Analysis of 3v0tA

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	-	-	0.94	0.88	0.94	0.88	-	0.45	0.3	-	-	-
000	-	-	0.92	0.83	0.91	0.83	0.11	0.11	0.11	001; 001; 006; 004; 006; 004; 005; 005; 010; 007	0.92; 0.92; 0.88; 0.88; 0.88; 0.88; 0.86; 0.86; 0.83; 0.83	0.84; 0.84; 0.82; 0.80; 0.82; 0.80; 0.80; 0.80; 0.78; 0.78
001	-	-	0.87	0.79	0.87	0.79	0.11	0.12	0.12	001; 007; 001; 007; 003; 003; 004; 004; 002; 002	0.90; 0.90; 0.90; 0.90; 0.89; 0.89; 0.88; 0.88; 0.83; 0.83	0.82; 0.85; 0.82; 0.85; 0.83; 0.83; 0.81; 0.81; 0.76; 0.76
002	-	-	0.91	0.84	0.91	0.84	0.09	0.09	0.1	001; 001; 003; 003; 010; 010; 002; 002; 007; 007	0.91; 0.91; 0.89; 0.89; 0.88; 0.88; 0.87; 0.87; 0.85; 0.85	0.83; 0.83; 0.83; 0.83; 0.82; 0.82; 0.80; 0.80; 0.78; 0.78
003	-	-	0.92	0.83	0.91	0.83	0.13	0.13	0.13	001; 001; 003; 003; 007; 007; 004; 004; 002; 005	0.91; 0.91; 0.90; 0.90; 0.87; 0.87; 0.85; 0.85; 0.82; 0.82	0.84; 0.84; 0.85; 0.85; 0.82; 0.82; 0.78; 0.78; 0.75; 0.77
004	-	-	0.89	0.8	0.89	0.81	0.08	0.07	0.09	004; 004; 001; 001; 005; 005; 002; 002; 008; 006	0.91; 0.91; 0.90; 0.90; 0.88; 0.88; 0.85; 0.85; 0.84; 0.84	0.84; 0.84; 0.81; 0.81; 0.81; 0.81; 0.77; 0.77; 0.76; 0.77
005	-	-	0.94	0.88	0.94	0.88	-	0.44	0.32	001; 001; 004; 004; 003; 003; 005; 005; 006; 006	0.95; 0.95; 0.86; 0.86; 0.85; 0.84; 0.83; 0.83; 0.80; 0.80	0.87; 0.87; 0.80; 0.80; 0.78; 0.77; 0.77; 0.77; 0.72; 0.72
006	-	-	0.82	0.74	0.82	0.74	0.1	0.09	0.1	007; 007; 004; 004; 001; 001; 005; 005; 002; 002	0.89; 0.89; 0.88; 0.88; 0.87; 0.87; 0.86; 0.86; 0.85; 0.85	0.81; 0.81; 0.81; 0.81; 0.79; 0.79; 0.80; 0.80; 0.79; 0.79
007	-	-	0.82	0.75	0.85	0.77	0.1	0.1	0.11	003; 007; 003; 007; 001; 008; 001; 008; 004; 004	0.90; 0.90; 0.90; 0.90; 0.89; 0.89; 0.89; 0.89; 0.86; 0.86	0.84; 0.84; 0.84; 0.84; 0.81; 0.84; 0.81; 0.84; 0.81; 0.81
008	-	-	0.88	0.8	0.88	0.8	0.09	0.08	0.1	001; 001; 009; 008; 008; 009; 003; 003; 005; 005	0.89; 0.89; 0.89; 0.89; 0.89; 0.89; 0.88; 0.88; 0.82; 0.82	0.80; 0.80; 0.83; 0.84; 0.84; 0.83; 0.82; 0.82; 0.76; 0.76
009	-	-	0.91	0.82	0.91	0.82	0.07	0.05	0.07	001; 001; 002; 002; 004; 004; 003; 003; 005; 005	0.90; 0.90; 0.89; 0.89; 0.86; 0.86; 0.83; 0.83; 0.81; 0.81	0.82; 0.82; 0.81; 0.81; 0.80; 0.80; 0.75; 0.75; 0.75; 0.75
010	-	-	0.86	0.77	0.87	0.78	0.11	0.12	0.11	001; 001; 006; 004; 006; 007; 007; 004; 002; 002	0.89; 0.89; 0.88; 0.88; 0.88; 0.88; 0.88; 0.88; 0.87; 0.87	0.81; 0.81; 0.82; 0.80; 0.82; 0.82; 0.82; 0.80; 0.80; 0.80
011	-	-	0.81	0.74	0.5	0.48	0.14	0.13	0.12	001; 001; 003; 003; 002; 002; 004; 004; 007; 007	0.90; 0.90; 0.89; 0.89; 0.88; 0.88; 0.86; 0.86; 0.84; 0.84	0.82; 0.82; 0.82; 0.82; 0.80; 0.80; 0.80; 0.80; 0.78; 0.78
012	-	-	0.91	0.82	0.91	0.83	0.07	0.07	0.08	001; 001; 009; 009; 002; 002; 007; 007; 005; 005	0.91; 0.91; 0.89; 0.89; 0.88; 0.88; 0.87; 0.87; 0.87; 0.87	0.82; 0.82; 0.84; 0.84; 0.80; 0.80; 0.81; 0.81; 0.81; 0.81
013	-	-	0.9	0.81	0.9	0.81	0.11	0.1	0.11	001; 001; 005; 005; 003; 003; 004; 002; 007; 004	0.91; 0.91; 0.90; 0.90; 0.88; 0.88; 0.87; 0.87; 0.87; 0.87	0.82; 0.82; 0.83; 0.83; 0.82; 0.82; 0.79; 0.81; 0.83; 0.79
014	-	-	0.88	0.8	0.87	0.8	0.09	0.09	0.1	008; 008; 001; 001; 005; 005; 009; 007; 009; 007	0.93; 0.93; 0.91; 0.91; 0.88; 0.88; 0.86; 0.86; 0.86; 0.86	0.86; 0.86; 0.84; 0.84; 0.82; 0.82; 0.79; 0.80; 0.79; 0.80
015	-	-	0.8	0.73	0.8	0.72	0.14	0.12	0.12	006; 007; 007; 006; 003; 003; 002; 002; 001; 001	0.90; 0.90; 0.90; 0.90; 0.89; 0.89; 0.85; 0.85; 0.81; 0.81	0.84; 0.82; 0.82; 0.84; 0.80; 0.80; 0.79; 0.79; 0.73; 0.73
016	-	-	0.92	0.83	0.92	0.83	0.1	0.11	0.1	001; 001; 009; 004; 009; 004; 006; 006; 005; 002	0.90; 0.90; 0.89; 0.89; 0.89; 0.89; 0.87; 0.87; 0.85; 0.85	0.81; 0.81; 0.82; 0.83; 0.82; 0.83; 0.80; 0.80; 0.77; 0.77
017	-	-	0.9	0.83	0.9	0.83	0.13	0.13	0.11	001; 001; 008; 010; 008; 010; 004; 004; 009; 009	0.91; 0.91; 0.88; 0.88; 0.88; 0.88; 0.87; 0.87; 0.86; 0.86	0.83; 0.83; 0.81; 0.82; 0.81; 0.82; 0.79; 0.79; 0.80; 0.80
018	-	-	0.91	0.82	0.91	0.82	0.13	0.12	0.11	001; 001; 005; 004; 005; 004; 003; 003; 002; 007	0.91; 0.91; 0.88; 0.88; 0.88; 0.87; 0.86; 0.86; 0.83; 0.83	0.83; 0.83; 0.82; 0.82; 0.82; 0.82; 0.80; 0.80; 0.77; 0.77
019	-	-	0.91	0.82	0.91	0.82	0.12	0.12	0.12	001; 001; 005; 005; 004; 004; 006; 006; 007; 002	0.91; 0.91; 0.86; 0.86; 0.84; 0.84; 0.81; 0.81; 0.80; 0.80	0.82; 0.82; 0.80; 0.80; 0.77; 0.77; 0.76; 0.76; 0.75; 0.74

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	-	H	-	3.94	-
2	M	M	1.59	2.08	-0.48
3	P	P	-1.3	-1.22	-0.08
4	R	R	0.22	0.02	0.2
5	V	V	-1.84	0.17	-2.02
6	K	K	0.63	1.99	-1.36
7	L	L	-0.53	-2.7	2.16
8	G	G	-1.27	-1.58	0.32
9	T	T	3.91	1.67	2.24
10	Q	Q	3.43	0.52	2.9
11	G	G	-0.78	-0.76	-0.03
12	L	L	-2.61	-2.76	0.16
13	E	E	-2.37	9.93	-12.29
14	V	V	-4.43	-5.42	0.99
15	S	S	0.75	1.79	-1.04
16	K	K	-1.78	-1.89	0.1
17	L	L	-3.97	-2.13	-1.83
18	G	G	-1.75	-1.91	0.17
19	F	F	-4.43	-4.3	-0.13
20	G	G	0.87	0.88	-0.01
21	C	C	-0.3	0.41	-0.71
22	M	M	3.47	3.09	0.38
23	G	G	3.66	1.97	1.7
24	L	L	-1.67	-2.11	0.44
25	S	S	23.43	1.17	22.26
26	-	G	-	6.15	-
27	-	L	-	20.95	-
28	P	P	2.92	8.01	-5.09
29	E	E	0.69	0.23	0.46
30	E	E	3.36	0.86	2.5
31	Q	Q	8.27	2.84	5.43
32	G	G	-1.34	-1.13	-0.21
33	I	I	3.03	-0.4	3.43
34	A	A	-1.69	-0.96	-0.74
35	V	V	-3.89	-2.31	-1.58
36	I	I	-3.51	-3.37	-0.14
37	K	K	17.18	1.02	16.17
38	E	E	-2.67	0.32	-2.99
39	A	A	-3.51	-3.06	-0.45
40	F	F	-0.88	-1.45	0.57
41	N	N	-1.27	-0.4	-0.87
42	C	C	1.55	1.09	0.47
43	G	G	-2.54	-3.17	0.64
44	I	I	-4.7	-4.73	0.03
45	T	T	-2.98	-4.04	1.06
46	F	F	-2.6	-2.86	0.26
47	F	F	-5.08	-5.45	0.37
48	D	D	-2.45	-0.62	-1.83
49	T	T	-0.34	-2.05	1.71
50	S	S	-0.4	-0.7	0.3
51	D	D	2.35	3.32	-0.97
52	I	I	3.41	2.25	1.16
53	Y	Y	0.66	-0.14	0.8
54	G	G	0.26	-0.49	0.76
55	E	E	6.36	1.03	5.34
56	N	N	0.97	-0.31	1.28
57	G	G	-0.29	-1.52	1.23
58	S	S	0.11	-0.74	0.85
59	N	N	2.8	0.81	1.99
60	E	E	0.29	-3.1	3.39
61	E	E	-0.84	-1.28	0.44
62	L	L	-2.98	-1.69	-1.29
63	L	L	-5.06	-4.66	-0.39
64	G	G	-0.32	-0.36	0.04
65	K	K	8.33	4.53	3.8
66	A	A	-3.64	-2.01	-1.62
67	L	L	-3.12	-2.69	-0.43
68	K	K	1.89	1.32	0.58
69	Q	Q	14.81	-0.09	14.9
70	L	L	-0.19	-0.04	-0.16
71	P	P	-2.02	-2.21	0.18
72	R	R	14.98	9.42	5.56
73	E	E	6.78	1.35	5.43
74	K	K	6.25	-0.76	7.02
75	I	I	1.46	-2.26	3.72
76	Q	Q	-0.2	-1.04	0.84
77	V	V	-3.17	-4.27	1.11
78	G	G	1.14	3.16	-2.01
79	T	T	2.44	-0.15	2.59
80	K	K	3.5	-0.16	3.66
81	F	F	-4.0	-3.55	-0.45
82	G	G	-1.27	-0.56	-0.71
83	I	I	-0.56	-1.84	1.28
84	H	H	2.48	2.67	-0.19
85	E	E	1.13	15.32	-14.19
86	I	I	1.26	0.04	1.22
87	G	G	-0.03	1.38	-1.42
88	F	F	10.83	5.47	5.36
89	S	S	19.98	2.83	17.15
90	G	G	-0.87	1.29	-2.16
91	V	V	-0.44	-0.8	0.36
92	K	K	1.08	-0.11	1.19
93	A	A	-0.83	-1.29	0.46
94	K	K	6.02	-0.35	6.37
95	G	G	-1.2	-1.09	-0.11
96	T	T	6.07	2.81	3.26
97	P	P	-0.45	-0.75	0.3
98	D	D	2.54	1.9	0.64
99	Y	Y	1.06	-0.21	1.27
100	V	V	-3.77	-4.3	0.53
101	R	R	3.01	1.09	1.91
102	S	S	0.61	2.23	-1.62
103	C	C	1.97	2.01	-0.04
104	C	C	-0.72	0.38	-1.1
105	E	E	-0.34	2.16	-2.5
106	A	A	-2.05	1.74	-3.79
107	S	S	-0.8	-0.39	-0.41
108	L	L	-3.75	-2.74	-1.01
109	K	K	1.59	10.2	-8.61
110	R	R	0.3	-0.67	0.97
111	L	L	-5.17	-3.69	-1.48
112	D	D	-2.3	-0.44	-1.86
113	V	V	-2.48	0.16	-2.65
114	D	D	-0.39	-0.39	-0.01
115	Y	Y	-1.21	-2.02	0.81
116	I	I	-3.64	-3.43	-0.2
117	D	D	-0.62	-0.72	0.11
118	L	L	-5.13	-4.85	-0.28
119	F	F	-3.82	-4.21	0.4
120	Y	Y	-3.11	-2.41	-0.7
121	I	I	-3.56	-2.68	-0.88
122	H	H	1.56	2.53	-0.97
123	R	R	1.24	2.58	-1.34
124	I	I	-0.26	-2.38	2.13
125	D	D	-4.54	-5.42	0.88
126	T	T	2.77	1.34	1.43
127	T	T	1.23	-0.77	2.0
128	V	V	-0.28	1.97	-2.25
129	P	P	-3.15	0.16	-3.31
130	I	I	-0.6	-1.81	1.21
131	E	E	-3.54	-1.94	-1.59
132	I	I	2.3	1.09	1.21
133	T	T	0.34	-1.26	1.6
134	M	M	-4.24	-4.81	0.56
135	G	G	0.27	1.06	-0.79
136	E	E	-0.14	-1.85	1.7
137	L	L	-3.82	-4.89	1.07
138	K	-	1.73	-	-
139	-	X	-	3.29	-
140	K	K	4.08	10.03	-5.95
141	L	L	-3.08	-5.51	2.42
142	V	V	-0.91	-1.19	0.28
143	E	E	0.85	0.02	0.83
144	E	E	0.9	-1.49	2.39
145	G	G	-1.53	-1.44	-0.09
146	K	K	2.63	-0.65	3.28
147	I	I	-1.28	-2.17	0.89
148	K	K	0.17	-1.4	1.57
149	Y	Y	-1.63	-1.45	-0.18
150	V	V	-4.27	-4.29	0.02
151	G	G	-1.61	-1.19	-0.41
152	L	L	-5.38	-5.55	0.16
153	S	S	-0.24	1.73	-1.97
154	E	E	13.16	0.33	12.83
155	A	A	-1.33	-1.6	0.27
156	S	S	3.57	-0.6	4.17
157	P	P	0.33	0.77	-0.44
158	D	D	-0.0	1.01	-1.01
159	T	T	-1.24	-3.04	1.8
160	I	I	-4.79	-3.83	-0.96
161	R	R	4.22	2.52	1.71
162	R	R	-3.56	-2.26	-1.3
163	A	A	-2.74	-2.86	0.12
164	H	H	-2.37	-2.43	0.06
165	A	A	0.25	0.42	-0.17
166	V	V	-0.38	-0.38	0.0
167	H	H	9.06	-0.31	9.36
168	P	P	8.99	-2.1	11.09
169	V	V	-5.44	-5.25	-0.19
170	T	T	0.0	1.3	-1.3
171	A	A	-4.11	-4.16	0.05
172	L	L	-5.36	-4.62	-0.74
173	Q	Q	1.6	1.35	0.25
174	I	I	18.72	-0.53	19.25
175	E	E	0.14	-0.21	0.34
176	Y	Y	1.49	0.29	1.2
177	S	S	-1.14	-0.41	-0.73
178	L	L	0.21	2.88	-2.67
179	W	W	-0.21	2.51	-2.72
180	T	T	3.7	6.49	-2.79
181	R	R	1.84	8.62	-6.78
182	D	D	1.8	1.61	0.19
183	I	I	1.91	-2.82	4.74
184	E	E	-1.05	-0.04	-1.01
185	D	D	3.52	2.58	0.94
186	E	E	4.59	2.5	2.09
187	I	I	1.81	0.79	1.02
188	V	V	5.68	9.94	-4.27
189	P	P	4.38	15.2	-10.81
190	L	L	-2.67	-2.2	-0.47
191	C	C	-1.24	-1.41	0.17
192	R	R	-0.1	-0.76	0.66
193	Q	Q	7.93	4.9	3.03
194	L	L	-3.3	-3.41	0.11
195	G	G	0.51	-1.02	1.53
196	I	I	-5.63	-4.63	-1.0
197	G	G	-1.39	-1.9	0.51
198	I	I	-3.97	-2.93	-1.04
199	V	V	-2.7	-2.27	-0.43
200	P	P	-2.1	-1.83	-0.26
201	Y	Y	1.94	-2.41	4.35
202	S	S	8.47	12.14	-3.67
203	P	P	-2.28	8.21	-10.49
204	I	I	-1.36	8.32	-9.68
205	G	G	1.49	3.38	-1.89
206	R	R	5.54	2.52	3.02
207	G	G	-0.75	-1.42	0.67
208	L	L	-0.44	0.94	-1.38
209	F	F	1.02	2.28	-1.26
210	W	-	6.53	-	-
211	-	A	-	1.57	-
212	G	G	-0.67	-0.49	-0.19
213	K	K	41.6	0.2	41.4
214	A	A	-0.98	-0.92	-0.06
215	I	I	23.18	-1.76	24.94
216	K	K	10.78	-0.49	11.27
217	E	E	15.67	1.71	13.96
218	-	S	-	18.62	-
219	-	K	-	14.97	-
220	-	N	-	7.61	-
221	-	K	-	3.24	-
222	-	Q	-	4.18	-
223	-	I	-	2.14	-
224	Y	Y	11.69	2.95	8.74
225	Y	Y	7.24	3.35	3.89
226	R	R	18.57	3.23	15.34
227	I	I	-1.55	-0.15	-1.4
228	E	E	0.18	-1.63	1.82
229	A	A	-2.64	-1.21	-1.43
230	L	L	-2.31	-2.41	0.1
231	S	S	-0.6	1.59	-2.19
232	Q	Q	2.73	0.96	1.77
233	K	K	1.32	-0.38	1.7
234	H	H	-0.66	-0.17	-0.49
235	G	G	-1.41	-1.24	-0.17
236	C	C	-0.88	-0.98	0.1
237	T	T	1.06	1.97	-0.91
238	P	P	-0.8	53.47	-54.27
239	V	V	-0.34	3.75	-4.09
240	Q	Q	-4.38	-5.22	0.84
241	L	L	-3.54	-3.67	0.13
242	A	A	-2.29	-1.51	-0.78
243	L	L	-5.01	-3.97	-1.05
244	A	A	-2.7	-2.41	-0.3
245	W	W	-6.03	-5.43	-0.6
246	V	V	-3.06	-2.11	-0.95
247	L	L	-3.48	-3.02	-0.47
248	H	H	2.53	1.92	0.61
249	Q	Q	-3.49	-1.11	-2.38
250	G	G	-0.57	-1.02	0.45
251	E	E	2.47	2.77	-0.3
252	D	D	-4.04	-2.32	-1.72
253	V	V	-3.1	-3.62	0.51
254	V	V	-3.36	-3.61	0.25
255	P	P	-6.29	-6.37	0.07
256	I	I	1.86	2.26	-0.4
257	P	P	-2.33	-0.27	-2.06
258	G	G	0.8	0.44	0.36
259	T	T	1.14	0.55	0.59
260	T	T	-0.55	-0.77	0.22
261	K	K	13.21	3.56	9.65
262	I	I	0.94	6.16	-5.22
263	K	K	5.67	1.92	3.75
264	N	N	-0.19	2.24	-2.43
265	L	L	-3.15	-3.56	0.41
266	H	H	-0.71	-0.71	0.0
267	N	N	1.51	-1.93	3.44
268	N	N	-2.82	-2.69	-0.14
269	V	V	-1.92	-0.51	-1.41
270	G	G	-0.25	1.22	-1.47
271	A	A	-2.7	-2.58	-0.13
272	L	L	-2.54	-2.17	-0.37
273	K	K	-1.46	3.47	-4.94
274	V	V	-1.76	-2.32	0.55
275	K	K	10.66	4.3	6.36
276	L	L	-4.1	-2.8	-1.29
277	T	T	-0.52	-1.05	0.53
278	K	K	7.25	8.82	-1.57
279	E	E	3.98	3.2	0.78
280	D	D	-1.86	-1.78	-0.09
281	L	L	-2.75	-1.8	-0.95
282	K	K	0.36	2.04	-1.69
283	E	E	-1.64	-1.17	-0.47
284	I	I	-3.05	-4.21	1.16
285	S	S	1.84	1.66	0.18
286	D	D	-1.75	-0.94	-0.81
287	A	A	-2.09	-2.22	0.13
288	V	V	3.36	7.83	-4.48
289	P	P	31.78	6.25	25.53
290	-	L	-	1.33	-
291	-	D	-	1.55	-
292	-	E	-	6.19	-
293	-	V	-	0.9	-
294	-	A	-	0.72	-
295	-	G	-	0.37	-
296	-	E	-	4.28	-
297	-	S	-	-1.02	-
298	-	I	-	3.22	-
299	-	H	-	-0.0	-
300	-	E	-	1.9	-
301	-	V	-	-1.01	-
302	-	I	-	1.38	-
303	-	A	-	-1.56	-
304	-	V	-	0.86	-
305	-	T	-	1.33	-
306	-	N	-	3.25	-
307	W	W	47.45	4.2	43.25
308	K	K	33.47	6.43	27.04
309	F	F	12.77	2.3	10.47
310	A	A	3.27	0.26	3.01
311	N	N	4.85	1.94	2.91
312	T	T	6.13	10.0	-3.88
313	P	P	4.65	13.18	-8.53
314	P	P	-1.7	5.35	-7.06
315	L	L	1.62	3.12	-1.5
316	X	-	9.12	-	-

Analysis of pair 3v0tA_3uyiA

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