Analysis of 1qb3A

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	-	-	0.73	0.92	0.74	0.92	0.0	0.0	0.01	-	-	-
000	-	-	0.45	0.6	0.45	0.6	0.02	0.02	0.02	005; 001; 002; 001; 005; 002; 009; 009; 003; 003	0.46; 0.43; 0.43; 0.43; 0.43; 0.42; 0.37; 0.37; 0.33; 0.33	0.59; 0.57; 0.53; 0.57; 0.57; 0.52; 0.48; 0.48; 0.35; 0.34
001	-	-	0.43	0.58	0.43	0.58	0.0	0.0	0.0	001; 001; 008; 008; 004; 004; 005; 005; 002; 002	0.44; 0.44; 0.42; 0.42; 0.36; 0.36; 0.33; 0.33; 0.31; 0.28	0.58; 0.57; 0.53; 0.52; 0.45; 0.44; 0.34; 0.35; 0.41; 0.39
002	-	-	0.42	0.58	0.42	0.57	0.0	0.0	0.0	004; 004; 005; 005; 001; 001; 006; 006; 009; 009	0.56; 0.56; 0.51; 0.51; 0.45; 0.45; 0.44; 0.43; 0.37; 0.37	0.70; 0.70; 0.65; 0.65; 0.59; 0.59; 0.58; 0.57; 0.41; 0.41
003	-	-	0.73	0.92	0.74	0.92	0.0	0.0	0.0	001; 001; 006; 006; 010; 010; 002; 007; 002; 007	0.70; 0.70; 0.65; 0.65; 0.57; 0.57; 0.52; 0.51; 0.51; 0.50	0.87; 0.87; 0.80; 0.80; 0.71; 0.72; 0.65; 0.65; 0.64; 0.64
004	-	-	0.52	0.67	0.51	0.66	0.02	0.02	0.01	010; 010; 005; 005; 009; 009; 001; 001; 003; 003	0.51; 0.50; 0.46; 0.46; 0.42; 0.42; 0.42; 0.42; 0.36; 0.36	0.66; 0.65; 0.60; 0.60; 0.52; 0.51; 0.56; 0.56; 0.49; 0.49
005	-	-	0.69	0.86	0.69	0.86	0.0	0.0	0.0	002; 002; 009; 001; 001; 009; 003; 003; 004; 006	0.52; 0.51; 0.42; 0.41; 0.40; 0.40; 0.34; 0.34; 0.28; 0.28	0.67; 0.65; 0.58; 0.55; 0.55; 0.55; 0.35; 0.35; 0.29; 0.29
006	-	-	0.46	0.61	0.46	0.6	0.02	0.02	0.02	006; 006; 005; 005; 007; 007; 004; 004; 001; 002	0.49; 0.49; 0.47; 0.47; 0.42; 0.41; 0.37; 0.37; 0.35; 0.35	0.65; 0.65; 0.58; 0.57; 0.56; 0.55; 0.50; 0.50; 0.48; 0.47
007	-	-	0.51	0.66	0.5	0.65	0.0	0.0	0.0	006; 006; 002; 002; 007; 009; 009; 001; 001; 007	0.45; 0.45; 0.41; 0.41; 0.37; 0.37; 0.37; 0.36; 0.36; 0.35	0.60; 0.59; 0.53; 0.53; 0.39; 0.48; 0.48; 0.49; 0.48; 0.38
008	-	-	0.45	0.59	0.44	0.59	0.0	0.0	0.0	002; 003; 010; 002; 003; 001; 007; 007; 001; 010	0.43; 0.43; 0.43; 0.43; 0.43; 0.42; 0.42; 0.42; 0.42; 0.42	0.57; 0.58; 0.54; 0.57; 0.58; 0.57; 0.55; 0.55; 0.57; 0.53
009	-	-	0.45	0.6	0.45	0.6	0.0	0.0	0.0	001; 008; 001; 008; 003; 003; 002; 002; 009; 009	0.43; 0.43; 0.43; 0.43; 0.33; 0.33; 0.33; 0.33; 0.31; 0.31	0.57; 0.57; 0.57; 0.57; 0.45; 0.45; 0.43; 0.43; 0.42; 0.42
010	-	-	0.61	0.77	0.61	0.77	0.0	0.0	0.0	001; 001; 008; 008; 010; 010; 009; 009; 003; 003	0.56; 0.56; 0.55; 0.55; 0.49; 0.49; 0.48; 0.48; 0.45; 0.45	0.71; 0.71; 0.70; 0.70; 0.63; 0.62; 0.63; 0.63; 0.57; 0.58
011	-	-	0.5	0.64	0.49	0.65	0.0	0.0	0.0	002; 002; 005; 005; 001; 001; 003; 003; 004; 004	0.45; 0.45; 0.42; 0.42; 0.41; 0.41; 0.38; 0.38; 0.37; 0.36	0.59; 0.59; 0.54; 0.54; 0.53; 0.53; 0.49; 0.49; 0.47; 0.46
012	-	-	0.46	0.61	0.47	0.63	0.03	0.03	0.03	009; 001; 010; 009; 001; 010; 002; 002; 004; 005	0.39; 0.36; 0.36; 0.36; 0.36; 0.34; 0.34; 0.34; 0.33; 0.31	0.49; 0.49; 0.46; 0.46; 0.51; 0.44; 0.34; 0.34; 0.34; 0.43
013	-	-	0.45	0.6	0.45	0.6	0.0	0.0	0.0	002; 002; 001; 001; 005; 005; 006; 006; 004; 003	0.48; 0.48; 0.43; 0.43; 0.42; 0.42; 0.39; 0.39; 0.36; 0.36	0.61; 0.60; 0.56; 0.56; 0.57; 0.57; 0.52; 0.52; 0.49; 0.49
014	-	-	0.55	0.71	0.5	0.64	0.0	0.0	0.0	008; 008; 004; 004; 003; 003; 002; 002; 001; 001	0.43; 0.42; 0.41; 0.41; 0.38; 0.38; 0.38; 0.38; 0.32; 0.32	0.54; 0.53; 0.54; 0.54; 0.51; 0.51; 0.53; 0.53; 0.43; 0.43
015	-	-	0.46	0.61	0.46	0.61	0.02	0.02	0.02	006; 006; 007; 007; 001; 001; 003; 004; 003; 004	0.51; 0.51; 0.46; 0.46; 0.44; 0.43; 0.42; 0.42; 0.42; 0.42	0.67; 0.67; 0.60; 0.60; 0.57; 0.57; 0.54; 0.52; 0.54; 0.52
016	-	-	0.46	0.6	0.45	0.6	0.0	0.0	0.0	001; 001; 005; 005; 009; 009; 004; 004; 003; 008	0.47; 0.47; 0.42; 0.42; 0.41; 0.41; 0.39; 0.38; 0.38; 0.36	0.60; 0.60; 0.54; 0.54; 0.55; 0.55; 0.53; 0.52; 0.49; 0.50
017	-	-	0.51	0.66	0.5	0.66	0.0	0.0	0.0	008; 008; 005; 005; 001; 001; 007; 007; 006; 004	0.53; 0.53; 0.51; 0.51; 0.50; 0.49; 0.39; 0.39; 0.38; 0.34	0.68; 0.69; 0.65; 0.65; 0.65; 0.65; 0.51; 0.51; 0.39; 0.47
018	-	-	0.51	0.67	0.5	0.65	0.02	0.02	0.02	005; 005; 007; 007; 001; 001; 006; 004; 010; 008	0.47; 0.47; 0.39; 0.38; 0.35; 0.35; 0.31; 0.31; 0.30; 0.29	0.61; 0.61; 0.51; 0.52; 0.47; 0.47; 0.30; 0.33; 0.27; 0.40
019	-	-	0.45	0.6	0.45	0.6	0.03	0.02	0.02	004; 004; 002; 002; 009; 001; 001; 005; 009; 005	0.45; 0.45; 0.44; 0.44; 0.43; 0.43; 0.43; 0.43; 0.42; 0.42	0.58; 0.58; 0.57; 0.57; 0.54; 0.57; 0.57; 0.55; 0.54; 0.55

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	H	-	6.46	-	-
2	A	-	9.95	-	-
3	F	-	10.55	-	-
4	Q	-	15.03	-	-
5	G	-	-0.95	-	-
6	R	-	7.58	-	-
7	K	-	0.09	-	-
8	L	-	-0.85	-	-
9	T	-	3.41	-	-
10	D	-	1.11	-	-
11	Q	-	15.53	-	-
12	E	-	2.23	-	-
13	R	-	4.76	-	-
14	A	-	-0.24	-	-
15	R	-	5.0	-	-
16	V	-	5.27	-	-
17	L	-	5.44	-	-
18	E	-	2.24	-	-
19	F	-	-0.31	-	-
20	Q	-	2.26	-	-
21	D	-	2.24	-	-
22	S	-	2.59	-	-
23	I	-	2.16	-	-
24	H	-	0.79	-	-
25	Y	-	-2.33	-	-
26	S	-	-1.5	-	-
27	P	-	-0.37	-	-
28	R	-	1.87	-	-
29	Y	-	1.11	-	-
30	S	-	-2.32	-	-
31	D	-	0.53	-	-
32	D	-	1.55	-	-
33	N	-	-0.3	-	-
34	Y	-	-1.88	-	-
35	E	-	11.8	-	-
36	Y	-	-4.13	-	-
37	R	-	6.66	-	-
38	H	-	0.42	-	-
39	V	-	-4.74	-	-
40	M	-	18.2	-	-
41	L	-	-3.18	-	-
42	P	-	-1.6	-	-
43	K	-	4.93	-	-
44	A	-	2.29	-	-
45	M	M	9.18	3.78	5.39
46	L	-	9.36	-	-
47	K	-	2.27	-	-
48	V	-	0.99	-	-
49	I	-	-2.2	-	-
50	P	-	-1.08	-	-
51	S	-	1.52	-	-
52	D	-	-2.4	-	-
53	Y	-	0.89	-	-
54	F	-	-1.84	-	-
55	N	-	3.58	-	-
56	S	-	1.27	-	-
57	E	-	4.95	-	-
58	V	-	12.47	-	-
59	G	-	-1.62	-	-
60	T	-	3.02	-	-
61	L	-	-1.55	-	-
62	R	-	8.29	-	-
63	I	-	11.93	-	-
64	L	-	10.02	-	-
65	T	-	-0.18	-	-
66	E	-	-0.1	-	-
67	D	-	-2.78	-	-
68	E	-	-3.38	-	-
69	W	-	-0.11	-	-
70	R	-	1.96	-	-
71	G	-	1.08	-	-
72	L	-	-3.67	-	-
73	G	-	-3.36	-	-
74	I	-	-4.06	-	-
75	T	-	2.07	-	-
76	Q	-	3.35	-	-
77	S	-	2.92	-	-
78	L	-	0.79	-	-
79	G	-	-0.94	-	-
80	W	-	-4.23	-	-
81	E	-	0.05	-	-
82	H	-	15.03	-	-
83	Y	Y	1.31	1.23	0.08
84	E	-	10.73	-	-
85	C	-	19.15	-	-
86	H	H	2.07	3.24	-1.18
87	A	-	4.09	-	-
88	P	-	0.75	-	-
89	E	-	5.33	-	-
90	P	-	-0.55	-	-
91	H	H	11.27	4.16	7.11
92	I	-	-1.82	-	-
93	L	-	-1.18	-	-
94	L	-	-2.79	-	-
95	F	-	6.59	-	-
96	K	-	4.72	-	-
97	R	-	15.33	-	-
98	P	-	-1.65	-	-
99	L	-	3.35	-	-
100	N	-	6.86	-	-
101	Y	Y	1.9	1.59	0.31
102	E	-	1.85	-	-
103	A	-	0.36	-	-
104	E	-	0.44	-	-
105	L	-	2.18	-	-
106	R	-	6.52	-	-
107	A	-	0.53	-	-
108	A	-	1.06	-	-
109	T	-	5.24	-	-
110	A	-	1.64	-	-
111	A	-	5.4	-	-
112	A	-	3.86	-	-
113	Q	-	6.13	-	-
114	H	H	2.44	1.31	1.13
115	A	A	6.31	1.45	4.86
116	F	F	5.22	-0.0	5.23
117	Q	Q	5.16	0.59	4.58
118	G	G	-1.42	-1.42	-0.0
119	R	R	7.48	2.61	4.87
120	K	K	1.15	0.3	0.85
121	L	L	-1.95	-2.42	0.48
122	T	T	0.22	-1.73	1.96
123	D	D	1.56	-1.14	2.7
124	Q	Q	11.39	16.33	-4.94
125	E	E	-0.09	-5.49	5.4
126	R	R	7.41	4.82	2.6
127	A	A	-0.22	-0.4	0.17
128	R	R	7.16	2.43	4.73
129	V	V	1.46	4.54	-3.08
130	L	L	7.32	-1.17	8.49
131	E	E	1.76	2.91	-1.16
132	F	F	-2.5	-2.45	-0.06
133	Q	Q	-0.05	2.07	-2.12
134	D	D	0.74	0.13	0.6
135	S	S	-0.02	-0.33	0.31
136	I	I	-0.58	-4.48	3.9
137	H	H	0.63	0.95	-0.32
138	Y	Y	-2.87	-2.46	-0.41
139	S	S	4.59	-0.77	5.37
140	P	P	6.59	-0.67	7.26
141	R	R	5.1	5.36	-0.26
142	Y	Y	1.97	2.13	-0.16
143	S	S	-1.97	-1.51	-0.47
144	D	D	-0.36	-2.58	2.21
145	D	D	4.16	2.01	2.15
146	N	N	6.81	2.52	4.29
147	Y	Y	-0.01	-1.17	1.16
148	E	E	-1.38	3.24	-4.62
149	Y	Y	-2.94	-6.23	3.3
150	R	R	13.61	3.15	10.46
151	H	H	1.01	0.12	0.89
152	V	V	-3.55	-4.35	0.8
153	M	M	3.81	-1.2	5.01
154	L	L	-1.19	-3.71	2.52
155	P	P	-0.17	-2.94	2.77
156	K	K	1.63	7.98	-6.34
157	A	A	0.54	-0.19	0.73
158	M	M	5.07	1.11	3.96
159	L	L	9.38	-2.3	11.68
160	K	K	1.67	9.54	-7.87
161	V	V	-0.9	-0.3	-0.6
162	I	I	-2.17	-1.45	-0.72
163	P	P	-2.62	-4.74	2.11
164	S	S	1.49	0.28	1.21
165	D	D	-2.75	-2.48	-0.27
166	Y	Y	0.05	-0.16	0.21
167	F	F	-1.09	-2.22	1.14
168	N	N	5.27	-2.3	7.57
169	S	S	0.24	3.85	-3.61
170	E	E	1.61	3.99	-2.38
171	V	V	11.03	-0.15	11.18
172	G	G	-1.71	-1.15	-0.56
173	T	T	2.72	-0.52	3.24
174	L	L	-1.91	-2.9	0.99
175	R	R	5.42	-1.9	7.33
176	I	I	12.36	1.82	10.54
177	L	L	11.05	9.83	1.22
178	T	T	-0.18	-0.65	0.47
179	E	E	0.98	0.86	0.11
180	D	D	-0.66	-4.81	4.15
181	E	E	-3.59	-5.94	2.34
182	W	W	-0.21	-0.99	0.78
183	R	R	2.95	-0.67	3.61
184	G	G	1.51	0.96	0.55
185	L	L	-3.82	-4.34	0.52
186	G	G	-3.62	-3.02	-0.6
187	I	I	-3.36	-3.69	0.33
188	T	T	1.93	2.58	-0.65
189	Q	Q	3.44	3.21	0.23
190	S	S	3.95	1.64	2.31
191	L	L	2.87	11.57	-8.7
192	G	G	-1.07	-1.25	0.18
193	W	W	-1.37	-3.47	2.1
194	E	E	1.24	3.23	-1.99
195	H	H	14.81	15.03	-0.22
196	Y	Y	2.98	-0.18	3.16
197	E	E	8.98	8.12	0.87
198	C	C	4.41	2.92	1.49
199	H	H	5.01	1.77	3.24
200	A	A	9.08	0.03	9.05
201	P	-	5.97	-	-
202	-	A	-	-1.55	-
203	E	E	3.7	4.47	-0.77
204	P	P	1.12	3.33	-2.21
205	H	H	1.65	1.27	0.37
206	I	I	0.39	-2.43	2.82
207	L	L	2.35	-3.27	5.62
208	L	L	0.4	-1.28	1.68
209	F	F	2.33	-4.02	6.36
210	K	K	1.02	4.29	-3.28
211	R	R	9.9	-2.23	12.13
212	P	P	0.44	5.84	-5.41
213	L	L	2.9	0.57	2.33
214	N	N	4.7	2.74	1.96
215	Y	-	0.98	-	-
216	E	-	2.2	-	-
217	A	-	0.26	-	-
218	E	-	-0.16	-	-
219	L	-	4.92	-	-
220	R	-	7.69	-	-
221	A	-	0.9	-	-
222	A	-	0.92	-	-
223	T	-	0.22	-	-
224	A	-	1.75	-	-
225	A	-	14.55	-	-
226	A	-	3.12	-	-
227	Q	-	5.81	-	-
228	Q	-	21.66	-	-
229	Q	-	2.86	-	-
230	Q	-	9.09	-	-
231	Q	-	7.89	-	-
232	Q	-	3.43	-	-
233	Q	-	6.0	-	-
234	H	-	3.36	-	-
235	A	A	4.98	2.51	2.47
236	F	F	5.73	0.67	5.06
237	Q	Q	5.05	9.74	-4.69
238	G	G	-1.06	-1.22	0.16
239	R	R	25.16	11.25	13.91
240	K	K	0.47	0.98	-0.51
241	L	L	1.88	3.05	-1.17
242	T	T	0.02	-1.12	1.14
243	D	D	0.73	0.88	-0.15
244	Q	Q	13.09	7.73	5.36
245	E	E	-1.13	-0.42	-0.71
246	R	R	4.96	7.0	-2.04
247	A	A	-0.02	-1.01	0.99
248	R	R	13.26	4.56	8.7
249	V	V	2.75	-1.36	4.11
250	L	L	5.48	12.01	-6.53
251	E	E	2.97	1.85	1.11
252	F	F	0.2	-2.9	3.1
253	Q	Q	2.31	0.49	1.82
254	D	D	2.89	0.49	2.4
255	S	S	4.73	2.99	1.74
256	I	I	4.67	-4.97	9.64
257	H	H	0.64	0.8	-0.16
258	Y	Y	1.17	-2.68	3.85
259	S	S	-1.27	5.69	-6.96
260	P	P	3.64	4.34	-0.7
261	R	R	1.42	12.48	-11.05
262	Y	Y	0.87	0.28	0.59
263	S	S	0.42	2.71	-2.29
264	D	D	-0.95	-0.28	-0.68
265	D	D	6.73	3.15	3.58
266	N	N	7.76	2.6	5.17
267	Y	Y	7.11	-2.64	9.75
268	E	E	6.24	3.57	2.67
269	Y	Y	-1.5	-5.8	4.3
270	R	R	7.29	3.32	3.97
271	H	H	-0.9	0.71	-1.61
272	V	V	-1.95	-4.82	2.87
273	M	M	7.93	0.87	7.06
274	L	L	-3.08	-3.37	0.3
275	P	P	-1.36	-2.69	1.33
276	K	K	6.64	13.28	-6.63
277	A	A	2.94	-0.57	3.51
278	M	M	2.94	-1.66	4.61
279	L	L	7.9	-2.79	10.69
280	K	K	2.35	6.26	-3.91
281	V	V	5.65	0.09	5.57
282	I	I	-2.42	1.41	-3.83
283	P	P	-1.69	-1.01	-0.68
284	S	S	0.67	0.93	-0.26
285	D	D	9.44	-1.88	11.32
286	Y	Y	0.05	-1.0	1.06
287	F	F	-0.8	-2.53	1.73
288	N	N	0.81	-1.51	2.33
289	S	S	0.34	4.22	-3.88
290	E	E	18.55	5.39	13.16
291	V	V	7.87	4.6	3.27
292	G	G	-1.86	-1.02	-0.85
293	T	T	2.68	-1.93	4.6
294	L	L	-2.96	-0.08	-2.88
295	R	R	0.77	3.62	-2.86
296	I	I	12.54	19.78	-7.24
297	L	L	17.55	14.61	2.94
298	T	T	2.26	-1.85	4.11
299	E	E	0.33	1.24	-0.91
300	D	D	-0.74	-3.5	2.76
301	E	E	-2.73	-6.04	3.3
302	W	W	0.09	0.18	-0.08
303	R	R	-0.73	2.97	-3.7
304	G	G	0.64	1.56	-0.92
305	L	L	-4.57	-4.53	-0.05
306	G	G	-3.32	-2.48	-0.84
307	I	I	-4.07	-2.54	-1.52
308	T	T	3.79	2.92	0.87
309	Q	Q	6.28	-1.54	7.82
310	S	S	2.57	3.71	-1.14
311	L	L	2.87	7.25	-4.38
312	G	G	0.24	-1.63	1.87
313	W	W	-0.83	0.51	-1.34
314	E	E	1.27	1.48	-0.22
315	H	H	27.71	20.27	7.44
316	Y	Y	15.29	-0.1	15.39
317	E	E	12.64	18.1	-5.47
318	C	C	16.84	2.61	14.24
319	H	H	14.88	2.03	12.85
320	A	A	4.48	-0.82	5.3
321	P	-	-0.68	-	-
322	-	A	-	-1.43	-
323	E	E	11.95	7.9	4.05
324	P	P	4.39	-1.84	6.23
325	H	H	17.99	4.48	13.5
326	I	I	-2.04	3.16	-5.19
327	L	L	-2.54	0.63	-3.17
328	L	L	-1.87	-2.83	0.96
329	F	F	-4.51	-5.42	0.91
330	K	K	-2.4	-2.21	-0.18
331	R	R	21.97	-0.86	22.83
332	P	P	-1.53	-3.73	2.2
333	L	L	0.76	-0.63	1.39
334	N	N	4.22	1.91	2.31
335	Y	Y	1.54	1.25	0.29
336	E	E	9.23	2.64	6.6
337	A	A	3.47	2.18	1.29
338	E	E	2.45	12.46	-10.01
339	L	L	9.76	7.91	1.84
340	R	R	13.69	13.24	0.44
341	A	-	0.22	-	-
342	A	-	1.44	-	-
343	T	-	3.98	-	-
344	-	X	-	0.66	-

Analysis of pair 1qb3A_3qy2A

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