Analysis of 3m7pA

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	-	-	0.38	0.93	0.38	0.79	0.0	0.13	0.08	-	-	-
000	-	-	0.28	0.38	0.31	0.34	-	0.04	-	001; 001; 008; 007; 007; 008; 003; 003; 010; 010	0.30; 0.30; 0.28; 0.28; 0.28; 0.28; 0.27; 0.27; 0.25; 0.25	0.38; 0.38; 0.35; 0.31; 0.33; 0.34; 0.52; 0.51; 0.35; 0.35
001	-	-	0.38	0.76	0.37	0.55	0.0	0.16	0.02	002; 002; 001; 001; 008; 008; 005; 005; 003; 007	0.40; 0.40; 0.38; 0.38; 0.32; 0.32; 0.27; 0.27; 0.26; 0.24	0.51; 0.52; 0.82; 0.82; 0.85; 0.85; 0.37; 0.36; 0.82; 0.59
002	-	-	0.31	0.49	0.25	0.63	0.0	0.1	0.0	001; 002; 002; 001; 008; 008; 005; 003; 007; 007	0.33; 0.32; 0.32; 0.32; 0.28; 0.28; 0.26; 0.26; 0.26; 0.26	0.88; 0.60; 0.60; 0.88; 0.36; 0.35; 0.65; 0.37; 0.36; 0.36
003	-	-	0.16	0.33	0.18	0.35	-	0.06	-	005; 005; 007; 007; 010; 003; 010; 003; 004; 004	0.32; 0.32; 0.29; 0.29; 0.27; 0.26; 0.26; 0.26; 0.24; 0.24	0.30; 0.30; 0.28; 0.26; 0.27; 0.33; 0.29; 0.35; 0.35; 0.35
004	-	-	0.26	0.32	0.22	0.47	-	0.09	-	002; 002; 003; 003; 010; 004; 009; 006; 004; 006	0.28; 0.28; 0.27; 0.26; 0.25; 0.25; 0.25; 0.25; 0.25; 0.25	0.39; 0.39; 0.37; 0.37; 0.27; 0.33; 0.28; 0.29; 0.33; 0.30
005	-	-	0.27	0.28	0.2	0.33	-	0.07	-	008; 008; 002; 002; 004; 007; 004; 007; 005; 005	0.28; 0.27; 0.26; 0.26; 0.25; 0.25; 0.25; 0.25; 0.23; 0.23	0.27; 0.27; 0.32; 0.32; 0.30; 0.35; 0.30; 0.36; 0.32; 0.33
006	-	-	0.34	0.51	0.38	0.5	0.0	0.02	0.0	002; 002; 003; 003; 008; 008; 001; 001; 010; 010	0.37; 0.37; 0.34; 0.34; 0.31; 0.31; 0.28; 0.28; 0.26; 0.26	0.76; 0.76; 0.33; 0.34; 0.33; 0.32; 0.62; 0.62; 0.38; 0.38

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	Q	-	7.07	-	-
2	P	-	-1.76	-	-
3	H	-	0.54	-	-
4	P	-	-2.95	-	-
5	-	D	-	-2.85	-
6	Q	Q	8.85	-1.05	9.9
7	P	-	-3.73	-	-
8	P	-	31.58	-	-
9	P	-	-1.29	-	-
10	Y	-	0.26	-	-
11	G	-	-1.67	-	-
12	H	-	-2.35	-	-
13	C	C	0.94	-1.63	2.57
14	-	I	-	0.29	-
15	V	V	0.11	1.53	-1.42
16	T	-	-1.18	-	-
17	D	D	4.03	-0.01	4.04
18	S	-	0.51	-	-
19	G	-	-2.61	-	-
20	V	-	0.43	-	-
21	V	-	-1.45	-	-
22	-	D	-	-0.48	-
23	-	I	-	1.32	-
24	-	T	-	-1.46	-
25	Y	Y	0.02	-5.9	5.92
26	S	-	-2.0	-	-
27	-	N	-	-1.62	-
28	V	V	-1.88	0.56	-2.45
29	G	-	-2.41	-	-
30	M	-	7.4	-	-
31	Q	Q	-2.94	2.31	-5.25
32	W	-	-6.73	-	-
33	L	-	3.25	-	-
34	K	-	6.54	-	-
35	-	D	-	-3.49	-
36	T	T	0.5	-1.12	1.62
37	Q	-	8.42	-	-
38	G	-	1.38	-	-
39	N	-	11.59	-	-
40	-	F	-	-5.36	-
41	-	H	-	-0.41	-
42	K	K	4.79	-3.05	7.84
43	Q	-	7.1	-	-
44	-	K	-	0.35	-
45	-	H	-	-2.52	-
46	-	E	-	3.12	-
47	-	E	-	0.05	-
48	-	G	-	-1.92	-
49	-	H	-	-2.19	-
50	M	M	11.27	-1.16	12.44
51	L	L	12.26	-4.64	16.9
52	-	N	-	459.21	-
53	C	C	18.01	-0.08	18.09
54	T	T	0.24	-3.1	3.34
55	C	C	-1.72	-3.14	1.42
56	L	-	9.69	-	-
57	-	F	-	-3.18	-
58	G	G	1.55	-1.0	2.55
59	N	-	1.83	-	-
60	-	Q	-	2.71	-
61	G	G	-1.74	-1.64	-0.09
62	V	-	-1.14	-	-
63	S	-	-0.51	-	-
64	-	R	-	6.07	-
65	-	G	-	-1.37	-
66	-	R	-	2.7	-
67	-	W	-	-4.66	-
68	-	K	-	2.23	-
69	C	C	19.58	0.3	19.28
70	Q	-	7.02	-	-
71	E	-	5.9	-	-
72	T	-	3.2	-	-
73	A	-	0.91	-	-
74	-	D	-	-3.59	-
75	-	P	-	-3.62	-
76	V	V	-1.82	1.7	-3.52
77	T	-	0.63	-	-
78	-	D	-	-3.29	-
79	Q	Q	4.12	-5.23	9.35
80	T	-	-1.48	-	-
81	Y	-	-0.42	-	-
82	G	-	-0.81	-	-
83	G	-	-0.93	-	-
84	N	-	-0.2	-	-
85	-	C	-	-1.86	-
86	-	Q	-	-2.24	-
87	-	D	-	-5.41	-
88	S	S	4.42	1.78	2.64
89	N	-	3.38	-	-
90	G	-	-0.84	-	-
91	E	E	8.64	8.84	-0.2
92	P	-	-4.74	-	-
93	C	-	-0.56	-	-
94	V	-	561.62	-	-
95	L	-	345.24	-	-
96	P	-	367.18	-	-
97	F	-	40.07	-	-
98	T	T	924.38	0.65	923.73
99	Y	-	469.33	-	-
100	N	-	1.4	-	-
101	G	G	92.8	-2.38	95.18
102	R	-	172.91	-	-
103	T	T	-1.0	-0.2	-0.81
104	F	F	-3.37	-3.49	0.12
105	Y	Y	-2.68	-5.72	3.05
106	S	-	-0.11	-	-
107	C	-	0.4	-	-
108	T	-	-1.43	-	-
109	T	-	-2.16	-	-
110	E	-	-1.52	-	-
111	G	-	0.3	-	-
112	R	-	1.94	-	-
113	Q	Q	540.63	-2.5	543.14
114	D	-	-2.87	-	-
115	-	I	-	0.4	-
116	G	G	-1.57	-1.96	0.39
117	H	-	43.87	-	-
118	L	-	-2.07	-	-
119	W	-	-6.81	-	-
120	C	-	-2.2	-	-
121	S	-	-1.21	-	-
122	T	-	-1.78	-	-
123	T	-	2.64	-	-
124	-	D	-	-2.57	-
125	S	S	672.53	-0.97	673.5
126	N	-	80.26	-	-
127	Y	-	8.31	-	-
128	-	W	-	-5.41	-
129	E	E	11.63	2.91	8.72
130	Q	-	5.41	-	-
131	D	-	5.26	-	-
132	Q	-	-1.12	-	-
133	K	K	4.92	6.87	-1.96
134	Y	Y	-3.22	5.52	-8.74
135	S	-	0.03	-	-
136	F	-	-4.88	-	-
137	C	-	-0.46	-	-
138	T	-	-0.66	-	-
139	D	-	0.18	-	-
140	H	-	2.28	-	-
141	T	-	1.77	-	-
142	V	-	2.17	-	-
143	L	-	-1.27	-	-
144	V	V	6.57	15.28	-8.71
145	Q	-	0.73	-	-
146	T	-	-1.53	-	-
147	R	-	1.94	-	-
148	G	-	-0.84	-	-
149	G	-	-1.12	-	-
150	N	-	2.8	-	-
151	S	-	1.8	-	-
152	N	-	-0.54	-	-
153	G	-	-1.79	-	-
154	A	-	-2.71	-	-
155	L	-	-2.22	-	-
156	C	-	-0.17	-	-
157	H	-	1.04	-	-
158	F	-	1.73	-	-
159	P	-	-1.29	-	-
160	F	-	-2.69	-	-
161	L	-	-0.45	-	-
162	Y	-	-1.95	-	-
163	N	-	-0.83	-	-
164	N	-	10.81	-	-
165	H	H	1.24	42.55	-41.31
166	N	-	371.0	-	-
167	Y	-	-2.84	-	-
168	T	-	0.49	-	-
169	D	-	-2.12	-	-
170	C	-	-1.08	-	-
171	T	-	0.04	-	-
172	S	-	12.1	-	-
173	E	-	1.6	-	-
174	G	G	-0.18	6.75	-6.93
175	R	-	-0.53	-	-
176	-	V	-	23.68	-
177	R	R	8.09	0.85	7.24
178	D	-	-3.3	-	-
179	N	-	3.62	-	-
180	M	-	4.86	-	-
181	K	-	4.74	-	-
182	W	-	-5.73	-	-
183	C	-	-2.02	-	-
184	G	-	-0.77	-	-
185	T	-	-1.7	-	-
186	T	-	0.19	-	-
187	Q	-	5.44	-	-
188	N	-	5.69	-	-
189	Y	Y	0.47	-2.61	3.08
190	D	-	-2.72	-	-
191	A	-	1.76	-	-
192	D	-	4.05	-	-
193	Q	Q	2.51	-1.14	3.65
194	K	-	-1.52	-	-
195	F	-	-2.43	-	-
196	G	-	-1.59	-	-
197	F	-	-3.13	-	-
198	C	C	3.12	-1.71	4.83
199	P	-	-1.71	-	-
200	M	-	5.44	-	-
201	A	-	0.64	-	-
202	A	-	0.68	-	-
203	H	-	25.24	-	-
204	E	-	-5.73	-	-
205	E	-	-8.84	-	-
206	I	-	1.82	-	-
207	-	Y	-	-1.73	-
208	C	C	-0.45	-3.25	2.79
209	T	-	-1.03	-	-
210	T	-	2.77	-	-
211	N	-	3.67	-	-
212	E	-	-2.76	-	-
213	G	-	-2.66	-	-
214	V	-	2.62	-	-
215	M	-	3.5	-	-
216	Y	Y	-5.03	-2.11	-2.93
217	-	G	-	-0.93	-
218	R	R	0.09	8.19	-8.11
219	-	G	-	-2.55	-
220	I	I	0.41	3.82	-3.41
221	G	G	-1.9	-1.03	-0.87
222	D	-	-4.2	-	-
223	Q	-	4.29	-	-
224	-	E	-	-5.39	-
225	W	W	-5.35	0.83	-6.18
226	D	-	-0.5	-	-
227	K	-	0.93	-	-
228	Q	-	12.45	-	-
229	H	-	10.56	-	-
230	D	-	7.24	-	-
231	M	-	11.41	-	-
232	G	-	1.47	-	-
233	H	H	11.51	-1.49	13.0
234	M	-	6.71	-	-
235	M	-	12.78	-	-
236	R	-	7.11	-	-
237	C	C	0.05	0.26	-0.21
238	-	Q	-	2.95	-
239	-	P	-	-4.08	-
240	-	L	-	7.19	-
241	-	Q	-	3.34	-
242	T	T	-1.58	0.92	-2.5
243	C	-	-1.62	-	-
244	-	Y	-	2.74	-
245	-	P	-	0.68	-
246	-	X	-	454.19	-
247	V	V	0.59	3.39	-2.8
248	-	V	-	3.77	-
249	G	G	0.01	1.29	-1.28
250	N	-	0.32	-	-
251	-	L	-	2.15	-
252	-	X	-	1.71	-
253	G	G	0.48	-1.89	2.38
254	-	Q	-	-0.81	-
255	R	R	6.95	3.33	3.63
256	G	G	0.13	-1.49	1.62
257	E	E	-2.62	-0.84	-1.78
258	W	-	1.35	-	-
259	T	-	-0.81	-	-
260	C	-	0.87	-	-
261	I	-	-0.92	-	-
262	A	-	0.54	-	-
263	Y	-	-0.51	-	-
264	S	-	1.26	-	-
265	Q	-	13.56	-	-
266	L	-	8.36	-	-
267	R	R	23.97	3.61	20.36
268	-	G	-	0.47	-
269	-	F	-	11.87	-
270	-	X	-	16.12	-
271	-	G	-	5.99	-
272	D	D	9.7	-3.43	13.13
273	Q	Q	7.19	-0.81	8.0
274	C	C	3.66	-1.62	5.27
275	I	I	3.82	-0.07	3.9
276	V	V	-3.23	-1.5	-1.73
277	D	D	2.39	1.43	0.96
278	D	D	3.79	3.2	0.59
279	I	I	5.8	1.36	4.44
280	T	T	-1.42	-1.17	-0.25
281	Y	Y	-2.8	-5.53	2.74
282	N	N	0.11	-1.35	1.46
283	V	V	0.57	0.87	-0.3
284	N	-	333.57	-	-
285	-	Q	-	4.22	-
286	D	D	-9.8	-1.23	-8.57
287	T	T	2.49	-1.08	3.57
288	F	F	-0.96	-4.97	4.01
289	H	H	0.59	-0.78	1.36
290	K	K	0.95	-2.87	3.82
291	R	-	3.15	-	-
292	-	K	-	0.14	-
293	H	H	14.11	-4.05	18.16
294	E	E	1.09	2.86	-1.77
295	E	E	-8.95	-0.22	-8.73
296	G	G	0.28	-2.08	2.37
297	H	H	2.0	-2.77	4.78
298	M	M	2.17	-2.85	5.01
299	L	L	-1.63	-4.44	2.81
300	N	N	449.01	451.5	-2.49
301	C	C	10.64	0.12	10.53
302	T	T	23.04	-2.09	25.14
303	C	C	7.37	-2.91	10.28
304	-	F	-	-1.08	-
305	-	G	-	-1.44	-
306	-	Q	-	2.42	-
307	-	G	-	-1.35	-
308	-	R	-	2.38	-
309	-	G	-	-2.47	-
310	-	R	-	0.24	-
311	W	W	6.19	-4.74	10.93
312	K	K	3.29	4.69	-1.4
313	C	C	10.65	0.26	10.39
314	D	D	2.01	-3.79	5.8
315	P	P	-3.75	-3.95	0.21
316	V	V	-2.12	1.06	-3.18
317	D	D	2.06	-2.53	4.59
318	Q	Q	-0.05	-4.43	4.37
319	C	C	-0.79	-1.75	0.96
320	Q	Q	-0.04	-2.18	2.15
321	D	D	-2.5	-4.16	1.65
322	S	S	0.57	1.67	-1.1
323	E	E	13.99	6.57	7.41
324	T	T	2.17	1.16	1.0
325	G	G	-0.51	-2.44	1.93
326	T	T	6.79	0.16	6.63
327	F	F	0.64	-3.71	4.35
328	Y	Y	-5.64	-5.79	0.14
329	Q	Q	-2.48	-2.58	0.1
330	I	I	-0.23	1.51	-1.74
331	G	G	-1.5	-1.58	0.08
332	D	D	-2.44	-2.25	-0.19
333	S	S	8.0	-1.24	9.24
334	W	W	-5.52	-5.61	0.09
335	E	E	-0.47	0.04	-0.51
336	K	K	-2.53	2.64	-5.17
337	Y	Y	10.9	2.01	8.89
338	V	V	3.49	8.21	-4.72
339	H	H	9.92	1.39	8.53
340	G	G	-0.38	-1.86	1.48
341	V	V	8.77	2.11	6.66
342	R	R	200.49	-0.48	200.97
343	Y	Y	-3.43	5.72	-9.15
344	Q	Q	1.53	0.47	1.06
345	C	C	-0.94	-1.95	1.01
346	Y	Y	-2.14	-2.92	0.78
347	C	C	-1.93	-2.75	0.83
348	Y	Y	29.64	-2.88	32.52
349	G	G	-1.23	-1.06	-0.17
350	R	R	387.8	5.88	381.92
351	G	G	-2.09	-2.88	0.79
352	I	I	1.56	1.39	0.17
353	G	G	-1.08	-1.57	0.49
354	E	E	-5.97	-2.62	-3.35
355	W	W	-0.27	3.33	-3.59
356	H	H	-3.05	4.79	-7.83
357	C	C	2.1	1.54	0.56
358	Q	Q	3.68	1.78	1.9
359	P	P	-4.76	-2.7	-2.07
360	L	L	6.56	5.82	0.74
361	Q	-	6.68	-	-
362	T	-	2.63	-	-
363	X	-	369.43	-	-
364	X	-	332.66	-	-
365	X	-	448.36	-	-
366	X	-	-24.38	-	-
367	X	-	9.72	-	-
368	X	-	20.77	-	-
369	X	-	13.69	-	-
370	X	X	-6.09	446.59	-452.67
371	X	X	6.07	-0.47	6.54
372	-	G	-	0.41	-
373	-	Q	-	1.12	-
374	-	R	-	10.32	-
375	-	V	-	7.33	-
376	-	V	-	2.98	-
377	-	G	-	0.95	-
378	-	L	-	8.21	-
379	X	X	-8.19	6.82	-15.01
380	-	G	-	-2.08	-
381	-	Q	-	-2.39	-
382	-	R	-	0.68	-
383	-	G	-	-1.94	-
384	-	E	-	-0.55	-
385	-	R	-	3.19	-
386	-	G	-	1.42	-
387	-	F	-	5.19	-
388	X	X	959.72	8.96	950.77
389	-	G	-	2.42	-
390	-	L	-	9.32	-
391	X	X	3736.27	3.77	3732.49
392	-	G	-	1.25	-
393	-	Y	-	8.01	-

Analysis of pair 3m7pA_3ejhA

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