Analysis of 4pyjA

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	-	-	0.89	0.95	0.89	0.95	0.12	0.46	0.07	-	-	-
000	-	-	0.89	0.95	0.89	0.96	0.12	0.47	0.06	001; 001; 006; 006; 007; 007; 002; 009; 002; 009	0.88; 0.88; 0.84; 0.84; 0.82; 0.82; 0.79; 0.79; 0.79; 0.79	0.96; 0.96; 0.89; 0.89; 0.87; 0.87; 0.79; 0.84; 0.79; 0.84
001	-	-	0.89	0.92	0.89	0.92	0.05	0.14	0.04	001; 001; 004; 004; 009; 009; 005; 005; 003; 003	0.87; 0.87; 0.82; 0.81; 0.79; 0.79; 0.77; 0.77; 0.73; 0.73	0.91; 0.91; 0.88; 0.88; 0.84; 0.84; 0.85; 0.85; 0.79; 0.79
002	-	-	0.62	0.62	0.61	0.62	0.12	0.49	0.07	007; 007; 005; 005; 004; 004; 002; 003; 002; 003	0.82; 0.82; 0.79; 0.78; 0.72; 0.72; 0.71; 0.71; 0.71; 0.71	0.90; 0.90; 0.84; 0.84; 0.75; 0.75; 0.80; 0.77; 0.80; 0.77
003	-	-	0.86	0.9	0.85	0.92	0.03	0.11	0.04	001; 001; 006; 006; 002; 002; 009; 009; 003; 003	0.87; 0.87; 0.82; 0.82; 0.81; 0.80; 0.79; 0.79; 0.78; 0.78	0.91; 0.91; 0.88; 0.88; 0.88; 0.88; 0.84; 0.84; 0.78; 0.78
004	-	-	0.83	0.89	0.56	0.57	0.04	0.11	0.06	005; 005; 002; 002; 006; 006; 001; 001; 003; 003	0.84; 0.84; 0.78; 0.78; 0.77; 0.77; 0.75; 0.75; 0.69; 0.69	0.91; 0.91; 0.85; 0.85; 0.82; 0.82; 0.81; 0.81; 0.70; 0.70
005	-	-	0.84	0.85	0.83	0.83	0.03	0.1	0.05	006; 006; 001; 001; 002; 002; 004; 004; 005; 005	0.84; 0.84; 0.83; 0.83; 0.82; 0.82; 0.81; 0.81; 0.79; 0.79	0.88; 0.88; 0.88; 0.88; 0.84; 0.84; 0.86; 0.86; 0.86; 0.86
006	-	-	0.58	0.58	0.58	0.58	0.01	0.04	0.02	006; 006; 005; 005; 002; 002; 007; 007; 003; 003	0.71; 0.71; 0.70; 0.70; 0.68; 0.68; 0.65; 0.65; 0.63; 0.63	0.76; 0.76; 0.76; 0.76; 0.74; 0.74; 0.69; 0.69; 0.67; 0.67
007	-	-	0.69	0.7	0.69	0.7	0.01	0.08	0.04	002; 002; 001; 001; 009; 009; 008; 008; 006; 006	0.71; 0.71; 0.70; 0.70; 0.67; 0.67; 0.65; 0.65; 0.64; 0.64	0.75; 0.76; 0.71; 0.71; 0.74; 0.74; 0.69; 0.69; 0.64; 0.64
008	-	-	0.84	0.88	0.84	0.88	0.06	0.12	0.06	001; 001; 003; 002; 003; 002; 008; 008; 004; 004	0.82; 0.82; 0.80; 0.80; 0.80; 0.80; 0.78; 0.78; 0.76; 0.76	0.88; 0.88; 0.87; 0.82; 0.87; 0.82; 0.85; 0.85; 0.77; 0.77
009	-	-	0.81	0.87	0.79	0.86	0.04	0.14	0.06	010; 010; 005; 005; 001; 001; 002; 002; 004; 004	0.82; 0.82; 0.75; 0.75; 0.74; 0.74; 0.71; 0.71; 0.68; 0.68	0.86; 0.86; 0.83; 0.83; 0.81; 0.81; 0.76; 0.76; 0.75; 0.75
010	-	-	0.71	0.74	0.7	0.72	0.06	0.1	0.09	001; 001; 002; 002; 003; 003; 010; 010; 004; 004	0.79; 0.79; 0.72; 0.72; 0.69; 0.69; 0.65; 0.65; 0.64; 0.64	0.85; 0.85; 0.81; 0.81; 0.74; 0.74; 0.67; 0.67; 0.65; 0.65
011	-	-	0.65	0.65	0.69	0.7	0.02	0.07	0.08	010; 010; 008; 008; 001; 001; 007; 007; 002; 002	0.78; 0.78; 0.71; 0.71; 0.70; 0.70; 0.69; 0.69; 0.59; 0.59	0.80; 0.80; 0.75; 0.75; 0.71; 0.71; 0.71; 0.71; 0.63; 0.63
012	-	-	0.54	0.54	0.56	0.56	0.02	0.06	0.06	003; 003; 007; 007; 004; 004; 002; 002; 001; 001	0.72; 0.72; 0.70; 0.70; 0.67; 0.67; 0.62; 0.62; 0.60; 0.59	0.76; 0.76; 0.74; 0.74; 0.68; 0.68; 0.64; 0.63; 0.61; 0.61
013	-	-	0.66	0.67	0.61	0.61	0.04	0.15	0.05	002; 002; 003; 003; 005; 004; 004; 005; 006; 006	0.71; 0.71; 0.69; 0.69; 0.67; 0.67; 0.67; 0.67; 0.64; 0.64	0.77; 0.77; 0.71; 0.71; 0.71; 0.69; 0.69; 0.71; 0.68; 0.68
014	-	-	0.84	0.91	0.84	0.9	0.04	0.12	0.08	001; 001; 008; 008; 010; 002; 002; 010; 004; 004	0.85; 0.85; 0.82; 0.82; 0.81; 0.81; 0.81; 0.81; 0.73; 0.73	0.92; 0.92; 0.87; 0.87; 0.85; 0.85; 0.85; 0.85; 0.77; 0.77
015	-	-	0.84	0.92	0.84	0.91	0.03	0.12	0.05	001; 004; 004; 001; 006; 006; 002; 002; 005; 005	0.83; 0.83; 0.83; 0.83; 0.82; 0.82; 0.81; 0.81; 0.81; 0.81	0.90; 0.90; 0.90; 0.90; 0.91; 0.91; 0.87; 0.87; 0.87; 0.87
016	-	-	0.87	0.95	0.88	0.95	0.03	0.12	0.04	001; 001; 004; 004; 005; 002; 002; 005; 003; 003	0.87; 0.87; 0.81; 0.81; 0.79; 0.79; 0.79; 0.79; 0.78; 0.78	0.93; 0.93; 0.87; 0.87; 0.81; 0.85; 0.85; 0.81; 0.82; 0.82
017	-	-	0.88	0.95	0.88	0.96	0.04	0.11	0.04	001; 001; 002; 002; 009; 009; 003; 003; 007; 007	0.87; 0.87; 0.84; 0.84; 0.72; 0.72; 0.69; 0.69; 0.64; 0.64	0.94; 0.94; 0.92; 0.92; 0.76; 0.76; 0.75; 0.74; 0.71; 0.71
018	-	-	0.84	0.87	0.83	0.86	0.13	0.48	0.08	008; 008; 001; 001; 009; 009; 002; 002; 004; 004	0.84; 0.84; 0.82; 0.82; 0.82; 0.82; 0.81; 0.81; 0.78; 0.78	0.90; 0.90; 0.87; 0.87; 0.87; 0.87; 0.87; 0.87; 0.79; 0.79

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	D	-	2.48	-	-
2	T	T	3.43	1.35	2.08
3	K	K	2.01	1.4	0.61
4	E	E	-0.51	-1.22	0.71
5	Q	Q	11.11	0.26	10.85
6	R	R	0.1	2.5	-2.4
7	I	I	-4.67	-4.37	-0.3
8	L	L	-4.58	-4.8	0.21
9	N	N	-0.5	-0.97	0.47
10	H	H	-2.01	-1.07	-0.94
11	V	V	-4.63	-5.26	0.62
12	L	L	-1.13	-1.9	0.77
13	Q	Q	2.24	2.13	0.1
14	H	H	-0.7	1.02	-1.72
15	A	A	-2.33	-2.25	-0.08
16	E	E	0.61	-1.43	2.04
17	P	P	-2.6	-3.42	0.82
18	G	G	-3.27	-2.71	-0.57
19	N	N	-2.49	-2.13	-0.36
20	A	A	-1.97	-2.06	0.09
21	Q	Q	0.43	0.41	0.01
22	S	S	-3.09	-3.0	-0.09
23	V	V	-4.54	-4.45	-0.09
24	L	L	-2.97	-4.75	1.78
25	E	E	-1.12	-0.33	-0.79
26	A	A	-2.85	-2.94	0.1
27	I	I	-3.71	-6.0	2.29
28	D	D	0.36	0.11	0.25
29	T	T	0.09	0.2	-0.1
30	Y	Y	-1.26	-1.25	-0.01
31	C	C	0.71	0.71	0.0
32	E	E	0.82	2.61	-1.79
33	Q	Q	-0.05	1.89	-1.94
34	K	K	9.76	24.79	-15.03
35	G	G	-1.5	2.29	-3.79
36	D	D	2.3	3.98	-1.69
37	K	K	2.91	7.24	-4.33
38	K	K	2.27	-2.13	4.4
39	G	G	0.88	0.6	0.28
40	K	K	13.71	1.77	11.94
41	I	I	-2.32	-2.27	-0.06
42	V	V	-2.84	-2.81	-0.03
43	D	D	-3.52	-3.37	-0.15
44	A	A	-0.38	-0.55	0.17
45	V	V	-2.34	-3.56	1.22
46	I	I	-3.62	-2.37	-1.25
47	Q	Q	-0.89	0.32	-1.21
48	E	E	1.21	0.68	0.54
49	H	H	-0.61	-0.91	0.3
50	Q	Q	10.41	5.79	4.62
51	P	P	-4.62	-0.34	-4.28
52	S	S	-0.8	1.65	-2.44
53	V	V	-3.14	-1.88	-1.26
54	L	L	-2.05	-4.88	2.83
55	L	L	-6.73	-6.84	0.1
56	E	E	-1.41	-1.56	0.15
57	L	L	-4.55	-4.26	-0.29
58	G	G	-0.99	0.04	-1.03
59	A	A	-0.57	-0.63	0.06
60	Y	Y	3.11	9.98	-6.87
61	C	C	0.73	6.39	-5.66
62	G	G	-2.14	-3.24	1.11
63	Y	Y	-2.39	-3.63	1.24
64	S	S	-0.94	-0.9	-0.05
65	A	A	-2.68	-2.14	-0.55
66	V	V	-4.93	-5.17	0.24
67	R	R	11.15	-2.32	13.47
68	M	M	-3.45	-3.83	0.38
69	A	A	-3.51	-3.84	0.33
70	R	R	0.51	1.04	-0.53
71	L	L	-3.16	-3.17	0.02
72	L	L	-2.82	-4.21	1.39
73	S	S	-1.25	0.89	-2.15
74	P	P	-2.39	-1.82	-0.57
75	G	G	-0.34	2.28	-2.61
76	A	A	-0.38	-0.83	0.45
77	R	R	-0.69	0.64	-1.32
78	L	L	-3.41	-4.3	0.88
79	I	I	-4.52	-4.76	0.24
80	T	T	-3.09	0.34	-3.43
81	I	I	-5.77	-5.27	-0.5
82	E	E	-1.78	-3.33	1.55
83	I	I	3.17	2.64	0.52
84	N	N	1.1	-2.02	3.12
85	P	P	1.88	-3.68	5.57
86	D	D	-1.51	0.28	-1.78
87	C	C	0.96	-0.7	1.66
88	A	A	-2.61	-2.06	-0.55
89	A	A	-0.75	-0.88	0.13
90	I	I	-2.56	-3.8	1.25
91	T	T	-1.19	-2.49	1.3
92	Q	Q	-1.0	-0.8	-0.2
93	R	R	-0.85	-0.9	0.06
94	M	M	-3.58	-3.07	-0.52
95	V	V	-1.24	0.45	-1.69
96	D	D	-1.6	-1.39	-0.21
97	F	F	-3.27	-2.5	-0.77
98	A	A	-3.72	-3.76	0.04
99	G	G	-1.84	-1.83	-0.01
100	V	V	-1.32	-2.93	1.62
101	K	K	1.81	0.59	1.21
102	D	D	-0.28	0.51	-0.78
103	K	K	-2.17	-1.22	-0.94
104	V	V	-1.43	-3.01	1.59
105	T	T	-0.74	-1.54	0.8
106	L	L	-2.97	-2.95	-0.02
107	V	V	-3.44	-2.8	-0.64
108	V	V	-0.02	-1.24	1.22
109	G	G	-2.02	-1.99	-0.03
110	A	A	-0.71	-0.61	-0.11
111	S	S	1.53	-0.88	2.41
112	Q	Q	3.52	2.01	1.5
113	D	D	-0.78	-0.86	0.08
114	I	I	-1.96	-2.91	0.95
115	I	I	2.16	0.82	1.34
116	P	P	2.92	2.1	0.82
117	Q	Q	-1.64	0.58	-2.23
118	L	L	-5.17	-5.28	0.12
119	K	K	4.19	0.84	3.35
120	K	K	3.89	6.77	-2.89
121	K	K	0.03	1.89	-1.86
122	Y	Y	-3.36	-2.51	-0.85
123	D	D	2.41	0.29	2.12
124	V	V	-2.37	-1.79	-0.59
125	D	D	3.64	2.46	1.18
126	T	T	0.58	0.14	0.44
127	L	L	-5.75	-6.53	0.78
128	D	D	-7.69	-5.1	-2.59
129	M	M	-2.45	-3.74	1.29
130	V	V	-5.01	-5.33	0.32
131	F	F	-3.6	-3.64	0.04
132	L	L	-3.53	-2.93	-0.6
133	D	D	-6.58	-0.1	-6.48
134	H	H	5.77	4.98	0.79
135	W	W	5.78	5.01	0.77
136	K	K	2.16	0.85	1.31
137	D	D	-0.37	0.11	-0.48
138	R	R	1.26	-0.42	1.68
139	Y	Y	-2.4	-3.58	1.19
140	L	L	1.76	0.4	1.36
141	P	P	1.3	9.79	-8.49
142	D	D	-3.92	-4.95	1.03
143	T	T	-1.33	-2.4	1.06
144	L	L	-2.11	-1.65	-0.45
145	L	L	-1.87	-2.2	0.33
146	L	L	-6.02	-5.84	-0.18
147	E	E	-0.95	-1.94	0.99
148	E	E	2.52	0.25	2.26
149	C	C	0.08	0.09	-0.01
150	G	G	-1.99	-1.46	-0.53
151	L	L	-4.81	-2.74	-2.07
152	L	L	-2.05	-4.85	2.8
153	R	R	1.16	0.15	1.01
154	K	K	1.07	0.89	0.18
155	G	G	-0.64	-1.68	1.04
156	T	T	-2.6	-4.76	2.16
157	V	V	-1.14	-2.53	1.39
158	L	L	-3.03	-2.81	-0.22
159	L	L	-2.81	-5.71	2.9
160	A	A	-1.14	-2.24	1.1
161	D	D	-3.6	-1.37	-2.23
162	N	N	-0.55	-1.38	0.83
163	V	V	-2.07	-3.92	1.85
164	I	I	1.93	-0.04	1.97
165	C	C	6.45	7.38	-0.92
166	P	P	3.62	2.93	0.69
167	G	G	-1.08	-1.12	0.04
168	A	A	4.86	-0.73	5.6
169	P	P	7.46	-0.67	8.13
170	D	D	0.41	0.21	0.2
171	F	F	-4.85	-6.04	1.19
172	L	L	-3.53	-4.87	1.34
173	A	A	-1.5	-0.91	-0.59
174	H	H	-0.38	-2.15	1.78
175	V	V	-2.54	-4.73	2.19
176	R	R	-1.83	-3.31	1.48
177	G	G	0.71	1.02	-0.31
178	S	S	-0.64	-2.17	1.53
179	S	S	2.05	-0.5	2.54
180	C	C	2.8	-1.26	4.06
181	F	F	-2.63	-6.01	3.38
182	E	E	2.85	0.7	2.14
183	C	C	1.62	-0.45	2.07
184	T	T	0.46	-0.31	0.77
185	H	H	0.54	0.98	-0.44
186	Y	Y	-0.36	-2.24	1.88
187	Q	Q	0.8	-0.51	1.31
188	S	S	-1.1	-0.83	-0.26
189	F	F	3.09	-0.38	3.47
190	L	L	3.33	1.14	2.19
191	E	E	-0.49	9.7	-10.19
192	Y	Y	1.51	4.64	-3.13
193	R	R	3.25	2.24	1.01
194	E	E	-4.41	0.84	-5.25
195	V	V	2.86	-0.88	3.74
196	V	V	3.3	0.51	2.78
197	D	D	3.02	0.74	2.27
198	G	G	1.02	-1.7	2.72
199	L	L	4.51	-3.37	7.88
200	E	E	3.9	0.24	3.66
201	K	K	1.44	-1.29	2.73
202	A	A	2.18	-2.06	4.24
203	I	I	1.95	-0.85	2.81
204	Y	Y	1.42	-6.0	7.42
205	K	K	4.14	1.79	2.35
206	G	G	0.92	2.12	-1.2
207	P	P	2.65	0.94	1.71
208	G	G	1.39	0.6	0.78
209	X	-	-6.31	-	-
210	X	-	-19.5	-	-
211	X	X	-6.1	-6.7	0.59

Analysis of pair 4pyjA_4pyiA

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