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+E	1.0	1.0	1.0
+L	1.0	1.0	1.0
+G	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+S	1.0	1.0	1.0
+R	1.0	1.0	1.0
+D	1.0	1.0	1.0
+V	1.0	1.004	1.0
+L	1.0	3.729	1.193
+L	1.781	4.357	2.85
+A	1.372	1.986	2.505
+G	1.002	4.462	2.733
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+A	1.639	5.124	4.27
+E	2.831	4.932	4.394
+A	1.375	3.964	3.441
+D	2.191	3.906	3.301
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+A	4.679	7.267	5.862
+G	3.702	6.026	3.707
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+D	1.58	4.049	1.231
+A	1.392	4.329	1.191
+G	1.365	3.258	1.177
+M	1.465	2.757	1.424
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+D	1.001	1.264	1.125
+A	1.347	1.446	1.37
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+S	1.001	1.255	1.004
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+A	1.0	3.926	1.027
+T	2.099	5.442	2.439
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+Q	1.184	1.039	1.106
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+V	1.003	1.009	1.007
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+E	1.004	1.354	1.006
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+D	1.145	1.174	1.496
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+T	1.209	1.231	1.203
+N	1.651	1.541	1.724
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+I	1.074	1.128	1.002
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+A	1.0	1.0	1.0
+Q	1.0	1.0	1.0

atlas_1000_analysis/1o75_A/1o75_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	2.08	1.77	1.72
+0.2	2.36	2.26	2.38
+0.3	2.52	1.83	2.65
+0.4	2.23	1.86	3.2
+0.5	2.13	2.46	3.24
+0.6	2.66	2.57	2.96
+0.7	2.05	2.97	3.19
+0.8	3.29	3.11	3.26
+0.9	2.4	3.64	3.89
+1.0	2.56	3.25	3.99
+1.1	2.37	2.82	3.48
+1.2	3.15	3.33	4.29
+1.3	2.42	2.82	4.33
+1.4	2.27	3.08	4.24
+1.5	2.37	2.79	4.78
+1.6	2.48	3.35	4.38
+1.7	2.41	3.48	3.51
+1.8	2.33	3.3	4.33
+1.9	2.86	3.45	4.64
+2.0	2.74	3.52	3.76
+2.1	2.85	3.41	4.23
+2.2	2.86	3.6	4.39
+2.3	2.75	3.53	4.0
+2.4	3.41	3.56	3.27
+2.5	3.26	4.05	3.65
+2.6	3.45	3.57	4.92
+2.7	3.05	3.54	4.33
+2.8	2.78	3.39	3.82
+2.9	3.05	3.3	4.22
+3.0	3.36	3.62	4.17
+3.1	3.28	3.54	3.79
+3.2	3.36	3.78	4.57
+3.3	2.97	2.89	4.36
+3.4	3.42	2.66	4.57
+3.5	3.78	3.16	4.76
+3.6	3.56	3.01	3.6
+3.7	2.85	2.72	3.59
+3.8	2.82	2.7	3.35
+3.9	2.53	3.11	3.81
+4.0	2.87	2.45	4.19
+4.1	2.5	2.87	5.03
+4.2	2.69	3.28	4.64
+4.3	2.96	3.81	5.49
+4.4	3.51	2.73	4.56
+4.5	3.15	3.05	5.19
+4.6	2.65	2.78	5.83
+4.7	2.77	3.08	6.42
+4.8	2.83	3.17	5.42
+4.9	2.88	2.46	4.83
+5.0	2.25	2.76	5.21
+5.1	3.19	2.9	4.52
+5.2	2.87	3.19	4.8
+5.3	3.1	3.23	5.09
+5.4	2.71	2.49	5.48
+5.5	2.59	2.63	5.21
+5.6	3.1	2.12	5.55
+5.7	2.97	2.34	4.67
+5.8	3.16	3.19	4.21
+5.9	3.08	2.9	4.44
+6.0	2.45	3.22	4.37
+6.1	2.59	3.69	3.65
+6.2	2.78	3.27	4.03
+6.3	2.78	3.65	4.01
+6.4	3.05	3.45	4.29
+6.5	3.13	2.97	3.55
+6.6	2.98	3.57	3.71
+6.7	2.76	3.55	4.55
+6.8	2.62	3.37	4.31
+6.9	2.94	3.57	4.51
+7.0	3.36	3.48	3.84
+7.1	3.39	3.68	3.27
+7.2	3.57	3.17	3.41
+7.3	3.49	3.74	4.03
+7.4	3.22	3.36	4.46
+7.5	3.07	3.64	3.4
+7.6	3.28	4.19	3.81
+7.7	3.55	3.92	3.66
+7.8	3.39	3.69	3.75
+7.9	3.27	3.44	4.54
+8.0	3.23	4.1	4.59
+8.1	3.13	3.48	4.11
+8.2	2.64	3.8	3.6
+8.3	2.75	3.83	4.09
+8.4	2.65	3.38	3.8
+8.5	2.98	3.27	3.83
+8.6	2.97	3.6	4.17
+8.7	2.67	3.43	4.18
+8.8	3.16	3.46	4.31
+8.9	3.43	3.14	4.72
+9.0	3.54	2.93	3.76
+9.1	3.66	4.2	3.49
+9.2	3.6	3.82	4.19
+9.3	3.21	3.5	3.48
+9.4	3.36	4.31	3.5
+9.5	3.57	3.81	3.56
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atlas_1000_analysis/1o75_A/1o75_A_RMSF.tsv

@@ -0,0 +1,416 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+C	9.99	12.49	12.91
+G	8.65	10.65	11.0
+S	7.51	8.57	8.84
+S	5.45	7.19	6.52
+S	4.55	5.88	4.6
+H	3.12	3.92	3.59
+E	1.93	2.17	2.22
+T	1.57	1.61	1.63
+S	1.43	1.56	1.56
+Y	1.26	1.44	1.38
+G	1.13	1.4	1.36
+Y	0.95	1.25	1.3
+A	0.88	1.11	1.26
+T	0.74	0.99	1.24
+L	0.64	0.9	1.04
+S	0.63	0.9	0.91
+Y	0.59	0.83	0.83
+A	0.67	0.85	0.78
+D	0.65	0.83	0.72
+Y	0.57	0.7	0.66
+W	0.62	0.67	0.72
+A	0.78	0.78	0.83
+G	0.93	0.88	0.93
+E	0.85	0.78	0.87
+L	0.93	0.88	1.15
+G	1.11	1.09	1.38
+Q	1.05	1.19	1.61
+S	1.05	1.18	1.56
+R	0.89	1.02	1.0
+D	1.03	1.31	1.19
+V	1.09	1.48	1.58
+L	0.92	1.35	1.39
+L	1.02	1.72	1.43
+A	1.24	2.32	2.04
+G	1.42	3.3	2.9
+N	2.04	5.19	4.1
+A	3.04	5.5	4.73
+E	3.64	7.29	6.33
+A	3.42	7.88	7.83
+D	4.04	8.49	9.13
+R	5.34	9.41	10.2
+A	5.45	9.0	9.8
+G	4.63	8.09	7.86
+D	4.07	6.83	6.28
+L	3.01	5.19	4.89
+D	2.45	4.0	3.66
+A	1.93	3.01	2.38
+G	1.49	2.13	1.68
+M	1.16	1.36	1.45
+F	0.86	1.47	1.27
+D	1.08	2.01	1.91
+A	1.0	2.94	3.1
+V	1.19	3.48	3.26
+S	1.56	3.88	3.04
+R	1.96	3.06	2.4
+A	1.87	3.25	2.41
+T	2.7	2.85	2.41
+H	3.31	3.69	1.77
+G	4.41	3.6	2.59
+H	2.88	2.09	2.28
+G	1.48	1.81	1.95
+A	1.18	1.48	1.83
+F	1.16	1.34	1.94
+R	1.1	1.19	1.68
+Q	1.01	1.16	1.4
+Q	1.01	1.15	1.56
+F	0.87	1.28	1.53
+Q	0.79	1.29	1.16
+Y	0.79	1.3	1.28
+A	0.94	1.53	1.41
+V	1.17	1.38	1.46
+E	1.44	1.65	1.49
+V	1.71	1.8	1.57
+L	2.0	2.22	1.61
+G	2.28	2.46	1.8
+E	2.56	3.02	2.07
+K	2.79	3.24	2.35
+V	2.95	3.32	2.55
+L	3.32	3.93	2.98
+S	3.49	3.91	3.15
+K	3.48	3.66	3.07
+Q	3.87	3.98	3.41
+E	4.13	4.06	3.45
+T	4.31	4.53	3.72
+E	4.77	5.02	4.0
+D	4.99	5.62	4.13
+S	5.82	7.02	5.01
+R	6.09	7.22	5.3
+G	5.76	6.66	5.11
+R	5.15	5.34	4.05
+K	4.67	4.35	3.59
+K	4.03	3.83	3.12
+W	3.61	3.5	2.9
+E	3.5	3.82	3.0
+Y	3.18	3.6	2.8
+E	3.25	3.99	2.95
+T	3.0	3.81	2.67
+D	3.1	4.22	2.76
+P	3.32	4.7	2.66
+S	3.19	4.38	2.74
+V	3.36	3.87	2.5
+T	2.92	3.12	2.11
+K	2.46	2.73	1.92
+M	2.08	2.35	1.74
+V	1.82	2.1	1.81
+R	1.56	1.8	1.73
+A	1.44	1.52	1.82
+S	1.27	1.52	1.86
+A	1.3	1.54	1.99
+S	1.3	1.65	2.09
+F	1.23	1.52	2.16
+Q	1.55	1.84	2.67
+D	1.64	1.95	2.88
+L	1.77	2.06	2.94
+G	2.24	2.47	3.33
+E	2.77	3.03	3.83
+D	3.13	2.92	3.81
+G	2.52	2.38	3.24
+E	2.26	2.33	3.19
+I	1.67	1.76	2.67
+K	1.71	1.9	2.82
+F	1.58	1.73	2.53
+E	1.78	2.03	2.69
+A	1.82	2.1	2.54
+V	1.74	2.23	2.42
+E	2.09	2.78	2.65
+G	2.05	2.5	2.46
+A	1.72	2.02	2.16
+V	1.74	1.87	2.18
+A	1.61	1.65	2.18
+L	1.68	1.59	2.17
+A	1.99	1.86	2.56
+D	2.36	2.07	2.8
+R	2.9	2.29	2.71
+A	2.57	2.16	2.42
+S	2.56	2.26	2.14
+S	2.47	2.21	2.14
+F	2.39	2.11	2.16
+M	2.69	2.5	2.43
+V	2.85	2.79	2.52
+D	3.6	3.42	2.9
+S	3.53	3.57	3.02
+E	3.13	3.25	2.71
+E	2.82	2.81	2.47
+Y	2.54	2.6	2.14
+K	2.49	2.56	2.06
+I	2.23	2.27	1.82
+T	2.3	2.62	1.78
+N	2.01	2.31	1.61
+V	1.65	1.83	1.43
+K	1.35	1.74	1.24
+V	0.98	1.63	1.44
+H	0.88	1.86	1.63
+G	0.78	1.4	1.23
+M	0.62	0.94	1.22
+K	0.73	1.3	1.35
+F	0.9	1.46	1.14
+V	0.83	1.1	0.92
+P	0.89	1.13	1.0
+V	0.95	1.06	1.01
+A	1.16	1.16	1.15
+V	1.24	1.25	1.32
+P	1.52	1.47	1.6
+H	1.75	1.73	1.94
+E	1.79	1.78	2.08
+L	1.46	1.52	1.74
+K	1.42	1.58	1.79
+G	1.47	1.73	1.96
+I	1.32	1.53	1.77
+A	1.1	1.32	1.48
+K	1.2	1.52	1.75
+E	1.26	1.63	1.87
+K	1.11	1.4	1.58
+F	0.9	1.17	1.36
+H	1.01	1.36	1.6
+F	1.04	1.34	1.49
+V	1.2	1.54	1.63
+E	1.36	1.65	1.67
+D	1.42	1.77	1.71
+S	1.71	2.08	1.97
+R	1.62	2.05	1.88
+V	1.27	1.6	1.42
+T	1.39	1.65	1.46
+E	1.44	1.59	1.41
+N	1.45	1.67	1.3
+T	1.14	1.47	1.12
+N	0.98	1.34	0.98
+G	0.9	1.14	0.86
+L	0.92	1.04	0.86
+K	0.88	0.9	0.87
+T	1.1	1.0	1.01
+M	1.12	1.03	1.11
+L	1.38	1.19	1.34
+T	1.44	1.33	1.58
+E	1.32	1.38	1.53
+D	1.2	1.24	1.34
+S	1.06	1.02	1.07
+F	0.95	0.88	0.91
+S	1.04	0.88	0.92
+A	0.94	0.89	0.82
+R	0.88	0.92	0.75
+K	1.01	1.14	0.9
+V	1.57	1.66	1.08
+S	1.63	1.64	1.36
+S	2.56	2.29	2.07
+M	2.84	2.59	2.24
+E	3.3	3.52	2.56
+S	2.98	3.02	2.56
+P	3.25	3.97	3.18
+H	2.12	2.26	2.29
+D	1.87	1.72	1.49
+L	1.56	1.42	1.59
+V	1.53	1.45	1.76
+V	1.37	1.42	1.88
+D	1.47	1.62	2.24
+T	1.47	1.64	2.34
+V	1.34	1.47	2.2
+G	1.47	1.62	2.42
+T	1.36	1.56	2.36
+G	1.4	1.62	2.19
+Y	1.33	1.7	1.95
+H	1.61	1.81	1.82
+S	2.11	2.44	2.23
+R	2.88	3.13	3.06
+F	2.88	3.05	3.16
+G	2.6	2.16	2.45
+S	1.68	1.67	1.9
+D	1.33	1.5	1.63
+A	1.2	1.38	1.74
+E	1.14	1.32	1.83
+A	1.09	1.27	1.92
+S	1.18	1.34	1.96
+V	1.16	1.26	1.91
+M	1.31	1.42	2.08
+L	1.36	1.4	1.95
+K	1.6	1.57	2.1
+R	1.73	1.67	2.02
+A	1.9	1.79	2.0
+D	2.17	2.05	2.25
+G	2.05	1.99	2.38
+S	2.06	2.01	2.49
+E	1.91	1.91	2.56
+L	1.63	1.68	2.32
+S	1.71	1.75	2.48
+H	1.63	1.65	2.46
+R	1.67	1.57	2.37
+E	1.5	1.42	2.04
+F	1.31	1.3	1.94
+I	1.31	1.27	1.95
+D	1.28	1.22	1.79
+Y	1.1	1.11	1.56
+V	1.01	1.11	1.54
+M	1.07	1.19	1.54
+N	1.06	1.14	1.34
+F	1.01	1.04	1.24
+N	0.92	1.01	1.04
+T	0.82	0.83	1.03
+V	0.85	0.8	1.12
+R	0.83	0.78	1.09
+Y	0.88	0.89	1.36
+D	0.91	0.93	1.47
+Y	0.99	1.03	1.79
+Y	1.14	1.22	2.02
+G	1.25	1.35	2.36
+D	1.46	1.58	2.73
+D	1.51	1.58	2.66
+A	1.63	1.66	2.62
+S	1.66	1.69	2.55
+Y	1.42	1.49	2.2
+T	1.55	1.6	2.3
+N	1.39	1.48	2.28
+L	1.18	1.25	1.92
+M	1.15	1.21	1.98
+A	0.98	1.0	1.74
+S	0.86	0.86	1.4
+Y	0.78	0.81	1.31
+G	0.74	0.74	1.05
+T	0.76	0.76	1.09
+K	0.81	0.94	1.09
+H	0.85	1.28	1.23
+S	1.03	1.35	1.35
+A	1.04	1.2	1.47
+D	0.86	1.0	1.41
+S	0.89	0.98	1.5
+W	0.99	1.09	1.64
+W	1.16	1.21	1.84
+K	1.6	1.46	2.21
+T	2.18	1.6	2.68
+G	2.18	2.02	3.28
+R	1.8	2.5	2.94
+V	1.63	1.7	2.65
+P	1.4	1.49	2.16
+R	1.26	1.34	1.98
+I	1.11	1.17	1.75
+S	0.99	1.18	1.78
+C	0.88	1.11	1.65
+G	0.96	1.18	1.72
+I	0.94	1.07	1.79
+N	1.05	1.23	1.92
+Y	1.1	1.32	2.07
+G	1.23	1.82	2.23
+F	1.13	1.37	1.95
+D	1.18	1.26	1.82
+R	0.98	1.02	1.58
+F	0.94	1.03	1.79
+K	1.16	1.24	2.11
+G	1.15	1.22	2.28
+S	1.08	1.15	2.01
+G	1.14	1.28	2.35
+P	1.17	1.35	2.31
+G	1.2	1.35	2.51
+Y	1.18	1.28	2.24
+Y	1.05	1.1	1.91
+R	1.05	1.06	1.7
+L	0.98	0.98	1.49
+T	0.9	0.89	1.2
+L	0.91	0.89	1.17
+I	0.88	0.9	1.0
+A	0.93	1.0	1.07
+N	1.12	1.2	1.07
+G	1.23	1.34	1.2
+Y	1.16	1.2	1.19
+R	1.19	1.24	1.08
+D	1.03	1.02	1.09
+V	1.05	1.05	1.3
+V	1.06	1.08	1.41
+A	1.23	1.25	1.83
+D	1.27	1.34	2.06
+V	1.23	1.35	2.17
+R	1.23	1.4	2.26
+F	1.15	1.38	1.77
+L	1.29	1.52	1.59
+P	1.38	1.78	1.6
+K	1.54	1.8	1.49
+Y	1.68	1.74	1.39
+E	2.31	2.39	1.76
+G	2.64	2.38	1.96
+N	3.2	2.55	2.25
+I	3.14	2.25	2.43
+D	3.87	2.77	3.25
+I	3.81	2.96	3.66
+G	4.57	3.64	4.57
+L	4.55	4.04	4.97
+K	5.12	4.64	5.75
+G	5.14	5.17	6.31
+K	4.41	4.79	5.9
+V	4.16	4.17	5.25
+L	3.7	3.52	4.47
+T	3.95	3.21	4.26
+I	3.42	2.52	3.48
+G	3.98	2.69	3.46
+G	3.79	2.58	3.01
+A	3.14	2.3	2.73
+D	3.44	2.72	3.07
+A	3.45	2.84	3.34
+E	3.31	2.87	3.07
+T	2.49	2.18	2.34
+L	2.18	2.04	2.5
+M	2.47	2.47	2.69
+D	2.15	2.44	2.43
+A	1.61	1.87	2.23
+A	1.67	2.1	2.6
+V	1.92	2.41	2.96
+D	2.53	3.01	3.37
+V	3.34	3.61	4.08
+F	4.22	4.2	4.63
+A	5.26	5.07	5.75
+D	6.18	5.73	6.28
+G	5.74	5.32	5.66
+Q	5.23	5.32	5.58
+P	4.37	4.77	5.08
+K	4.27	4.83	5.1
+L	3.76	4.65	5.4
+V	3.9	5.3	4.01
+S	3.74	4.89	3.52
+D	3.24	4.2	3.54
+Q	3.3	3.78	3.46
+A	2.62	2.99	3.13
+V	2.58	2.67	3.01
+S	2.99	3.31	3.38
+L	3.41	3.73	3.69
+G	4.01	3.87	4.28
+Q	4.01	3.71	4.66
+N	3.41	3.56	4.37
+V	3.67	4.17	5.06
+L	3.43	4.3	5.07
+S	3.65	5.0	5.68
+A	4.12	5.25	6.46
+D	4.69	5.79	7.13
+F	5.03	5.54	6.66
+T	5.92	6.16	7.11
+P	6.36	6.12	7.12
+G	6.75	6.15	6.9
+T	6.24	5.87	6.5
+E	5.74	5.21	5.63
+Y	4.88	4.51	5.03
+T	4.28	3.86	4.17
+V	3.3	3.1	3.51
+E	2.5	2.46	2.81
+V	1.76	1.83	2.26
+R	1.32	1.58	1.94
+F	1.2	1.4	1.61
+K	1.61	1.78	1.73
+E	1.61	1.79	1.66
+F	1.2	1.42	1.34
+G	1.31	1.42	1.52
+S	1.57	1.56	1.78
+V	2.07	1.88	2.0
+R	3.1	2.67	2.74
+A	3.91	3.24	3.3
+K	4.74	4.01	4.06
+V	4.85	4.14	4.54
+V	5.61	4.87	5.46
+A	5.45	5.01	5.93
+Q	6.05	5.38	6.43

atlas_1000_analysis/1o75_A/1o75_A_contacts.tsv

@@ -0,0 +1,416 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+C	-	-	-	-	-	-	-	-
+G	-	-	-	-	-	-	-	-
+S	-	-	-	-	-	-	-	-
+S	-	-	-	-	-	-	-	-
+S	-	-	-	-	-	-	-	-
+H	-	-	-	-	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	-	-	-	-	-	-	-	-
+N	-	-	-	-	-	-	-	-
+A	-	-	-	-	-	-	-	-
+E	-	-	-	-	-	-	-	-
+A	-	-	-	-	-	-	-	-
+D	-	-	-	-	-	-	-	-
+R	-	-	-	-	-	-	-	-
+A	-	-	-	-	-	-	-	-
+G	-	-	-	-	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
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+S	7	0	0	0	B:THR,219;B:TYR,221;B:LEU,332;B:ARG,401;B:PHE,402;B:LYS,403;B:PHE,405	-	-	-
+R	4	0	0	0	B:GLY,218;B:THR,219;B:GLY,220;B:ARG,401	-	-	-
+G	3	0	0	0	B:VAL,217;B:GLY,218;B:THR,219	-	-	-
+R	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
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+D	3	0	0	0	B:GLY,240;B:SER,241;B:GLU,242	-	-	-
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+G	5	0	0	0	B:GLU,85;B:ASP,86;B:SER,87;B:ARG,88;B:GLY,89	-	-	-
+T	1	0	0	0	B:SER,87	-	-	-
+G	2	0	0	0	B:ASP,86;B:SER,87	-	-	-
+Y	1	0	0	0	B:SER,87	-	-	-
+H	1	0	0	0	B:PRO,371	-	-	-
+S	1	0	0	0	B:PRO,371	-	-	-
+R	1	0	0	0	B:PRO,371	-	-	-
+F	3	0	0	0	B:PRO,371;B:LYS,372;B:LEU,373	-	-	-
+G	0	0	0	0	-	-	-	-
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+D	0	0	0	0	-	-	-	-
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+E	0	1	0	0	-	A:XE,1415	-	-
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+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
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+D	0	0	0	0	-	-	-	-
+G	1	0	0	0	B:ASP,117	-	-	-
+S	2	0	0	0	B:GLU,116;B:ASP,117	-	-	-
+E	4	0	0	0	B:GLU,116;B:ASP,117;B:GLY,118;B:ARG,290	-	-	-
+L	1	0	0	0	B:ARG,290	-	-	-
+S	1	0	0	0	B:ARG,290	-	-	-
+H	2	0	0	0	B:GLU,242;B:ARG,290	-	-	-
+R	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
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+W	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+K	0	1	0	0	-	C:PDX,1	-	-
+T	0	1	0	0	-	C:PDX,1	-	-
+G	0	1	0	0	-	C:PDX,1	-	-
+R	1	1	0	0	B:ARG,290	C:PDX,1	-	-
+V	1	1	0	0	B:ARG,290	C:PDX,1	-	-
+P	1	0	0	0	B:ARG,290	-	-	-
+R	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
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+C	0	1	0	0	-	A:XE,1415	-	-
+G	0	1	0	0	-	A:XE,1415	-	-
+I	0	1	0	0	-	A:XE,1415	-	-
+N	0	0	0	0	-	-	-	-
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+F	0	0	0	0	-	-	-	-
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+M	0	0	0	0	-	-	-	-
+D	1	0	0	0	B:GLN,82	-	-	-
+A	2	0	0	0	B:GLN,82;B:GLU,94	-	-	-
+A	2	0	0	0	B:GLN,82;B:GLU,94	-	-	-
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+D	0	0	0	0	-	-	-	-
+G	1	0	0	0	B:PHE,225	-	-	-
+Q	2	0	0	0	B:GLY,43;B:PHE,225	-	-	-
+P	1	0	0	0	B:PHE,225	-	-	-
+K	0	0	0	0	-	-	-	-
+L	1	0	0	0	B:ALA,42	-	-	-
+V	0	0	0	0	-	-	-	-
+S	1	0	0	0	B:LYS,146	-	-	-
+D	5	0	0	0	B:LYS,92;B:TRP,93;B:GLU,94;B:TYR,95;B:LYS,146	-	-	-
+Q	3	0	0	0	B:GLU,94;B:TYR,95;B:LYS,146	-	-	-
+A	4	0	0	0	B:GLN,82;B:GLU,94;B:TYR,95;B:GLU,96	-	-	-
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+L	0	0	0	0	-	-	-	-
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+N	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+L	1	0	0	0	B:PRO,99	-	-	-
+S	2	0	0	0	B:GLU,76;B:PRO,99	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
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+V	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
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+R	0	0	0	0	-	-	-	-
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+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Q	-	-	-	-	-	-	-	-

atlas_1000_analysis/1o75_A/1o75_A_corresp.tsv

@@ -0,0 +1,416 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+C	-	1	1	1	1	0	0	0	0
+G	-	2	2	2	1	0	0	0	0
+S	-	3	3	3	1	0	0	0	0
+S	-	4	4	4	1	0	0	0	0
+S	-	5	5	5	1	0	0	0	0
+H	-	6	6	6	1	0	0	0	0
+E	E	7	7	7	0	0	0	0	0
+T	T	8	8	8	0	0	0	0	0
+S	S	9	9	9	0	0	0	0	0
+Y	Y	10	10	10	0	0	0	0	0
+G	G	11	11	11	0	0	0	0	0
+Y	Y	12	12	12	0	0	0	0	0
+A	A	13	13	13	0	0	0	0	0
+T	T	14	14	14	0	0	0	0	0
+L	L	15	15	15	0	0	0	0	0
+S	S	16	16	16	0	0	0	0	0
+Y	Y	17	17	17	0	0	0	0	0
+A	A	18	18	18	0	0	0	0	0
+D	D	19	19	19	0	0	0	0	0
+Y	Y	20	20	20	0	0	0	0	0
+W	W	21	21	21	0	0	0	0	0
+A	A	22	22	22	0	0	0	0	0
+G	G	23	23	23	0	0	0	0	0
+E	E	24	24	24	0	0	0	0	0
+L	L	25	25	25	0	0	0	0	0
+G	G	26	26	26	0	0	0	0	0
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+A	A	414	414	414	0	0	0	0	0
+Q	-	415	415	415	1	0	0	0	0

atlas_1000_analysis/1o75_A/1o75_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	24.53	24.61	24.73
+0.2	25.15	24.75	25.23
+0.3	25.6	24.68	25.5
+0.4	25.42	24.81	25.48
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+0.7	25.33	25.42	25.66
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+1.0	24.59	25.66	25.31
+1.1	25.0	25.64	25.2
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+1.7	24.43	25.9	25.77
+1.8	24.59	25.61	26.14
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+7.9	24.1	25.13	25.98
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+88.2	23.66	24.3	23.58
+88.3	23.6	24.21	23.74
+88.4	23.54	24.13	23.48
+88.5	23.68	23.82	23.62
+88.6	23.69	24.09	23.53
+88.7	23.65	24.14	23.52
+88.8	23.73	24.31	23.49
+88.9	23.57	24.34	23.4
+89.0	23.71	24.45	23.64
+89.1	23.69	24.32	23.57
+89.2	23.54	24.36	23.52
+89.3	23.57	24.47	23.52
+89.4	23.68	24.48	23.75
+89.5	23.51	24.31	23.58
+89.6	23.48	24.46	23.73
+89.7	23.66	24.7	23.59
+89.8	23.42	24.95	23.68
+89.9	23.6	25.16	23.85
+90.0	23.64	25.16	23.66
+90.1	23.51	24.94	23.62
+90.2	23.72	25.35	23.53
+90.3	23.67	25.37	23.67
+90.4	23.65	25.25	23.68
+90.5	23.61	25.38	23.72
+90.6	23.64	24.94	23.71
+90.7	23.6	25.29	23.68
+90.8	23.63	25.06	23.56
+90.9	23.69	25.54	23.57
+91.0	23.61	25.5	23.51
+91.1	23.75	25.07	23.65
+91.2	23.67	24.5	23.6
+91.3	23.68	24.25	23.47
+91.4	23.68	24.62	23.4
+91.5	23.52	24.54	23.36
+91.6	23.7	24.79	23.35
+91.7	23.77	25.15	23.49
+91.8	23.68	25.25	23.51
+91.9	23.8	24.99	23.55
+92.0	23.82	24.9	23.58
+92.1	23.58	25.16	23.71
+92.2	23.79	25.29	23.55
+92.3	23.65	24.88	23.55
+92.4	23.71	25.28	23.66
+92.5	23.56	24.65	23.76
+92.6	23.5	24.98	23.7
+92.7	23.68	24.94	23.55
+92.8	23.67	25.02	23.47
+92.9	23.69	25.15	23.53
+93.0	23.74	24.94	23.67
+93.1	23.69	24.74	23.37
+93.2	23.72	24.85	23.52
+93.3	23.62	24.8	23.49
+93.4	23.5	25.14	23.37
+93.5	23.6	25.24	23.53
+93.6	23.6	25.0	23.36
+93.7	23.52	24.99	23.65
+93.8	23.71	25.01	23.54
+93.9	23.64	25.25	23.49
+94.0	23.5	24.79	23.47
+94.1	23.48	24.68	23.48
+94.2	23.67	24.5	23.41
+94.3	23.56	24.51	23.42
+94.4	23.52	24.79	23.44
+94.5	23.58	24.67	23.36
+94.6	23.44	24.63	23.52
+94.7	23.57	24.45	23.64
+94.8	23.68	24.48	23.6
+94.9	23.46	24.59	23.75
+95.0	23.67	24.61	23.63
+95.1	23.7	24.57	23.83
+95.2	23.69	24.7	23.67
+95.3	23.54	24.61	23.58
+95.4	23.41	24.47	23.56
+95.5	23.44	24.57	23.87
+95.6	23.36	24.59	23.67
+95.7	23.45	24.35	23.71
+95.8	23.35	24.27	23.55
+95.9	23.58	24.61	23.52
+96.0	23.56	24.47	23.65
+96.1	23.76	24.49	23.51
+96.2	23.6	24.35	23.53
+96.3	23.58	24.48	23.53
+96.4	23.48	24.62	23.52
+96.5	23.47	24.77	23.71
+96.6	23.46	24.83	23.69
+96.7	23.55	24.55	23.78
+96.8	23.5	24.45	23.73
+96.9	23.64	24.85	23.69
+97.0	23.48	25.02	23.6
+97.1	23.42	24.96	23.47
+97.2	23.51	24.71	23.55
+97.3	23.56	24.55	23.49
+97.4	23.52	24.67	23.61
+97.5	23.49	24.59	23.48
+97.6	23.56	24.44	23.46
+97.7	23.54	24.71	23.6
+97.8	23.65	24.97	23.8
+97.9	23.57	24.8	23.63
+98.0	23.6	24.93	23.39
+98.1	23.76	24.73	23.81
+98.2	23.62	24.51	23.73
+98.3	23.64	24.66	23.49
+98.4	23.68	24.44	23.55
+98.5	23.58	24.46	23.48
+98.6	23.6	24.44	23.69
+98.7	23.55	24.47	23.67
+98.8	23.43	24.81	23.6
+98.9	23.4	24.5	23.46
+99.0	23.43	24.8	23.36
+99.1	23.53	24.89	23.56
+99.2	23.47	24.71	23.49
+99.3	23.2	24.79	23.46
+99.4	23.56	24.75	23.63
+99.5	23.49	24.66	23.64
+99.6	23.55	24.65	23.7
+99.7	23.52	24.55	23.56
+99.8	23.76	24.19	23.59
+99.9	23.93	24.35	23.45
+100.0	23.8	24.48	23.49

atlas_1000_analysis/1o75_A/1o75_A_pLDDT.tsv

@@ -0,0 +1,416 @@
+seq	pLDDT
+C	35.4
+G	37.19
+S	40.12
+S	40.79
+S	46.01
+H	52.6
+E	83.38
+T	95.45
+S	97.57
+Y	98.25
+G	98.18
+Y	98.5
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+T	98.31
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+W	98.47
+A	98.04
+G	97.98
+E	98.39
+L	97.48
+G	96.73
+Q	94.92
+S	94.32
+R	92.86
+D	90.91
+V	89.6
+L	90.75
+L	86.08
+A	68.91
+G	56.69
+N	53.89
+A	51.63
+E	52.43
+A	57.32
+D	54.17
+R	48.91
+A	50.79
+G	57.9
+D	58.9
+L	56.82
+D	68.02
+A	69.45
+G	71.3
+M	84.42
+F	86.28
+D	79.24
+A	76.55
+V	74.18
+S	73.91
+R	70.82
+A	67.16
+T	71.88
+H	65.05
+G	68.75
+H	74.58
+G	83.03
+A	89.8
+F	93.13
+R	92.64
+Q	95.15
+Q	96.7
+F	97.1
+Q	97.75
+Y	97.83
+A	96.84
+V	95.84
+E	94.59
+V	93.84
+L	93.66
+G	94.68
+E	96.55
+K	98.18
+V	98.12
+L	97.38
+S	96.34
+K	96.31
+Q	94.53
+E	93.27
+T	88.95
+E	86.8
+D	72.17
+S	69.73
+R	67.68
+G	74.55
+R	73.72
+K	83.39
+K	85.23
+W	88.38
+E	90.66
+Y	92.7
+E	96.8
+T	96.77
+D	96.81
+P	92.61
+S	95.37
+V	97.42
+T	95.75
+K	97.56
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+V	96.44
+R	96.18
+A	96.73
+S	97.2
+A	97.16
+S	96.48
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+Q	95.22
+D	93.98
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+G	90.29
+E	89.88
+D	88.42
+G	86.44
+E	90.22
+I	93.74
+K	96.26
+F	97.6
+E	97.06
+A	95.17
+V	93.1
+E	90.33
+G	89.5
+A	95.05
+V	96.9
+A	97.47
+L	96.14
+A	93.03
+D	89.82
+R	86.8
+A	91.45
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+S	95.9
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+D	94.95
+S	95.63
+E	97.79
+E	98.23
+Y	97.71
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+N	88.29
+V	88.5
+K	91.07
+V	92.47
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+M	98.57
+K	97.76
+F	98.26
+V	98.77
+P	98.51
+V	98.79
+A	98.59
+V	98.62
+P	97.92
+H	96.15
+E	96.09
+L	97.92
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+G	97.25
+I	97.64
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+K	96.6
+E	95.47
+K	96.01
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+N	94.88
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+N	96.98
+G	97.66
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+F	98.74
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+A	98.66
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+S	89.56
+S	76.8
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+E	74.52
+S	78.76
+P	73.64
+H	81.69
+D	86.56
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+V	96.07
+D	94.83
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+G	92.46
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+G	89.07
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+H	71.55
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+F	68.34
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+A	95.28
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+I	95.89
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+F	86.32
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atlas_1000_analysis/1o75_A/README.txt

@@ -0,0 +1,40 @@
+These trajectories and corresponding analysis were downloaded from the ATLAS database (https://www.dsimb.inserm.fr/ATLAS).
+
+ATLAS gathers standardized molecular dynamics simulations of protein structures accompanied by their analysis in the form of interactive diagrams and trajectory visualization. All the raw trajectories as well as the results of analysis are available for download.
+
+
+ • ARCHIVE CONTENT •
+Protein structure and trajectory files:
+     - PDB_Name.pdb: Protein structure in PDB format used to launch the molecular dynamics (after energy minimisation and equilibrations).
+     - PDB_Name_corresp.tsv: Correspondence between the author residue number (PDB file / CIF file) and the new numbering (starting from 1).
+     - PDB_Name_R{1,2,3}.tpr: File containing the starting structure of the simulation, the molecular topology and all the simulation parameters.
+     - PDB_Name_R{1,2,3}.xtc: MD trajectory without solvent molecules. Each trajectory is of 100 ns with frames saved every 100 ps (1,000 frames in total).
+
+Results of MD simulation analysis:
+     - PDB_Name_Bfactor.tsv: Experimental B-factor values of the initial PDB structure (in Ų).
+     - PDB_Name_RMSF.tsv: RMSF values for the 3 MD replicates (in Å).
+     - PDB_Name_Neq.tsv: Local deformability index Neq for the 3 MD replicates.
+     - PDB_Name_RMSD.tsv: RMSD values for the 3 MD replicates (in Å / ns).
+     - PDB_Name_gyr.tsv: Gyration radius values for the 3 MD replicates (in Å / ns).
+     - PDB_Name_contacts.tsv: Residue-level interactions co-crystallized with the protein of interest (chain, ligands, ions and nucleotides within 6 Å threshold of the α-carbon of the residue).
+     - PDB_Name_pLDDT.tsv: AlphaFold2 pLDDT. pLDDT is the per-residue prediction confidence metric, not a flexibility measurement.
+
+See the ATLAS about page (https://www.dsimb.inserm.fr/ATLAS/about.html) for details.
+
+ • MOLECULAR DYNAMICS PARAMETERS •
+Download the ATLAS GROMACS molecular dynamics parameters (.mdp) and force-field files (CHARMM36m) with https://www.dsimb.inserm.fr/ATLAS/data/download/ATLAS_parameters.zip or using the REST API with `curl -X 'GET' 'https://www.dsimb.inserm.fr/ATLAS/api/MD_parameters' -o MD_parameters.zip`
+
+
+ • LICENSE •
+The ATLAS database is released under a Creative Commons Attribution-NonCommercial 4.0 International license (CC-BY-NC). This license is one of the Creative Commons licenses and allows users to share and adapt the dataset if they give credit to the copyright holder and do not use the dataset for any commercial purposes. See https://creativecommons.org/licenses/by-nc/4.0/ for details.
+Please contact us for commercial use.
+
+
+ • CONTACTS •
+For scientific collaboration, please contact:
+      Tatiana GALOCHKINA, Associate Professor, Université Paris Cité
+      tatiana.galochkina (at) u-paris.fr
+  or
+      Jean-Christophe GELLY, Professor, Université Paris Cité
+      jean-christophe.gelly (at) u-paris.fr 
+

atlas_1000_analysis/1o75_A/extract.done

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atlas_1000_analysis/1ocy_A/1ocy_A_R1.tpr

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atlas_1000_analysis/1ql0_B/1ql0_B_Neq.tsv

@@ -0,0 +1,242 @@
+seq	Neq_R1	Neq_R2	Neq_R3
+S	1.0	1.0	1.0
+I	1.0	1.0	1.0
+D	1.342	1.604	2.108
+N	1.028	1.467	1.562
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+C	1.033	1.021	1.169
+P	1.049	1.005	1.019
+T	1.951	1.002	1.49
+G	3.647	1.004	1.723
+G	3.978	1.961	2.664
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+S	3.022	2.01	2.504
+K	2.084	1.927	2.209
+V	1.37	1.562	1.553
+S	1.003	1.001	1.23
+I	1.004	1.003	1.003
+V	1.004	1.0	1.008
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+H	1.012	1.464	1.0
+A	1.033	1.017	1.036
+Y	1.042	1.385	1.036
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+A	1.0	1.0	1.001
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+I	1.004	1.006	1.003
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+K	1.0	1.001	1.001
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+T	1.526	1.787	2.086
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+A	2.142	1.897	1.171
+S	1.997	1.892	1.231
+G	2.015	3.003	1.957
+K	1.981	2.913	1.939
+T	2.299	3.309	2.008
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+N	1.003	1.01	1.002
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+K	1.006	1.007	1.001
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+D	1.0	1.0	1.0
+P	1.0	1.001	1.0
+A	1.128	1.114	1.388
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+P	1.0	1.0	1.002
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+A	1.0	1.0	1.0
+D	1.045	1.0	1.002
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+G	2.135	1.955	2.929
+A	1.003	1.0	1.001
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+H	1.0	1.0	1.0
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+L	1.0	1.0	1.0
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+I	1.0	1.0	1.0
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+G	2.04	1.892	1.348
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+L	1.412	1.012	1.077
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+G	1.893	1.38	1.732
+T	3.156	2.332	2.345
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+K	1.206	1.032	1.043
+A	1.0	1.0	1.0
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+I	1.0	1.0	1.0
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+A	1.013	1.004	1.005
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+F	1.0	1.0	1.0
+I	1.01	1.009	1.005
+N	1.021	1.027	1.027
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+P	1.074	1.083	1.06
+A	1.0	1.0	1.0
+V	4.185	3.862	4.306
+N	1.118	1.215	1.077
+H	1.0	1.0	1.001
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+A	1.0	1.0	1.0
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+D	1.0	1.001	1.0
+Q	1.309	1.667	1.507
+N	1.329	1.709	1.398
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+P	1.0	1.002	1.0
+K	1.055	1.073	1.022
+G	1.673	1.926	1.635
+A	1.126	1.101	1.111
+D	1.025	1.101	1.024
+F	1.0	1.034	1.004
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+F	1.958	1.954	2.036
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+I	1.174	1.185	1.161
+I	1.003	1.0	1.013
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+D	1.002	1.001	1.0
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+A	1.037	1.007	1.0
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+L	1.003	1.0	1.0
+K	1.011	1.002	1.0
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+K	1.372	1.496	1.222
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+L	1.071	1.104	1.098
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+G	1.034	1.004	1.107
+C	1.109	1.155	1.198
+K	1.0	1.0	1.0
+N	1.0	1.0	1.0

atlas_1000_analysis/1ql0_B/1ql0_B_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	0.78	0.74	0.71
+0.2	0.7	0.7	0.89
+0.3	0.67	0.76	0.82
+0.4	0.71	0.86	0.82
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+0.7	0.74	0.81	0.87
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+0.9	0.84	0.71	0.78
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+2.4	0.7	0.95	0.95
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+3.8	0.81	0.82	1.01
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+6.9	0.94	0.89	1.06
+7.0	1.0	0.9	0.98
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+7.2	0.84	0.99	0.98
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+7.4	0.78	0.99	1.03
+7.5	0.75	0.88	1.12
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+7.8	0.85	0.92	1.05
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+8.2	0.85	1.0	1.03
+8.3	0.78	0.98	1.01
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+14.9	0.97	0.87	0.96
+15.0	0.96	0.88	0.96
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+15.8	0.95	1.02	1.06
+15.9	1.0	0.98	0.96
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+16.2	0.9	0.97	0.92
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+16.4	1.11	0.96	0.98
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+17.1	0.93	0.91	1.01
+17.2	1.03	0.88	0.97
+17.3	1.04	0.91	1.05
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+62.9	1.03	1.01	1.04
+63.0	0.98	0.96	1.1
+63.1	0.84	1.06	1.13
+63.2	0.98	1.03	1.15
+63.3	0.91	1.13	1.15
+63.4	0.83	1.05	1.05
+63.5	1.07	1.06	1.14
+63.6	0.9	1.11	1.13
+63.7	0.91	1.12	1.13
+63.8	0.91	1.1	1.14
+63.9	0.99	1.0	1.15
+64.0	0.98	0.99	1.08
+64.1	0.92	1.1	0.98
+64.2	1.01	1.03	1.01
+64.3	0.99	1.2	1.13
+64.4	1.04	1.08	1.11
+64.5	0.94	1.06	1.14
+64.6	0.89	1.06	1.14
+64.7	1.06	0.98	1.04
+64.8	0.93	0.96	1.03
+64.9	0.84	1.05	1.14
+65.0	0.93	1.01	1.04
+65.1	1.06	1.13	1.14
+65.2	0.92	1.13	1.13
+65.3	1.06	0.99	1.1
+65.4	1.02	1.1	1.09
+65.5	0.91	1.1	1.16
+65.6	0.97	1.1	1.14
+65.7	0.92	1.08	1.03
+65.8	0.98	1.04	1.05
+65.9	1.04	1.08	1.12
+66.0	1.02	0.99	1.1
+66.1	1.02	0.98	1.05
+66.2	0.99	1.04	1.04
+66.3	1.08	0.97	1.0
+66.4	1.15	0.93	1.15
+66.5	1.13	0.97	1.05
+66.6	1.11	1.03	1.07
+66.7	0.96	1.1	1.04
+66.8	0.93	1.23	1.08
+66.9	0.89	1.17	1.14
+67.0	0.89	1.24	1.15
+67.1	0.95	1.14	1.14
+67.2	0.9	1.17	1.11
+67.3	0.88	1.12	1.12
+67.4	0.92	1.02	1.15
+67.5	1.01	1.1	1.23
+67.6	1.07	0.96	1.15
+67.7	0.97	0.94	1.14
+67.8	1.06	1.02	1.04
+67.9	1.02	1.05	1.04
+68.0	0.91	1.05	1.19
+68.1	0.92	1.09	1.23
+68.2	1.04	1.0	1.14
+68.3	0.97	1.05	1.11
+68.4	0.95	1.09	1.22
+68.5	0.95	1.06	1.18
+68.6	0.98	1.15	1.29
+68.7	1.01	1.06	1.29
+68.8	1.04	1.19	1.2
+68.9	1.03	1.22	1.21
+69.0	0.96	1.27	1.23
+69.1	1.0	1.2	1.01
+69.2	1.0	1.08	1.07
+69.3	0.96	1.05	1.04
+69.4	0.99	1.03	1.28
+69.5	1.04	1.04	1.17
+69.6	0.92	1.16	1.17
+69.7	0.89	1.05	1.17
+69.8	1.06	1.0	1.21
+69.9	1.04	0.99	1.23
+70.0	1.09	0.96	1.19
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+70.2	1.06	1.06	1.36
+70.3	1.05	1.09	1.29
+70.4	0.98	1.07	1.23
+70.5	1.02	1.11	1.35
+70.6	1.02	1.09	1.33
+70.7	0.94	1.08	1.17
+70.8	1.11	1.05	1.2
+70.9	1.05	1.07	1.31
+71.0	0.96	1.01	1.12
+71.1	1.0	1.14	1.37
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+71.4	0.94	1.09	1.29
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+71.7	1.0	0.85	1.42
+71.8	1.02	1.01	1.29
+71.9	0.92	1.08	1.39
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+72.6	0.97	1.04	1.29
+72.7	0.98	1.08	1.35
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+73.4	1.03	0.96	1.36
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+73.7	0.99	1.11	1.31
+73.8	0.96	0.97	1.16
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+74.1	1.04	1.09	1.29
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+74.4	1.09	1.23	1.18
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+74.7	1.07	1.17	1.29
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+74.9	1.0	1.12	1.26
+75.0	0.93	1.14	1.31
+75.1	0.94	1.19	1.17
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+75.4	0.96	1.14	1.27
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+75.7	0.95	1.05	1.15
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+75.9	0.99	1.1	1.31
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+76.3	1.08	1.07	1.29
+76.4	0.94	1.33	1.19
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+76.6	0.92	1.23	1.18
+76.7	0.95	1.14	1.34
+76.8	0.86	1.16	1.33
+76.9	0.89	1.16	1.24
+77.0	0.91	1.25	1.22
+77.1	0.89	1.15	1.29
+77.2	0.99	1.15	1.18
+77.3	0.97	1.18	1.28
+77.4	0.94	1.2	1.25
+77.5	0.93	1.09	1.34
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+77.7	1.02	1.19	1.23
+77.8	0.95	1.16	1.25
+77.9	1.02	1.24	1.24
+78.0	0.99	1.26	1.21
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+78.2	0.97	1.21	1.23
+78.3	1.02	1.24	1.18
+78.4	1.07	1.25	1.2
+78.5	0.91	1.26	1.18
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+78.7	1.01	1.2	1.18
+78.8	0.96	1.22	1.2
+78.9	0.99	1.28	1.16
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+79.2	1.02	1.17	1.03
+79.3	0.98	1.11	1.14
+79.4	0.87	1.17	1.24
+79.5	0.91	1.12	1.34
+79.6	0.91	1.24	1.23
+79.7	1.02	1.14	1.08
+79.8	0.91	1.08	1.1
+79.9	0.99	1.04	1.21
+80.0	1.04	1.11	1.15
+80.1	0.92	1.12	1.12
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+80.3	1.0	1.05	1.18
+80.4	1.02	1.03	1.18
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+80.6	1.0	1.18	0.99
+80.7	0.96	1.06	1.06
+80.8	1.03	1.15	1.09
+80.9	0.99	1.11	1.09
+81.0	0.97	1.16	1.17
+81.1	0.93	1.11	1.22
+81.2	1.03	1.24	1.17
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+81.7	1.11	1.06	1.26
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+81.9	1.16	1.19	1.26
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+82.2	1.21	1.06	1.14
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+82.4	1.04	0.98	1.13
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+82.7	1.07	1.24	1.07
+82.8	1.01	1.24	1.13
+82.9	1.05	1.13	1.21
+83.0	1.18	1.06	1.19
+83.1	1.1	1.08	1.17
+83.2	1.17	0.99	1.15
+83.3	1.16	1.19	1.19
+83.4	1.09	1.25	1.17
+83.5	1.14	1.2	1.17
+83.6	1.16	1.18	1.1
+83.7	1.14	1.08	1.14
+83.8	0.99	1.08	1.16
+83.9	1.08	1.28	1.14
+84.0	1.14	1.15	1.1
+84.1	1.07	1.16	1.13
+84.2	1.06	1.27	1.09
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+84.4	1.18	1.09	1.2
+84.5	1.07	1.19	1.12
+84.6	1.1	1.33	1.17
+84.7	1.12	1.05	1.25
+84.8	1.18	1.31	1.21
+84.9	1.27	1.25	1.22
+85.0	1.24	0.98	1.14
+85.1	1.16	1.18	1.11
+85.2	1.21	1.13	1.47
+85.3	1.23	1.07	1.26
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+85.5	1.2	1.19	1.26
+85.6	1.28	1.22	1.39
+85.7	1.3	1.07	1.31
+85.8	1.2	1.09	1.35
+85.9	1.19	1.32	1.34
+86.0	1.16	1.17	1.36
+86.1	1.18	1.24	1.38
+86.2	1.31	1.22	1.38
+86.3	1.29	1.23	1.32
+86.4	1.22	1.16	1.34
+86.5	1.19	1.09	1.24
+86.6	1.32	1.14	1.34
+86.7	1.06	1.2	1.35
+86.8	1.01	1.13	1.43
+86.9	1.08	1.11	1.39
+87.0	1.08	1.05	1.28
+87.1	1.04	1.11	1.33
+87.2	1.11	1.26	1.34
+87.3	1.07	1.08	1.39
+87.4	1.07	1.19	1.27
+87.5	1.18	1.07	1.34
+87.6	1.12	1.04	1.3
+87.7	1.1	1.11	1.36
+87.8	1.07	1.05	1.33
+87.9	1.2	1.08	1.43
+88.0	1.25	1.08	1.39
+88.1	1.18	1.15	1.44
+88.2	1.23	1.14	1.49
+88.3	1.17	1.07	1.44
+88.4	1.34	1.09	1.42
+88.5	1.21	1.26	1.47
+88.6	1.18	1.12	1.34
+88.7	1.28	1.2	1.46
+88.8	1.32	1.13	1.5
+88.9	1.15	1.15	1.44
+89.0	1.19	1.11	1.34
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+89.2	1.22	1.07	1.35
+89.3	1.31	1.08	1.39
+89.4	1.17	1.15	1.4
+89.5	1.3	1.11	1.37
+89.6	1.32	1.17	1.33
+89.7	1.26	1.16	1.37
+89.8	1.27	1.1	1.29
+89.9	1.29	1.07	1.33
+90.0	1.26	1.03	1.31
+90.1	1.36	0.99	1.31
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+90.3	1.41	1.09	1.46
+90.4	1.34	1.05	1.28
+90.5	1.52	1.01	1.38
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+90.7	1.44	1.04	1.3
+90.8	1.4	0.97	1.38
+90.9	1.4	1.02	1.33
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+91.3	1.35	0.99	1.34
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+91.8	1.37	1.06	1.34
+91.9	1.31	1.02	1.37
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+92.2	1.41	1.09	1.34
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+92.4	1.32	1.15	1.54
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+92.7	1.37	0.98	1.48
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+92.9	1.29	1.09	1.46
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+95.0	1.22	1.01	1.42
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+95.9	1.11	0.98	1.41
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+96.4	0.99	1.07	1.49
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+96.9	0.98	1.03	1.31
+97.0	1.1	1.01	1.33
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+98.2	1.09	1.15	1.46
+98.3	1.16	1.13	1.44
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+98.5	1.2	1.02	1.41
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+98.7	1.23	0.91	1.51
+98.8	1.04	0.97	1.45
+98.9	1.23	1.1	1.52
+99.0	1.13	0.98	1.56
+99.1	1.13	0.85	1.5
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+99.6	0.91	0.96	1.35
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+99.8	0.93	1.0	1.44
+99.9	1.05	0.99	1.37
+100.0	1.0	1.04	1.36

atlas_1000_analysis/1ql0_B/1ql0_B_RMSF.tsv

@@ -0,0 +1,242 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+S	2.23	2.9	3.52
+I	1.26	1.44	1.4
+D	0.73	0.83	0.82
+N	0.47	0.52	0.5
+C	0.55	0.58	0.56
+A	0.61	0.66	0.66
+V	0.55	0.57	0.62
+G	0.61	0.59	0.63
+C	0.55	0.55	0.53
+P	0.53	0.53	0.5
+T	0.7	0.68	0.61
+G	0.94	0.75	0.74
+G	1.84	1.11	1.3
+S	1.74	1.4	1.24
+S	1.45	0.96	1.23
+K	1.54	1.09	1.3
+V	1.71	0.85	1.27
+S	0.9	0.63	0.82
+I	0.59	0.51	0.63
+V	0.58	0.53	0.68
+R	0.52	0.55	0.66
+H	0.59	0.63	0.72
+A	0.78	0.63	0.96
+Y	0.42	0.37	0.44
+T	0.38	0.35	0.39
+L	0.51	0.37	0.43
+N	0.49	0.36	0.45
+N	0.52	0.41	0.54
+N	0.62	0.47	0.52
+S	0.65	0.76	0.55
+T	0.67	0.91	0.59
+T	0.63	0.67	0.52
+K	0.54	0.46	0.5
+F	0.82	0.54	0.65
+A	0.55	0.42	0.57
+N	0.54	0.42	0.47
+W	0.4	0.39	0.4
+V	0.34	0.34	0.35
+A	0.34	0.32	0.34
+Y	0.34	0.35	0.37
+H	0.36	0.44	0.47
+I	0.37	0.52	0.43
+T	0.51	0.62	0.53
+K	0.63	0.74	0.62
+D	0.81	0.99	0.77
+T	0.62	0.75	0.62
+P	0.6	0.85	0.62
+A	0.87	1.13	0.92
+S	1.2	1.41	1.42
+G	1.58	1.92	1.7
+K	0.89	1.25	1.51
+T	0.91	1.23	1.29
+R	0.87	0.96	1.15
+N	0.79	0.87	1.08
+W	0.58	0.66	0.87
+K	0.57	0.61	1.01
+T	0.5	0.54	1.0
+D	0.45	0.47	0.77
+P	0.6	0.58	0.82
+A	0.6	0.58	0.7
+L	0.64	0.57	0.84
+N	0.81	0.7	0.95
+P	0.78	0.7	0.92
+A	0.76	0.65	0.83
+D	0.66	0.56	0.67
+T	0.48	0.46	0.65
+L	0.5	0.49	1.04
+A	0.54	0.53	1.08
+P	0.66	0.55	1.12
+A	0.86	0.65	1.1
+D	0.71	0.59	1.09
+Y	0.82	0.68	1.04
+T	1.11	0.82	1.04
+G	1.3	0.9	1.06
+A	1.25	0.77	0.87
+N	1.29	0.81	0.86
+A	1.51	1.13	1.31
+A	1.68	1.1	1.22
+L	1.22	0.88	0.92
+K	1.06	0.85	0.87
+V	0.78	0.65	0.63
+D	0.69	0.66	0.64
+R	0.62	0.67	0.63
+G	0.55	0.58	0.63
+H	0.42	0.48	0.51
+Q	0.39	0.41	0.49
+A	0.4	0.5	0.48
+P	0.44	0.54	0.5
+L	0.44	0.59	0.57
+A	0.54	0.61	0.57
+S	0.47	0.61	0.49
+L	0.42	0.52	0.45
+A	0.68	0.79	0.67
+G	0.69	0.79	0.68
+V	0.78	0.96	0.87
+S	0.98	1.28	1.29
+D	1.0	1.08	1.39
+W	0.66	0.72	1.91
+E	0.63	0.68	0.94
+S	0.51	0.56	0.88
+L	0.44	0.48	0.65
+N	0.47	0.5	0.82
+Y	0.46	0.44	0.72
+L	0.47	0.43	0.82
+S	0.49	0.42	0.73
+N	0.45	0.48	0.66
+I	0.42	0.44	0.52
+T	0.53	0.46	0.52
+P	0.62	0.51	0.5
+Q	0.61	0.56	0.47
+K	0.56	0.54	0.46
+S	0.65	0.62	0.57
+D	0.58	0.62	0.63
+L	0.45	0.47	0.49
+N	0.5	0.54	0.48
+Q	0.59	0.63	0.62
+G	0.54	0.59	0.61
+A	0.5	0.61	0.59
+W	0.46	0.59	0.53
+A	0.46	0.67	0.52
+R	0.47	0.69	0.48
+L	0.43	0.57	0.48
+E	0.46	0.67	0.51
+D	0.46	0.74	0.46
+Q	0.45	0.59	0.46
+E	0.42	0.52	0.44
+R	0.45	0.6	0.46
+K	0.48	0.56	0.47
+L	0.44	0.5	0.42
+I	0.44	0.53	0.43
+D	0.59	0.66	0.56
+R	0.65	0.71	0.59
+A	0.8	0.9	0.77
+D	0.76	0.85	0.78
+I	0.49	0.57	0.5
+S	0.54	0.59	0.57
+S	0.39	0.48	0.43
+V	0.33	0.39	0.36
+Y	0.32	0.36	0.34
+T	0.31	0.35	0.34
+V	0.36	0.35	0.38
+T	0.42	0.35	0.38
+G	0.51	0.41	0.44
+P	0.46	0.47	0.47
+L	0.52	0.52	0.48
+Y	0.72	0.7	0.66
+E	0.99	0.91	0.74
+R	1.07	1.22	0.9
+D	1.23	1.32	0.96
+M	1.02	1.05	0.65
+G	0.91	0.78	0.72
+K	0.81	0.66	0.69
+L	0.66	0.59	0.77
+P	0.85	0.74	1.03
+G	1.2	0.94	1.57
+T	0.72	0.66	1.17
+Q	0.82	0.8	1.32
+K	0.6	0.58	0.93
+A	0.58	0.53	0.63
+H	0.55	0.49	0.51
+T	0.7	0.59	0.54
+I	0.56	0.53	0.47
+P	0.53	0.51	0.47
+S	0.47	0.45	0.43
+A	0.37	0.39	0.37
+Y	0.38	0.38	0.43
+W	0.5	0.47	0.49
+K	0.39	0.42	0.44
+V	0.34	0.37	0.39
+I	0.33	0.37	0.38
+F	0.32	0.35	0.35
+I	0.38	0.41	0.4
+N	0.44	0.53	0.48
+N	0.6	0.68	0.64
+S	0.5	0.54	0.53
+P	0.47	0.48	0.49
+A	0.61	0.64	0.6
+V	0.63	0.7	0.65
+N	0.45	0.49	0.46
+H	0.42	0.44	0.43
+Y	0.33	0.34	0.34
+A	0.43	0.44	0.4
+A	0.4	0.36	0.37
+F	0.41	0.37	0.38
+L	0.45	0.38	0.37
+F	0.54	0.46	0.41
+D	0.45	0.5	0.44
+Q	0.57	0.47	0.42
+N	0.72	0.71	0.6
+T	0.62	0.7	0.56
+P	0.75	0.85	0.71
+K	0.75	0.84	0.7
+G	0.83	0.93	0.72
+A	0.84	0.92	0.69
+D	0.99	1.12	0.81
+F	0.78	0.71	0.7
+C	0.61	0.62	0.6
+Q	0.7	0.72	0.62
+F	0.53	0.48	0.46
+R	0.5	0.46	0.45
+V	0.5	0.43	0.42
+T	0.48	0.42	0.42
+V	0.49	0.43	0.44
+D	0.53	0.47	0.46
+E	0.57	0.5	0.47
+I	0.56	0.5	0.46
+E	0.57	0.48	0.48
+K	0.63	0.56	0.55
+R	0.65	0.6	0.54
+T	0.7	0.59	0.57
+G	0.76	0.61	0.61
+L	0.65	0.52	0.54
+I	0.68	0.55	0.6
+I	0.69	0.6	0.64
+W	0.83	0.79	0.87
+A	1.08	1.09	1.24
+G	1.02	1.03	1.33
+L	0.9	0.95	1.04
+P	1.13	1.17	1.29
+D	1.24	1.22	1.39
+D	1.28	1.37	1.37
+V	0.93	1.06	0.96
+Q	0.91	0.98	0.83
+A	1.18	1.11	1.06
+S	1.09	1.0	0.92
+L	0.68	0.69	0.6
+K	0.55	0.53	0.69
+S	0.64	0.64	0.74
+K	0.6	0.58	0.6
+P	0.57	0.55	0.53
+G	0.55	0.56	0.52
+V	0.53	0.54	0.54
+L	0.43	0.48	0.44
+P	0.52	0.6	0.53
+E	0.76	0.97	0.71
+L	0.78	1.0	0.74
+M	0.8	0.97	0.78
+G	1.02	1.28	0.97
+C	0.83	1.02	0.77
+K	1.6	1.74	1.52
+N	2.8	2.79	2.91

atlas_1000_analysis/1ql0_B/1ql0_B_contacts.tsv

@@ -0,0 +1,242 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+G	0	0	1	0	-	-	A:MG,300	-
+H	0	0	1	0	-	-	A:MG,300	-
+Q	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	1	0	-	-	A:MG,300	-
+Q	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+A	0	0	1	0	-	-	A:MG,300	-
+R	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	1	0	0	0	A:VAL,182	-	-	-
+I	1	0	0	0	A:VAL,182	-	-	-
+S	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+P	1	0	0	0	A:HIS,184	-	-	-
+A	3	0	0	0	A:ASP,138;A:HIS,184;A:LEU,240	-	-	-
+V	6	0	0	0	A:ASP,138;A:ILE,176;A:ASN,177;A:ASN,183;A:HIS,184;A:LEU,240	-	-	-
+N	3	0	0	0	A:VAL,182;A:ASN,183;A:HIS,184	-	-	-
+H	3	0	0	0	A:VAL,182;A:ASN,183;A:HIS,184	-	-	-
+Y	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+D	1	0	0	0	A:ARG,136	-	-	-
+V	2	0	0	0	A:ARG,136;A:LEU,240	-	-	-
+Q	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+S	2	0	0	0	A:GLU,239;A:CYS,243	-	-	-
+L	1	0	0	0	A:GLU,239	-	-	-
+K	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	3	0	0	0	A:VAL,236;A:GLU,239;A:ASN,245	-	-	-
+P	1	0	0	0	A:VAL,236	-	-	-
+G	1	0	0	0	A:VAL,236	-	-	-
+V	4	0	0	0	A:TYR,185;A:LEU,230;A:LYS,233;A:VAL,236	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	2	0	0	0	A:SER,229;A:LEU,230	-	-	-
+L	2	0	0	0	A:SER,229;A:LEU,230	-	-	-
+M	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	2	0	0	0	A:SER,232;A:LYS,233	-	-	-

atlas_1000_analysis/1ql0_B/1ql0_B_corresp.tsv

@@ -0,0 +1,242 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+S	S	5	1	1	0	0	0	0	0
+I	I	6	2	2	0	0	0	0	0
+D	D	7	3	3	0	0	0	0	0
+N	N	8	4	4	0	0	0	0	0
+C	C	9	5	5	0	0	0	0	0
+A	A	10	6	6	0	0	0	0	0
+V	V	11	7	7	0	0	0	0	0
+G	G	12	8	8	0	0	0	0	0
+C	C	13	9	9	0	0	0	0	0
+P	P	14	10	10	0	0	0	0	0
+T	T	15	11	11	0	0	0	0	0
+G	G	16	12	12	0	0	0	0	0
+G	G	17	13	13	0	0	0	0	0
+S	S	18	14	14	0	0	0	0	0
+S	S	19	15	15	0	0	0	0	0
+K	K	20	16	16	0	0	0	0	0
+V	V	21	17	17	0	0	0	0	0
+S	S	22	18	18	0	0	0	0	0
+I	I	23	19	19	0	0	0	0	0
+V	V	24	20	20	0	0	0	0	0
+R	R	25	21	21	0	0	0	0	0
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+K	K	244	240	240	0	0	0	0	0
+N	N	245	241	241	0	0	0	0	0

atlas_1000_analysis/1ql0_B/1ql0_B_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	17.0	16.91	16.9
+0.2	17.01	16.92	16.98
+0.3	16.92	16.93	16.96
+0.4	16.92	17.02	16.97
+0.5	16.96	16.97	16.97
+0.6	16.91	17.0	17.05
+0.7	16.88	17.01	16.95
+0.8	16.97	16.97	16.96
+0.9	16.9	16.99	16.97
+1.0	16.91	17.01	16.95
+1.1	16.86	16.91	16.97
+1.2	16.82	16.96	16.93
+1.3	16.91	16.9	16.95
+1.4	16.82	16.92	16.98
+1.5	16.93	17.02	16.97
+1.6	16.91	17.0	17.0
+1.7	16.83	16.97	16.94
+1.8	16.86	16.95	16.97
+1.9	16.81	16.97	16.86
+2.0	16.88	16.94	16.97
+2.1	16.9	16.94	16.96
+2.2	16.88	16.95	16.87
+2.3	16.85	16.95	16.89
+2.4	16.91	16.97	16.91
+2.5	16.88	16.9	16.91
+2.6	16.86	16.88	16.88
+2.7	16.91	16.93	16.93
+2.8	16.94	16.94	16.91
+2.9	16.96	16.94	16.93
+3.0	16.94	16.95	16.89
+3.1	16.9	16.99	16.99
+3.2	16.83	16.94	16.91
+3.3	16.82	16.88	17.01
+3.4	16.93	16.93	17.02
+3.5	16.81	16.89	16.96
+3.6	16.87	16.94	17.01
+3.7	16.84	16.92	17.04
+3.8	16.85	16.91	17.03
+3.9	16.81	16.98	17.06
+4.0	16.85	16.97	17.03
+4.1	16.92	16.93	17.0
+4.2	16.87	16.94	17.01
+4.3	16.87	16.95	16.99
+4.4	16.9	16.9	16.96
+4.5	16.86	16.87	17.02
+4.6	16.88	16.91	16.98
+4.7	16.85	16.89	16.97
+4.8	16.83	16.91	17.06
+4.9	16.8	16.93	17.03
+5.0	16.77	16.93	16.97
+5.1	16.9	16.9	17.05
+5.2	16.84	16.89	16.97
+5.3	16.91	16.9	17.07
+5.4	16.93	16.93	17.1
+5.5	16.85	17.0	17.03
+5.6	16.87	16.98	17.12
+5.7	16.82	16.98	17.0
+5.8	16.89	16.95	17.07
+5.9	16.91	16.98	17.08
+6.0	16.87	16.89	17.02
+6.1	16.81	16.92	17.03
+6.2	16.88	16.92	17.05
+6.3	16.85	16.97	17.04
+6.4	16.84	16.96	17.0
+6.5	16.86	17.0	16.98
+6.6	16.9	16.93	17.08
+6.7	16.87	17.02	17.11
+6.8	16.94	17.03	17.04
+6.9	16.86	16.95	17.04
+7.0	16.89	16.9	17.0
+7.1	16.83	17.01	17.08
+7.2	16.79	17.03	16.99
+7.3	16.84	16.89	17.08
+7.4	16.87	16.93	16.97
+7.5	16.97	16.91	17.03
+7.6	16.9	16.94	17.05
+7.7	16.89	16.94	17.15
+7.8	16.82	16.91	17.1
+7.9	16.89	16.94	17.07
+8.0	16.96	17.02	17.03
+8.1	16.92	16.96	17.01
+8.2	16.92	16.88	17.05
+8.3	16.91	16.95	17.1
+8.4	16.93	16.99	17.11
+8.5	16.83	16.98	17.08
+8.6	16.93	16.91	17.1
+8.7	16.88	16.98	17.12
+8.8	16.99	16.9	17.11
+8.9	16.9	16.98	17.02
+9.0	16.96	16.97	16.99
+9.1	16.87	16.98	17.03
+9.2	16.99	16.95	16.96
+9.3	16.89	16.97	17.03
+9.4	16.92	16.95	17.01
+9.5	16.94	16.92	16.91
+9.6	16.95	17.01	16.91
+9.7	16.9	17.04	16.99
+9.8	17.04	16.97	16.99
+9.9	16.91	16.88	17.1
+10.0	16.88	16.98	17.03
+10.1	16.91	16.91	16.99
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+10.3	16.86	16.94	17.03
+10.4	16.92	16.94	17.03
+10.5	16.89	16.96	17.0
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+10.7	16.95	16.99	16.95
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+10.9	16.94	16.98	17.04
+11.0	16.91	16.97	17.07
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+11.4	16.94	16.9	16.95
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+11.6	16.96	16.95	17.03
+11.7	16.92	17.01	16.98
+11.8	16.95	16.89	16.94
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+12.9	16.96	16.96	17.02
+13.0	16.96	16.95	16.92
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+13.4	16.88	16.88	16.95
+13.5	16.96	16.93	16.96
+13.6	16.94	16.91	16.99
+13.7	16.94	16.92	17.01
+13.8	17.0	16.94	17.02
+13.9	16.93	16.98	16.99
+14.0	16.94	17.0	16.99
+14.1	16.88	17.01	17.02
+14.2	16.96	16.94	16.96
+14.3	16.96	16.96	17.0
+14.4	16.94	16.94	16.89
+14.5	16.95	16.98	17.01
+14.6	16.97	17.01	16.95
+14.7	17.0	16.99	17.02
+14.8	17.04	16.99	17.01
+14.9	16.87	16.99	17.04
+15.0	16.94	16.94	16.99
+15.1	16.98	16.88	17.03
+15.2	16.98	16.83	17.03
+15.3	16.92	16.88	17.06
+15.4	16.98	16.85	17.05
+15.5	16.92	16.82	16.98
+15.6	16.89	16.83	16.98
+15.7	16.85	16.86	16.96
+15.8	16.86	16.93	17.09
+15.9	16.91	16.88	17.04
+16.0	16.91	16.87	17.07
+16.1	16.86	16.85	17.02
+16.2	16.96	16.95	16.96
+16.3	16.91	16.89	16.95
+16.4	16.92	16.86	16.89
+16.5	16.91	16.93	16.96
+16.6	16.82	16.93	17.01
+16.7	16.89	16.88	16.99
+16.8	16.91	16.89	17.0
+16.9	16.84	16.84	16.96
+17.0	16.89	16.9	16.99
+17.1	16.92	16.9	16.99
+17.2	16.93	16.97	16.94
+17.3	16.88	16.92	16.97
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+17.5	16.91	16.94	17.01
+17.6	16.93	16.93	17.04
+17.7	16.9	16.96	17.01
+17.8	16.9	17.03	16.95
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atlas_1000_analysis/1ql0_B/1ql0_B_pLDDT.tsv

@@ -0,0 +1,242 @@
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+F	98.93
+D	98.94
+Q	98.83
+N	98.79
+T	98.79
+P	98.74
+K	98.58
+G	98.25
+A	98.69
+D	98.65
+F	98.79
+C	98.65
+Q	98.58
+F	98.77
+R	98.82
+V	98.84
+T	98.92
+V	98.91
+D	98.87
+E	98.9
+I	98.93
+E	98.88
+K	98.87
+R	98.84
+T	98.84
+G	98.64
+L	98.83
+I	98.87
+I	98.79
+W	98.74
+A	98.56
+G	98.41
+L	98.49
+P	98.5
+D	97.96
+D	97.56
+V	97.56
+Q	97.77
+A	95.94
+S	95.48
+L	96.8
+K	98.3
+S	97.98
+K	98.07
+P	98.28
+G	98.18
+V	98.64
+L	98.77
+P	98.79
+E	98.58
+L	98.49
+M	98.67
+G	98.14
+C	98.12
+K	94.49
+N	75.6

atlas_1000_analysis/1ql0_B/README.txt

@@ -0,0 +1,40 @@
+These trajectories and corresponding analysis were downloaded from the ATLAS database (https://www.dsimb.inserm.fr/ATLAS).
+
+ATLAS gathers standardized molecular dynamics simulations of protein structures accompanied by their analysis in the form of interactive diagrams and trajectory visualization. All the raw trajectories as well as the results of analysis are available for download.
+
+
+ • ARCHIVE CONTENT •
+Protein structure and trajectory files:
+     - PDB_Name.pdb: Protein structure in PDB format used to launch the molecular dynamics (after energy minimisation and equilibrations).
+     - PDB_Name_corresp.tsv: Correspondence between the author residue number (PDB file / CIF file) and the new numbering (starting from 1).
+     - PDB_Name_R{1,2,3}.tpr: File containing the starting structure of the simulation, the molecular topology and all the simulation parameters.
+     - PDB_Name_R{1,2,3}.xtc: MD trajectory without solvent molecules. Each trajectory is of 100 ns with frames saved every 100 ps (1,000 frames in total).
+
+Results of MD simulation analysis:
+     - PDB_Name_Bfactor.tsv: Experimental B-factor values of the initial PDB structure (in Ų).
+     - PDB_Name_RMSF.tsv: RMSF values for the 3 MD replicates (in Å).
+     - PDB_Name_Neq.tsv: Local deformability index Neq for the 3 MD replicates.
+     - PDB_Name_RMSD.tsv: RMSD values for the 3 MD replicates (in Å / ns).
+     - PDB_Name_gyr.tsv: Gyration radius values for the 3 MD replicates (in Å / ns).
+     - PDB_Name_contacts.tsv: Residue-level interactions co-crystallized with the protein of interest (chain, ligands, ions and nucleotides within 6 Å threshold of the α-carbon of the residue).
+     - PDB_Name_pLDDT.tsv: AlphaFold2 pLDDT. pLDDT is the per-residue prediction confidence metric, not a flexibility measurement.
+
+See the ATLAS about page (https://www.dsimb.inserm.fr/ATLAS/about.html) for details.
+
+ • MOLECULAR DYNAMICS PARAMETERS •
+Download the ATLAS GROMACS molecular dynamics parameters (.mdp) and force-field files (CHARMM36m) with https://www.dsimb.inserm.fr/ATLAS/data/download/ATLAS_parameters.zip or using the REST API with `curl -X 'GET' 'https://www.dsimb.inserm.fr/ATLAS/api/MD_parameters' -o MD_parameters.zip`
+
+
+ • LICENSE •
+The ATLAS database is released under a Creative Commons Attribution-NonCommercial 4.0 International license (CC-BY-NC). This license is one of the Creative Commons licenses and allows users to share and adapt the dataset if they give credit to the copyright holder and do not use the dataset for any commercial purposes. See https://creativecommons.org/licenses/by-nc/4.0/ for details.
+Please contact us for commercial use.
+
+
+ • CONTACTS •
+For scientific collaboration, please contact:
+      Tatiana GALOCHKINA, Associate Professor, Université Paris Cité
+      tatiana.galochkina (at) u-paris.fr
+  or
+      Jean-Christophe GELLY, Professor, Université Paris Cité
+      jean-christophe.gelly (at) u-paris.fr 
+

atlas_1000_analysis/1ql0_B/extract.done

@@ -0,0 +1 @@
+ok

atlas_1000_analysis/1r9f_A/1r9f_A_Bfactor.tsv

@@ -0,0 +1,137 @@
+Bfactor
+""
+""
+56.21
+50.16
+38.83
+32.02
+25.56
+24.58
+29.11
+29.27
+27.49
+24.33
+25.11
+28.33
+27.6
+31.67
+36.1
+35.18
+31.28
+35.06
+39.49
+37.44
+38.56
+49.87
+57.77
+63.62
+67.86
+""
+""
+""
+62.8
+55.94
+49.57
+36.48
+30.58
+26.42
+26.39
+28.01
+21.77
+23.09
+23.33
+27.2
+28.39
+35.28
+39.46
+33.16
+30.29
+22.93
+26.45
+23.14
+23.39
+23.37
+24.59
+28.49
+34.58
+39.33
+34.13
+32.27
+29.88
+27.85
+25.82
+25.86
+24.81
+23.13
+25.04
+26.98
+23.28
+24.59
+26.19
+27.64
+30.88
+27.3
+26.15
+31.82
+30.65
+29.91
+33.38
+36.25
+35.77
+39.53
+46.74
+51.74
+52.66
+52.16
+44.88
+37.7
+35.97
+29.97
+26.9
+22.6
+26.26
+24.27
+28.65
+31.47
+36.98
+37.41
+32.99
+28.66
+25.32
+27.11
+23.35
+26.5
+29.06
+32.99
+35.0
+39.56
+39.25
+34.96
+34.4
+35.41
+29.84
+29.29
+33.31
+31.66
+27.56
+27.68
+32.13
+27.2
+24.1
+31.28
+34.86
+36.08
+32.49
+49.55
+67.38
+71.58
+""
+""
+""
+""
+""
+""
+""
+""
+""
+""

atlas_1000_analysis/1r9f_A/1r9f_A_Neq.tsv

@@ -0,0 +1,137 @@
+seq	Neq_R1	Neq_R2	Neq_R3
+G	1.0	1.0	1.0
+S	1.0	1.0	1.0
+H	3.981	4.463	3.047
+M	2.676	2.38	1.857
+T	1.739	1.971	1.758
+S	1.004	1.0	1.004
+P	1.0	1.003	1.003
+F	1.246	1.636	1.288
+K	1.401	1.485	1.386
+L	1.34	1.52	1.171
+P	1.045	1.001	1.0
+D	1.891	1.053	1.009
+E	1.828	1.043	1.043
+S	1.22	1.113	1.032
+P	1.776	1.084	1.019
+S	1.0	1.0	1.0
+W	1.0	1.0	1.0
+T	1.0	1.0	1.0
+E	1.0	1.0	1.0
+W	1.0	1.0	1.0
+R	1.0	1.0	1.0
+L	1.0	1.0	1.0
+H	1.0	1.0	1.0
+N	1.001	1.0	1.0
+D	1.132	1.935	1.034
+E	2.019	2.299	1.945
+T	2.778	2.979	2.835
+N	2.641	2.527	2.093
+S	2.936	2.55	2.364
+N	4.468	1.752	1.203
+Q	4.709	1.658	2.118
+D	3.427	3.427	2.303
+N	2.129	3.111	3.092
+P	1.455	2.491	1.687
+L	1.962	3.201	1.034
+G	1.544	3.362	1.26
+F	1.001	2.557	1.036
+K	1.001	1.0	1.0
+E	1.0	1.0	1.0
+S	1.0	1.0	1.0
+W	1.0	1.0	1.0
+G	1.0	1.001	1.003
+F	1.005	1.004	1.02
+G	1.0	1.0	1.001
+K	1.922	1.967	2.028
+V	1.281	1.315	1.259
+V	1.0	1.0	1.002
+F	1.0	1.0	1.0
+K	1.0	1.0	1.0
+R	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+L	1.002	1.0	1.003
+R	1.004	1.0	1.002
+Y	1.011	1.004	1.004
+D	1.001	1.011	1.0
+R	1.307	1.113	1.026
+T	1.002	1.013	1.012
+E	1.004	1.055	1.028
+A	1.0	1.0	1.0
+S	1.0	1.0	1.0
+L	1.0	1.0	1.0
+H	1.0	1.0	1.0
+R	1.0	1.0	1.0
+V	1.0	1.0	1.0
+L	1.007	1.002	1.001
+G	1.013	1.026	1.033
+S	1.542	1.378	1.622
+W	1.347	1.235	1.157
+T	1.003	1.0	1.003
+G	1.0	1.0	1.0
+D	1.0	1.0	1.0
+S	1.0	1.0	1.0
+V	1.0	1.0	1.0
+N	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+S	1.001	1.0	1.0
+R	1.004	1.0	1.0
+F	2.685	3.918	4.116
+F	1.781	1.35	1.544
+G	3.465	2.161	2.225
+F	1.125	1.092	1.472
+D	3.684	2.343	2.272
+Q	1.321	1.134	1.094
+I	1.021	1.108	1.031
+G	1.618	1.18	1.209
+C	1.0	1.001	1.001
+T	1.001	1.0	1.0
+Y	1.0	1.0	1.001
+S	1.0	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.204	1.016
+F	1.568	1.7	1.256
+R	1.009	1.466	1.026
+G	1.001	1.523	1.012
+V	1.0	1.557	1.009
+S	1.002	1.0	1.0
+I	1.0	1.0	1.0
+T	1.0	1.001	1.0
+V	1.07	1.019	1.039
+S	1.002	1.002	1.002
+G	1.01	1.004	1.003
+G	1.001	1.003	1.001
+S	1.009	1.001	1.004
+R	1.003	1.0	1.001
+T	1.0	1.0	1.0
+L	1.001	1.0	1.0
+Q	1.011	1.004	1.007
+H	1.0	1.0	1.0
+L	1.0	1.0	1.0
+C	1.0	1.0	1.0
+E	1.0	1.0	1.0
+M	1.0	1.0	1.0
+A	1.0	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.0	1.0
+S	1.0	1.0	1.0
+K	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+E	1.0	1.0	1.0
+M	1.0	1.0	1.0
+L	1.002	1.001	1.011
+Q	2.929	3.096	3.992
+M	1.245	2.169	1.213
+A	1.015	1.624	1.618
+P	1.054	1.57	1.905
+I	1.896	2.058	1.804
+E	2.024	2.975	2.856
+V	2.024	2.864	1.926
+E	3.672	6.903	3.861
+S	2.688	6.126	4.43
+N	3.275	6.82	5.826
+V	3.06	3.087	5.848
+S	1.0	1.0	1.0
+R	1.0	1.0	1.0

atlas_1000_analysis/1r9f_A/1r9f_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.8	1.05	1.13
+0.2	2.55	1.38	1.27
+0.3	2.1	1.44	1.43
+0.4	1.79	2.11	1.61
+0.5	2.23	2.17	2.13
+0.6	1.65	1.51	2.65
+0.7	2.92	1.59	2.79
+0.8	3.24	2.08	2.55
+0.9	3.73	1.8	2.85
+1.0	3.22	1.82	2.85
+1.1	2.98	1.94	2.33
+1.2	3.82	1.84	2.64
+1.3	3.83	1.74	2.24
+1.4	3.46	1.96	2.52
+1.5	3.29	2.26	2.39
+1.6	2.59	2.77	2.21
+1.7	2.81	2.53	2.13
+1.8	3.08	2.71	2.13
+1.9	2.6	2.39	2.36
+2.0	3.79	2.02	1.9
+2.1	2.83	2.16	2.47
+2.2	3.2	2.55	2.48
+2.3	4.03	1.8	2.54
+2.4	3.47	1.82	2.69
+2.5	3.91	1.66	3.05
+2.6	3.89	2.18	2.5
+2.7	3.06	2.69	3.01
+2.8	3.2	2.45	3.14
+2.9	3.69	2.02	2.17
+3.0	3.06	1.63	3.24
+3.1	3.87	1.97	3.56
+3.2	3.51	1.86	3.12
+3.3	3.55	2.41	2.65
+3.4	3.82	2.7	2.64
+3.5	3.88	2.4	2.86
+3.6	4.11	2.02	3.79
+3.7	4.0	1.76	3.1
+3.8	3.56	1.56	3.62
+3.9	2.36	2.3	3.57
+4.0	3.3	1.87	3.53
+4.1	2.92	1.98	3.98
+4.2	2.41	2.6	3.75
+4.3	2.31	1.68	4.18
+4.4	2.66	1.84	4.26
+4.5	2.43	2.25	4.31
+4.6	2.15	1.82	3.55
+4.7	2.61	1.52	3.14
+4.8	2.87	1.25	3.83
+4.9	3.0	1.41	4.36
+5.0	2.3	2.12	3.79
+5.1	2.61	3.02	5.03
+5.2	2.57	2.39	4.31
+5.3	2.2	3.65	4.7
+5.4	2.34	3.23	5.02
+5.5	2.38	2.56	4.39
+5.6	2.51	3.31	3.25
+5.7	2.91	2.71	3.12
+5.8	3.34	2.19	3.12
+5.9	3.46	2.46	2.84
+6.0	3.29	2.39	2.06
+6.1	4.34	2.19	2.5
+6.2	3.62	2.12	2.23
+6.3	4.04	2.53	3.15
+6.4	3.74	2.38	2.26
+6.5	3.51	2.95	2.03
+6.6	3.13	2.62	2.36
+6.7	3.12	2.52	1.64
+6.8	3.4	2.51	1.99
+6.9	3.22	2.3	1.83
+7.0	3.64	1.98	1.93
+7.1	3.63	2.21	1.95
+7.2	3.2	2.93	2.46
+7.3	2.62	2.5	2.43
+7.4	2.91	3.06	2.09
+7.5	2.95	2.71	1.99
+7.6	3.64	2.36	2.26
+7.7	3.33	2.84	2.91
+7.8	3.45	2.47	2.95
+7.9	2.74	1.8	2.5
+8.0	3.5	2.0	3.28
+8.1	3.28	2.26	3.5
+8.2	3.48	2.7	3.59
+8.3	4.16	2.98	3.41
+8.4	3.91	2.99	2.74
+8.5	4.33	3.41	3.4
+8.6	4.46	2.55	3.9
+8.7	3.9	2.38	4.58
+8.8	4.27	1.97	4.88
+8.9	4.01	2.45	4.31
+9.0	4.25	2.99	4.51
+9.1	4.43	2.94	4.26
+9.2	5.06	2.75	4.1
+9.3	5.15	3.0	3.94
+9.4	4.97	3.69	4.02
+9.5	4.59	3.17	4.07
+9.6	5.35	3.4	3.68
+9.7	5.09	3.4	4.13
+9.8	5.15	3.62	4.64
+9.9	5.4	3.56	4.86
+10.0	5.42	3.32	4.65
+10.1	6.15	3.53	4.35
+10.2	5.68	2.63	4.42
+10.3	5.37	2.72	3.96
+10.4	5.66	2.29	3.35
+10.5	5.65	2.7	3.83
+10.6	5.91	3.02	4.43
+10.7	5.57	2.35	3.8
+10.8	5.87	3.4	4.32
+10.9	6.37	2.96	4.05
+11.0	5.59	3.52	4.13
+11.1	5.27	3.98	4.74
+11.2	5.95	3.13	5.3
+11.3	5.68	3.24	4.7
+11.4	5.31	3.14	3.18
+11.5	5.44	2.75	3.43
+11.6	5.32	1.96	2.89
+11.7	4.56	1.87	2.93
+11.8	4.71	2.32	3.93
+11.9	5.56	2.24	4.01
+12.0	5.13	2.42	3.89
+12.1	5.68	2.94	4.04
+12.2	5.67	2.73	4.23
+12.3	6.07	2.97	4.11
+12.4	6.05	3.45	4.76
+12.5	6.37	3.27	4.3
+12.6	5.89	3.13	4.58
+12.7	5.96	2.75	4.33
+12.8	5.34	2.8	3.94
+12.9	4.79	2.66	3.27
+13.0	4.87	2.3	2.7
+13.1	5.2	2.97	2.49
+13.2	4.91	2.38	3.47
+13.3	5.11	2.4	3.6
+13.4	5.16	3.34	4.41
+13.5	5.21	2.71	4.93
+13.6	6.06	3.22	4.2
+13.7	5.8	3.19	3.75
+13.8	5.1	2.74	3.85
+13.9	5.17	3.51	5.09
+14.0	5.51	3.41	5.72
+14.1	5.05	4.16	4.7
+14.2	4.48	5.04	3.71
+14.3	4.63	4.32	3.48
+14.4	4.74	4.51	2.45
+14.5	4.85	4.62	2.93
+14.6	4.66	3.38	2.94
+14.7	4.56	3.34	2.62
+14.8	4.7	3.37	2.84
+14.9	4.94	3.73	2.61
+15.0	5.28	3.03	3.62
+15.1	4.82	3.83	4.09
+15.2	4.16	3.19	4.7
+15.3	4.32	3.64	4.59
+15.4	4.73	3.25	4.75
+15.5	4.41	3.71	4.5
+15.6	4.33	3.83	3.91
+15.7	4.55	3.47	4.13
+15.8	4.56	3.56	3.17
+15.9	4.54	3.65	3.67
+16.0	4.38	4.1	3.77
+16.1	4.93	4.79	3.37
+16.2	4.6	4.55	3.35
+16.3	4.65	4.99	3.09
+16.4	4.85	5.23	3.52
+16.5	4.76	5.16	3.0
+16.6	4.92	6.01	2.33
+16.7	4.49	5.94	2.08
+16.8	4.65	5.16	3.03
+16.9	4.66	5.86	3.48
+17.0	4.96	5.09	4.29
+17.1	4.63	5.33	4.68
+17.2	4.45	4.51	4.2
+17.3	4.69	5.07	3.66
+17.4	5.16	5.48	3.75
+17.5	4.98	5.54	3.59
+17.6	5.04	5.45	3.55
+17.7	5.02	5.26	3.4
+17.8	4.65	4.98	3.04
+17.9	3.86	5.15	2.99
+18.0	3.52	6.08	3.4
+18.1	3.92	5.62	4.07
+18.2	4.26	6.14	3.42
+18.3	4.02	5.62	4.19
+18.4	4.76	5.15	4.15
+18.5	4.5	4.92	4.52
+18.6	4.38	4.99	3.49
+18.7	4.1	4.7	3.22
+18.8	4.71	4.99	3.29
+18.9	5.29	4.58	3.55
+19.0	5.13	4.31	3.87
+19.1	5.43	4.4	4.56
+19.2	4.53	4.57	4.3
+19.3	5.07	4.93	3.4
+19.4	5.06	5.49	3.83
+19.5	5.21	5.76	3.73
+19.6	5.39	4.62	4.0
+19.7	5.53	4.1	4.2
+19.8	5.74	4.44	4.62
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