Analysis of 2pbkB

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	-	-	0.98	0.86	0.98	0.87	0.07	0.07	0.06	-	-	-
000	-	-	0.98	0.86	0.98	0.86	0.07	0.07	0.06	003; 001; 004; 006; 006; 001; 004; 003; 007; 007	0.85; 0.84; 0.84; 0.84; 0.84; 0.84; 0.84; 0.84; 0.80; 0.80	0.78; 0.91; 0.81; 0.79; 0.79; 0.91; 0.81; 0.78; 0.78; 0.78

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	Q	-	6.67	-	-
2	G	G	2.0	0.7	1.3
3	L	L	-0.38	0.43	-0.81
4	Y	Y	-5.32	-5.21	-0.11
5	V	V	-3.94	-3.44	-0.5
6	G	G	-1.69	-1.28	-0.41
7	G	G	-3.08	-0.96	-2.11
8	F	F	-4.46	-3.21	-1.25
9	V	V	-2.08	-1.88	-0.2
10	D	D	3.72	-4.4	8.12
11	V	V	-1.59	13.29	-14.88
12	V	V	5.15	-3.53	8.69
13	S	S	-0.4	-0.59	0.18
14	C	-	3.0	-	-
15	-	X	-	3.58	-
16	P	P	-0.88	1.2	-2.08
17	K	K	4.53	-1.42	5.95
18	L	L	3.47	2.79	0.67
19	E	E	0.6	2.1	-1.5
20	Q	Q	1.4	5.47	-4.07
21	E	E	-2.23	-1.64	-0.58
22	L	L	-4.61	0.2	-4.81
23	Y	Y	0.32	-0.48	0.81
24	L	L	-0.25	2.93	-3.18
25	D	D	-3.08	2.84	-5.92
26	P	P	-1.34	-2.12	0.78
27	D	D	-1.67	0.83	-2.5
28	Q	Q	-0.91	2.18	-3.09
29	V	V	-3.55	-2.69	-0.86
30	T	T	2.97	5.71	-2.74
31	D	D	3.44	1.81	1.63
32	Y	Y	-2.92	-3.22	0.3
33	L	L	-2.71	6.08	-8.79
34	P	P	-2.86	-2.73	-0.13
35	V	V	-2.42	2.44	-4.86
36	T	T	0.97	2.66	-1.69
37	E	E	2.13	6.86	-4.73
38	P	P	-1.47	-2.71	1.24
39	L	L	-3.64	-3.89	0.25
40	P	P	-5.42	-4.91	-0.51
41	I	I	-5.62	-5.62	-0.0
42	T	T	-2.88	-1.84	-1.04
43	I	I	-5.22	-1.85	-3.37
44	E	E	-2.62	-3.92	1.3
45	H	H	9.26	16.16	-6.89
46	L	L	-1.49	3.66	-5.15
47	P	P	-2.49	2.44	-4.93
48	E	E	-2.31	9.06	-11.36
49	T	T	-2.55	0.65	-3.2
50	E	E	-2.7	-3.93	1.23
51	V	V	-6.45	-4.93	-1.52
52	G	G	-2.36	-1.57	-0.79
53	W	W	-3.21	-3.42	0.21
54	T	T	-2.48	-3.33	0.85
55	L	L	-1.72	-0.76	-0.97
56	G	G	-0.01	-0.09	0.07
57	L	L	1.13	-0.86	1.99
58	F	F	-4.38	-1.68	-2.71
59	Q	Q	-1.73	0.64	-2.36
60	V	V	-2.12	4.44	-6.55
61	S	S	-0.05	1.24	-1.28
62	H	H	-1.31	1.72	-3.03
63	G	G	-0.3	-1.89	1.58
64	I	I	-5.44	-3.11	-2.34
65	F	F	-6.56	-4.84	-1.72
66	C	C	0.24	2.29	-2.05
67	T	T	-3.44	-1.65	-1.79
68	G	G	-1.58	-1.44	-0.14
69	A	A	-2.35	-1.29	-1.06
70	I	I	-2.99	-3.97	0.98
71	T	T	-2.21	-1.26	-0.94
72	S	S	-0.77	-0.61	-0.15
73	P	P	1.15	7.31	-6.17
74	A	A	0.19	-0.93	1.12
75	F	F	-6.39	-5.77	-0.62
76	L	L	-3.51	-1.65	-1.86
77	E	E	-0.86	-1.22	0.37
78	L	L	-3.94	-2.89	-1.05
79	A	A	-3.27	-4.02	0.75
80	S	S	-0.24	0.06	-0.3
81	R	R	-0.06	9.75	-9.82
82	L	L	2.66	2.04	0.62
83	A	A	-3.06	-3.65	0.59
84	D	D	-0.88	2.12	-3.01
85	T	T	0.81	0.58	0.24
86	S	S	-1.43	-0.25	-1.17
87	H	H	0.99	5.48	-4.49
88	V	V	-0.03	2.44	-2.47
89	A	A	-0.63	-4.34	3.7
90	R	R	13.75	1.36	12.39
91	A	A	4.54	1.66	2.88
92	P	P	6.07	-1.34	7.42
93	V	V	0.38	4.42	-4.05
94	K	K	2.69	5.4	-2.72
95	N	N	3.4	1.74	1.66
96	L	L	-1.65	10.46	-12.1
97	P	P	-3.98	3.8	-7.78
98	K	K	-1.13	9.32	-10.45
99	E	E	3.09	2.96	0.13
100	P	P	0.11	5.96	-5.85
101	L	L	13.23	-3.34	16.57
102	L	L	-3.18	-1.53	-1.65
103	E	E	-0.51	9.87	-10.38
104	I	I	-3.5	0.48	-3.98
105	L	L	-5.58	-4.35	-1.23
106	H	H	-0.07	13.61	-13.68
107	T	T	-1.23	11.53	-12.75
108	W	W	-3.68	-1.14	-2.53
109	L	L	-3.13	-2.32	-0.81
110	P	P	-5.22	-2.43	-2.78
111	G	G	-0.79	2.38	-3.17
112	L	L	-4.43	-2.61	-1.82
113	S	S	23.34	1.1	22.24
114	L	L	1.16	-5.76	6.92
115	S	S	-2.08	-1.65	-0.43
116	S	S	-2.73	0.77	-3.49
117	I	I	-2.39	1.16	-3.54
118	H	H	-2.05	0.04	-2.1
119	P	P	-0.23	-2.77	2.54
120	R	R	5.7	16.7	-11.0
121	E	E	3.15	8.45	-5.3
122	L	L	3.69	-1.49	5.17
123	S	S	1.34	2.76	-1.42
124	Q	Q	9.67	12.32	-2.65
125	T	T	10.95	9.45	1.5
126	P	P	-1.87	1.62	-3.49
127	S	S	0.83	0.74	0.1
128	G	G	0.28	-0.3	0.58
129	P	P	-0.91	3.42	-4.33
130	V	V	-3.79	-3.35	-0.44
131	F	F	-4.09	-3.75	-0.34
132	Q	Q	0.32	1.8	-1.48
133	H	H	11.07	17.75	-6.68
134	V	V	-3.8	-2.11	-1.68
135	S	S	0.44	2.92	-2.48
136	L	L	-4.48	-3.0	-1.47
137	C	C	-2.72	0.18	-2.9
138	A	A	-3.74	-1.0	-2.75
139	L	L	-2.25	7.14	-9.39
140	G	G	0.45	-0.27	0.72
141	R	R	-0.97	0.65	-1.61
142	R	R	1.65	0.44	1.21
143	R	R	-0.97	15.9	-16.87
144	G	G	-3.39	1.17	-4.56
145	T	T	-0.97	2.06	-3.03
146	V	V	0.36	-0.73	1.1
147	A	A	-0.57	7.72	-8.28
148	V	V	-4.15	-4.38	0.23
149	Y	Y	-6.08	-6.37	0.29
150	G	G	-2.22	-2.8	0.57
151	H	H	3.68	-0.67	4.36
152	D	D	-0.95	-0.72	-0.23
153	A	A	-2.22	-1.9	-0.32
154	E	E	-0.8	2.87	-3.67
155	W	W	-1.54	-1.18	-0.36
156	V	V	-3.88	-3.2	-0.69
157	V	V	-2.37	-2.9	0.53
158	S	S	-0.58	-0.43	-0.15
159	R	R	1.29	2.45	-1.17
160	F	F	-4.43	-0.21	-4.22
161	S	S	0.45	1.24	-0.79
162	S	S	3.94	0.91	3.03
163	V	V	-2.52	-1.88	-0.64
164	S	S	-2.18	-2.09	-0.1
165	K	K	14.85	7.16	7.68
166	S	S	0.85	17.86	-17.01
167	E	E	-5.03	-2.81	-2.23
168	R	R	-1.06	1.75	-2.8
169	A	A	-0.65	0.22	-0.87
170	H	H	0.81	1.14	-0.33
171	I	I	-5.47	-3.42	-2.05
172	L	L	-3.67	-2.55	-1.12
173	Q	Q	0.88	6.45	-5.57
174	H	H	3.91	3.36	0.55
175	V	V	-1.91	-1.29	-0.62
176	S	S	0.58	1.61	-1.03
177	S	S	-1.63	7.53	-9.17
178	C	C	2.77	3.83	-1.06
179	R	R	11.74	12.28	-0.54
180	L	L	3.9	1.39	2.52
181	E	E	2.2	6.89	-4.69
182	D	D	12.13	3.93	8.2
183	L	L	-1.52	-0.97	-0.56
184	S	S	3.2	4.54	-1.33
185	T	T	0.69	0.97	-0.28
186	P	P	-6.2	-3.71	-2.49
187	N	N	0.88	1.55	-0.67
188	F	-	-1.55	-	-
189	V	-	1.6	-	-
190	S	-	0.38	-	-
191	P	-	-2.97	-	-
192	L	-	20.6	-	-
193	E	-	-1.44	-	-
194	T	-	-0.08	-	-
195	L	-	-4.82	-	-
196	M	-	0.28	-	-
197	A	-	-2.31	-	-
198	K	-	0.27	-	-
199	A	-	-1.88	-	-
200	I	-	-4.2	-	-
201	D	-	-5.89	-	-
202	A	-	-2.5	-	-
203	G	-	-0.08	-	-
204	F	F	-3.3	-4.26	0.95
205	I	-	-1.81	-	-
206	R	-	4.65	-	-
207	D	-	-1.88	-	-
208	R	-	-2.58	-	-
209	L	-	-1.31	-	-
210	D	-	-1.33	-	-
211	L	-	-1.79	-	-
212	L	-	-4.95	-	-
213	K	-	1.01	-	-
214	T	-	0.8	-	-
215	D	-	-8.08	-	-
216	R	-	-2.23	-	-
217	G	-	0.61	-	-
218	V	V	-1.4	9.54	-10.94
219	A	-	-2.85	-	-
220	S	-	-0.77	-	-
221	I	-	-3.36	-	-
222	L	-	0.13	-	-
223	S	S	1.04	6.67	-5.63
224	P	P	-2.46	3.58	-6.04
225	V	-	1.43	-	-
226	Y	-	-4.5	-	-
227	L	L	-0.53	5.2	-5.73
228	K	-	-2.37	-	-
229	A	-	-1.82	-	-
230	X	X	3.13	-1.72	4.85
231	X	X	3.1	-7.45	10.56
232	Q	-	5.43	-	-
233	G	G	0.86	-1.13	1.98
234	L	L	-1.49	3.68	-5.17
235	Y	Y	-5.28	-5.87	0.59
236	V	V	-3.91	-3.79	-0.12
237	G	G	-1.42	-1.79	0.37
238	G	G	-3.04	-2.88	-0.15
239	F	F	-4.61	-1.48	-3.12
240	V	V	-2.45	-1.46	-0.99
241	D	D	-1.34	0.96	-2.29
242	V	V	-2.47	-4.41	1.94
243	V	V	4.04	0.42	3.63
244	S	S	1.33	0.3	1.03
245	C	-	5.18	-	-
246	-	X	-	3.95	-
247	P	P	-2.05	4.01	-6.07
248	K	K	0.06	5.4	-5.34
249	L	L	4.54	21.67	-17.13
250	E	E	0.91	8.71	-7.8
251	Q	Q	5.17	5.0	0.17
252	E	E	-2.11	1.75	-3.86
253	L	L	-4.38	10.29	-14.67
254	Y	Y	0.64	3.81	-3.17
255	L	L	0.05	2.19	-2.15
256	D	D	-1.7	1.67	-3.37
257	P	P	4.7	-1.93	6.63
258	D	D	-1.18	0.54	-1.72
259	Q	Q	0.85	4.45	-3.6
260	V	V	-1.88	-3.06	1.18
261	T	T	4.55	4.6	-0.05
262	D	D	0.33	1.18	-0.85
263	Y	Y	-2.45	-1.09	-1.36
264	L	L	-2.12	3.28	-5.4
265	P	P	-3.58	-0.46	-3.12
266	V	V	-2.28	-1.65	-0.63
267	T	T	1.07	3.27	-2.2
268	E	E	1.73	3.17	-1.44
269	P	P	-2.33	-3.14	0.81
270	L	L	-3.3	-0.44	-2.86
271	P	P	0.17	15.72	-15.56
272	I	I	-6.37	-6.27	-0.1
273	T	T	-2.76	-3.13	0.38
274	I	I	-2.83	-2.1	-0.73
275	E	E	-1.73	2.56	-4.29
276	H	H	10.72	48.99	-38.28
277	L	L	3.0	3.18	-0.19
278	P	P	1.86	20.84	-18.98
279	E	E	1.62	23.36	-21.75
280	T	T	-2.69	1.18	-3.87
281	E	E	-2.16	-0.82	-1.34
282	V	V	-6.43	-6.61	0.19
283	G	G	-2.43	-1.68	-0.74
284	W	W	-3.73	-2.63	-1.1
285	T	T	-1.96	-2.84	0.88
286	L	L	-3.11	5.26	-8.36
287	G	G	-1.22	0.73	-1.95
288	L	L	1.62	4.43	-2.81
289	F	F	-4.06	-3.38	-0.68
290	Q	Q	-0.85	-0.81	-0.04
291	V	V	-1.68	14.48	-16.16
292	S	S	0.16	1.65	-1.49
293	H	H	-1.56	7.96	-9.52
294	G	G	-0.63	-1.54	0.92
295	I	I	-5.72	-1.59	-4.13
296	F	F	-6.8	-4.27	-2.53
297	C	C	0.07	3.39	-3.32
298	T	T	-3.1	-2.24	-0.86
299	G	G	-1.85	-0.98	-0.87
300	A	A	-2.51	-2.15	-0.36
301	I	I	-2.81	-4.41	1.6
302	T	T	-2.23	-2.32	0.09
303	S	S	-1.24	-0.46	-0.78
304	P	P	0.39	4.53	-4.14
305	A	A	-0.04	0.49	-0.53
306	F	F	-6.18	-6.79	0.61
307	L	L	-4.01	-3.12	-0.89
308	E	E	0.82	2.2	-1.38
309	L	L	-3.94	13.33	-17.27
310	A	A	-4.29	-3.96	-0.33
311	S	S	0.19	-0.4	0.59
312	R	R	0.6	2.32	-1.72
313	L	L	-5.94	-3.85	-2.09
314	A	A	-2.51	-4.18	1.68
315	D	D	-1.1	0.01	-1.11
316	T	T	0.89	-0.38	1.27
317	S	S	-2.76	0.28	-3.04
318	H	H	1.41	5.64	-4.23
319	V	V	-2.33	30.78	-33.12
320	A	A	-1.83	-6.15	4.31
321	R	R	-0.79	-3.82	3.03
322	A	A	2.66	2.27	0.39
323	P	P	1.99	-1.24	3.23
324	V	V	1.19	6.84	-5.65
325	K	K	0.42	21.05	-20.63
326	N	N	-0.66	16.36	-17.02
327	L	L	-1.53	4.56	-6.08
328	P	P	-4.07	0.44	-4.51
329	K	K	-0.21	28.91	-29.12
330	E	E	0.18	20.49	-20.31
331	P	P	-1.3	7.0	-8.3
332	L	L	-0.9	-3.09	2.18
333	L	L	-3.67	-1.11	-2.57
334	E	E	-1.34	0.42	-1.76
335	I	I	-2.36	-3.49	1.13
336	L	L	-4.92	-5.64	0.72
337	H	H	-0.39	2.15	-2.54
338	T	T	-0.54	0.37	-0.91
339	W	W	-3.06	-1.98	-1.08
340	L	L	-5.3	-0.89	-4.42
341	P	P	-4.78	-0.72	-4.06
342	G	G	-1.01	-0.1	-0.9
343	L	L	-4.22	-4.28	0.07
344	S	S	20.66	-0.45	21.12
345	L	L	0.89	-6.42	7.3
346	S	S	-2.16	-2.35	0.19
347	S	S	-2.72	-0.5	-2.22
348	I	I	-3.12	2.76	-5.88
349	H	H	-2.07	4.32	-6.4
350	P	P	-2.79	3.87	-6.66
351	R	R	2.41	6.3	-3.89
352	E	E	-1.74	89.1	-90.84
353	L	-	0.64	-	-
354	S	-	1.13	-	-
355	Q	-	99.03	-	-
356	P	P	113.97	100.74	13.23
357	S	S	3.38	8.65	-5.27
358	G	G	1.49	8.5	-7.01
359	P	P	-0.08	5.82	-5.9
360	V	V	-3.5	-3.42	-0.08
361	F	F	-2.85	-4.24	1.39
362	Q	Q	1.42	2.25	-0.83
363	H	H	12.36	48.7	-36.33
364	V	V	-3.76	-2.12	-1.64
365	S	S	-0.41	0.45	-0.86
366	L	L	-4.86	-2.86	-2.0
367	C	C	-2.07	2.98	-5.05
368	A	A	-2.2	1.16	-3.37
369	L	L	-1.72	-2.77	1.06
370	G	G	1.35	1.16	0.19
371	R	R	-1.46	4.03	-5.5
372	R	R	-0.39	2.81	-3.21
373	R	R	8.6	5.7	2.89
374	G	G	-3.66	-0.62	-3.05
375	T	T	-1.0	0.31	-1.31
376	V	V	1.37	3.99	-2.62
377	A	A	-1.63	-2.22	0.59
378	V	V	-4.72	-0.91	-3.81
379	Y	Y	-8.09	-5.35	-2.73
380	G	G	-1.46	-2.35	0.89
381	H	H	0.36	1.7	-1.35
382	D	D	-1.5	2.32	-3.82
383	A	A	-2.23	-1.83	-0.39
384	E	E	-1.52	0.34	-1.86
385	W	W	-2.51	-1.87	-0.64
386	V	V	-3.68	-4.07	0.39
387	V	V	-2.88	-0.84	-2.04
388	S	S	-0.88	3.99	-4.87
389	R	R	-1.77	1.96	-3.73
390	F	F	-4.64	-0.55	-4.08
391	S	S	0.98	3.74	-2.76
392	S	S	3.59	2.37	1.22
393	V	V	-3.31	-2.59	-0.72
394	S	S	-2.83	-2.67	-0.16
395	K	K	-0.39	8.09	-8.49
396	S	S	2.32	0.64	1.68
397	E	E	-5.53	-4.15	-1.38
398	R	R	-1.0	2.19	-3.19
399	A	A	-1.1	0.0	-1.1
400	H	H	-0.3	-0.08	-0.22
401	I	I	-4.75	-1.38	-3.36
402	L	L	-3.63	-3.17	-0.46
403	Q	Q	3.06	2.5	0.55
404	H	H	2.26	10.39	-8.13
405	V	V	-1.85	-1.32	-0.53
406	S	S	0.15	0.5	-0.35
407	S	S	-0.32	-1.96	1.64
408	C	-	3.59	-	-
409	-	X	-	-2.02	-
410	R	R	1.69	2.72	-1.03
411	L	L	-0.54	1.33	-1.87
412	E	E	5.25	6.06	-0.81
413	D	D	0.26	-0.86	1.12
414	L	L	-2.64	-1.75	-0.89
415	S	S	-0.66	-0.46	-0.2
416	T	T	1.16	-0.34	1.5
417	P	P	-4.58	-0.59	-3.99
418	N	N	3.4	3.24	0.16
419	F	F	-2.57	-1.43	-1.14
420	V	V	1.6	-0.91	2.51
421	S	S	2.07	6.69	-4.62
422	P	P	3.55	-2.32	5.87
423	L	L	-0.37	3.28	-3.65
424	E	E	-3.39	9.83	-13.23
425	T	-	-0.85	-	-
426	L	-	-5.79	-	-
427	M	-	32.56	-	-
428	A	-	-3.12	-	-
429	K	-	-0.75	-	-
430	A	-	-2.02	-	-
431	I	-	-4.63	-	-
432	D	-	-5.6	-	-
433	A	-	-2.53	-	-
434	G	-	-0.2	-	-
435	F	-	2.91	-	-
436	I	-	-1.48	-	-
437	R	-	1.68	-	-
438	D	-	-1.3	-	-
439	R	-	-1.83	-	-
440	L	-	-0.36	-	-
441	D	-	-0.59	-	-
442	L	-	-1.56	-	-
443	L	-	-4.72	-	-
444	K	-	-1.05	-	-
445	T	T	-0.89	-0.03	-0.86
446	D	-	-4.63	-	-
447	R	-	-2.63	-	-
448	G	-	0.69	-	-
449	V	-	-1.9	-	-
450	A	-	-2.88	-	-
451	S	-	-1.16	-	-
452	I	-	-4.51	-	-
453	L	-	0.52	-	-
454	S	-	1.63	-	-
455	P	-	-2.77	-	-
456	V	-	2.39	-	-
457	Y	-	-3.52	-	-
458	L	L	-0.67	1.94	-2.61
459	K	-	-2.31	-	-
460	A	-	-1.31	-	-
461	X	X	-0.12	0.65	-0.76
462	P	-	-0.58	-	-
463	V	-	3.25	-	-
464	Y	-	-5.12	-	-
465	X	X	-6.69	1.01	-7.7
466	Q	-	342.55	-	-
467	X	X	360.49	-2.2	362.69
468	P	-	32.75	-	-
469	V	-	0.55	-	-
470	Y	-	-5.31	-	-
471	X	X	-6.68	1.22	-7.9
472	Q	-	294.98	-	-
473	X	X	316.53	-10.35	326.89
474	-	X	-	-4.61	-

Analysis of pair 2pbkB_3njqA

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