002; 007; 008; 002	0.77; 0.77; 0.75; 0.75; 0.74; 0.74; 0.69; 0.69; 0.69; 0.69	0.70; 0.70; 0.92; 0.92; 0.91; 0.91; 0.69; 0.87; 0.87; 0.69
006	-	-	0.4	0.4	0.56	0.56	0.02	0.03	0.02	005; 005; 009; 009; 003; 003; 001; 007; 001; 007	0.73; 0.73; 0.70; 0.69; 0.67; 0.67; 0.65; 0.65; 0.65; 0.65	0.84; 0.84; 0.79; 0.79; 0.69; 0.69; 0.71; 0.68; 0.71; 0.68
007	-	-	0.25	0.31	0.24	0.32	0.0	0.0	0.0	003; 005; 003; 005; 006; 004; 004; 006; 002; 002	0.65; 0.65; 0.65; 0.65; 0.64; 0.64; 0.64; 0.64; 0.63; 0.63	0.73; 0.71; 0.73; 0.71; 0.71; 0.70; 0.70; 0.71; 0.69; 0.69
008	-	-	0.61	0.56	0.6	0.52	0.0	0.0	0.0	001; 002; 004; 005; 005; 008; 001; 002; 004; 008	0.66; 0.66; 0.66; 0.66; 0.66; 0.66; 0.66; 0.66; 0.66; 0.66	0.70; 0.72; 0.82; 0.82; 0.82; 0.78; 0.71; 0.71; 0.82; 0.78
009	-	-	0.6	0.55	0.62	0.55	0.0	0.0	0.02	002; 002; 005; 006; 005; 006; 001; 001; 009; 009	0.68; 0.68; 0.66; 0.66; 0.66; 0.66; 0.65; 0.65; 0.65; 0.65	0.71; 0.71; 0.80; 0.80; 0.80; 0.80; 0.71; 0.71; 0.81; 0.81
010	-	-	0.72	0.7	0.72	0.69	0.0	0.01	0.01	005; 005; 009; 009; 001; 004; 004; 001; 007; 007	0.71; 0.71; 0.70; 0.70; 0.69; 0.69; 0.69; 0.69; 0.68; 0.68	0.85; 0.85; 0.82; 0.82; 0.71; 0.86; 0.86; 0.71; 0.82; 0.82
011	-	-	0.4	0.4	0.49	0.49	0.0	0.0	0.01	001; 001; 002; 002; 004; 004; 007; 006; 009; 009	0.64; 0.64; 0.63; 0.63; 0.41; 0.41; 0.39; 0.39; 0.39; 0.39	0.69; 0.69; 0.67; 0.67; 0.49; 0.49; 0.48; 0.48; 0.47; 0.47
012	-	-	0.75	0.76	0.76	0.76	0.0	0.01	0.03	001; 006; 006; 001; 002; 002; 007; 007; 005; 005	0.77; 0.77; 0.77; 0.76; 0.75; 0.75; 0.73; 0.73; 0.73; 0.73	0.77; 0.89; 0.89; 0.77; 0.77; 0.77; 0.89; 0.89; 0.86; 0.86
013	-	-	0.61	0.58	0.58	0.58	0.02	0.03	0.02	005; 005; 003; 007; 007; 006; 003; 006; 004; 002	0.66; 0.66; 0.65; 0.65; 0.65; 0.65; 0.65; 0.65; 0.64; 0.64	0.69; 0.69; 0.73; 0.71; 0.71; 0.71; 0.73; 0.71; 0.72; 0.68
014	-	-	0.63	0.67	0.61	0.63	0.02	0.07	0.01	001; 001; 004; 004; 007; 008; 008; 006; 006; 007	0.67; 0.67; 0.66; 0.66; 0.65; 0.65; 0.65; 0.65; 0.65; 0.65	0.71; 0.71; 0.72; 0.72; 0.73; 0.71; 0.71; 0.72; 0.72; 0.73
015	-	-	0.59	0.6	0.6	0.61	0.0	0.01	0.02	003; 003; 007; 004; 007; 005; 004; 005; 009; 001	0.67; 0.67; 0.65; 0.65; 0.65; 0.65; 0.65; 0.64; 0.63; 0.63	0.67; 0.68; 0.71; 0.72; 0.71; 0.70; 0.72; 0.70; 0.69; 0.67
016	-	-	0.79	0.97	0.83	0.98	-	0.34	0.01	001; 001; 009; 009; 007; 008; 007; 008; 010; 010	0.79; 0.79; 0.71; 0.71; 0.66; 0.66; 0.66; 0.66; 0.63; 0.63	0.79; 0.79; 0.86; 0.86; 0.79; 0.73; 0.79; 0.73; 0.57; 0.57
017	-	-	0.6	0.54	0.57	0.52	0.0	0.0	0.0	003; 009; 003; 009; 001; 005; 001; 005; 004; 002	0.65; 0.65; 0.65; 0.65; 0.64; 0.64; 0.64; 0.64; 0.63; 0.63	0.64; 0.70; 0.64; 0.70; 0.68; 0.71; 0.68; 0.71; 0.68; 0.68

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	R	-	-3.03	-	-
2	T	-	-2.34	-	-
3	N	-	-3.97	-	-
4	Q	-	1.85	-	-
5	A	-	-0.8	-	-
6	G	-	-1.95	-	-
7	L	-	-2.24	-	-
8	E	-	-1.14	-	-
9	L	-	-1.92	-	-
10	I	-	-3.62	-	-
11	G	-	-2.07	-	-
12	N	-	-0.6	-	-
13	A	-	-2.47	-	-
14	E	-	3.04	-	-
15	G	-	0.63	-	-
16	C	-	4.06	-	-
17	R	-	12.04	-	-
18	R	-	5.24	-	-
19	D	-	0.55	-	-
20	P	-	0.56	-	-
21	Y	-	-0.63	-	-
22	M	-	1.34	-	-
23	C	-	0.7	-	-
24	P	-	-5.54	-	-
25	A	-	-1.37	-	-
26	G	-	1.22	-	-
27	V	-	-0.46	-	-
28	W	-	2.53	-	-
29	T	-	-0.14	-	-
30	D	-	2.8	-	-
31	G	-	-0.34	-	-
32	I	-	0.73	-	-
33	G	-	1.38	-	-
34	N	-	9.49	-	-
35	G	G	6.0	0.56	5.44
36	V	-	9.01	-	-
37	T	-	2.42	-	-
38	P	-	-1.36	-	-
39	G	G	1.44	3.94	-2.51
40	V	-	3.85	-	-
41	R	-	3.18	-	-
42	K	-	0.74	-	-
43	T	-	-0.55	-	-
44	D	-	-1.34	-	-
45	Q	-	2.35	-	-
46	Q	-	0.03	-	-
47	I	-	-3.33	-	-
48	A	-	-1.36	-	-
49	A	A	-0.48	4.07	-4.55
50	D	-	-2.15	-	-
51	W	-	-4.74	-	-
52	E	-	-0.19	-	-
53	K	-	3.25	-	-
54	N	-	-1.91	-	-
55	I	-	-2.87	-	-
56	L	-	0.35	-	-
57	I	I	-0.08	4.94	-5.02
58	A	-	-3.15	-	-
59	E	-	-4.87	-	-
60	R	-	1.27	-	-
61	C	C	-0.55	5.03	-5.57
62	I	-	-3.49	-	-
63	N	-	-0.99	-	-
64	Q	-	0.26	-	-
65	H	-	-2.55	-	-
66	F	-	-4.38	-	-
67	R	-	-0.97	-	-
68	G	-	-0.39	-	-
69	K	-	7.75	-	-
70	D	-	-3.51	-	-
71	M	-	-3.62	-	-
72	P	-	-2.52	-	-
73	D	-	-3.11	-	-
74	N	-	-3.08	-	-
75	A	-	-3.19	-	-
76	F	-	-4.14	-	-
77	S	-	-2.46	-	-
78	A	-	-3.25	-	-
79	M	-	-5.96	-	-
80	T	-	-2.28	-	-
81	S	-	-0.4	-	-
82	A	-	-2.55	-	-
83	A	A	-4.04	0.7	-4.74
84	F	-	-5.62	-	-
85	N	-	2.74	-	-
86	M	-	0.34	-	-
87	G	-	-1.06	-	-
88	C	-	3.46	-	-
89	N	-	0.08	-	-
90	S	-	0.47	-	-
91	L	-	-5.08	-	-
92	R	-	-2.03	-	-
93	T	-	-0.73	-	-
94	Y	-	-2.52	-	-
95	Y	-	0.05	-	-
96	S	-	-2.86	-	-
97	K	-	2.75	-	-
98	-	I	-	0.96	-
99	A	A	-0.76	2.35	-3.11
100	R	-	-2.46	-	-
101	G	-	-1.86	-	-
102	M	-	9.2	-	-
103	R	-	3.0	-	-
104	V	V	-3.71	-0.57	-3.15
105	E	-	-0.54	-	-
106	-	M	-	48.11	-
107	-	I	-	-5.35	-
108	T	T	-1.64	5.52	-7.16
109	S	-	-1.03	-	-
110	I	I	-2.05	0.08	-2.14
111	H	-	0.56	-	-
112	K	-	-2.01	-	-
113	W	-	-0.85	-	-
114	A	-	-3.76	-	-
115	Q	-	-1.71	-	-
116	K	-	-0.59	-	-
117	G	-	-2.83	-	-
118	E	-	2.45	-	-
119	W	-	-1.42	-	-
120	V	V	-1.67	-2.08	0.41
121	N	-	-0.11	-	-
122	M	M	-4.79	2.67	-7.46
123	C	-	-2.39	-	-
124	N	-	-1.48	-	-
125	H	-	1.39	-	-
126	L	-	0.78	-	-
127	P	-	2.06	-	-
128	D	-	1.08	-	-
129	F	-	-3.03	-	-
130	V	-	-0.75	-	-
131	N	-	-0.02	-	-
132	S	-	-0.18	-	-
133	N	-	-0.61	-	-
134	G	-	-2.0	-	-
135	V	-	-0.71	-	-
136	P	-	-2.2	-	-
137	L	-	-1.29	-	-
138	R	-	1.7	-	-
139	G	G	-0.37	1.05	-1.42
140	L	-	-5.09	-	-
141	K	-	0.45	-	-
142	I	-	-0.58	-	-
143	R	-	0.34	-	-
144	R	-	-3.57	-	-
145	E	-	-1.92	-	-
146	K	-	-1.29	-	-
147	E	-	-5.82	-	-
148	R	-	-2.72	-	-
149	Q	-	1.5	-	-
150	L	-	-2.83	-	-
151	C	-	-0.42	-	-
152	L	-	-5.34	-	-
153	T	-	1.44	-	-
154	-	N	-	1.07	-
155	G	G	-1.58	-0.03	-1.55
156	L	-	-5.2	-	-
157	V	-	-0.25	-	-
158	N	N	-1.62	0.12	-1.74
159	E	-	0.62	-	-
160	H	-	0.75	-	-
161	X	-	-4.45	-	-
162	X	-	-6.14	-	-
163	-	V	-	0.02	-
164	R	R	-6.17	-3.16	-3.01
165	T	T	-2.0	29.67	-31.67
166	N	N	-3.41	-3.36	-0.04
167	Q	Q	2.33	3.58	-1.25
168	A	A	-1.11	-0.84	-0.27
169	G	G	-1.56	-1.32	-0.24
170	L	L	-3.19	-5.08	1.88
171	E	E	0.14	-3.24	3.38
172	L	L	-0.23	0.22	-0.45
173	I	I	-3.91	-3.44	-0.47
174	G	G	-2.25	-1.8	-0.44
175	N	N	-0.28	3.21	-3.49
176	A	A	-1.54	0.19	-1.73
177	E	E	-1.62	-0.58	-1.05
178	G	G	-0.19	-1.34	1.15
179	C	C	4.64	0.84	3.8
180	R	R	1.24	21.03	-19.79
181	R	R	2.89	4.14	-1.25
182	D	D	3.48	0.39	3.09
183	P	P	-0.71	-4.63	3.92
184	Y	Y	-1.65	-0.5	-1.15
185	M	M	-2.2	5.69	-7.89
186	C	C	0.66	10.37	-9.71
187	P	P	-5.39	7.39	-12.78
188	A	A	-2.42	6.86	-9.28
189	G	G	0.8	5.48	-4.68
190	V	V	0.48	17.49	-17.01
191	W	W	0.09	0.49	-0.4
192	T	T	1.24	-1.53	2.78
193	D	D	-0.37	5.76	-6.13
194	G	G	-0.44	-0.74	0.31
195	I	I	3.27	-1.45	4.72
196	G	G	7.73	-0.57	8.3
197	-	N	-	0.74	-
198	-	T	-	1.0	-
199	-	H	-	7.4	-
200	G	G	2.43	0.36	2.07
201	V	V	5.32	2.53	2.79
202	T	T	5.17	8.65	-3.48
203	P	P	0.5	1.41	-0.92
204	G	G	-0.4	-1.39	0.99
205	V	V	3.73	6.98	-3.24
206	R	R	2.12	5.77	-3.66
207	K	K	3.3	-1.01	4.31
208	T	T	-1.55	35.54	-37.09
209	D	D	-0.15	9.97	-10.12
210	Q	Q	4.72	1.44	3.28
211	Q	Q	-1.49	7.35	-8.84
212	I	I	-2.86	26.76	-29.62
213	A	A	-1.11	36.83	-37.94
214	A	A	-0.8	0.16	-0.96
215	D	D	-1.99	-0.91	-1.08
216	W	W	-4.22	-3.57	-0.65
217	E	E	0.51	-2.74	3.25
218	K	K	13.26	0.07	13.19
219	N	N	-2.32	-2.11	-0.21
220	I	I	-3.08	-5.1	2.02
221	L	L	-0.59	-2.88	2.29
222	I	I	-0.58	-0.34	-0.24
223	A	A	-3.18	-2.98	-0.19
224	E	E	-3.07	6.86	-9.93
225	R	R	1.03	2.76	-1.73
226	C	C	-0.87	0.03	-0.9
227	I	I	-3.54	-2.94	-0.6
228	N	N	-0.5	-0.92	0.42
229	Q	Q	2.76	2.9	-0.14
230	H	H	-1.14	-0.27	-0.87
231	F	F	-4.5	-4.58	0.07
232	R	R	-2.17	-1.65	-0.52
233	G	G	-0.45	1.12	-1.57
234	K	K	3.17	13.1	-9.93
235	D	D	-3.87	-3.51	-0.36
236	M	M	-3.83	0.61	-4.44
237	P	P	-5.22	-0.08	-5.14
238	D	D	-3.79	-0.94	-2.85
239	N	N	-2.34	-0.93	-1.41
240	A	A	-3.19	-2.85	-0.34
241	F	F	-3.93	-3.84	-0.09
242	S	S	-2.88	-2.14	-0.73
243	A	A	-3.19	-2.27	-0.92
244	M	M	-5.89	-4.85	-1.04
245	T	T	-2.21	2.93	-5.13
246	S	S	-0.45	-0.06	-0.39
247	A	A	-2.71	-2.74	0.03
248	A	A	-3.81	-3.82	0.01
249	F	F	-5.12	-1.12	-3.99
250	N	N	1.93	2.81	-0.87
251	M	M	0.83	0.4	0.43
252	G	G	-1.78	-0.88	-0.9
253	C	C	3.61	3.77	-0.16
254	N	N	4.91	0.08	4.83
255	S	S	0.36	0.93	-0.57
256	L	L	-5.23	-4.66	-0.56
257	R	R	-6.18	-0.3	-5.88
258	T	T	0.49	-0.89	1.38
259	Y	Y	-1.02	-1.26	0.24
260	Y	Y	-0.78	0.22	-1.0
261	S	S	-0.98	-2.46	1.47
262	K	K	8.81	2.49	6.32
263	A	A	0.85	1.76	-0.91
264	R	R	-0.13	5.77	-5.9
265	G	G	-0.59	-1.33	0.74
266	M	M	1.99	2.75	-0.76
267	R	R	3.88	1.11	2.78
268	V	V	-2.69	-1.96	-0.73
269	E	E	0.01	0.34	-0.33
270	T	T	-1.47	-0.27	-1.2
271	S	S	0.33	-0.13	0.45
272	I	I	-1.78	-2.49	0.71
273	H	H	-0.28	1.26	-1.54
274	K	K	-1.75	-0.74	-1.01
275	W	W	-3.1	-1.12	-1.98
276	A	A	-3.4	-2.73	-0.67
277	Q	Q	-1.31	-0.59	-0.73
278	K	K	-0.57	0.22	-0.79
279	G	G	-2.84	-2.95	0.1
280	E	E	2.6	-0.73	3.32
281	W	W	-1.39	-0.5	-0.88
282	V	V	-1.65	-0.6	-1.05
283	N	N	0.21	-0.91	1.12
284	M	M	-5.02	-4.37	-0.65
285	C	C	-2.4	-1.48	-0.92
286	N	N	-1.76	-1.09	-0.67
287	H	H	1.07	2.25	-1.18
288	L	L	0.21	-0.46	0.67
289	P	P	0.18	-1.13	1.3
290	D	D	0.89	2.26	-1.37
291	F	F	-3.32	-2.73	-0.59
292	V	V	-1.47	-1.29	-0.18
293	N	N	-1.31	-0.88	-0.43
294	S	S	-0.14	0.92	-1.05
295	N	N	0.51	0.14	0.37
296	G	G	-1.53	-0.23	-1.29
297	V	V	1.7	6.41	-4.7
298	P	P	-4.32	-1.48	-2.84
299	L	L	0.25	5.1	-4.86
300	R	R	3.89	6.63	-2.74
301	G	G	-0.23	0.61	-0.84
302	L	L	-3.83	-1.81	-2.02
303	K	K	-0.25	2.82	-3.07
304	I	I	-0.54	1.13	-1.67
305	R	R	-2.1	-0.25	-1.85
306	R	R	-4.03	-2.94	-1.09
307	E	E	-0.86	0.73	-1.59
308	K	K	-0.86	-0.41	-0.45
309	E	E	-6.04	-5.6	-0.44
310	R	R	-1.6	-1.43	-0.17
311	Q	Q	3.4	4.31	-0.9
312	L	L	-3.06	-2.39	-0.67
313	C	C	-0.39	0.28	-0.67
314	L	L	-6.25	-5.59	-0.66
315	T	T	0.9	15.26	-14.36
316	G	G	-1.75	-1.64	-0.11
317	L	L	-4.09	-2.45	-1.63
318	V	V	-1.05	0.79	-1.85
319	N	N	-1.49	1.27	-2.76
320	E	E	0.13	2.5	-2.37
321	H	H	1.58	2.84	-1.26
322	X	-	0.33	-	-
323	X	-	-2.46	-	-
324	X	-	-0.73	-	-
325	X	-	-2.69	-	-
326	X	X	-0.51	8.51	-9.02
327	X	X	-1.89	4.77	-6.65

Analysis of pair 1xjuB_1xjtA

Figure 1: Two structures (Fold1 & Fold2)

Figure 2: Two structures aligned

Figure 3: Fold1 vs best AF2

Figure 4: Fold2 vs best AF2

Figure 5: Fold1 vs best AF3

Figure 6: Fold2 vs best AF3

Figure 7: Fold1 vs best ESM3

Figure 8: Fold2 vs best ESM3

Figure 9: Deep-MSA contact map panel

Figure 10: Best clusters contact map panel

Figure 11: All clusters contact-map mosaic (small multiples).

Per-cluster contact maps

Figure 12: Aligned per-residue ΔΔG (seq alignment overlay).

Figure 13: Phylogenetic tree with per-cluster heatmap.

Cluster metrics table

Aligned per-residue ΔΔG