Analysis of 4dxrA

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	-	-	0.92	0.91	0.94	0.92	0.02	0.21	0.02	-	-	-
000	-	-	0.85	0.82	0.92	0.89	0.0	0.0	0.0	001; 001; 008; 008; 006; 007; 006; 007; 010; 009	0.88; 0.88; 0.86; 0.86; 0.79; 0.79; 0.79; 0.79; 0.72; 0.72	0.86; 0.86; 0.85; 0.85; 0.80; 0.80; 0.80; 0.80; 0.71; 0.71
001	-	-	0.68	0.7	0.72	0.72	0.02	0.02	0.02	003; 003; 008; 008; 001; 004; 001; 002; 004; 002	0.79; 0.79; 0.78; 0.78; 0.75; 0.75; 0.75; 0.75; 0.75; 0.74	0.80; 0.80; 0.79; 0.79; 0.74; 0.77; 0.74; 0.76; 0.77; 0.75
002	-	-	0.79	0.77	0.88	0.85	0.0	0.0	0.0	010; 010; 001; 001; 003; 003; 002; 002; 004; 006	0.86; 0.86; 0.85; 0.85; 0.81; 0.81; 0.79; 0.79; 0.77; 0.77	0.84; 0.84; 0.83; 0.83; 0.79; 0.79; 0.77; 0.78; 0.76; 0.75
003	-	-	0.92	0.89	0.89	0.89	0.0	0.0	0.0	002; 002; 007; 001; 007; 005; 001; 005; 006; 006	0.88; 0.87; 0.84; 0.84; 0.84; 0.83; 0.83; 0.83; 0.78; 0.78	0.84; 0.84; 0.85; 0.82; 0.85; 0.84; 0.82; 0.84; 0.79; 0.79
004	-	-	0.81	0.82	0.81	0.81	0.01	0.01	0.01	001; 001; 002; 002; 006; 006; 005; 005; 003; 003	0.86; 0.86; 0.81; 0.81; 0.72; 0.72; 0.69; 0.69; 0.66; 0.66	0.81; 0.81; 0.82; 0.82; 0.73; 0.73; 0.68; 0.68; 0.66; 0.66
005	-	-	0.86	0.84	0.89	0.87	0.01	0.02	0.01	008; 008; 001; 001; 004; 004; 010; 010; 005; 005	0.91; 0.91; 0.86; 0.86; 0.78; 0.78; 0.74; 0.73; 0.72; 0.72	0.87; 0.87; 0.84; 0.84; 0.78; 0.78; 0.72; 0.71; 0.69; 0.69
006	-	-	0.78	0.76	0.77	0.78	0.0	0.0	0.0	002; 005; 002; 005; 001; 001; 003; 003; 004; 004	0.82; 0.82; 0.82; 0.82; 0.81; 0.81; 0.76; 0.76; 0.74; 0.74	0.83; 0.83; 0.83; 0.83; 0.80; 0.80; 0.75; 0.75; 0.74; 0.74
007	-	-	0.78	0.76	0.77	0.76	0.0	0.01	0.0	001; 001; 010; 010; 007; 007; 008; 008; 004; 004	0.81; 0.81; 0.80; 0.80; 0.79; 0.79; 0.78; 0.78; 0.73; 0.73	0.81; 0.81; 0.83; 0.83; 0.78; 0.78; 0.80; 0.80; 0.73; 0.73
008	-	-	0.81	0.8	0.8	0.78	0.0	0.0	0.0	007; 007; 008; 008; 006; 006; 001; 001; 002; 002	0.86; 0.86; 0.80; 0.80; 0.79; 0.79; 0.78; 0.78; 0.66; 0.65	0.85; 0.85; 0.81; 0.81; 0.78; 0.78; 0.77; 0.77; 0.65; 0.65
009	-	-	0.86	0.82	0.83	0.82	0.0	0.0	0.0	009; 009; 001; 001; 002; 002; 004; 004; 008; 008	0.86; 0.86; 0.84; 0.83; 0.81; 0.81; 0.80; 0.80; 0.80; 0.80	0.87; 0.87; 0.83; 0.83; 0.78; 0.78; 0.79; 0.79; 0.79; 0.79
010	-	-	0.74	0.74	0.74	0.74	0.0	0.0	0.0	002; 002; 010; 010; 009; 009; 001; 001; 004; 004	0.87; 0.86; 0.80; 0.80; 0.79; 0.79; 0.78; 0.78; 0.72; 0.72	0.85; 0.85; 0.80; 0.80; 0.78; 0.78; 0.77; 0.77; 0.72; 0.72
011	-	-	0.85	0.81	0.89	0.87	0.0	0.0	0.0	001; 001; 004; 004; 002; 002; 005; 005; 006; 006	0.85; 0.85; 0.81; 0.81; 0.80; 0.80; 0.73; 0.73; 0.71; 0.71	0.84; 0.84; 0.82; 0.82; 0.81; 0.81; 0.74; 0.74; 0.69; 0.69
012	-	-	0.79	0.79	0.78	0.78	0.0	0.0	0.0	001; 001; 005; 005; 003; 003; 006; 004; 006; 004	0.83; 0.83; 0.77; 0.77; 0.76; 0.76; 0.73; 0.73; 0.73; 0.73	0.80; 0.80; 0.78; 0.78; 0.76; 0.76; 0.71; 0.73; 0.71; 0.73
013	-	-	0.83	0.85	0.82	0.82	0.02	0.16	0.01	004; 004; 001; 001; 008; 008; 002; 002; 005; 005	0.87; 0.87; 0.85; 0.85; 0.82; 0.82; 0.73; 0.73; 0.73; 0.73	0.85; 0.85; 0.83; 0.83; 0.81; 0.81; 0.72; 0.72; 0.73; 0.73
014	-	-	0.78	0.79	0.78	0.79	0.0	0.0	0.0	010; 010; 001; 001; 007; 007; 003; 003; 008; 008	0.78; 0.78; 0.77; 0.77; 0.77; 0.77; 0.75; 0.75; 0.74; 0.74	0.75; 0.75; 0.77; 0.77; 0.75; 0.75; 0.75; 0.75; 0.73; 0.73
015	-	-	0.93	0.88	0.93	0.87	0.0	0.0	0.0	001; 001; 008; 008; 002; 002; 005; 005; 009; 009	0.85; 0.85; 0.84; 0.84; 0.83; 0.83; 0.82; 0.82; 0.73; 0.73	0.83; 0.83; 0.81; 0.81; 0.83; 0.83; 0.81; 0.81; 0.72; 0.72
016	-	-	0.77	0.78	0.76	0.77	0.0	0.0	0.0	010; 010; 002; 002; 009; 009; 001; 001; 003; 003	0.82; 0.82; 0.81; 0.81; 0.81; 0.81; 0.78; 0.78; 0.75; 0.75	0.83; 0.83; 0.80; 0.80; 0.82; 0.82; 0.78; 0.78; 0.73; 0.73
017	-	-	0.8	0.78	0.8	0.78	0.0	0.0	0.0	001; 001; 009; 009; 010; 010; 008; 008; 006; 006	0.81; 0.81; 0.80; 0.80; 0.74; 0.74; 0.72; 0.72; 0.70; 0.70	0.81; 0.81; 0.80; 0.80; 0.76; 0.76; 0.72; 0.72; 0.69; 0.69
018	-	-	0.78	0.78	0.77	0.78	0.0	0.0	0.01	007; 007; 002; 002; 004; 004; 001; 008; 008; 001	0.82; 0.82; 0.79; 0.79; 0.78; 0.78; 0.78; 0.78; 0.78; 0.77	0.82; 0.82; 0.80; 0.80; 0.77; 0.77; 0.79; 0.79; 0.79; 0.79
019	-	-	0.76	0.76	0.79	0.79	0.0	0.02	0.01	002; 002; 001; 001; 010; 010; 003; 003; 007; 007	0.78; 0.78; 0.77; 0.77; 0.76; 0.76; 0.74; 0.74; 0.74; 0.74	0.77; 0.77; 0.76; 0.76; 0.75; 0.76; 0.76; 0.76; 0.72; 0.72

Aligned per-residue ΔΔG

aln_pos	aa1	aa2	E1	E2	dEdiff
1	G	G	0.44	1.65	-1.21
2	-	P	-	14.05	-
3	-	G	-	0.58	-
4	V	V	0.02	16.78	-16.76
5	T	T	1.68	1.13	0.55
6	E	E	0.98	7.64	-6.66
7	E	E	1.04	4.41	-3.38
8	Q	Q	6.41	17.35	-10.94
9	V	V	-1.09	-0.87	-0.21
10	H	H	-1.12	3.49	-4.6
11	H	H	1.77	3.85	-2.08
12	I	I	0.7	1.56	-0.86
13	V	V	-0.89	0.93	-1.81
14	K	K	0.38	10.45	-10.07
15	Q	Q	-0.71	0.02	-0.73
16	A	A	-1.29	-1.65	0.36
17	L	L	-0.08	0.68	-0.76
18	Q	Q	1.94	8.07	-6.13
19	R	R	2.14	8.83	-6.7
20	Y	Y	0.26	-0.26	0.52
21	S	S	-0.7	-1.26	0.56
22	E	E	-0.93	0.81	-1.75
23	D	D	-1.74	-2.98	1.24
24	R	R	5.83	9.45	-3.62
25	I	I	4.54	5.66	-1.12
26	G	G	-1.56	-1.79	0.23
27	L	L	0.1	-0.05	0.15
28	A	A	1.36	1.04	0.33
29	D	D	-3.04	-4.09	1.05
30	Y	Y	-3.25	-4.5	1.25
31	A	A	-3.06	-2.89	-0.17
32	L	L	-1.47	-1.34	-0.12
33	E	E	-2.49	-3.07	0.57
34	S	S	0.23	-0.02	0.25
35	G	G	0.54	0.66	-0.12
36	G	G	-0.86	-1.23	0.38
37	A	A	-1.5	-2.84	1.34
38	S	S	-1.68	-2.66	0.98
39	V	V	-3.03	0.57	-3.6
40	I	I	0.65	1.47	-0.82
41	S	S	-1.66	2.07	-3.73
42	T	T	-1.0	8.44	-9.44
43	R	R	6.78	17.85	-11.07
44	C	C	10.8	5.74	5.06
45	S	S	0.24	0.32	-0.08
46	E	E	3.74	5.62	-1.88
47	T	T	0.9	-0.82	1.72
48	Y	Y	3.82	-1.75	5.56
49	E	E	1.96	0.28	1.68
50	T	T	13.52	-0.7	14.22
51	K	K	4.16	5.85	-1.7
52	T	T	3.78	6.04	-2.26
53	A	A	-0.94	1.3	-2.24
54	L	L	-2.82	5.02	-7.84
55	L	L	-3.84	3.34	-7.19
56	S	S	-1.95	9.56	-11.51
57	L	L	18.2	18.34	-0.14
58	F	F	0.1	5.22	-5.12
59	G	G	-0.42	0.65	-1.08
60	I	I	5.18	6.35	-1.17
61	P	P	-3.13	1.48	-4.61
62	L	L	3.12	4.65	-1.52
63	W	W	530.96	3.51	527.45
64	Y	Y	0.34	1.32	-0.98
65	H	H	1.83	3.54	-1.71
66	S	S	-0.35	2.18	-2.53
67	Q	Q	0.97	1.1	-0.13
68	S	S	9.21	2.64	6.57
69	P	P	12.52	-1.76	14.28
70	R	R	-0.02	11.54	-11.56
71	V	V	-0.73	0.58	-1.31
72	I	I	-2.82	-1.93	-0.89
73	L	L	-3.21	-3.54	0.33
74	Q	Q	0.47	4.18	-3.71
75	P	P	-1.24	2.39	-3.62
76	D	D	-1.44	-0.77	-0.67
77	V	V	2.41	1.47	0.94
78	H	H	7.78	4.12	3.66
79	P	P	1.89	-0.6	2.49
80	G	G	-2.6	-1.78	-0.82
81	N	N	-1.12	-1.96	0.84
82	C	C	-0.14	1.37	-1.5
83	W	W	-3.26	-4.02	0.76
84	A	A	-0.48	-0.73	0.25
85	F	F	-2.48	-2.32	-0.15
86	Q	Q	8.55	5.11	3.44
87	G	G	5.3	0.01	5.28
88	P	P	5.57	-0.66	6.23
89	Q	Q	10.8	2.9	7.9
90	G	G	-0.84	-2.14	1.31
91	F	F	2.84	-0.51	3.35
92	A	A	-2.1	-3.71	1.6
93	V	V	-4.61	-4.03	-0.58
94	V	V	-4.54	-4.86	0.32
95	R	R	-0.21	3.55	-3.77
96	L	L	-4.15	-6.18	2.03
97	S	S	1.21	-0.56	1.77
98	A	A	-1.11	-1.11	-0.0
99	R	R	2.83	0.62	2.21
100	I	I	-2.81	-4.13	1.32
101	R	R	3.87	-0.45	4.32
102	P	P	-2.15	-1.13	-1.03
103	T	T	-3.19	0.22	-3.4
104	A	A	-3.29	-2.8	-0.49
105	V	V	-4.93	-4.84	-0.09
106	T	T	-2.88	-3.21	0.33
107	L	L	18.92	-0.94	19.86
108	E	E	-1.26	-2.48	1.21
109	H	H	0.92	0.14	0.78
110	V	V	-0.91	2.06	-2.97
111	P	P	3.55	-0.93	4.49
112	K	K	0.87	-0.83	1.71
113	A	A	0.68	0.75	-0.07
114	L	L	-0.0	-0.22	0.21
115	S	S	5.46	9.79	-4.34
116	P	P	0.56	0.34	0.23
117	N	N	1.78	-0.03	1.82
118	S	S	2.48	-1.59	4.07
119	T	T	1.08	1.86	-0.78
120	I	I	0.89	2.04	-1.15
121	S	S	0.93	0.73	0.21
122	S	S	-0.24	-2.44	2.2
123	A	A	0.02	-2.37	2.39
124	P	P	-4.93	-6.33	1.41
125	K	K	-1.35	3.55	-4.9
126	D	D	0.73	1.36	-0.63
127	F	F	-6.39	-6.84	0.46
128	A	A	-4.02	-3.31	-0.7
129	I	I	-5.01	-4.69	-0.32
130	F	F	-5.67	-5.77	0.1
131	G	G	-1.67	-1.69	0.02
132	F	F	-0.33	-1.45	1.12
133	D	D	4.04	4.62	-0.59
134	E	E	18.64	15.15	3.49
135	D	D	4.61	2.23	2.39
136	L	L	3.55	7.97	-4.42
137	Q	Q	3.78	19.74	-15.96
138	Q	Q	5.57	15.48	-9.91
139	E	E	4.72	11.16	-6.44
140	G	G	0.98	1.82	-0.83
141	T	T	0.1	6.56	-6.46
142	L	L	-0.74	-1.7	0.96
143	L	L	-0.73	1.96	-2.69
144	G	G	-2.42	-2.57	0.15
145	K	K	12.91	2.68	10.24
146	F	F	2.53	-1.31	3.84
147	T	T	-0.26	-0.05	-0.21
148	Y	Y	-2.85	-2.69	-0.16
149	D	D	-3.75	-2.74	-1.01
150	Q	Q	4.04	1.16	2.89
151	D	D	-3.04	-2.55	-0.49
152	G	G	-0.7	-0.69	-0.01
153	E	E	7.19	4.42	2.77
154	P	P	-0.41	3.67	-4.08
155	I	I	-0.75	-1.64	0.89
156	Q	Q	-3.82	-4.67	0.85
157	T	T	1.85	0.62	1.23
158	F	F	-2.91	-4.04	1.13
159	H	H	-0.09	-0.37	0.29
160	F	F	2.0	-2.11	4.1
161	Q	Q	9.62	3.92	5.7
162	A	A	2.86	3.12	-0.26
163	P	P	-1.48	0.66	-2.14
164	T	T	-0.06	4.48	-4.55
165	M	M	3.19	13.89	-10.7
166	A	A	-2.0	-0.91	-1.08
167	T	T	-1.19	-0.88	-0.3
168	Y	Y	-3.84	-2.74	-1.1
169	Q	Q	2.19	1.39	0.79
170	V	V	-3.35	-2.42	-0.93
171	V	V	-3.84	0.74	-4.57
172	E	E	-1.29	-2.14	0.85
173	L	L	-4.35	-5.01	0.66
174	R	R	0.44	-1.04	1.47
175	I	I	-2.99	-3.81	0.82
176	L	L	0.16	1.29	-1.14
177	T	T	1.61	1.78	-0.17
178	N	N	-2.39	-3.3	0.91
179	W	W	1.47	1.7	-0.23
180	G	G	-1.51	-0.57	-0.94
181	H	H	-1.32	0.63	-1.95
182	P	P	-0.43	-0.41	-0.02
183	E	E	3.96	3.04	0.91
184	Y	Y	-3.59	-3.83	0.24
185	T	T	-2.56	-2.83	0.27
186	C	C	12.14	6.37	5.77
187	I	I	-3.69	-4.03	0.34
188	Y	Y	-2.8	-3.32	0.53
189	R	R	-4.61	-3.72	-0.89
190	F	F	-3.31	-3.75	0.44
191	R	R	-1.82	-1.81	-0.01
192	V	V	-5.8	-6.18	0.38
193	H	H	-3.0	-3.63	0.64
194	G	G	-2.33	-2.08	-0.25
195	E	E	5.54	2.98	2.57
196	P	P	-2.48	-1.04	-1.44
197	A	A	1.22	3.67	-2.46
198	H	H	6.09	2.75	3.33
199	X	-	530.74	-	-
200	X	X	-4.32	-5.09	0.77
201	S	-	4.6	-	-
202	C	-	6.04	-	-
203	A	-	2.62	-	-
204	L	-	6.55	-	-
205	S	-	1.45	-	-
206	N	-	-0.6	-	-
207	N	-	1.36	-	-
208	F	-	3.46	-	-
209	A	-	-1.26	-	-
210	R	-	1.45	-	-
211	S	-	0.48	-	-
212	F	-	1.36	-	-
213	H	-	5.5	-	-
214	P	-	2.62	-	-
215	M	-	-0.33	-	-
216	L	-	-1.32	-	-
217	R	-	6.71	-	-
218	Y	-	-0.07	-	-
219	T	-	1.23	-	-
220	N	-	0.55	-	-
221	G	-	0.62	-	-
222	P	-	0.09	-	-
223	P	-	-2.72	-	-
224	P	-	-5.49	-	-
225	L	-	5.92	-	-

Analysis of pair 4dxrA_4dxtA

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