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@@ -2874,3 +2874,58 @@ atlas_1000_analysis/1lri_A/1lri_A_R2.xtc filter=lfs diff=lfs merge=lfs -text
 atlas_1000_analysis/16pk_A/16pk_A_R2.xtc filter=lfs diff=lfs merge=lfs -text
 atlas_1000_analysis/4h9m_A/4h9m_A_R1.tpr filter=lfs diff=lfs merge=lfs -text
 atlas_1000_analysis/4h9m_A/4h9m_A_R2.tpr filter=lfs diff=lfs merge=lfs -text
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atlas_1000_analysis/1bkp_A/1bkp_A_Bfactor.tsv

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atlas_1000_analysis/1bkp_A/1bkp_A_Neq.tsv

@@ -0,0 +1,279 @@
+seq	Neq_R1	Neq_R2	Neq_R3
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+I	2.367	2.813	2.114
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+A	1.023	1.013	1.02
+P	1.021	1.012	1.018
+E	1.001	1.001	1.004
+L	1.0	1.0	1.0
+W	1.005	1.002	1.007
+I	1.0	1.0	1.001
+N	1.0	1.0	1.0
+P	1.002	1.001	1.0
+E	1.591	1.548	1.637
+V	2.568	2.659	2.628
+K	1.417	1.459	1.414
+D	1.018	1.02	1.015
+F	1.009	1.007	1.008
+Y	1.0	1.0	1.0
+D	2.453	2.234	2.349
+F	1.091	1.124	1.102
+T	1.011	1.014	1.009
+I	1.0	1.0	1.0
+D	1.0	1.0	1.0
+D	2.256	2.391	2.261
+F	1.0	1.0	1.0
+K	1.0	1.0	1.0
+L	1.0	1.0	1.0
+I	1.001	1.0	1.0
+N	1.001	1.0	1.0
+Y	1.002	1.001	1.0
+K	1.525	1.469	1.429
+H	1.005	1.0	1.001
+G	1.026	1.007	1.011
+D	2.691	1.005	1.001
+K	2.698	1.0	1.001
+L	3.125	1.036	1.019
+L	2.137	1.028	1.01
+F	1.248	1.001	1.001
+E	1.18	1.083	1.035
+V	1.058	1.0	1.001
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0

atlas_1000_analysis/1bkp_A/1bkp_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.0	0.91	0.77
+0.2	0.97	0.85	0.82
+0.3	0.94	0.83	0.74
+0.4	0.83	1.03	0.96
+0.5	1.1	1.0	0.8
+0.6	0.97	1.07	0.74
+0.7	1.02	0.88	0.92
+0.8	0.92	1.01	1.23
+0.9	0.98	1.14	1.09
+1.0	0.84	1.01	1.09
+1.1	1.03	1.04	0.99
+1.2	1.15	1.03	0.84
+1.3	1.08	1.08	0.94
+1.4	1.05	1.03	0.9
+1.5	1.09	0.99	1.14
+1.6	1.33	0.98	1.25
+1.7	1.04	0.81	1.11
+1.8	1.09	0.96	1.11
+1.9	1.27	0.96	1.07
+2.0	0.97	0.91	0.97
+2.1	1.15	1.18	1.1
+2.2	1.15	1.22	1.24
+2.3	1.41	1.33	1.57
+2.4	1.4	1.41	1.62
+2.5	1.39	1.18	1.67
+2.6	1.12	1.19	1.59
+2.7	0.89	1.12	1.5
+2.8	1.11	1.05	1.29
+2.9	0.98	1.01	1.24
+3.0	0.92	1.21	1.43
+3.1	0.97	1.07	1.28
+3.2	0.92	1.04	1.58
+3.3	0.93	1.08	0.97
+3.4	1.18	0.86	1.01
+3.5	1.01	1.06	1.09
+3.6	1.15	0.97	1.05
+3.7	1.2	1.12	1.18
+3.8	1.27	1.07	1.11
+3.9	1.32	1.14	1.28
+4.0	1.41	1.14	1.32
+4.1	1.18	0.95	1.29
+4.2	1.1	1.13	1.11
+4.3	1.07	1.15	1.01
+4.4	1.3	0.97	1.12
+4.5	1.28	1.05	1.16
+4.6	1.45	1.18	1.06
+4.7	1.11	1.27	1.0
+4.8	1.38	1.59	0.95
+4.9	1.28	1.86	1.0
+5.0	1.29	1.9	1.17
+5.1	1.18	2.04	1.1
+5.2	1.4	1.94	1.05
+5.3	1.19	1.96	0.98
+5.4	1.44	2.0	1.07
+5.5	1.3	1.79	1.18
+5.6	1.37	1.54	1.14
+5.7	1.37	1.49	1.31
+5.8	1.45	1.83	1.3
+5.9	1.35	1.95	0.96
+6.0	1.38	2.17	1.3
+6.1	1.16	1.89	1.28
+6.2	1.27	2.0	1.23
+6.3	1.22	1.93	1.05
+6.4	1.35	1.99	0.9
+6.5	1.34	2.09	1.1
+6.6	1.4	1.85	1.29
+6.7	1.33	2.03	1.39
+6.8	1.4	1.9	1.49
+6.9	1.46	1.86	1.54
+7.0	1.5	1.68	1.5
+7.1	1.48	1.55	1.37
+7.2	1.58	1.91	1.29
+7.3	1.22	1.63	1.17
+7.4	1.18	1.63	1.6
+7.5	1.45	1.7	1.73
+7.6	1.46	1.69	1.64
+7.7	1.43	1.73	1.35
+7.8	1.28	1.71	1.58
+7.9	1.37	1.87	1.39
+8.0	1.44	1.85	1.27
+8.1	1.34	1.89	1.81
+8.2	1.27	1.8	1.93
+8.3	1.26	1.85	1.87
+8.4	1.29	1.66	1.6
+8.5	1.28	1.74	1.51
+8.6	1.52	1.46	1.75
+8.7	1.26	1.27	1.79
+8.8	1.42	1.33	1.84
+8.9	1.4	1.12	1.58
+9.0	1.39	1.04	1.61
+9.1	1.33	0.87	1.94
+9.2	1.52	0.98	1.52
+9.3	1.34	1.0	1.74
+9.4	1.55	0.94	1.89
+9.5	1.43	0.9	1.62
+9.6	1.37	0.82	2.03
+9.7	1.56	0.98	1.66
+9.8	1.44	1.08	1.45
+9.9	1.26	1.14	1.24
+10.0	1.33	1.2	1.46
+10.1	1.53	1.2	1.7
+10.2	1.29	1.11	1.73
+10.3	1.21	1.1	1.45
+10.4	1.09	1.06	1.42
+10.5	1.1	1.15	1.73
+10.6	1.28	1.13	1.44
+10.7	1.3	1.18	1.81
+10.8	1.12	1.18	1.39
+10.9	1.44	1.16	1.43
+11.0	1.27	1.07	1.32
+11.1	1.26	1.18	1.89
+11.2	1.24	1.04	1.56
+11.3	1.21	1.13	1.42
+11.4	1.18	1.06	1.59
+11.5	1.26	1.1	1.79
+11.6	1.46	1.0	1.65
+11.7	1.26	1.04	1.55
+11.8	1.13	1.18	1.6
+11.9	1.27	1.21	1.28
+12.0	1.2	1.05	1.59
+12.1	1.22	1.2	1.7
+12.2	1.36	1.23	1.41
+12.3	1.28	1.19	1.82
+12.4	1.31	0.97	1.6
+12.5	1.32	1.32	1.37
+12.6	1.47	1.25	1.84
+12.7	1.42	1.2	1.56
+12.8	1.64	0.98	1.43
+12.9	1.4	1.05	1.4
+13.0	1.44	1.01	1.12
+13.1	1.53	1.15	1.14
+13.2	1.31	0.88	1.35
+13.3	1.27	1.05	1.29
+13.4	1.12	1.05	1.24
+13.5	1.26	1.1	1.26
+13.6	1.26	1.07	1.51
+13.7	1.38	1.07	1.42
+13.8	1.62	1.17	1.46
+13.9	1.22	1.09	1.3
+14.0	1.31	1.06	1.45
+14.1	1.06	0.99	1.27
+14.2	1.44	1.05	1.35
+14.3	1.51	1.12	1.61
+14.4	1.46	1.02	1.67
+14.5	1.39	1.1	1.25
+14.6	1.12	1.19	1.21
+14.7	1.08	1.13	1.16
+14.8	1.12	1.24	1.14
+14.9	1.11	1.24	1.28
+15.0	1.08	1.1	1.3
+15.1	1.13	1.14	1.32
+15.2	1.3	0.99	1.43
+15.3	1.22	1.07	1.35
+15.4	1.27	1.06	1.31
+15.5	1.19	1.22	1.28
+15.6	1.22	0.91	1.42
+15.7	1.14	0.91	1.38
+15.8	1.13	1.07	1.84
+15.9	1.19	1.22	1.6
+16.0	1.23	1.07	1.62
+16.1	1.23	1.07	1.71
+16.2	1.21	1.04	1.5
+16.3	1.14	1.13	1.56
+16.4	1.25	1.09	1.87
+16.5	1.36	1.04	1.55
+16.6	1.04	1.17	1.46
+16.7	1.29	1.0	1.53
+16.8	1.22	1.18	1.36
+16.9	1.16	1.15	1.46
+17.0	1.09	1.13	1.41
+17.1	1.25	1.21	1.53
+17.2	1.1	1.22	1.54
+17.3	1.04	1.1	1.48
+17.4	1.19	1.09	1.45
+17.5	1.13	1.18	1.27
+17.6	1.18	1.06	1.24
+17.7	1.17	0.98	1.33
+17.8	1.29	1.06	1.0
+17.9	1.1	1.17	1.15
+18.0	1.17	1.26	1.38
+18.1	1.12	1.11	1.34
+18.2	1.1	1.1	1.41
+18.3	1.0	1.04	1.21
+18.4	1.0	1.22	1.13
+18.5	1.02	1.05	1.43
+18.6	1.08	1.11	1.3
+18.7	1.08	1.1	1.43
+18.8	1.11	1.06	1.32
+18.9	1.21	0.99	1.5
+19.0	1.26	1.04	1.42
+19.1	1.17	1.12	1.31
+19.2	0.97	0.86	1.39
+19.3	1.15	0.98	1.46
+19.4	0.99	0.9	1.35
+19.5	1.18	0.92	1.36
+19.6	1.07	0.98	1.36
+19.7	1.06	1.0	1.3
+19.8	1.09	0.88	1.49
+19.9	1.08	1.08	1.36
+20.0	1.3	1.02	1.55
+20.1	1.15	1.07	1.57
+20.2	1.17	1.15	1.54
+20.3	1.34	1.1	1.75
+20.4	1.05	0.96	1.59
+20.5	1.27	1.12	1.34
+20.6	1.03	1.06	1.81
+20.7	1.02	1.12	1.54
+20.8	1.01	1.13	1.54
+20.9	1.0	1.17	1.36
+21.0	0.8	1.2	1.47
+21.1	0.86	1.09	1.28
+21.2	0.93	1.39	1.31
+21.3	0.98	1.4	1.41
+21.4	1.03	1.4	1.43
+21.5	0.95	1.14	1.47
+21.6	0.94	1.44	1.49
+21.7	0.98	1.51	1.33
+21.8	0.92	1.42	1.81
+21.9	0.98	1.19	1.35
+22.0	0.99	1.16	1.34
+22.1	1.02	1.28	1.46
+22.2	0.87	1.36	1.21
+22.3	0.85	1.26	1.47
+22.4	0.97	1.21	1.29
+22.5	0.88	1.27	1.5
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+22.7	0.9	1.23	1.33
+22.8	0.91	1.23	1.66
+22.9	0.97	1.28	1.6
+23.0	1.15	1.38	1.48
+23.1	1.13	1.09	1.36
+23.2	1.0	1.23	1.62
+23.3	1.13	1.13	1.27
+23.4	1.2	1.45	1.22
+23.5	0.93	1.53	1.45
+23.6	1.07	1.27	1.49
+23.7	1.02	1.31	1.41
+23.8	0.93	1.38	1.23
+23.9	1.11	1.2	1.5
+24.0	1.12	1.28	1.31
+24.1	1.17	1.17	1.4
+24.2	1.11	1.21	1.47
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+24.4	1.15	1.37	1.33
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+24.7	1.3	1.37	1.18
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+24.9	1.12	1.4	1.43
+25.0	1.15	1.81	1.23
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+25.3	1.16	1.77	1.48
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+25.8	1.13	1.47	1.67
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+26.1	1.07	1.74	1.54
+26.2	1.1	1.69	1.72
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+36.2	1.68	1.45	1.18
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+87.0	1.17	1.61	0.99
+87.1	1.32	1.73	1.19
+87.2	1.27	1.53	1.04
+87.3	1.32	1.63	1.13
+87.4	1.35	1.61	1.12
+87.5	1.36	1.59	1.25
+87.6	1.33	1.72	1.08
+87.7	1.33	1.7	1.25
+87.8	1.25	1.62	1.04
+87.9	1.42	1.56	1.24
+88.0	1.22	1.5	1.21
+88.1	1.37	1.55	1.24
+88.2	1.25	1.51	1.26
+88.3	1.2	1.51	1.25
+88.4	1.21	1.72	1.38
+88.5	1.3	1.65	1.4
+88.6	1.19	1.58	1.31
+88.7	1.36	1.51	1.49
+88.8	1.31	1.73	1.2
+88.9	1.26	1.75	1.3
+89.0	1.25	1.76	1.17
+89.1	1.32	1.81	1.18
+89.2	1.14	1.7	1.37
+89.3	1.18	1.86	1.38
+89.4	1.07	1.83	1.33
+89.5	1.2	1.61	1.38
+89.6	1.11	1.68	1.11
+89.7	1.21	1.78	1.25
+89.8	1.22	1.76	1.21
+89.9	1.25	1.67	1.18
+90.0	1.27	1.7	1.15
+90.1	1.36	1.78	1.25
+90.2	1.19	1.78	1.11
+90.3	1.05	1.77	1.17
+90.4	1.27	1.78	1.03
+90.5	1.23	1.69	1.36
+90.6	1.16	1.77	1.19
+90.7	1.15	1.87	1.26
+90.8	1.2	1.73	1.35
+90.9	1.25	1.76	1.16
+91.0	1.16	1.82	1.5
+91.1	1.17	1.84	1.52
+91.2	1.11	1.76	1.46
+91.3	1.2	1.79	1.3
+91.4	1.15	1.81	1.45
+91.5	1.19	1.77	1.32
+91.6	1.17	1.84	1.32
+91.7	1.11	1.7	1.47
+91.8	1.38	1.8	1.57
+91.9	1.37	1.78	1.26
+92.0	1.13	1.79	1.26
+92.1	1.24	1.86	1.24
+92.2	1.29	1.81	1.37
+92.3	1.57	1.96	1.27
+92.4	1.22	1.89	1.29
+92.5	1.23	1.85	1.34
+92.6	1.16	1.84	1.32
+92.7	1.19	1.8	1.1
+92.8	1.16	1.8	1.24
+92.9	1.32	1.69	1.56
+93.0	1.25	1.72	1.11
+93.1	1.28	1.76	1.17
+93.2	1.48	1.68	1.32
+93.3	1.27	1.8	1.13
+93.4	1.24	1.83	1.29
+93.5	1.12	1.73	1.22
+93.6	1.17	1.74	1.32
+93.7	1.09	1.77	1.09
+93.8	1.3	1.79	0.98
+93.9	1.26	1.87	1.08
+94.0	1.27	1.87	1.11
+94.1	1.31	1.7	1.52
+94.2	1.15	1.75	1.55
+94.3	1.34	1.89	1.42
+94.4	1.38	1.69	1.35
+94.5	1.17	1.73	1.07
+94.6	1.21	1.69	1.23
+94.7	1.24	1.9	1.18
+94.8	1.35	1.87	1.04
+94.9	1.26	1.71	1.1
+95.0	1.26	1.89	1.07
+95.1	1.32	1.92	1.02
+95.2	1.37	1.78	0.99
+95.3	1.36	1.78	0.98
+95.4	1.45	1.87	1.08
+95.5	1.24	1.85	0.98
+95.6	1.35	1.82	0.94
+95.7	1.2	1.79	0.99
+95.8	1.34	1.72	1.1
+95.9	1.34	1.77	0.98
+96.0	1.2	1.62	1.07
+96.1	1.17	1.6	1.15
+96.2	1.13	1.7	1.06
+96.3	1.27	1.75	1.16
+96.4	1.29	1.72	1.21
+96.5	1.31	1.62	1.21
+96.6	1.38	1.75	1.06
+96.7	1.47	1.69	1.17
+96.8	1.22	1.64	1.09
+96.9	1.17	1.73	1.15
+97.0	1.13	1.64	1.19
+97.1	1.34	1.77	1.13
+97.2	1.39	1.78	1.01
+97.3	1.21	1.75	1.08
+97.4	1.27	1.65	1.05
+97.5	1.17	1.72	1.21
+97.6	1.25	1.76	1.13
+97.7	1.37	1.69	1.23
+97.8	1.49	1.7	1.1
+97.9	1.42	1.71	1.15
+98.0	1.23	1.74	1.12
+98.1	1.39	1.83	1.02
+98.2	1.31	1.8	1.17
+98.3	1.06	1.72	1.19
+98.4	1.16	1.65	1.14
+98.5	1.17	1.72	1.28
+98.6	1.17	1.72	1.06
+98.7	1.16	1.72	1.07
+98.8	1.28	1.64	1.1
+98.9	1.19	1.76	1.21
+99.0	1.23	1.5	1.14
+99.1	1.47	1.66	1.36
+99.2	1.33	1.69	1.1
+99.3	1.36	1.65	1.22
+99.4	1.26	1.63	1.2
+99.5	1.41	1.56	1.17
+99.6	1.23	1.66	1.19
+99.7	1.27	1.73	1.2
+99.8	1.35	1.57	1.23
+99.9	1.34	1.57	1.19
+100.0	1.22	1.76	1.06

atlas_1000_analysis/1bkp_A/1bkp_A_RMSF.tsv

@@ -0,0 +1,279 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+T	1.27	1.22	1.46
+Q	0.86	0.81	1.05
+F	0.61	0.54	0.71
+D	0.6	0.51	0.69
+K	0.62	0.59	0.67
+Q	0.54	0.56	0.59
+Y	0.49	0.49	0.48
+N	0.52	0.59	0.55
+S	0.57	0.61	0.62
+I	0.53	0.56	0.7
+I	0.53	0.66	0.73
+K	0.61	0.68	0.65
+D	0.64	0.63	0.65
+I	0.64	0.72	0.82
+I	0.87	0.86	0.95
+N	1.02	0.94	0.93
+N	1.04	1.31	0.91
+G	0.87	2.59	0.85
+I	0.93	2.73	0.82
+S	1.3	2.82	0.93
+D	1.42	4.17	1.08
+E	1.78	3.7	1.68
+E	2.33	3.53	2.14
+F	2.17	3.08	1.93
+D	2.57	2.43	2.15
+V	2.48	2.15	2.03
+R	2.67	2.59	2.1
+T	2.08	2.2	1.86
+K	1.87	2.12	1.83
+W	1.58	2.07	1.72
+D	2.11	2.78	2.23
+S	2.35	3.06	2.6
+D	2.62	3.22	2.64
+G	2.48	2.94	2.44
+T	2.25	2.36	2.11
+P	1.92	1.8	1.75
+A	1.23	1.3	1.27
+H	0.96	1.08	0.99
+T	0.73	0.85	0.8
+L	0.65	0.72	0.64
+S	0.65	0.72	0.72
+V	0.64	0.65	0.74
+I	0.7	0.64	0.86
+S	0.7	0.58	0.7
+K	0.56	0.51	0.61
+Q	0.63	0.61	0.68
+M	0.67	0.71	0.65
+R	0.64	0.61	0.62
+F	0.54	0.51	0.55
+D	0.58	0.55	0.62
+N	0.6	0.55	0.64
+S	0.69	0.61	0.71
+E	0.81	0.69	0.7
+V	0.56	0.52	0.5
+P	0.53	0.49	0.46
+I	0.54	0.48	0.46
+L	0.52	0.5	0.44
+T	0.56	0.53	0.49
+T	0.57	0.62	0.54
+K	0.64	0.76	0.55
+K	0.66	0.76	0.63
+V	0.59	0.63	0.6
+A	0.61	0.58	0.64
+W	0.53	0.52	0.55
+K	0.54	0.5	0.52
+T	0.57	0.53	0.54
+A	0.54	0.5	0.52
+I	0.47	0.43	0.43
+K	0.49	0.47	0.47
+E	0.48	0.47	0.48
+L	0.46	0.44	0.43
+L	0.45	0.44	0.43
+W	0.47	0.45	0.45
+I	0.47	0.44	0.44
+W	0.48	0.44	0.43
+Q	0.52	0.5	0.47
+L	0.55	0.56	0.51
+K	0.54	0.57	0.52
+S	0.6	0.62	0.59
+N	0.66	0.63	0.63
+D	0.66	0.68	0.66
+V	0.71	0.74	0.72
+N	0.81	0.82	0.8
+D	0.73	0.75	0.72
+L	0.66	0.71	0.69
+N	0.82	0.88	0.88
+M	0.95	1.04	1.0
+M	0.91	1.23	0.96
+G	0.94	1.37	1.02
+V	0.81	0.98	0.9
+H	0.93	1.72	0.95
+I	1.04	2.25	1.1
+W	1.0	2.26	1.04
+D	1.12	3.32	1.06
+Q	1.46	3.81	1.41
+W	1.25	2.77	1.28
+K	0.95	2.78	0.99
+Q	0.98	2.67	1.03
+E	1.2	3.14	1.23
+D	1.12	2.63	1.12
+G	0.94	1.56	0.92
+T	0.77	0.98	0.76
+I	0.8	0.84	0.8
+G	0.87	0.79	0.89
+H	0.72	0.73	0.78
+A	0.66	0.67	0.75
+Y	0.58	0.56	0.61
+G	0.6	0.57	0.59
+F	0.61	0.58	0.64
+Q	0.59	0.6	0.65
+L	0.69	0.62	0.59
+G	0.8	0.75	0.69
+K	0.86	0.93	0.84
+K	0.88	0.94	0.93
+N	1.2	1.16	1.14
+R	1.02	1.01	0.96
+S	1.22	1.19	1.14
+L	1.18	1.15	1.14
+N	1.73	1.7	1.66
+G	1.9	2.13	1.7
+E	1.57	1.66	1.36
+K	1.13	1.16	1.05
+V	0.79	0.82	0.78
+D	0.65	0.64	0.74
+Q	0.64	0.54	0.59
+V	0.54	0.5	0.51
+D	0.52	0.54	0.52
+Y	0.51	0.51	0.52
+L	0.49	0.47	0.49
+L	0.49	0.5	0.51
+H	0.54	0.56	0.57
+Q	0.53	0.54	0.58
+L	0.52	0.52	0.6
+K	0.66	0.67	0.72
+N	0.73	0.71	0.77
+N	0.7	0.73	0.78
+P	0.7	0.71	0.76
+S	0.83	0.98	0.85
+S	0.71	0.84	0.78
+R	0.8	1.36	0.86
+R	0.84	1.46	0.94
+H	0.59	0.67	0.66
+I	0.66	0.55	0.64
+T	0.68	0.5	0.6
+M	0.68	0.55	0.65
+L	0.71	0.58	0.64
+W	0.74	0.74	0.82
+N	0.81	0.76	0.76
+P	1.04	0.95	0.99
+D	1.09	1.02	1.05
+E	0.97	0.89	0.89
+L	1.0	0.99	1.04
+D	1.22	1.11	1.2
+A	1.12	0.95	1.02
+M	0.94	0.91	1.02
+A	0.96	0.94	0.98
+L	1.14	1.08	1.21
+T	1.08	1.08	1.22
+P	0.88	0.79	0.7
+C	0.74	0.63	0.69
+V	0.71	0.54	0.61
+Y	0.86	0.58	0.64
+E	0.72	0.52	0.56
+T	0.54	0.44	0.5
+Q	0.48	0.42	0.49
+W	0.42	0.41	0.44
+Y	0.47	0.47	0.5
+V	0.49	0.49	0.53
+K	0.63	0.62	0.64
+H	0.89	0.91	0.88
+G	0.72	0.74	0.72
+K	0.51	0.51	0.52
+L	0.41	0.42	0.42
+H	0.41	0.4	0.42
+L	0.41	0.4	0.41
+E	0.45	0.42	0.46
+V	0.5	0.44	0.51
+R	0.56	0.48	0.56
+A	0.61	0.51	0.63
+R	0.74	0.6	0.7
+S	0.69	0.69	0.94
+N	0.59	0.57	0.61
+D	0.61	0.62	0.62
+M	0.57	0.62	0.59
+A	0.75	0.72	0.6
+L	0.98	0.79	0.71
+G	0.74	0.61	0.58
+N	0.58	0.48	0.51
+P	0.54	0.51	0.52
+F	0.55	0.49	0.49
+N	0.52	0.43	0.45
+V	0.43	0.39	0.42
+F	0.43	0.38	0.41
+Q	0.46	0.4	0.41
+Y	0.43	0.37	0.38
+N	0.4	0.37	0.37
+V	0.37	0.36	0.36
+L	0.35	0.35	0.34
+Q	0.34	0.33	0.33
+R	0.38	0.38	0.37
+M	0.4	0.42	0.4
+I	0.4	0.42	0.4
+A	0.46	0.46	0.44
+Q	0.52	0.54	0.5
+V	0.52	0.56	0.51
+T	0.58	0.57	0.56
+G	0.68	0.66	0.65
+Y	0.52	0.53	0.52
+E	0.54	0.55	0.54
+L	0.53	0.55	0.52
+G	0.51	0.52	0.5
+E	0.47	0.48	0.46
+Y	0.4	0.39	0.41
+I	0.46	0.44	0.49
+F	0.5	0.47	0.53
+N	0.53	0.46	0.52
+I	0.56	0.5	0.63
+G	0.73	0.6	0.72
+D	0.69	0.66	0.84
+C	0.62	0.63	0.89
+H	0.76	0.71	0.98
+V	0.81	0.7	0.8
+Y	0.72	0.72	0.73
+T	0.92	0.9	0.76
+R	0.99	1.02	0.77
+H	1.06	0.87	0.73
+I	1.38	1.01	0.95
+D	1.26	1.2	1.07
+N	1.08	1.11	0.91
+L	1.02	0.83	0.64
+K	0.95	0.97	0.74
+I	0.86	1.13	0.84
+Q	0.93	0.89	0.79
+M	0.89	0.82	0.78
+E	1.02	1.17	0.83
+R	1.19	1.1	0.87
+E	1.23	0.86	0.91
+Q	1.04	0.8	0.79
+F	0.76	0.7	0.68
+E	0.84	0.75	0.72
+A	0.79	0.71	0.69
+P	0.62	0.59	0.56
+E	0.65	0.65	0.61
+L	0.56	0.56	0.54
+W	0.61	0.58	0.57
+I	0.58	0.59	0.55
+N	0.6	0.61	0.55
+P	0.76	0.83	0.7
+E	0.84	0.9	0.79
+V	0.71	0.76	0.66
+K	0.8	0.89	0.77
+D	0.67	0.69	0.65
+F	0.51	0.53	0.5
+Y	0.53	0.57	0.54
+D	0.58	0.59	0.58
+F	0.52	0.52	0.51
+T	0.6	0.57	0.58
+I	0.62	0.6	0.61
+D	0.66	0.65	0.65
+D	0.52	0.52	0.5
+F	0.54	0.55	0.52
+K	0.59	0.58	0.58
+L	0.56	0.57	0.55
+I	0.64	0.71	0.63
+N	0.87	0.87	0.82
+Y	0.61	0.65	0.58
+K	0.67	0.74	0.66
+H	0.65	0.71	0.62
+G	0.84	0.81	0.67
+D	1.41	1.19	0.88
+K	1.81	1.58	1.01
+L	1.81	1.74	0.98
+L	2.16	1.87	1.08
+F	1.65	1.44	0.97
+E	1.82	1.67	1.28
+V	2.03	2.17	1.64
+A	1.64	2.03	1.64
+V	2.36	2.77	2.23

atlas_1000_analysis/1bkp_A/1bkp_A_contacts.tsv

@@ -0,0 +1,279 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+T	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+I	2	0	0	0	B:LYS,170;B:HIS,171	-	-	-
+S	1	0	0	0	B:HIS,171	-	-	-
+D	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+F	1	0	0	0	B:SER,139	-	-	-
+D	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+T	1	0	0	0	B:ARG,141	-	-	-
+L	0	0	0	0	-	-	-	-
+S	1	0	0	0	B:LYS,170	-	-	-
+V	1	0	0	0	B:LYS,170	-	-	-
+I	4	0	0	0	B:ARG,49;B:TYR,168;B:LYS,170;B:ILE,215	-	-	-
+S	5	0	0	0	B:GLN,47;B:ARG,49;B:TYR,168;B:GLU,177;B:ILE,215	-	-	-
+K	1	0	0	0	B:ARG,49	-	-	-
+Q	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	3	0	0	0	B:PRO,150;B:ASP,151;B:ASP,154	-	-	-
+R	1	0	0	0	B:ASP,154	-	-	-
+S	1	0	0	0	B:ASP,154	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	1	0	0	0	B:PHE,25	-	-	-
+S	1	0	0	0	B:PHE,25	-	-	-
+S	0	0	0	0	-	-	-	-
+R	3	0	0	0	B:ARG,181;B:SER,182;B:ASP,220	-	-	-
+R	2	0	0	0	B:TRP,148;B:ARG,181	-	-	-
+H	0	0	0	0	-	-	-	-
+I	1	0	0	0	B:TRP,148	-	-	-
+T	1	0	0	0	B:TRP,148	-	-	-
+M	2	0	0	0	B:TRP,148;B:PRO,150	-	-	-
+L	0	0	0	0	-	-	-	-
+W	1	0	0	0	B:MET,146	-	-	-
+N	4	0	0	0	B:MET,146;B:TRP,148;B:ASN,149;B:PRO,150	-	-	-
+P	5	0	0	0	B:ASN,116;B:ARG,117;B:GLN,126;B:MET,146;B:ASN,149	-	-	-
+D	3	0	0	0	B:LYS,114;B:ASN,116;B:ASN,149	-	-	-
+E	0	0	0	0	-	-	-	-
+L	1	0	0	0	B:ARG,117	-	-	-
+D	1	0	0	0	B:ARG,117	-	-	-
+A	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+T	1	0	0	0	B:ARG,142	-	-	-
+P	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+Q	1	0	0	0	B:ARG,179	-	-	-
+W	0	0	0	0	-	-	-	-
+Y	1	0	0	0	B:ILE,44	-	-	-
+V	1	0	0	0	B:PHE,25	-	-	-
+K	3	0	0	0	B:ILE,20;B:GLU,24;B:PHE,25	-	-	-
+H	2	0	0	0	B:ILE,20;B:GLU,24	-	-	-
+G	1	0	0	0	B:GLU,24	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+H	1	0	0	0	B:ILE,44	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+R	4	0	0	0	B:ARG,141;B:ILE,144;B:GLN,166;B:TYR,168	-	-	-
+S	2	0	0	0	B:ARG,141;B:GLN,166	-	-	-
+N	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+G	3	0	0	0	B:GLN,166;B:TYR,168;B:GLU,177	-	-	-
+D	4	0	0	0	B:ARG,141;B:GLN,166;B:TYR,168;B:LYS,170	-	-	-
+C	0	0	0	0	-	-	-	-
+H	1	0	0	0	B:ARG,141	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-

atlas_1000_analysis/1bkp_A/1bkp_A_corresp.tsv

@@ -0,0 +1,279 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+T	T	2	1	1	0	0	0	0	0
+Q	Q	3	2	2	0	0	0	0	0
+F	F	4	3	3	0	0	0	0	0
+D	D	5	4	4	0	0	0	0	0
+K	K	6	5	5	0	0	0	0	0
+Q	Q	7	6	6	0	0	0	0	0
+Y	Y	8	7	7	0	0	0	0	0
+N	N	9	8	8	0	0	0	0	0
+S	S	10	9	9	0	0	0	0	0
+I	I	11	10	10	0	0	0	0	0
+I	I	12	11	11	0	0	0	0	0
+K	K	13	12	12	0	0	0	0	0
+D	D	14	13	13	0	0	0	0	0
+I	I	15	14	14	0	0	0	0	0
+I	I	16	15	15	0	0	0	0	0
+N	N	17	16	16	0	0	0	0	0
+N	N	18	17	17	0	0	0	0	0
+G	G	19	18	18	0	0	0	0	0
+I	I	20	19	19	0	0	0	0	0
+S	S	21	20	20	0	0	0	0	0
+D	D	22	21	21	0	0	0	0	0
+E	E	23	22	22	0	0	0	0	0
+E	E	24	23	23	0	0	0	0	0
+F	F	25	24	24	0	0	0	0	0
+D	D	26	25	25	0	0	0	0	0
+V	V	27	26	26	0	0	0	0	0
+R	R	28	27	27	0	0	0	0	0
+T	T	29	28	28	0	0	0	0	0
+K	K	30	29	29	0	0	0	0	0
+W	W	31	30	30	0	0	0	0	0
+D	D	32	31	31	0	0	0	0	0
+S	S	33	32	32	0	0	0	0	0
+D	D	34	33	33	0	0	0	0	0
+G	G	35	34	34	0	0	0	0	0
+T	T	36	35	35	0	0	0	0	0
+P	P	37	36	36	0	0	0	0	0
+A	A	38	37	37	0	0	0	0	0
+H	H	39	38	38	0	0	0	0	0
+T	T	40	39	39	0	0	0	0	0
+L	L	41	40	40	0	0	0	0	0
+S	S	42	41	41	0	0	0	0	0
+V	V	43	42	42	0	0	0	0	0
+I	I	44	43	43	0	0	0	0	0
+S	S	45	44	44	0	0	0	0	0
+K	K	46	45	45	0	0	0	0	0
+Q	Q	47	46	46	0	0	0	0	0
+M	M	48	47	47	0	0	0	0	0
+R	R	49	48	48	0	0	0	0	0
+F	F	50	49	49	0	0	0	0	0
+D	D	51	50	50	0	0	0	0	0
+N	N	52	51	51	0	0	0	0	0
+S	S	53	52	52	0	0	0	0	0
+E	E	54	53	53	0	0	0	0	0
+V	V	55	54	54	0	0	0	0	0
+P	P	56	55	55	0	0	0	0	0
+I	I	57	56	56	0	0	0	0	0
+L	L	58	57	57	0	0	0	0	0
+T	T	59	58	58	0	0	0	0	0
+T	T	60	59	59	0	0	0	0	0
+K	K	61	60	60	0	0	0	0	0
+K	K	62	61	61	0	0	0	0	0
+V	V	63	62	62	0	0	0	0	0
+A	A	64	63	63	0	0	0	0	0
+W	W	65	64	64	0	0	0	0	0
+K	K	66	65	65	0	0	0	0	0
+T	T	67	66	66	0	0	0	0	0
+A	A	68	67	67	0	0	0	0	0
+I	I	69	68	68	0	0	0	0	0
+K	K	70	69	69	0	0	0	0	0
+E	E	71	70	70	0	0	0	0	0
+L	L	72	71	71	0	0	0	0	0
+L	L	73	72	72	0	0	0	0	0
+W	W	74	73	73	0	0	0	0	0
+I	I	75	74	74	0	0	0	0	0
+W	W	76	75	75	0	0	0	0	0
+Q	Q	77	76	76	0	0	0	0	0
+L	L	78	77	77	0	0	0	0	0
+K	K	79	78	78	0	0	0	0	0
+S	S	80	79	79	0	0	0	0	0
+N	N	81	80	80	0	0	0	0	0
+D	D	82	81	81	0	0	0	0	0
+V	V	83	82	82	0	0	0	0	0
+N	N	84	83	83	0	0	0	0	0
+D	D	85	84	84	0	0	0	0	0
+L	L	86	85	85	0	0	0	0	0
+N	N	87	86	86	0	0	0	0	0
+M	M	88	87	87	0	0	0	0	0
+M	M	89	88	88	0	0	0	0	0
+G	G	90	89	89	0	0	0	0	0
+V	V	91	90	90	0	0	0	0	0
+H	H	92	91	91	0	0	0	0	0
+I	I	93	92	92	0	0	0	0	0
+W	W	94	93	93	0	0	0	0	0
+D	D	95	94	94	0	0	0	0	0
+Q	Q	96	95	95	0	0	0	0	0
+W	W	97	96	96	0	0	0	0	0
+K	K	98	97	97	0	0	0	0	0
+Q	Q	99	98	98	0	0	0	0	0
+E	E	100	99	99	0	0	0	0	0
+D	D	101	100	100	0	0	0	0	0
+G	G	102	101	101	0	0	0	0	0
+T	T	103	102	102	0	0	0	0	0
+I	I	104	103	103	0	0	0	0	0
+G	G	105	104	104	0	0	0	0	0
+H	H	106	105	105	0	0	0	0	0
+A	A	107	106	106	0	0	0	0	0
+Y	Y	108	107	107	0	0	0	0	0
+G	G	109	108	108	0	0	0	0	0
+F	F	110	109	109	0	0	0	0	0
+Q	Q	111	110	110	0	0	0	0	0
+L	L	112	111	111	0	0	0	0	0
+G	G	113	112	112	0	0	0	0	0
+K	K	114	113	113	0	0	0	0	0
+K	K	115	114	114	0	0	0	0	0
+N	N	116	115	115	0	0	0	0	0
+R	R	117	116	116	0	0	0	0	0
+S	S	118	117	117	0	0	0	0	0
+L	L	119	118	118	0	0	0	0	0
+N	N	120	119	119	0	0	0	0	0
+G	G	121	120	120	0	0	0	0	0
+E	E	122	121	121	0	0	0	0	0
+K	K	123	122	122	0	0	0	0	0
+V	V	124	123	123	0	0	0	0	0
+D	D	125	124	124	0	0	0	0	0
+Q	Q	126	125	125	0	0	0	0	0
+V	V	127	126	126	0	0	0	0	0
+D	D	128	127	127	0	0	0	0	0
+Y	Y	129	128	128	0	0	0	0	0
+L	L	130	129	129	0	0	0	0	0
+L	L	131	130	130	0	0	0	0	0
+H	H	132	131	131	0	0	0	0	0
+Q	Q	133	132	132	0	0	0	0	0
+L	L	134	133	133	0	0	0	0	0
+K	K	135	134	134	0	0	0	0	0
+N	N	136	135	135	0	0	0	0	0
+N	N	137	136	136	0	0	0	0	0
+P	P	138	137	137	0	0	0	0	0
+S	S	139	138	138	0	0	0	0	0
+S	S	140	139	139	0	0	0	0	0
+R	R	141	140	140	0	0	0	0	0
+R	R	142	141	141	0	0	0	0	0
+H	H	143	142	142	0	0	0	0	0
+I	I	144	143	143	0	0	0	0	0
+T	T	145	144	144	0	0	0	0	0
+M	M	146	145	145	0	0	0	0	0
+L	L	147	146	146	0	0	0	0	0
+W	W	148	147	147	0	0	0	0	0
+N	N	149	148	148	0	0	0	0	0
+P	P	150	149	149	0	0	0	0	0
+D	D	151	150	150	0	0	0	0	0
+E	E	152	151	151	0	0	0	0	0
+L	L	153	152	152	0	0	0	0	0
+D	D	154	153	153	0	0	0	0	0
+A	A	155	154	154	0	0	0	0	0
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+A	A	157	156	156	0	0	0	0	0
+L	L	158	157	157	0	0	0	0	0
+T	T	159	158	158	0	0	0	0	0
+P	P	160	159	159	0	0	0	0	0
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+V	V	162	161	161	0	0	0	0	0
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+T	T	165	164	164	0	0	0	0	0
+Q	Q	166	165	165	0	0	0	0	0
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+L	L	187	186	186	0	0	0	0	0
+G	G	188	187	187	0	0	0	0	0
+N	N	189	188	188	0	0	0	0	0
+P	P	190	189	189	0	0	0	0	0
+F	F	191	190	190	0	0	0	0	0
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+K	K	268	267	267	0	0	0	0	0
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+V	V	277	276	276	0	0	0	0	0
+A	A	278	277	277	0	0	0	0	0
+V	V	279	278	278	0	0	0	0	0

atlas_1000_analysis/1bkp_A/1bkp_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	19.16	19.27	19.33
+0.2	19.18	19.21	19.34
+0.3	19.3	19.3	19.29
+0.4	19.32	19.25	19.28
+0.5	19.27	19.12	19.39
+0.6	19.46	19.09	19.34
+0.7	19.39	19.23	19.35
+0.8	19.38	19.19	19.42
+0.9	19.33	19.15	19.45
+1.0	19.37	19.21	19.6
+1.1	19.38	19.14	19.44
+1.2	19.32	19.17	19.32
+1.3	19.21	19.24	19.55
+1.4	19.19	19.16	19.44
+1.5	19.26	19.14	19.29
+1.6	19.15	19.14	19.45
+1.7	19.36	19.35	19.35
+1.8	19.44	19.17	19.43
+1.9	19.64	19.26	19.53
+2.0	19.32	19.13	19.41
+2.1	19.36	19.08	19.51
+2.2	19.39	19.02	19.59
+2.3	19.48	18.99	19.7
+2.4	19.48	19.01	19.74
+2.5	19.54	19.04	19.77
+2.6	19.36	19.11	19.67
+2.7	19.39	19.13	19.67
+2.8	19.38	19.2	19.55
+2.9	19.32	19.31	19.62
+3.0	19.35	19.14	19.68
+3.1	19.29	19.34	19.65
+3.2	19.29	19.26	19.69
+3.3	19.39	19.16	19.5
+3.4	19.55	19.28	19.46
+3.5	19.38	19.28	19.5
+3.6	19.3	19.35	19.47
+3.7	19.19	19.23	19.46
+3.8	19.3	19.36	19.56
+3.9	19.39	19.24	19.53
+4.0	19.33	19.23	19.63
+4.1	19.3	19.34	19.65
+4.2	19.26	19.33	19.54
+4.3	19.29	19.23	19.49
+4.4	19.36	19.3	19.58
+4.5	19.29	19.26	19.54
+4.6	19.24	19.21	19.5
+4.7	19.34	19.2	19.43
+4.8	19.27	19.06	19.33
+4.9	19.26	19.0	19.38
+5.0	19.19	18.97	19.49
+5.1	19.36	18.86	19.5
+5.2	19.24	18.93	19.53
+5.3	19.23	18.93	19.37
+5.4	19.32	18.9	19.55
+5.5	19.25	18.96	19.53
+5.6	19.3	19.05	19.42
+5.7	19.29	19.09	19.62
+5.8	19.25	19.0	19.59
+5.9	19.29	18.96	19.52
+6.0	19.21	18.87	19.66
+6.1	19.31	18.94	19.67
+6.2	19.41	18.87	19.66
+6.3	19.39	18.9	19.47
+6.4	19.24	18.99	19.45
+6.5	19.22	18.85	19.58
+6.6	19.21	18.94	19.74
+6.7	19.26	18.93	19.74
+6.8	19.23	18.89	19.74
+6.9	19.31	19.0	19.77
+7.0	19.17	19.0	19.82
+7.1	19.37	19.1	19.65
+7.2	19.2	18.89	19.68
+7.3	19.44	18.94	19.62
+7.4	19.36	19.0	19.77
+7.5	19.26	19.0	19.8
+7.6	19.28	19.05	19.78
+7.7	19.23	18.95	19.64
+7.8	19.19	18.87	19.81
+7.9	19.22	18.8	19.68
+8.0	19.35	18.9	19.64
+8.1	19.28	18.89	19.78
+8.2	19.38	18.92	19.93
+8.3	19.39	18.95	19.8
+8.4	19.39	18.87	19.71
+8.5	19.32	19.0	19.77
+8.6	19.34	19.06	19.71
+8.7	19.37	19.16	19.77
+8.8	19.32	19.22	19.78
+8.9	19.33	19.24	19.76
+9.0	19.33	19.19	19.71
+9.1	19.44	19.32	19.82
+9.2	19.29	19.27	19.77
+9.3	19.36	19.36	19.85
+9.4	19.29	19.39	19.84
+9.5	19.17	19.42	19.75
+9.6	19.17	19.38	19.93
+9.7	19.14	19.31	19.78
+9.8	19.18	19.31	19.75
+9.9	19.2	19.25	19.66
+10.0	19.33	19.26	19.65
+10.1	19.25	19.28	19.81
+10.2	19.26	19.24	19.78
+10.3	19.31	19.17	19.56
+10.4	19.27	19.23	19.67
+10.5	19.45	19.1	19.86
+10.6	19.31	19.13	19.73
+10.7	19.29	19.12	19.81
+10.8	19.27	19.22	19.81
+10.9	19.15	19.13	19.63
+11.0	19.28	19.24	19.67
+11.1	19.28	19.08	19.79
+11.2	19.2	19.2	19.78
+11.3	19.37	19.29	19.74
+11.4	19.18	19.33	19.69
+11.5	19.33	19.21	19.88
+11.6	19.14	19.41	19.84
+11.7	19.28	19.34	19.74
+11.8	19.33	19.14	19.89
+11.9	19.32	19.15	19.68
+12.0	19.28	19.3	19.81
+12.1	19.37	19.2	19.76
+12.2	19.27	19.15	19.7
+12.3	19.34	19.13	19.82
+12.4	19.3	19.27	19.63
+12.5	19.24	19.2	19.65
+12.6	19.35	19.18	19.79
+12.7	19.37	19.34	19.77
+12.8	19.25	19.26	19.71
+12.9	19.33	19.16	19.68
+13.0	19.36	19.22	19.44
+13.1	19.48	19.22	19.55
+13.2	19.42	19.23	19.71
+13.3	19.46	19.25	19.59
+13.4	19.49	19.15	19.56
+13.5	19.42	19.27	19.51
+13.6	19.52	19.21	19.67
+13.7	19.6	19.12	19.63
+13.8	19.65	19.16	19.64
+13.9	19.54	19.33	19.73
+14.0	19.52	19.37	19.76
+14.1	19.54	19.3	19.68
+14.2	19.72	19.19	19.66
+14.3	19.61	19.33	19.67
+14.4	19.65	19.26	19.85
+14.5	19.71	19.28	19.67
+14.6	19.51	19.25	19.53
+14.7	19.56	19.24	19.52
+14.8	19.47	19.3	19.53
+14.9	19.4	19.33	19.58
+15.0	19.4	19.3	19.55
+15.1	19.49	19.22	19.48
+15.2	19.54	19.21	19.63
+15.3	19.58	19.19	19.57
+15.4	19.36	19.12	19.58
+15.5	19.47	19.13	19.7
+15.6	19.35	19.24	19.73
+15.7	19.29	19.32	19.7
+15.8	19.32	19.31	19.91
+15.9	19.35	19.19	19.74
+16.0	19.28	19.14	19.74
+16.1	19.23	19.21	19.75
+16.2	19.29	19.32	19.69
+16.3	19.37	19.44	19.71
+16.4	19.28	19.26	19.84
+16.5	19.24	19.24	19.69
+16.6	19.3	19.3	19.75
+16.7	19.24	19.32	19.8
+16.8	19.26	19.32	19.59
+16.9	19.3	19.31	19.75
+17.0	19.44	19.41	19.72
+17.1	19.19	19.3	19.75
+17.2	19.36	19.48	19.79
+17.3	19.3	19.39	19.71
+17.4	19.35	19.41	19.73
+17.5	19.21	19.35	19.52
+17.6	19.27	19.33	19.57
+17.7	19.39	19.39	19.67
+17.8	19.52	19.3	19.52
+17.9	19.46	19.17	19.56
+18.0	19.38	19.08	19.54
+18.1	19.52	19.23	19.55
+18.2	19.36	19.14	19.56
+18.3	19.3	19.3	19.56
+18.4	19.23	19.27	19.5
+18.5	19.28	19.26	19.46
+18.6	19.34	19.26	19.42
+18.7	19.35	19.39	19.66
+18.8	19.3	19.25	19.45
+18.9	19.15	19.28	19.6
+19.0	19.18	19.19	19.57
+19.1	19.26	19.18	19.45
+19.2	19.18	19.2	19.55
+19.3	19.15	19.33	19.62
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+19.5	19.19	19.27	19.55
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+19.7	19.36	19.3	19.51
+19.8	19.32	19.18	19.68
+19.9	19.3	19.41	19.64
+20.0	19.25	19.21	19.75
+20.1	19.22	19.27	19.73
+20.2	19.21	19.31	19.73
+20.3	19.23	19.25	19.73
+20.4	19.25	19.28	19.67
+20.5	19.29	19.37	19.6
+20.6	19.21	19.24	19.81
+20.7	19.31	19.4	19.63
+20.8	19.37	19.4	19.63
+20.9	19.49	19.34	19.48
+21.0	19.36	19.45	19.59
+21.1	19.35	19.25	19.55
+21.2	19.43	19.31	19.51
+21.3	19.46	19.42	19.53
+21.4	19.35	19.48	19.55
+21.5	19.34	19.4	19.53
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+21.7	19.58	19.52	19.48
+21.8	19.43	19.46	19.7
+21.9	19.42	19.38	19.56
+22.0	19.35	19.4	19.54
+22.1	19.48	19.47	19.49
+22.2	19.47	19.52	19.49
+22.3	19.36	19.49	19.45
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+22.5	19.35	19.52	19.58
+22.6	19.42	19.42	19.55
+22.7	19.44	19.39	19.51
+22.8	19.45	19.38	19.56
+22.9	19.29	19.54	19.5
+23.0	19.16	19.55	19.5
+23.1	19.14	19.43	19.35
+23.2	19.21	19.44	19.55
+23.3	19.16	19.43	19.46
+23.4	19.14	19.45	19.36
+23.5	19.21	19.5	19.19
+23.6	19.14	19.48	19.14
+23.7	19.19	19.54	19.29
+23.8	19.22	19.6	19.25
+23.9	19.28	19.5	19.36
+24.0	19.21	19.3	19.41
+24.1	19.13	19.19	19.47
+24.2	19.21	19.38	19.4
+24.3	19.23	19.21	19.39
+24.4	19.09	19.4	19.43
+24.5	19.19	19.39	19.5
+24.6	19.1	19.23	19.4
+24.7	19.14	19.32	19.38
+24.8	19.14	19.34	19.56
+24.9	19.2	19.41	19.58
+25.0	19.25	19.45	19.45
+25.1	19.17	19.55	19.47
+25.2	19.3	19.51	19.5
+25.3	19.2	19.53	19.47
+25.4	19.2	19.55	19.52
+25.5	19.15	19.48	19.54
+25.6	19.17	19.41	19.6
+25.7	19.16	19.23	19.5
+25.8	19.19	19.38	19.74
+25.9	19.17	19.32	19.55
+26.0	19.07	19.27	19.54
+26.1	19.19	19.51	19.63
+26.2	19.23	19.44	19.67
+26.3	19.17	19.45	19.41
+26.4	19.28	19.53	19.42
+26.5	19.18	19.48	19.56
+26.6	19.22	19.51	19.52
+26.7	19.18	19.45	19.55
+26.8	19.24	19.48	19.44
+26.9	19.16	19.43	19.46
+27.0	19.17	19.32	19.39
+27.1	19.12	19.42	19.27
+27.2	19.22	19.46	19.36
+27.3	19.17	19.38	19.42
+27.4	19.13	19.28	19.74
+27.5	19.16	19.45	19.56
+27.6	19.32	19.62	19.42
+27.7	19.2	19.41	19.43
+27.8	19.05	19.38	19.47
+27.9	19.43	19.4	19.66
+28.0	19.31	19.36	19.73
+28.1	19.32	19.36	19.68
+28.2	19.15	19.35	19.48
+28.3	19.15	19.42	19.49
+28.4	19.12	19.42	19.51
+28.5	19.09	19.34	19.44
+28.6	19.08	19.26	19.54
+28.7	19.04	19.4	19.53
+28.8	19.21	19.47	19.4
+28.9	19.1	19.54	19.51
+29.0	19.05	19.44	19.53
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+74.6	19.48	19.11	19.25
+74.7	19.4	19.08	19.1
+74.8	19.42	19.06	19.21
+74.9	19.29	19.13	19.31
+75.0	19.46	19.21	19.27
+75.1	19.3	19.05	19.31
+75.2	19.35	18.98	19.27
+75.3	19.33	19.03	19.25
+75.4	19.3	18.92	19.46
+75.5	19.34	19.06	19.43
+75.6	19.4	19.02	19.68
+75.7	19.39	19.1	19.68
+75.8	19.3	19.16	19.62
+75.9	19.19	19.14	19.51
+76.0	19.42	19.2	19.65
+76.1	19.38	19.06	19.48
+76.2	19.44	19.08	19.38
+76.3	19.41	19.05	19.26
+76.4	19.27	19.02	19.39
+76.5	19.34	19.15	19.22
+76.6	19.49	19.03	19.34
+76.7	19.34	19.01	19.4
+76.8	19.41	19.01	19.45
+76.9	19.55	19.17	19.45
+77.0	19.55	19.21	19.42
+77.1	19.58	19.16	19.38
+77.2	19.64	19.17	19.2
+77.3	19.49	19.19	19.2
+77.4	19.4	19.09	19.25
+77.5	19.49	19.3	19.38
+77.6	19.38	19.17	19.18
+77.7	19.36	19.2	19.19
+77.8	19.38	19.13	19.28
+77.9	19.34	19.21	19.26
+78.0	19.17	19.08	19.28
+78.1	19.32	19.16	19.21
+78.2	19.3	19.12	19.37
+78.3	19.3	19.05	19.27
+78.4	19.26	19.09	19.24
+78.5	19.28	19.04	19.14
+78.6	19.23	19.35	19.33
+78.7	19.37	19.17	19.4
+78.8	19.28	19.29	19.33
+78.9	19.28	19.37	19.37
+79.0	19.41	19.39	19.23
+79.1	19.33	19.36	19.31
+79.2	19.45	19.38	19.21
+79.3	19.34	19.44	19.28
+79.4	19.26	19.33	19.29
+79.5	19.38	19.32	19.16
+79.6	19.26	19.43	19.28
+79.7	19.24	19.47	19.29
+79.8	19.27	19.34	19.46
+79.9	19.18	19.4	19.44
+80.0	19.14	19.34	19.36
+80.1	19.31	19.25	19.4
+80.2	19.23	19.26	19.41
+80.3	19.32	19.39	19.46
+80.4	19.26	19.33	19.44
+80.5	19.24	19.35	19.39
+80.6	19.16	19.47	19.43
+80.7	19.26	19.45	19.51
+80.8	19.27	19.43	19.46
+80.9	19.3	19.31	19.32
+81.0	19.26	19.32	19.45
+81.1	19.27	19.29	19.42
+81.2	19.31	19.38	19.46
+81.3	19.31	19.3	19.45
+81.4	19.28	19.24	19.6
+81.5	19.23	19.27	19.46
+81.6	19.25	19.29	19.4
+81.7	19.34	19.31	19.35
+81.8	19.18	19.5	19.24
+81.9	19.24	19.27	19.31
+82.0	19.21	19.26	19.29
+82.1	19.2	19.21	19.14
+82.2	19.24	19.24	19.21
+82.3	19.19	19.23	19.3
+82.4	19.19	19.1	19.25
+82.5	19.24	19.05	19.42
+82.6	19.16	19.26	19.31
+82.7	19.16	19.23	19.38
+82.8	19.24	19.31	19.53
+82.9	19.23	19.28	19.38
+83.0	19.32	19.2	19.41
+83.1	19.26	19.2	19.43
+83.2	19.31	19.23	19.4
+83.3	19.23	19.26	19.55
+83.4	19.16	19.19	19.48
+83.5	19.08	19.26	19.2
+83.6	19.19	19.24	19.26
+83.7	19.27	19.37	19.34
+83.8	19.23	19.19	19.46
+83.9	19.25	19.22	19.49
+84.0	19.21	19.19	19.37
+84.1	19.26	19.31	19.31
+84.2	19.38	19.3	19.45
+84.3	19.3	19.34	19.47
+84.4	19.53	19.17	19.36
+84.5	19.31	19.28	19.34
+84.6	19.22	19.17	19.33
+84.7	19.3	19.33	19.35
+84.8	19.24	19.27	19.36
+84.9	19.25	19.32	19.38
+85.0	19.35	19.28	19.39
+85.1	19.23	19.39	19.46
+85.2	19.42	19.31	19.5
+85.3	19.38	19.28	19.35
+85.4	19.26	19.39	19.2
+85.5	19.2	19.37	19.22
+85.6	19.27	19.2	19.21
+85.7	19.29	19.19	19.15
+85.8	19.21	19.21	19.24
+85.9	19.24	19.36	19.3
+86.0	19.34	19.45	19.27
+86.1	19.27	19.28	19.09
+86.2	19.26	19.26	19.16
+86.3	19.3	19.3	19.21
+86.4	19.61	19.33	19.09
+86.5	19.48	19.28	19.2
+86.6	19.45	19.21	19.28
+86.7	19.55	19.21	19.32
+86.8	19.4	19.16	19.27
+86.9	19.44	19.25	19.33
+87.0	19.43	19.21	19.39
+87.1	19.48	19.33	19.54
+87.2	19.5	19.26	19.43
+87.3	19.44	19.19	19.33
+87.4	19.35	19.18	19.47
+87.5	19.37	19.2	19.35
+87.6	19.52	19.14	19.28
+87.7	19.57	19.11	19.27
+87.8	19.48	19.21	19.35
+87.9	19.43	19.28	19.38
+88.0	19.38	19.24	19.24
+88.1	19.41	19.13	19.31
+88.2	19.34	19.27	19.12
+88.3	19.29	19.3	19.05
+88.4	19.45	19.18	19.1
+88.5	19.54	19.19	19.14
+88.6	19.43	19.13	19.17
+88.7	19.33	19.23	19.28
+88.8	19.41	19.2	19.25
+88.9	19.41	19.3	19.21
+89.0	19.43	19.38	19.21
+89.1	19.57	19.33	19.05
+89.2	19.46	19.29	19.14
+89.3	19.45	19.16	19.04
+89.4	19.42	19.21	19.2
+89.5	19.3	19.12	19.1
+89.6	19.44	19.15	19.18
+89.7	19.52	19.18	19.28
+89.8	19.53	19.18	19.29
+89.9	19.56	19.17	19.28
+90.0	19.48	19.22	19.16
+90.1	19.56	19.14	19.34
+90.2	19.54	19.18	19.32
+90.3	19.42	19.2	19.28
+90.4	19.45	19.25	19.35
+90.5	19.53	19.24	19.26
+90.6	19.44	19.21	19.19
+90.7	19.41	19.31	19.23
+90.8	19.41	19.33	19.29
+90.9	19.44	19.25	19.18
+91.0	19.4	19.19	19.13
+91.1	19.28	19.18	19.12
+91.2	19.35	19.26	19.14
+91.3	19.41	19.24	19.23
+91.4	19.43	19.18	19.13
+91.5	19.34	19.08	19.26
+91.6	19.32	19.03	19.29
+91.7	19.35	19.2	19.19
+91.8	19.51	19.13	19.21
+91.9	19.36	19.22	19.13
+92.0	19.38	19.23	19.14
+92.1	19.43	19.26	19.17
+92.2	19.45	19.18	19.2
+92.3	19.42	19.2	19.27
+92.4	19.34	19.23	19.2
+92.5	19.27	19.1	19.38
+92.6	19.24	19.18	19.26
+92.7	19.4	19.25	19.39
+92.8	19.43	19.23	19.43
+92.9	19.44	19.33	19.35
+93.0	19.51	19.22	19.34
+93.1	19.32	19.28	19.3
+93.2	19.3	19.24	19.23
+93.3	19.34	19.3	19.11
+93.4	19.45	19.13	19.23
+93.5	19.33	19.17	19.25
+93.6	19.32	19.18	19.13
+93.7	19.36	19.17	19.37
+93.8	19.31	19.13	19.43
+93.9	19.36	19.18	19.35
+94.0	19.32	19.19	19.49
+94.1	19.3	19.14	19.59
+94.2	19.29	19.26	19.67
+94.3	19.18	19.33	19.58
+94.4	19.26	19.25	19.49
+94.5	19.34	19.33	19.32
+94.6	19.22	19.25	19.28
+94.7	19.26	19.29	19.19
+94.8	19.25	19.26	19.33
+94.9	19.28	19.26	19.2
+95.0	19.25	19.37	19.3
+95.1	19.35	19.37	19.35
+95.2	19.44	19.3	19.29
+95.3	19.3	19.3	19.43
+95.4	19.54	19.26	19.35
+95.5	19.53	19.32	19.27
+95.6	19.48	19.26	19.27
+95.7	19.51	19.21	19.38
+95.8	19.52	19.27	19.37
+95.9	19.52	19.24	19.25
+96.0	19.51	19.27	19.45
+96.1	19.42	19.18	19.25
+96.2	19.51	19.11	19.34
+96.3	19.38	19.28	19.21
+96.4	19.36	19.25	19.28
+96.5	19.44	19.17	19.34
+96.6	19.48	19.06	19.26
+96.7	19.39	19.11	19.34
+96.8	19.35	19.19	19.34
+96.9	19.38	19.22	19.44
+97.0	19.37	19.29	19.49
+97.1	19.17	19.24	19.39
+97.2	19.35	19.31	19.26
+97.3	19.36	19.19	19.31
+97.4	19.48	19.21	19.26
+97.5	19.45	19.18	19.28
+97.6	19.49	19.23	19.37
+97.7	19.39	19.23	19.42
+97.8	19.32	19.25	19.31
+97.9	19.24	19.13	19.18
+98.0	19.3	19.17	19.29
+98.1	19.34	19.26	19.25
+98.2	19.36	19.2	19.18
+98.3	19.29	19.25	19.19
+98.4	19.36	19.29	19.22
+98.5	19.47	19.28	19.22
+98.6	19.45	19.34	19.32
+98.7	19.39	19.22	19.46
+98.8	19.42	19.17	19.36
+98.9	19.39	19.22	19.48
+99.0	19.36	19.2	19.4
+99.1	19.36	19.16	19.48
+99.2	19.4	19.11	19.34
+99.3	19.39	19.25	19.26
+99.4	19.34	19.16	19.24
+99.5	19.49	19.17	19.3
+99.6	19.55	19.07	19.26
+99.7	19.47	19.1	19.19
+99.8	19.45	19.26	19.42
+99.9	19.29	19.2	19.33
+100.0	19.33	19.28	19.32

atlas_1000_analysis/1bkp_A/1bkp_A_pLDDT.tsv

@@ -0,0 +1,279 @@
+seq	pLDDT
+T	87.38
+Q	91.81
+F	98.49
+D	98.5
+K	98.54
+Q	98.67
+Y	98.72
+N	98.64
+S	98.68
+I	98.71
+I	98.77
+K	98.61
+D	98.67
+I	98.63
+I	98.51
+N	98.42
+N	98.54
+G	98.33
+I	98.5
+S	98.36
+D	97.64
+E	97.56
+E	97.23
+F	96.68
+D	95.68
+V	95.38
+R	93.08
+T	92.86
+K	95.2
+W	95.61
+D	90.94
+S	92.96
+D	95.07
+G	94.75
+T	96.97
+P	97.36
+A	97.5
+H	98.22
+T	98.55
+L	98.67
+S	98.55
+V	98.68
+I	98.71
+S	98.5
+K	98.7
+Q	98.76
+M	98.82
+R	98.8
+F	98.71
+D	98.3
+N	98.41
+S	98.05
+E	98.2
+V	98.09
+P	98.48
+I	98.68
+L	98.6
+T	98.64
+T	98.23
+K	98.01
+K	98.14
+V	98.3
+A	98.19
+W	98.56
+K	98.45
+T	98.58
+A	98.72
+I	98.8
+K	98.79
+E	98.77
+L	98.81
+L	98.79
+W	98.79
+I	98.81
+W	98.85
+Q	98.65
+L	98.29
+K	98.44
+S	98.19
+N	97.96
+D	98.37
+V	98.31
+N	98.27
+D	98.02
+L	97.29
+N	98.16
+M	98.11
+M	97.89
+G	97.91
+V	97.78
+H	97.27
+I	94.89
+W	96.19
+D	95.83
+Q	91.8
+W	94.15
+K	96.86
+Q	97.56
+E	97.62
+D	97.69
+G	97.77
+T	98.46
+I	98.23
+G	98.22
+H	98.44
+A	98.32
+Y	98.6
+G	98.55
+F	98.66
+Q	98.81
+L	98.8
+G	98.56
+K	98.55
+K	98.54
+N	97.97
+R	97.98
+S	98.22
+L	97.92
+N	97.25
+G	96.91
+E	97.66
+K	98.36
+V	98.62
+D	98.74
+Q	98.72
+V	98.76
+D	98.74
+Y	98.83
+L	98.86
+L	98.84
+H	98.78
+Q	98.82
+L	98.78
+K	98.68
+N	98.65
+N	98.59
+P	98.38
+S	98.47
+S	98.62
+R	98.41
+R	98.5
+H	98.82
+I	98.86
+T	98.85
+M	98.8
+L	98.73
+W	98.65
+N	98.48
+P	98.3
+D	98.4
+E	98.23
+L	98.24
+D	98.16
+A	98.13
+M	98.21
+A	95.62
+L	93.08
+T	96.74
+P	97.61
+C	97.66
+V	98.45
+Y	98.69
+E	98.8
+T	98.92
+Q	98.92
+W	98.91
+Y	98.87
+V	98.84
+K	98.59
+H	98.31
+G	98.31
+K	98.86
+L	98.91
+H	98.89
+L	98.93
+E	98.93
+V	98.87
+R	98.89
+A	98.79
+R	98.47
+S	97.52
+N	98.11
+D	97.71
+M	98.53
+A	97.71
+L	95.52
+G	96.69
+N	98.64
+P	98.56
+F	98.56
+N	98.69
+V	98.82
+F	98.87
+Q	98.83
+Y	98.89
+N	98.89
+V	98.9
+L	98.92
+Q	98.92
+R	98.87
+M	98.9
+I	98.89
+A	98.87
+Q	98.83
+V	98.79
+T	98.77
+G	98.64
+Y	98.79
+E	98.72
+L	98.84
+G	98.74
+E	98.7
+Y	98.9
+I	98.9
+F	98.87
+N	98.86
+I	98.81
+G	98.52
+D	98.51
+C	98.29
+H	98.61
+V	98.56
+Y	98.45
+T	97.94
+R	98.25
+H	98.25
+I	98.42
+D	98.15
+N	98.37
+L	98.46
+K	98.47
+I	98.28
+Q	98.22
+M	98.12
+E	97.97
+R	97.97
+E	97.58
+Q	98.11
+F	98.26
+E	98.15
+A	98.28
+P	98.37
+E	98.35
+L	98.62
+W	98.72
+I	98.74
+N	98.67
+P	98.43
+E	98.54
+V	98.57
+K	98.52
+D	98.63
+F	98.64
+Y	98.65
+D	98.63
+F	98.7
+T	98.55
+I	98.25
+D	98.36
+D	98.69
+F	98.76
+K	98.6
+L	98.14
+I	98.48
+N	98.06
+Y	98.28
+K	98.32
+H	98.28
+G	97.28
+D	96.98
+K	95.81
+L	95.24
+L	94.4
+F	95.22
+E	92.88
+V	88.18
+A	90.18
+V	81.61

atlas_1000_analysis/1bkp_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/1bkp_A/extract.done

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

atlas_1000_analysis/1btk_A/1btk_A_Bfactor.tsv

@@ -0,0 +1,170 @@
+Bfactor
+33.69
+27.93
+21.45
+17.58
+11.2
+10.24
+9.24
+8.09
+8.58
+10.22
+13.64
+14.66
+22.25
+38.21
+44.54
+52.29
+55.68
+49.02
+45.79
+42.98
+37.73
+28.21
+20.9
+16.32
+16.65
+12.89
+12.33
+8.78
+11.22
+11.18
+11.41
+14.81
+16.4
+16.05
+16.19
+13.09
+13.58
+13.36
+14.6
+17.72
+13.22
+19.82
+18.86
+28.47
+27.62
+22.31
+23.59
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+""
+""
+""
+""
+""
+""
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atlas_1000_analysis/1btk_A/1btk_A_Neq.tsv

@@ -0,0 +1,170 @@
+seq	Neq_R1	Neq_R2	Neq_R3
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+V	1.43	1.359	1.359
+I	1.026	1.031	1.021
+L	1.669	1.647	1.803
+E	1.0	1.003	1.0
+S	1.0	1.0	1.0
+I	1.004	1.002	1.022
+F	1.0	1.0	1.0
+L	1.0	1.0	1.0
+K	1.0	1.0	1.0
+R	1.0	1.0	1.0
+S	1.329	2.077	1.9
+Q	2.448	3.45	3.105
+Q	1.849	2.451	1.677
+K	1.733	2.6	1.594
+K	1.846	2.31	2.134
+K	2.113	2.413	1.903
+T	2.204	2.136	2.687
+S	1.078	1.086	1.143
+P	1.611	1.04	1.584
+L	1.51	1.201	1.076
+N	1.909	1.62	1.004
+F	1.412	1.229	1.075
+K	1.706	1.58	1.016
+K	1.0	1.001	1.001
+C	1.0	1.0	1.0
+L	1.0	1.0	1.001
+F	1.0	1.0	1.0
+L	1.0	1.0	1.0
+L	1.028	1.002	1.046
+T	1.028	1.002	1.045
+V	1.028	1.002	1.045
+H	1.561	1.557	1.539
+K	1.033	1.028	1.021
+L	1.0	1.0	1.0
+S	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+E	1.0	1.0	1.0
+Y	1.001	1.004	1.004
+D	1.001	1.001	1.0
+F	1.0	1.0	1.0
+E	1.835	1.98	1.997
+R	1.0	1.0	1.0
+G	1.0	1.0	1.0
+R	1.0	1.001	1.0
+R	1.388	1.899	1.666
+G	1.032	1.047	1.029
+S	1.0	1.0	1.0
+K	1.447	1.65	1.427
+K	1.161	1.315	1.144
+G	1.13	1.039	1.076
+S	1.203	1.332	1.157
+I	1.0	1.0	1.0
+D	1.0	1.0	1.0
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+K	2.393	3.102	2.384
+I	4.11	4.204	4.114
+T	1.006	1.001	1.0
+C	1.1	1.089	1.06
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+T	1.0	1.0	1.0
+V	1.0	1.0	1.0
+V	1.004	1.0	1.001
+P	1.0	1.0	1.0
+E	1.0	1.0	1.399
+K	1.201	1.209	1.438
+N	4.022	4.04	1.612
+P	1.0	1.0	1.406
+P	1.0	1.0	1.0
+P	1.0	1.0	1.0
+E	1.0	1.0	1.0
+R	4.171	4.267	4.455
+Q	1.039	1.034	1.015
+I	1.0	1.004	1.016
+P	1.104	1.036	1.12
+R	1.259	1.001	1.8
+R	1.28	1.001	3.078
+G	3.585	2.78	5.3
+E	2.121	1.747	7.359
+E	1.57	1.972	4.81
+S	1.105	1.256	3.04
+S	1.062	1.005	1.342
+E	1.007	1.0	1.194
+M	1.049	1.0	1.003
+E	1.001	1.001	1.004
+Q	1.0	1.003	1.007
+I	1.001	1.001	1.003
+S	1.0	1.001	1.0
+I	1.005	1.004	1.013
+I	1.013	1.029	1.203
+E	3.434	2.874	3.443
+R	1.032	1.019	1.027
+F	1.461	1.834	1.498
+P	1.0	1.0	1.0
+Y	2.929	2.949	3.204
+P	1.0	1.0	1.0
+F	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+V	1.0	1.002	1.0
+V	1.0	1.169	1.002
+Y	1.0	1.213	1.0
+D	1.08	1.407	1.062
+E	1.399	1.375	1.428
+G	1.358	1.517	1.361
+P	1.479	1.265	1.521
+L	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+V	1.0	1.0	1.0
+F	1.0	1.0	1.0
+S	1.0	1.0	1.0
+P	1.0	1.0	1.0
+T	1.52	1.467	1.485
+E	1.111	1.129	1.11
+E	1.0	1.0	1.0
+L	1.0	1.0	1.0
+R	1.0	1.0	1.0
+K	1.0	1.0	1.0
+R	1.0	1.0	1.0
+W	1.0	1.0	1.0
+I	1.0	1.0	1.0
+H	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+L	1.0	1.0	1.0
+K	1.0	1.0	1.0
+N	1.0	1.0	1.0
+V	1.001	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.0	1.0
+Y	3.496	3.389	3.298
+N	2.706	2.766	2.658
+S	1.829	1.682	1.735
+D	3.384	3.199	3.32
+L	1.078	1.03	1.029
+V	1.545	1.421	1.344
+Q	1.007	1.018	1.007
+K	1.018	1.029	1.011
+Y	1.039	1.039	1.019
+H	1.015	1.001	1.006
+P	1.005	1.0	1.0
+C	1.723	1.901	1.951
+F	1.005	1.001	1.003
+W	1.0	1.0	1.0
+I	1.744	1.749	1.676
+D	1.003	1.149	1.01
+G	1.0	1.145	1.005
+Q	1.0	1.14	1.004
+Y	2.02	1.044	1.03
+L	2.013	2.617	1.026
+C	3.804	3.486	1.967
+C	2.143	2.272	1.0
+S	1.0	2.56	1.0
+Q	1.0	1.033	1.001
+T	1.092	1.036	1.025
+A	1.152	1.227	1.271
+K	1.036	1.049	1.083
+N	1.943	1.791	1.9
+A	1.159	1.113	1.172
+M	1.017	1.011	1.079
+G	1.0	1.0	1.017
+C	1.0	1.0	1.0
+Q	1.416	1.388	1.413
+I	1.0	1.0	1.387
+L	1.497	1.283	2.018
+E	1.0	1.0	1.0
+N	1.0	1.0	1.0

atlas_1000_analysis/1btk_A/1btk_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.35	0.95	0.89
+0.2	1.5	1.04	1.13
+0.3	1.31	1.25	1.16
+0.4	1.11	1.31	1.21
+0.5	1.37	1.52	1.18
+0.6	1.64	1.36	1.46
+0.7	1.12	1.36	1.26
+0.8	1.34	1.34	1.53
+0.9	1.19	1.14	1.66
+1.0	1.4	1.15	1.38
+1.1	1.16	1.22	1.65
+1.2	1.2	1.18	1.36
+1.3	1.28	1.35	1.18
+1.4	1.17	1.42	1.32
+1.5	1.63	1.36	1.56
+1.6	1.34	1.41	1.89
+1.7	1.49	1.67	1.44
+1.8	1.54	1.58	1.44
+1.9	1.38	1.8	1.6
+2.0	1.36	1.55	1.64
+2.1	1.5	1.7	1.52
+2.2	1.65	1.53	1.73
+2.3	1.74	1.55	1.68
+2.4	1.63	1.59	1.67
+2.5	2.24	1.69	1.49
+2.6	2.14	1.65	1.73
+2.7	2.3	1.44	1.95
+2.8	1.87	1.63	1.68
+2.9	2.04	1.95	1.79
+3.0	2.17	2.4	1.62
+3.1	2.18	2.26	1.57
+3.2	2.05	2.35	1.19
+3.3	2.47	1.95	1.57
+3.4	2.35	1.89	1.57
+3.5	2.21	1.99	1.54
+3.6	2.33	2.23	1.68
+3.7	2.45	2.2	1.56
+3.8	2.39	2.31	1.7
+3.9	2.21	2.11	1.81
+4.0	2.33	2.14	1.57
+4.1	2.76	2.08	1.67
+4.2	2.05	2.17	1.66
+4.3	1.91	2.04	1.46
+4.4	2.27	1.89	1.47
+4.5	1.9	1.86	1.89
+4.6	2.33	1.74	1.74
+4.7	2.28	1.71	1.74
+4.8	2.56	2.0	1.81
+4.9	1.97	1.75	1.71
+5.0	2.39	2.06	1.81
+5.1	2.22	1.79	1.57
+5.2	2.5	2.04	1.69
+5.3	2.16	2.36	1.61
+5.4	2.26	1.86	1.81
+5.5	2.05	2.38	1.22
+5.6	2.17	2.04	1.73
+5.7	2.17	2.04	1.7
+5.8	2.41	2.16	1.97
+5.9	2.74	1.72	2.17
+6.0	2.71	1.99	2.15
+6.1	2.42	1.77	1.92
+6.2	2.35	2.01	1.75
+6.3	2.8	2.22	2.09
+6.4	2.49	2.09	1.75
+6.5	2.22	2.16	2.12
+6.6	2.54	2.24	2.23
+6.7	2.32	2.14	2.07
+6.8	2.16	2.01	1.85
+6.9	2.38	2.21	2.06
+7.0	2.27	2.29	2.33
+7.1	2.36	2.28	2.1
+7.2	2.02	1.79	1.92
+7.3	1.97	1.97	1.84
+7.4	2.06	2.06	1.68
+7.5	2.06	2.32	1.97
+7.6	2.04	2.03	1.88
+7.7	1.99	2.18	1.78
+7.8	1.92	1.9	2.35
+7.9	2.05	2.42	1.9
+8.0	1.97	2.03	2.11
+8.1	1.85	2.2	1.68
+8.2	2.06	2.07	1.86
+8.3	1.99	2.13	2.03
+8.4	2.2	2.57	2.19
+8.5	2.17	2.39	2.01
+8.6	2.35	2.49	2.29
+8.7	2.11	2.51	2.3
+8.8	2.17	2.32	2.53
+8.9	2.44	2.27	2.22
+9.0	2.59	2.33	1.86
+9.1	2.45	2.38	2.32
+9.2	2.36	2.01	2.32
+9.3	2.06	2.14	2.41
+9.4	2.16	1.95	2.55
+9.5	2.12	1.77	2.32
+9.6	2.12	1.91	2.16
+9.7	2.23	1.67	2.23
+9.8	1.98	2.02	1.82
+9.9	2.14	1.81	2.18
+10.0	1.88	2.47	2.29
+10.1	2.04	2.29	2.06
+10.2	2.32	2.29	2.57
+10.3	2.15	1.82	2.27
+10.4	2.01	1.91	2.02
+10.5	1.91	2.05	2.1
+10.6	2.16	2.18	2.11
+10.7	2.02	2.31	2.06
+10.8	1.81	2.35	1.89
+10.9	1.97	1.99	2.12
+11.0	1.86	1.87	2.12
+11.1	2.05	1.76	2.27
+11.2	1.85	2.19	2.14
+11.3	2.08	2.15	2.28
+11.4	2.08	2.22	2.2
+11.5	1.75	2.06	2.04
+11.6	1.83	2.09	1.8
+11.7	2.04	1.95	2.11
+11.8	2.45	2.41	2.11
+11.9	2.26	1.89	2.2
+12.0	2.26	2.28	2.02
+12.1	2.01	2.29	2.04
+12.2	1.9	2.44	2.32
+12.3	2.24	2.05	1.84
+12.4	2.1	2.19	2.28
+12.5	2.41	2.07	2.63
+12.6	2.43	2.2	2.35
+12.7	2.57	2.04	2.07
+12.8	2.2	2.43	1.89
+12.9	2.11	2.46	1.91
+13.0	2.07	2.51	2.55
+13.1	2.21	2.26	2.1
+13.2	2.41	2.1	1.94
+13.3	2.25	2.11	1.98
+13.4	2.42	2.19	1.86
+13.5	2.26	2.22	1.9
+13.6	2.42	1.98	1.98
+13.7	2.23	2.01	1.88
+13.8	2.41	1.94	1.86
+13.9	2.28	2.1	1.78
+14.0	2.15	1.93	1.86
+14.1	2.1	1.66	2.11
+14.2	2.66	1.45	1.86
+14.3	2.3	1.41	2.37
+14.4	2.21	1.64	1.81
+14.5	2.09	1.56	1.95
+14.6	2.01	1.71	1.88
+14.7	2.04	1.86	1.75
+14.8	2.26	1.76	2.01
+14.9	2.09	1.55	1.99
+15.0	2.23	1.76	1.79
+15.1	1.99	1.61	2.12
+15.2	2.08	1.61	1.88
+15.3	2.11	1.64	2.16
+15.4	2.27	1.95	1.74
+15.5	2.48	1.97	1.88
+15.6	2.15	1.8	1.96
+15.7	2.25	1.82	1.94
+15.8	1.96	1.89	2.05
+15.9	1.98	2.1	1.86
+16.0	2.24	2.23	1.88
+16.1	2.49	2.07	2.04
+16.2	2.31	2.3	1.94
+16.3	2.03	2.33	1.77
+16.4	2.4	1.73	2.12
+16.5	2.13	1.97	2.1
+16.6	2.05	2.03	1.85
+16.7	2.12	2.22	1.78
+16.8	2.13	1.99	1.73
+16.9	2.48	2.02	1.71
+17.0	2.35	1.99	2.04
+17.1	2.38	1.98	2.1
+17.2	2.3	2.1	2.07
+17.3	2.68	2.01	2.03
+17.4	2.55	1.95	1.94
+17.5	2.44	1.92	1.99
+17.6	2.68	1.83	2.31
+17.7	2.46	1.91	1.96
+17.8	2.47	1.96	2.23
+17.9	2.33	2.06	2.1
+18.0	1.94	1.97	2.23
+18.1	2.54	2.06	1.9
+18.2	2.19	2.02	1.84
+18.3	1.98	2.05	2.04
+18.4	2.03	1.97	2.23
+18.5	2.12	2.16	1.95
+18.6	2.19	2.43	2.09
+18.7	2.34	2.64	2.22
+18.8	2.08	2.27	2.23
+18.9	2.2	2.03	1.94
+19.0	2.07	2.45	2.52
+19.1	2.41	2.38	2.04
+19.2	2.82	2.49	2.02
+19.3	2.34	2.37	2.28
+19.4	2.49	2.5	2.34
+19.5	2.33	2.51	2.22
+19.6	2.86	2.26	2.47
+19.7	2.55	2.0	2.62
+19.8	2.33	2.18	2.93
+19.9	2.34	2.3	2.14
+20.0	2.51	2.0	2.92
+20.1	2.69	1.98	2.34
+20.2	2.61	2.39	2.33
+20.3	2.15	2.08	1.95
+20.4	2.53	1.78	2.03
+20.5	2.42	2.04	2.01
+20.6	2.76	2.11	2.1
+20.7	2.69	1.98	2.47
+20.8	2.18	2.33	2.41
+20.9	2.23	2.19	1.99
+21.0	2.56	2.12	2.36
+21.1	2.34	2.16	2.64
+21.2	2.54	2.34	2.67
+21.3	2.37	2.17	2.79
+21.4	2.14	2.05	2.58
+21.5	2.33	2.1	2.23
+21.6	2.22	2.03	2.58
+21.7	2.17	2.11	2.5
+21.8	2.54	2.41	2.05
+21.9	2.39	2.42	2.47
+22.0	2.86	2.17	2.4
+22.1	2.32	2.1	2.49
+22.2	2.4	1.99	2.52
+22.3	2.38	1.93	2.95
+22.4	2.63	1.78	2.27
+22.5	2.5	1.91	2.47
+22.6	2.75	1.92	2.26
+22.7	2.72	1.72	2.23
+22.8	2.43	1.61	2.32
+22.9	2.36	1.56	2.83
+23.0	2.08	1.58	2.6
+23.1	2.21	1.7	2.68
+23.2	2.33	1.99	2.52
+23.3	2.03	1.57	2.55
+23.4	2.05	1.78	2.33
+23.5	2.32	2.11	2.17
+23.6	1.87	2.04	2.5
+23.7	2.08	2.29	2.54
+23.8	2.11	2.2	2.35
+23.9	2.36	2.28	2.59
+24.0	2.37	2.05	1.91
+24.1	2.09	2.25	2.15
+24.2	2.42	1.91	2.16
+24.3	2.26	2.16	2.33
+24.4	2.12	2.27	1.94
+24.5	1.91	2.11	2.19
+24.6	2.06	2.41	1.92
+24.7	2.08	2.2	2.16
+24.8	2.02	2.09	2.22
+24.9	1.87	2.05	1.87
+25.0	1.94	2.24	1.8
+25.1	1.93	2.22	1.96
+25.2	2.23	2.09	2.06
+25.3	1.92	2.21	2.14
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+70.8	2.1	2.48	2.35
+70.9	2.75	2.38	2.23
+71.0	2.45	2.39	2.19
+71.1	2.63	2.46	1.86
+71.2	2.42	2.36	2.12
+71.3	2.63	2.13	2.37
+71.4	2.54	2.26	2.33
+71.5	2.89	2.46	2.13
+71.6	2.35	2.42	2.55
+71.7	2.39	2.15	2.43
+71.8	2.45	2.42	2.48
+71.9	2.42	2.39	2.16
+72.0	2.28	2.33	2.49
+72.1	1.95	2.08	2.08
+72.2	1.78	2.1	1.91
+72.3	1.61	1.97	2.05
+72.4	1.99	2.08	1.94
+72.5	2.08	2.28	1.95
+72.6	2.03	2.06	2.06
+72.7	1.87	2.67	2.01
+72.8	2.05	2.2	1.73
+72.9	2.33	2.31	1.85
+73.0	2.05	2.6	2.18
+73.1	2.22	2.36	2.2
+73.2	1.99	2.48	2.1
+73.3	2.32	2.61	1.95
+73.4	2.01	2.31	2.05
+73.5	1.93	2.3	2.27
+73.6	2.04	2.1	1.96
+73.7	2.15	2.0	2.17
+73.8	2.05	2.09	2.1
+73.9	1.98	2.21	1.85
+74.0	2.16	2.24	2.24
+74.1	1.95	2.4	2.03
+74.2	2.05	2.08	2.3
+74.3	2.08	2.16	2.17
+74.4	2.0	2.21	2.24
+74.5	2.1	2.04	2.38
+74.6	2.37	2.0	1.95
+74.7	2.15	2.06	1.84
+74.8	2.11	2.29	1.91
+74.9	1.9	2.37	2.2
+75.0	1.91	2.3	2.22
+75.1	2.12	2.15	2.06
+75.2	2.06	2.35	2.27
+75.3	2.07	2.19	2.02
+75.4	2.17	2.19	2.38
+75.5	2.35	1.97	2.01
+75.6	2.23	2.3	2.14
+75.7	2.01	2.03	2.11
+75.8	2.18	1.92	2.25
+75.9	2.26	1.95	2.25
+76.0	2.51	2.35	2.25
+76.1	2.16	2.15	2.13
+76.2	2.08	2.49	2.67
+76.3	2.42	2.15	2.49
+76.4	2.6	2.05	2.33
+76.5	2.04	1.9	2.36
+76.6	2.2	1.84	2.52
+76.7	2.4	1.9	2.31
+76.8	2.4	1.71	2.32
+76.9	2.14	1.76	2.07
+77.0	2.49	1.8	2.11
+77.1	2.44	1.86	2.06
+77.2	2.26	1.69	2.21
+77.3	2.31	1.8	2.2
+77.4	2.32	1.96	2.14
+77.5	2.47	1.98	2.15
+77.6	2.27	2.19	1.94
+77.7	2.58	2.01	2.35
+77.8	2.62	2.01	2.04
+77.9	2.31	1.89	2.3
+78.0	2.33	1.87	2.27
+78.1	2.37	2.11	2.21
+78.2	2.43	2.28	2.03
+78.3	2.63	2.37	2.02
+78.4	2.6	2.34	2.05
+78.5	2.63	2.37	2.14
+78.6	2.12	2.11	2.12
+78.7	2.17	2.17	2.1
+78.8	2.04	2.16	2.16
+78.9	1.9	2.12	2.2
+79.0	2.14	2.08	1.92
+79.1	2.14	2.06	2.37
+79.2	2.53	1.9	2.19
+79.3	2.77	2.04	2.28
+79.4	2.61	2.31	2.52
+79.5	2.57	2.18	2.44
+79.6	2.61	2.02	2.41
+79.7	2.33	1.89	2.48
+79.8	2.49	2.08	2.13
+79.9	2.53	2.16	2.08
+80.0	2.53	2.27	1.87
+80.1	2.56	1.87	2.11
+80.2	2.57	1.77	2.03
+80.3	2.37	1.76	1.91
+80.4	2.3	1.6	2.11
+80.5	2.37	1.82	2.29
+80.6	2.53	2.18	2.3
+80.7	2.74	2.19	2.53
+80.8	2.42	1.93	2.26
+80.9	2.31	2.09	2.86
+81.0	2.53	1.97	2.43
+81.1	2.28	2.1	2.38
+81.2	2.61	1.85	1.99
+81.3	2.53	2.05	2.38
+81.4	2.26	2.94	2.37
+81.5	2.54	2.26	2.13
+81.6	2.42	1.91	1.91
+81.7	2.7	2.1	2.0
+81.8	2.29	1.93	2.19
+81.9	2.64	2.32	2.15
+82.0	2.41	2.02	2.3
+82.1	2.38	2.2	2.41
+82.2	2.33	2.2	2.26
+82.3	2.61	2.34	2.44
+82.4	2.88	2.19	2.46
+82.5	2.63	2.25	2.35
+82.6	2.57	1.77	2.7
+82.7	2.45	1.99	2.6
+82.8	2.57	1.91	2.38
+82.9	2.69	2.3	2.36
+83.0	2.76	2.02	2.24
+83.1	2.68	2.06	2.31
+83.2	2.25	1.87	2.51
+83.3	2.46	2.25	2.32
+83.4	2.14	2.13	2.13
+83.5	2.16	2.09	1.86
+83.6	2.14	2.03	1.84
+83.7	2.23	2.03	1.89
+83.8	2.23	2.12	2.21
+83.9	2.0	2.17	1.98
+84.0	1.99	2.15	1.98
+84.1	2.38	2.29	2.02
+84.2	2.49	2.13	1.96
+84.3	2.25	2.12	2.12
+84.4	2.38	2.24	1.62
+84.5	2.32	2.32	1.7
+84.6	1.99	2.36	1.86
+84.7	2.17	2.02	1.94
+84.8	1.83	2.09	1.71
+84.9	1.92	2.28	1.77
+85.0	1.88	1.97	1.82
+85.1	1.93	1.93	1.62
+85.2	1.97	2.07	2.01
+85.3	2.13	2.26	1.76
+85.4	2.12	2.16	1.74
+85.5	2.24	1.94	1.72
+85.6	2.56	2.25	1.96
+85.7	2.27	2.19	1.9
+85.8	2.11	2.33	1.55
+85.9	2.03	2.2	1.74
+86.0	2.51	2.04	2.0
+86.1	2.16	2.35	1.48
+86.2	2.04	2.0	1.41
+86.3	2.1	2.17	1.76
+86.4	2.1	2.13	1.85
+86.5	1.97	2.07	1.67
+86.6	2.06	2.41	1.38
+86.7	2.17	2.35	1.46
+86.8	1.71	2.35	1.65
+86.9	2.12	2.45	1.6
+87.0	1.85	2.08	1.75
+87.1	1.63	2.21	1.5
+87.2	1.82	2.32	1.45
+87.3	2.03	2.08	1.64
+87.4	2.09	2.28	1.7
+87.5	2.12	2.29	1.31
+87.6	2.79	2.2	1.41
+87.7	2.29	2.35	1.24
+87.8	2.22	2.03	1.36
+87.9	2.71	1.88	1.51
+88.0	2.45	1.8	1.48
+88.1	2.76	1.74	1.52
+88.2	2.5	2.47	1.68
+88.3	2.69	2.06	1.44
+88.4	2.63	2.16	1.83
+88.5	2.65	1.95	1.74
+88.6	2.65	1.72	1.78
+88.7	2.56	2.07	1.72
+88.8	2.89	1.82	1.77
+88.9	3.07	1.6	1.74
+89.0	2.81	1.69	1.87
+89.1	3.04	1.71	1.99
+89.2	2.95	1.58	1.44
+89.3	3.17	1.29	1.58
+89.4	2.97	1.82	1.77
+89.5	2.95	1.83	1.57
+89.6	2.21	1.69	1.79
+89.7	2.28	1.79	1.44
+89.8	2.15	1.58	1.53
+89.9	2.18	1.62	1.43
+90.0	2.3	2.08	1.44
+90.1	2.39	1.8	1.68
+90.2	2.57	1.27	1.46
+90.3	2.39	1.43	1.69
+90.4	2.33	1.55	1.81
+90.5	2.51	1.78	1.69
+90.6	2.56	1.99	1.89
+90.7	2.46	1.91	1.94
+90.8	2.27	2.07	2.59
+90.9	2.0	1.72	2.42
+91.0	2.31	2.09	2.39
+91.1	2.26	1.82	2.37
+91.2	2.19	1.97	2.39
+91.3	2.18	1.99	3.0
+91.4	2.02	2.1	2.65
+91.5	1.68	1.89	2.91
+91.6	1.99	1.89	2.64
+91.7	2.02	2.24	2.48
+91.8	2.31	1.91	2.85
+91.9	2.18	1.77	2.83
+92.0	2.36	2.15	2.57
+92.1	2.51	1.87	2.56
+92.2	2.36	1.71	2.2
+92.3	2.12	1.97	2.47
+92.4	2.24	2.12	2.46
+92.5	2.34	2.16	2.47
+92.6	2.3	2.0	2.51
+92.7	2.33	1.82	2.26
+92.8	2.18	1.97	2.07
+92.9	2.32	1.79	2.56
+93.0	2.19	1.76	1.99
+93.1	2.44	1.95	2.14
+93.2	2.32	1.88	2.42
+93.3	2.53	1.93	2.15
+93.4	2.29	2.03	2.09
+93.5	2.19	1.81	2.23
+93.6	2.1	2.02	2.41
+93.7	2.61	2.02	2.35
+93.8	2.63	2.06	2.34
+93.9	2.13	1.92	1.98
+94.0	2.4	1.95	2.12
+94.1	2.24	1.83	2.22
+94.2	2.43	2.12	2.36
+94.3	2.41	2.03	2.19
+94.4	2.49	2.21	2.34
+94.5	2.14	2.14	2.1
+94.6	2.54	2.31	2.19
+94.7	2.23	2.28	2.15
+94.8	2.27	2.36	1.9
+94.9	2.5	2.21	2.18
+95.0	2.36	2.18	2.23
+95.1	2.23	2.19	2.05
+95.2	2.31	2.17	1.97
+95.3	2.39	2.23	1.82
+95.4	2.14	2.02	1.96
+95.5	2.45	2.14	2.28
+95.6	2.61	2.13	2.02
+95.7	2.44	2.18	2.16
+95.8	2.39	2.33	1.81
+95.9	2.7	1.94	1.95
+96.0	2.6	2.25	2.48
+96.1	2.26	1.95	2.11
+96.2	2.23	2.35	2.22
+96.3	2.3	2.3	2.22
+96.4	2.32	2.71	2.03
+96.5	2.45	2.6	2.17
+96.6	2.09	2.35	1.94
+96.7	2.11	2.59	2.0
+96.8	1.84	2.55	2.13
+96.9	2.25	2.68	2.13
+97.0	2.1	2.2	1.91
+97.1	2.32	2.6	2.11
+97.2	2.47	2.31	1.87
+97.3	2.6	2.31	2.1
+97.4	2.12	2.44	2.07
+97.5	2.42	2.64	2.0
+97.6	2.22	2.15	2.02
+97.7	2.23	2.39	1.94
+97.8	2.21	2.0	1.98
+97.9	2.39	2.06	2.01
+98.0	2.21	1.99	1.98
+98.1	2.47	2.29	2.23
+98.2	2.15	2.0	1.95
+98.3	2.37	1.9	2.17
+98.4	2.36	1.98	2.12
+98.5	2.51	2.58	2.1
+98.6	2.28	2.38	2.17
+98.7	2.5	2.18	1.83
+98.8	2.26	2.27	2.07
+98.9	2.22	2.21	2.1
+99.0	2.39	2.15	1.98
+99.1	2.35	2.43	2.0
+99.2	2.34	2.61	2.06
+99.3	2.39	2.28	1.99
+99.4	2.47	2.33	1.85
+99.5	2.15	2.05	1.64
+99.6	2.43	2.22	1.95
+99.7	2.31	2.48	2.11
+99.8	2.25	2.28	2.01
+99.9	2.43	2.08	1.8
+100.0	2.31	2.05	1.99

atlas_1000_analysis/1btk_A/1btk_A_RMSF.tsv

@@ -0,0 +1,170 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+A	2.93	2.83	2.98
+A	1.52	1.38	1.41
+V	0.92	0.9	0.86
+I	0.76	0.78	0.78
+L	0.66	0.71	0.7
+E	0.62	0.73	0.7
+S	0.54	0.72	0.68
+I	0.54	0.74	0.69
+F	0.49	0.65	0.62
+L	0.47	0.62	0.63
+K	0.43	0.54	0.57
+R	0.54	0.52	0.66
+S	0.55	0.62	0.68
+Q	0.55	0.74	0.76
+Q	0.78	0.74	1.13
+K	1.3	1.22	1.43
+K	1.61	1.21	1.76
+K	1.76	1.43	2.05
+T	1.58	1.4	2.19
+S	1.26	0.95	1.82
+P	1.07	0.95	1.64
+L	0.81	0.72	1.04
+N	0.68	0.72	0.9
+F	0.57	0.66	0.77
+K	0.58	0.68	0.75
+K	0.54	0.69	0.72
+C	0.48	0.64	0.62
+L	0.49	0.63	0.61
+F	0.45	0.56	0.53
+L	0.49	0.6	0.56
+L	0.5	0.58	0.56
+T	0.67	0.76	0.72
+V	0.91	1.0	0.87
+H	0.74	0.85	0.74
+K	0.59	0.71	0.61
+L	0.48	0.58	0.5
+S	0.52	0.6	0.55
+Y	0.47	0.58	0.54
+Y	0.5	0.66	0.62
+E	0.68	0.88	0.88
+Y	0.78	1.1	1.12
+D	1.17	1.72	1.64
+F	1.51	2.13	1.89
+E	2.05	2.85	2.4
+R	1.93	2.67	2.27
+G	1.43	1.98	1.92
+R	1.32	1.68	1.66
+R	0.95	1.21	1.24
+G	0.93	1.15	1.09
+S	0.9	1.08	1.0
+K	0.69	0.83	0.76
+K	0.73	0.83	0.77
+G	0.79	0.85	0.76
+S	0.66	0.74	0.69
+I	0.56	0.64	0.58
+D	0.6	0.66	0.63
+V	0.56	0.63	0.58
+E	0.64	0.83	0.66
+K	0.62	0.8	0.6
+I	0.51	0.58	0.51
+T	0.58	0.64	0.58
+C	0.53	0.62	0.55
+V	0.51	0.58	0.52
+E	0.52	0.63	0.57
+T	0.57	0.69	0.64
+V	0.54	0.67	0.66
+V	0.64	0.83	0.74
+P	0.71	0.95	0.81
+E	0.78	0.94	0.97
+K	1.07	1.22	1.35
+N	1.02	1.2	1.42
+P	0.92	1.11	1.14
+P	0.88	1.11	1.14
+P	0.92	1.12	1.19
+E	0.82	0.99	1.1
+R	0.72	0.85	0.95
+Q	0.81	0.92	0.96
+I	0.83	1.06	1.04
+P	1.06	1.61	1.28
+R	1.51	2.52	1.79
+R	2.28	3.48	2.66
+G	3.24	4.41	3.37
+E	3.32	4.02	4.0
+E	3.3	4.05	4.41
+S	3.58	4.3	3.97
+S	3.68	4.21	3.96
+E	3.44	3.97	4.08
+M	2.92	3.29	3.39
+E	2.39	2.81	3.0
+Q	1.94	2.26	2.94
+I	1.8	2.19	2.62
+S	1.97	1.92	2.38
+I	1.87	1.88	2.65
+I	1.39	1.84	2.21
+E	0.97	1.27	1.38
+R	0.75	1.0	1.06
+F	0.62	0.84	0.83
+P	0.67	0.88	0.88
+Y	0.58	0.77	0.74
+P	0.52	0.65	0.64
+F	0.47	0.58	0.54
+Q	0.43	0.47	0.44
+V	0.44	0.45	0.43
+V	0.45	0.53	0.43
+Y	0.54	0.71	0.53
+D	0.69	1.14	0.71
+E	0.65	1.2	0.73
+G	0.62	0.84	0.65
+P	0.44	0.48	0.48
+L	0.39	0.42	0.41
+Y	0.39	0.44	0.45
+V	0.44	0.53	0.51
+F	0.48	0.62	0.61
+S	0.53	0.71	0.71
+P	0.64	0.84	0.86
+T	0.72	0.92	0.92
+E	0.73	0.93	0.91
+E	0.77	0.96	0.95
+L	0.65	0.85	0.83
+R	0.57	0.76	0.71
+K	0.67	0.83	0.79
+R	0.68	0.8	0.78
+W	0.54	0.68	0.64
+I	0.56	0.7	0.63
+H	0.68	0.8	0.75
+Q	0.65	0.74	0.69
+L	0.55	0.67	0.6
+K	0.69	0.77	0.72
+N	0.85	0.95	0.84
+V	0.76	0.92	0.76
+I	0.68	0.8	0.71
+R	1.08	1.16	1.06
+Y	1.14	1.22	1.17
+N	0.87	1.04	0.93
+S	1.24	1.45	1.34
+D	1.1	1.38	1.09
+L	0.91	0.99	0.82
+V	0.84	0.96	0.83
+Q	1.07	1.09	0.93
+K	0.91	1.06	0.9
+Y	0.7	0.84	0.68
+H	0.55	0.7	0.58
+P	0.8	0.79	0.7
+C	0.72	0.78	0.78
+F	0.63	0.6	0.66
+W	0.64	0.62	0.75
+I	0.98	0.9	1.18
+D	1.07	1.14	1.34
+G	0.95	1.03	1.27
+Q	0.77	0.82	1.01
+Y	0.71	0.72	0.82
+L	1.03	0.89	1.18
+C	1.86	1.24	1.2
+C	1.31	1.26	1.3
+S	1.34	1.05	1.29
+Q	1.04	0.93	1.2
+T	1.03	1.02	1.3
+A	1.05	1.11	1.35
+K	1.1	1.18	1.33
+N	1.26	1.39	1.41
+A	1.07	1.25	1.19
+M	1.01	1.28	1.16
+G	0.87	0.99	0.9
+C	1.04	1.1	1.05
+Q	0.92	1.03	0.97
+I	1.0	1.11	1.01
+L	1.22	1.27	1.05
+E	1.92	2.17	1.84
+N	2.95	3.06	3.14

atlas_1000_analysis/1btk_A/1btk_A_contacts.tsv

@@ -0,0 +1,170 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+A	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	1	0	0	0	B:ILE,92	-	-	-
+S	2	0	0	0	B:GLN,91;B:ILE,92	-	-	-
+I	2	0	0	0	B:GLN,91;B:ILE,92	-	-	-
+F	1	0	0	0	B:GLN,91	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	2	0	0	0	B:PHE,44;B:GLU,45	-	-	-
+C	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+E	1	0	0	0	B:GLU,45	-	-	-
+Y	2	0	0	0	B:PHE,44;B:GLU,45	-	-	-
+D	1	0	0	0	B:GLU,45	-	-	-
+F	2	0	0	0	B:LYS,27;B:PHE,44	-	-	-
+E	1	0	0	0	B:LYS,27	-	-	-
+R	1	0	0	0	B:LYS,27	-	-	-
+G	3	0	0	0	B:LYS,27;B:ILE,95;B:GLU,96	-	-	-
+R	1	0	1	0	B:GLU,96	-	B:NA,181	-
+R	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	-	-	-	-	-	-	-	-
+R	-	-	-	-	-	-	-	-
+R	-	-	-	-	-	-	-	-
+G	-	-	-	-	-	-	-	-
+E	-	-	-	-	-	-	-	-
+E	-	-	-	-	-	-	-	-
+S	-	-	-	-	-	-	-	-
+S	-	-	-	-	-	-	-	-
+E	-	-	-	-	-	-	-	-
+M	1	0	0	0	B:MET,89	-	-	-
+E	1	0	0	0	B:MET,89	-	-	-
+Q	2	0	0	0	B:MET,89;B:ILE,94	-	-	-
+I	3	0	0	0	B:GLU,7;B:ILE,9;B:TYR,42	-	-	-
+S	0	0	0	0	-	-	-	-
+I	2	0	0	0	B:MET,89;B:GLN,91	-	-	-
+I	3	0	0	0	B:TYR,42;B:PHE,44;B:GLN,91	-	-	-
+E	2	0	0	0	B:TYR,42;B:GLY,47	-	-	-
+R	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+P	1	0	0	0	B:GLN,91	-	-	-
+T	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+H	0	0	1	0	-	-	A:ZN,1	-
+P	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Y	0	0	1	0	-	-	A:ZN,1	-
+L	0	0	0	0	-	-	-	-
+C	0	0	1	0	-	-	A:ZN,1	-
+C	0	0	1	0	-	-	A:ZN,1	-
+S	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+G	0	0	1	0	-	-	A:ZN,1	-
+C	0	0	1	0	-	-	A:ZN,1	-
+Q	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-

atlas_1000_analysis/1btk_A/1btk_A_corresp.tsv

@@ -0,0 +1,170 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+A	A	2	1	1	0	0	0	0	0
+A	A	3	2	2	0	0	0	0	0
+V	V	4	3	3	0	0	0	0	0
+I	I	5	4	4	0	0	0	0	0
+L	L	6	5	5	0	0	0	0	0
+E	E	7	6	6	0	0	0	0	0
+S	S	8	7	7	0	0	0	0	0
+I	I	9	8	8	0	0	0	0	0
+F	F	10	9	9	0	0	0	0	0
+L	L	11	10	10	0	0	0	0	0
+K	K	12	11	11	0	0	0	0	0
+R	R	13	12	12	0	0	0	0	0
+S	S	14	13	13	0	0	0	0	0
+Q	Q	15	14	14	0	0	0	0	0
+Q	Q	16	15	15	0	0	0	0	0
+K	K	17	16	16	0	0	0	0	0
+K	K	18	17	17	0	0	0	0	0
+K	K	19	18	18	0	0	0	0	0
+T	T	20	19	19	0	0	0	0	0
+S	S	21	20	20	0	0	0	0	0
+P	P	22	21	21	0	0	0	0	0
+L	L	23	22	22	0	0	0	0	0
+N	N	24	23	23	0	0	0	0	0
+F	F	25	24	24	0	0	0	0	0
+K	K	26	25	25	0	0	0	0	0
+K	K	27	26	26	0	0	0	0	0
+C	C	28	27	27	0	0	0	0	0
+L	L	29	28	28	0	0	0	0	0
+F	F	30	29	29	0	0	0	0	0
+L	L	31	30	30	0	0	0	0	0
+L	L	32	31	31	0	0	0	0	0
+T	T	33	32	32	0	0	0	0	0
+V	V	34	33	33	0	0	0	0	0
+H	H	35	34	34	0	0	0	0	0
+K	K	36	35	35	0	0	0	0	0
+L	L	37	36	36	0	0	0	0	0
+S	S	38	37	37	0	0	0	0	0
+Y	Y	39	38	38	0	0	0	0	0
+Y	Y	40	39	39	0	0	0	0	0
+E	E	41	40	40	0	0	0	0	0
+Y	Y	42	41	41	0	0	0	0	0
+D	D	43	42	42	0	0	0	0	0
+F	F	44	43	43	0	0	0	0	0
+E	E	45	44	44	0	0	0	0	0
+R	R	46	45	45	0	0	0	0	0
+G	G	47	46	46	0	0	0	0	0
+R	R	48	47	47	0	0	0	0	0
+R	R	49	48	48	0	0	0	0	0
+G	G	50	49	49	0	0	0	0	0
+S	S	51	50	50	0	0	0	0	0
+K	K	52	51	51	0	0	0	0	0
+K	K	53	52	52	0	0	0	0	0
+G	G	54	53	53	0	0	0	0	0
+S	S	55	54	54	0	0	0	0	0
+I	I	56	55	55	0	0	0	0	0
+D	D	57	56	56	0	0	0	0	0
+V	V	58	57	57	0	0	0	0	0
+E	E	59	58	58	0	0	0	0	0
+K	K	60	59	59	0	0	0	0	0
+I	I	61	60	60	0	0	0	0	0
+T	T	62	61	61	0	0	0	0	0
+C	C	63	62	62	0	0	0	0	0
+V	V	64	63	63	0	0	0	0	0
+E	E	65	64	64	0	0	0	0	0
+T	T	66	65	65	0	0	0	0	0
+V	V	67	66	66	0	0	0	0	0
+V	V	68	67	67	0	0	0	0	0
+P	P	69	68	68	0	0	0	0	0
+E	E	70	69	69	0	0	0	0	0
+K	K	71	70	70	0	0	0	0	0
+N	N	72	71	71	0	0	0	0	0
+P	P	73	72	72	0	0	0	0	0
+P	P	74	73	73	0	0	0	0	0
+P	P	75	74	74	0	0	0	0	0
+E	E	76	75	75	0	0	0	0	0
+R	R	77	76	76	0	0	0	0	0
+Q	Q	78	77	77	0	0	0	0	0
+I	I	79	78	78	0	0	0	0	0
+P	-	80	79	79	1	0	0	0	0
+R	-	81	80	80	1	0	0	0	0
+R	-	82	81	81	1	0	0	0	0
+G	-	83	82	82	1	0	0	0	0
+E	-	84	83	83	1	0	0	0	0
+E	-	85	84	84	1	0	0	0	0
+S	-	86	85	85	1	0	0	0	0
+S	-	87	86	86	1	0	0	0	0
+E	-	88	87	87	1	0	0	0	0
+M	M	89	88	88	0	0	0	0	0
+E	E	90	89	89	0	0	0	0	0
+Q	Q	91	90	90	0	0	0	0	0
+I	I	92	91	91	0	0	0	0	0
+S	S	93	92	92	0	0	0	0	0
+I	I	94	93	93	0	0	0	0	0
+I	I	95	94	94	0	0	0	0	0
+E	E	96	95	95	0	0	0	0	0
+R	R	97	96	96	0	0	0	0	0
+F	F	98	97	97	0	0	0	0	0
+P	P	99	98	98	0	0	0	0	0
+Y	Y	100	99	99	0	0	0	0	0
+P	P	101	100	100	0	0	0	0	0
+F	F	102	101	101	0	0	0	0	0
+Q	Q	103	102	102	0	0	0	0	0
+V	V	104	103	103	0	0	0	0	0
+V	V	105	104	104	0	0	0	0	0
+Y	Y	106	105	105	0	0	0	0	0
+D	D	107	106	106	0	0	0	0	0
+E	E	108	107	107	0	0	0	0	0
+G	G	109	108	108	0	0	0	0	0
+P	P	110	109	109	0	0	0	0	0
+L	L	111	110	110	0	0	0	0	0
+Y	Y	112	111	111	0	0	0	0	0
+V	V	113	112	112	0	0	0	0	0
+F	F	114	113	113	0	0	0	0	0
+S	S	115	114	114	0	0	0	0	0
+P	P	116	115	115	0	0	0	0	0
+T	T	117	116	116	0	0	0	0	0
+E	E	118	117	117	0	0	0	0	0
+E	E	119	118	118	0	0	0	0	0
+L	L	120	119	119	0	0	0	0	0
+R	R	121	120	120	0	0	0	0	0
+K	K	122	121	121	0	0	0	0	0
+R	R	123	122	122	0	0	0	0	0
+W	W	124	123	123	0	0	0	0	0
+I	I	125	124	124	0	0	0	0	0
+H	H	126	125	125	0	0	0	0	0
+Q	Q	127	126	126	0	0	0	0	0
+L	L	128	127	127	0	0	0	0	0
+K	K	129	128	128	0	0	0	0	0
+N	N	130	129	129	0	0	0	0	0
+V	V	131	130	130	0	0	0	0	0
+I	I	132	131	131	0	0	0	0	0
+R	R	133	132	132	0	0	0	0	0
+Y	Y	134	133	133	0	0	0	0	0
+N	N	135	134	134	0	0	0	0	0
+S	S	136	135	135	0	0	0	0	0
+D	D	137	136	136	0	0	0	0	0
+L	L	138	137	137	0	0	0	0	0
+V	V	139	138	138	0	0	0	0	0
+Q	Q	140	139	139	0	0	0	0	0
+K	K	141	140	140	0	0	0	0	0
+Y	Y	142	141	141	0	0	0	0	0
+H	H	143	142	142	0	0	0	0	0
+P	P	144	143	143	0	0	0	0	0
+C	C	145	144	144	0	0	0	0	0
+F	F	146	145	145	0	0	0	0	0
+W	W	147	146	146	0	0	0	0	0
+I	I	148	147	147	0	0	0	0	0
+D	D	149	148	148	0	0	0	0	0
+G	G	150	149	149	0	0	0	0	0
+Q	Q	151	150	150	0	0	0	0	0
+Y	Y	152	151	151	0	0	0	0	0
+L	L	153	152	152	0	0	0	0	0
+C	C	154	153	153	0	0	0	0	0
+C	C	155	154	154	0	0	0	0	0
+S	S	156	155	155	0	0	0	0	0
+Q	Q	157	156	156	0	0	0	0	0
+T	T	158	157	157	0	0	0	0	0
+A	A	159	158	158	0	0	0	0	0
+K	K	160	159	159	0	0	0	0	0
+N	N	161	160	160	0	0	0	0	0
+A	A	162	161	161	0	0	0	0	0
+M	M	163	162	162	0	0	0	0	0
+G	G	164	163	163	0	0	0	0	0
+C	C	165	164	164	0	0	0	0	0
+Q	Q	166	165	165	0	0	0	0	0
+I	I	167	166	166	0	0	0	0	0
+L	L	168	167	167	0	0	0	0	0
+E	E	169	168	168	0	0	0	0	0
+N	N	170	169	169	0	0	0	0	0

atlas_1000_analysis/1btk_A/1btk_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	16.47	16.45	16.37
+0.2	16.35	16.54	16.32
+0.3	16.53	16.64	16.42
+0.4	16.56	16.56	16.46
+0.5	16.6	16.67	16.48
+0.6	16.71	16.65	16.45
+0.7	16.66	16.6	16.39
+0.8	16.65	16.54	16.65
+0.9	16.5	16.58	16.75
+1.0	16.73	16.45	16.53
+1.1	16.7	16.48	16.71
+1.2	16.6	16.53	16.65
+1.3	16.6	16.54	16.58
+1.4	16.62	16.36	16.55
+1.5	16.61	16.39	16.57
+1.6	16.63	16.41	16.83
+1.7	16.64	16.42	16.48
+1.8	16.67	16.41	16.39
+1.9	16.5	16.57	16.46
+2.0	16.6	16.53	16.33
+2.1	16.48	16.64	16.42
+2.2	16.57	16.46	16.46
+2.3	16.72	16.38	16.57
+2.4	16.56	16.4	16.51
+2.5	16.59	16.51	16.46
+2.6	16.72	16.39	16.69
+2.7	16.6	16.35	16.74
+2.8	16.64	16.42	16.5
+2.9	16.63	16.44	16.56
+3.0	16.66	16.61	16.61
+3.1	16.75	16.63	16.6
+3.2	16.77	16.47	16.57
+3.3	16.68	16.55	16.43
+3.4	16.78	16.45	16.47
+3.5	16.67	16.45	16.33
+3.6	16.77	16.59	16.38
+3.7	16.71	16.5	16.48
+3.8	16.64	16.46	16.27
+3.9	16.67	16.48	16.36
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+94.7	16.42	16.48	16.49
+94.8	16.25	16.46	16.51
+94.9	16.45	16.52	16.43
+95.0	16.27	16.44	16.39
+95.1	16.32	16.33	16.68
+95.2	16.33	16.4	16.55
+95.3	16.27	16.29	16.64
+95.4	16.35	16.36	16.6
+95.5	16.26	16.45	16.49
+95.6	16.31	16.29	16.53
+95.7	16.39	16.21	16.53
+95.8	16.36	16.37	16.62
+95.9	16.36	16.34	16.5
+96.0	16.23	16.3	16.52
+96.1	16.33	16.33	16.53
+96.2	16.43	16.41	16.53
+96.3	16.42	16.35	16.43
+96.4	16.32	16.39	16.5
+96.5	16.41	16.33	16.55
+96.6	16.35	16.24	16.55
+96.7	16.48	16.22	16.57
+96.8	16.32	16.34	16.47
+96.9	16.33	16.33	16.54
+97.0	16.43	16.21	16.48
+97.1	16.28	16.38	16.44
+97.2	16.37	16.26	16.5
+97.3	16.37	16.36	16.52
+97.4	16.34	16.34	16.4
+97.5	16.37	16.39	16.51
+97.6	16.36	16.42	16.46
+97.7	16.43	16.42	16.5
+97.8	16.29	16.29	16.52
+97.9	16.32	16.37	16.47
+98.0	16.36	16.44	16.43
+98.1	16.23	16.39	16.48
+98.2	16.31	16.34	16.48
+98.3	16.36	16.4	16.46
+98.4	16.19	16.46	16.3
+98.5	16.26	16.36	16.32
+98.6	16.18	16.41	16.25
+98.7	16.24	16.38	16.4
+98.8	16.35	16.46	16.45
+98.9	16.28	16.27	16.42
+99.0	16.27	16.29	16.6
+99.1	16.24	16.28	16.76
+99.2	16.28	16.29	16.59
+99.3	16.25	16.44	16.43
+99.4	16.24	16.3	16.47
+99.5	16.25	16.26	16.46
+99.6	16.5	16.36	16.37
+99.7	16.37	16.34	16.59
+99.8	16.3	16.35	16.68
+99.9	16.31	16.32	16.54
+100.0	16.28	16.27	16.46

atlas_1000_analysis/1btk_A/1btk_A_pLDDT.tsv

@@ -0,0 +1,170 @@
+seq	pLDDT
+A	78.21
+A	95.06
+V	97.49
+I	98.26
+L	98.41
+E	97.16
+S	96.47
+I	95.99
+F	97.55
+L	97.16
+K	96.68
+R	95.32
+S	90.29
+Q	82.9
+Q	76.59
+K	73.34
+K	76.3
+K	70.82
+T	75.25
+S	79.53
+P	81.15
+L	87.17
+N	90.64
+F	93.86
+K	93.43
+K	94.53
+C	95.74
+L	96.95
+F	98.31
+L	98.32
+L	98.78
+T	98.65
+V	98.16
+H	98.12
+K	98.51
+L	98.67
+S	98.2
+Y	97.43
+Y	96.68
+E	93.69
+Y	88.48
+D	84.94
+F	78.87
+E	82.37
+R	84.02
+G	82.75
+R	86.61
+R	89.55
+G	92.58
+S	94.21
+K	96.38
+K	95.28
+G	95.66
+S	97.3
+I	98.26
+D	98.43
+V	98.5
+E	98.1
+K	98.2
+I	98.59
+T	98.16
+C	98.05
+V	98.45
+E	98.36
+T	98.39
+V	98.27
+V	97.8
+P	96.16
+E	93.59
+K	91.28
+N	92.71
+P	94.28
+P	94.62
+P	92.62
+E	93.13
+R	95.49
+Q	94.32
+I	91.78
+P	85.9
+R	83.0
+R	76.32
+G	70.4
+E	68.25
+E	64.12
+S	62.24
+S	64.78
+E	60.78
+M	61.98
+E	68.93
+Q	72.57
+I	74.4
+S	77.01
+I	83.09
+I	84.55
+E	88.4
+R	93.35
+F	96.73
+P	96.79
+Y	98.05
+P	98.47
+F	98.73
+Q	98.52
+V	98.52
+V	97.85
+Y	96.45
+D	91.35
+E	90.82
+G	92.69
+P	96.04
+L	97.36
+Y	98.15
+V	98.48
+F	98.5
+S	98.1
+P	95.88
+T	94.68
+E	95.4
+E	96.1
+L	97.63
+R	98.57
+K	98.39
+R	98.61
+W	98.8
+I	98.7
+H	98.43
+Q	98.62
+L	98.69
+K	98.14
+N	98.14
+V	98.23
+I	98.23
+R	97.02
+Y	96.18
+N	97.7
+S	94.94
+D	95.07
+L	96.91
+V	96.3
+Q	96.31
+K	97.54
+Y	98.08
+H	98.31
+P	97.89
+C	98.06
+F	96.79
+W	94.66
+I	90.9
+D	88.14
+G	89.81
+Q	94.2
+Y	97.14
+L	96.9
+C	97.89
+C	97.7
+S	97.49
+Q	97.04
+T	94.82
+A	93.16
+K	91.5
+N	92.25
+A	95.23
+M	95.92
+G	97.67
+C	97.79
+Q	97.61
+I	96.86
+L	93.08
+E	82.83
+N	57.55

atlas_1000_analysis/1btk_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/1btk_A/extract.done

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

atlas_1000_analysis/1fs1_A/1fs1_A_Bfactor.tsv

@@ -0,0 +1,54 @@
+Bfactor
+""
+""
+""
+""
+""
+""
+""
+""
+60.79
+57.58
+56.39
+49.68
+43.04
+38.28
+36.42
+32.28
+28.69
+29.76
+30.44
+25.95
+30.73
+32.08
+29.8
+34.87
+41.69
+40.77
+39.68
+39.16
+30.22
+25.97
+37.28
+35.57
+32.04
+34.43
+39.9
+50.57
+45.63
+40.37
+32.5
+31.92
+34.25
+26.58
+32.75
+43.71
+46.84
+57.12
+57.5
+48.86
+57.46
+""
+""
+""
+""

atlas_1000_analysis/1fs1_A/1fs1_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.47	1.81	0.91
+0.2	2.37	1.69	1.94
+0.3	2.79	2.57	2.15
+0.4	2.91	3.62	2.18
+0.5	2.42	3.68	3.02
+0.6	2.82	2.55	2.13
+0.7	3.59	2.08	1.71
+0.8	3.08	2.29	2.51
+0.9	2.88	1.97	2.75
+1.0	2.79	2.45	2.93
+1.1	3.01	3.5	2.92
+1.2	3.24	3.83	4.49
+1.3	3.19	2.81	5.14
+1.4	3.97	3.11	5.13
+1.5	3.37	2.81	4.66
+1.6	3.23	3.03	4.65
+1.7	4.11	2.98	4.32
+1.8	4.78	3.75	3.79
+1.9	3.41	2.98	3.99
+2.0	3.64	3.24	4.77
+2.1	3.74	2.29	4.4
+2.2	3.77	2.62	5.08
+2.3	4.04	2.3	4.4
+2.4	2.74	2.75	4.34
+2.5	3.78	3.22	3.43
+2.6	3.82	3.1	3.21
+2.7	3.37	2.98	5.01
+2.8	3.4	3.19	4.83
+2.9	3.92	2.64	4.67
+3.0	3.02	3.27	4.34
+3.1	3.36	2.57	4.44
+3.2	3.15	3.0	4.45
+3.3	3.92	1.93	4.23
+3.4	4.06	2.87	4.36
+3.5	3.88	3.09	3.91
+3.6	3.54	2.9	4.88
+3.7	3.67	3.24	4.4
+3.8	3.18	3.31	4.11
+3.9	3.66	3.52	4.64
+4.0	4.08	4.18	3.87
+4.1	4.48	3.38	3.29
+4.2	5.19	3.37	3.34
+4.3	5.2	2.91	4.18
+4.4	5.03	2.78	4.22
+4.5	5.01	3.31	3.09
+4.6	4.96	3.18	4.44
+4.7	5.3	4.37	4.93
+4.8	2.84	4.37	4.44
+4.9	3.23	4.5	5.18
+5.0	3.82	5.94	4.31
+5.1	4.54	4.49	4.97
+5.2	4.73	3.8	4.44
+5.3	5.17	3.4	3.9
+5.4	6.1	3.64	3.61
+5.5	5.85	3.56	4.12
+5.6	5.6	4.03	3.72
+5.7	4.06	3.63	4.55
+5.8	5.31	4.18	3.74
+5.9	4.88	4.54	3.23
+6.0	4.15	4.43	3.96
+6.1	4.22	4.26	4.23
+6.2	5.09	3.92	3.46
+6.3	3.79	4.46	3.5
+6.4	3.71	4.95	3.68
+6.5	3.48	5.38	3.59
+6.6	3.34	5.9	4.14
+6.7	3.55	5.6	4.64
+6.8	3.74	5.21	5.0
+6.9	3.54	5.24	3.86
+7.0	3.3	4.8	4.5
+7.1	2.79	4.46	4.05
+7.2	2.96	5.32	3.6
+7.3	3.09	4.84	2.61
+7.4	4.16	3.94	3.33
+7.5	3.93	4.34	3.51
+7.6	3.06	5.6	4.43
+7.7	4.46	4.98	4.51
+7.8	4.58	5.81	4.31
+7.9	4.81	4.87	4.02
+8.0	4.12	4.68	4.05
+8.1	4.62	4.41	3.59
+8.2	5.39	5.26	3.65
+8.3	5.39	5.31	3.17
+8.4	5.61	5.39	3.13
+8.5	5.7	3.9	3.25
+8.6	5.78	4.74	2.66
+8.7	6.47	4.32	3.73
+8.8	5.26	3.87	3.33
+8.9	5.93	3.81	2.99
+9.0	5.24	3.59	3.9
+9.1	5.73	3.48	3.44
+9.2	5.44	3.71	2.92
+9.3	4.87	3.81	2.99
+9.4	4.02	3.31	3.18
+9.5	3.81	3.32	2.45
+9.6	4.05	3.46	4.0
+9.7	3.58	4.1	3.68
+9.8	4.48	3.97	4.51
+9.9	4.77	3.66	5.39
+10.0	4.97	3.84	4.38
+10.1	5.25	4.13	2.88
+10.2	4.28	3.79	2.9
+10.3	3.99	3.14	2.51
+10.4	3.57	3.71	2.81
+10.5	3.17	3.79	3.24
+10.6	3.68	3.34	3.63
+10.7	3.89	3.61	3.69
+10.8	5.39	3.91	3.62
+10.9	5.1	4.1	3.93
+11.0	5.44	3.69	4.3
+11.1	5.46	4.0	4.25
+11.2	5.03	3.89	3.07
+11.3	5.56	3.79	3.55
+11.4	5.22	4.05	4.44
+11.5	5.13	3.81	3.85
+11.6	5.1	4.24	3.87
+11.7	6.45	3.17	3.05
+11.8	6.41	4.02	3.06
+11.9	6.82	3.53	3.96
+12.0	7.23	3.12	4.1
+12.1	6.99	3.83	5.21
+12.2	6.14	3.32	4.97
+12.3	6.06	3.47	4.68
+12.4	5.86	2.88	4.35
+12.5	6.58	3.3	3.73
+12.6	6.49	3.33	4.44
+12.7	6.81	3.51	5.32
+12.8	7.23	3.73	4.66
+12.9	6.77	2.85	5.08
+13.0	6.32	3.85	4.72
+13.1	6.82	4.37	4.24
+13.2	7.08	3.43	4.04
+13.3	7.03	3.61	5.14
+13.4	7.01	3.59	4.19
+13.5	7.15	3.01	5.06
+13.6	6.58	4.12	5.04
+13.7	6.9	3.4	3.93
+13.8	6.28	3.78	4.27
+13.9	6.75	4.09	4.33
+14.0	6.91	4.34	3.5
+14.1	6.98	4.95	2.59
+14.2	7.03	5.26	2.89
+14.3	7.1	5.3	3.31
+14.4	7.48	4.86	3.87
+14.5	7.51	4.63	3.33
+14.6	7.22	5.1	4.01
+14.7	7.03	5.28	4.05
+14.8	7.06	5.38	4.36
+14.9	6.7	5.75	5.14
+15.0	6.6	5.47	4.81
+15.1	6.19	5.66	4.05
+15.2	6.25	5.3	4.56
+15.3	6.86	4.88	4.56
+15.4	6.31	4.85	4.15
+15.5	6.06	4.49	4.4
+15.6	6.45	4.55	3.98
+15.7	6.46	5.68	4.77
+15.8	6.67	5.8	4.0
+15.9	6.99	5.58	4.38
+16.0	7.04	5.88	4.06
+16.1	6.81	5.69	3.71
+16.2	6.6	5.59	3.12
+16.3	6.7	6.28	3.06
+16.4	6.45	6.2	2.84
+16.5	7.19	6.61	3.18
+16.6	6.98	6.47	3.25
+16.7	7.11	6.72	3.75
+16.8	7.06	6.56	3.11
+16.9	6.96	6.06	3.17
+17.0	6.73	6.37	3.0
+17.1	7.47	6.43	3.3
+17.2	7.36	6.08	3.2
+17.3	6.74	6.37	3.78
+17.4	7.66	5.66	4.71
+17.5	7.41	5.64	3.94
+17.6	7.68	6.02	4.06
+17.7	7.45	6.05	3.29
+17.8	7.35	5.93	2.65
+17.9	6.8	5.87	2.22
+18.0	6.01	6.17	2.35
+18.1	6.83	6.41	2.89
+18.2	7.15	6.49	3.21
+18.3	7.82	6.19	3.4
+18.4	7.31	7.03	3.6
+18.5	7.2	7.03	3.77
+18.6	7.8	6.15	3.39
+18.7	7.39	5.77	3.18
+18.8	7.26	6.25	3.21
+18.9	7.31	6.36	3.26
+19.0	8.27	6.33	3.09
+19.1	7.81	5.72	3.3
+19.2	7.64	6.47	3.14
+19.3	7.92	5.99	4.04
+19.4	7.77	5.42	2.8
+19.5	7.83	6.0	2.94
+19.6	7.53	6.3	3.73
+19.7	7.86	6.33	4.5
+19.8	7.9	6.38	4.38
+19.9	7.36	6.11	4.04
+20.0	7.67	6.1	4.07
+20.1	7.59	5.54	3.66
+20.2	7.77	5.25	4.93
+20.3	7.79	5.47	4.76
+20.4	7.69	5.73	4.85
+20.5	7.66	5.37	3.99
+20.6	7.65	5.14	3.04
+20.7	7.47	5.3	3.41
+20.8	7.41	4.85	2.98
+20.9	7.61	5.99	3.59
+21.0	7.81	6.24	3.85
+21.1	7.54	6.62	3.62
+21.2	7.46	5.92	3.52
+21.3	7.71	5.81	3.11
+21.4	7.02	5.84	3.53
+21.5	7.17	6.19	3.25
+21.6	7.59	5.66	3.37
+21.7	7.3	5.92	3.18
+21.8	7.09	5.21	3.59
+21.9	6.96	5.32	3.12
+22.0	7.21	6.0	3.27
+22.1	7.01	5.78	2.94
+22.2	7.3	5.2	3.28
+22.3	7.18	6.01	2.64
+22.4	7.2	5.69	2.58
+22.5	7.67	5.84	2.87
+22.6	7.03	6.38	3.43
+22.7	7.53	6.62	3.18
+22.8	7.14	6.51	3.01
+22.9	7.76	7.37	3.21
+23.0	7.48	7.33	2.85
+23.1	7.71	6.92	2.97
+23.2	7.5	6.54	3.2
+23.3	7.66	6.7	3.08
+23.4	7.66	6.15	3.28
+23.5	7.5	6.28	3.43
+23.6	7.74	5.97	3.59
+23.7	7.89	6.35	3.74
+23.8	7.57	6.41	3.82
+23.9	8.15	6.34	3.53
+24.0	8.16	6.16	3.33
+24.1	8.2	5.72	3.57
+24.2	8.21	6.02	3.88
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+69.8	7.64	6.49	3.67
+69.9	7.75	6.91	3.4
+70.0	7.83	7.03	3.74
+70.1	7.65	6.68	3.19
+70.2	7.57	6.59	3.34
+70.3	7.65	7.12	4.14
+70.4	7.65	6.56	3.45
+70.5	7.52	6.66	3.67
+70.6	7.57	7.11	3.77
+70.7	7.52	6.73	3.52
+70.8	7.76	6.73	3.82
+70.9	7.75	6.05	3.53
+71.0	7.72	6.25	3.12
+71.1	7.76	6.2	3.63
+71.2	7.76	6.23	3.18
+71.3	7.58	6.55	3.36
+71.4	7.89	6.24	3.39
+71.5	7.59	6.33	3.15
+71.6	8.0	6.57	3.65
+71.7	7.59	6.88	2.78
+71.8	7.69	6.88	2.77
+71.9	7.74	7.19	2.42
+72.0	8.16	7.13	2.98
+72.1	8.12	7.45	2.77
+72.2	8.22	7.03	2.54
+72.3	8.08	7.49	2.43
+72.4	8.07	7.77	2.49
+72.5	7.74	7.99	3.24
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+72.7	8.05	8.25	4.08
+72.8	7.85	8.17	3.76
+72.9	7.82	7.83	4.35
+73.0	8.0	7.05	4.42
+73.1	8.01	7.19	4.57
+73.2	8.11	6.88	4.87
+73.3	7.95	7.3	4.69
+73.4	7.96	7.36	4.19
+73.5	7.98	7.36	4.85
+73.6	8.03	7.49	4.92
+73.7	8.02	7.44	5.3
+73.8	8.16	7.15	5.49
+73.9	8.22	7.21	4.76
+74.0	7.55	7.46	4.91
+74.1	7.81	7.41	4.67
+74.2	7.67	7.36	5.37
+74.3	7.61	7.38	5.95
+74.4	7.66	7.29	6.17
+74.5	7.75	7.29	5.68
+74.6	6.8	6.96	5.69
+74.7	6.71	6.83	6.26
+74.8	7.46	6.83	6.15
+74.9	7.59	7.53	6.54
+75.0	7.59	7.45	7.28
+75.1	7.56	7.13	6.81
+75.2	7.45	7.22	6.39
+75.3	7.45	7.19	6.18
+75.4	7.71	7.58	7.0
+75.5	7.49	7.27	7.48
+75.6	7.43	7.44	6.86
+75.7	7.34	7.18	7.01
+75.8	7.13	7.72	6.66
+75.9	7.73	7.43	7.07
+76.0	7.6	7.15	7.25
+76.1	7.96	7.93	7.08
+76.2	8.06	7.78	7.48
+76.3	7.81	7.24	7.44
+76.4	7.89	7.31	7.21
+76.5	7.82	7.0	7.33
+76.6	7.6	5.57	7.22
+76.7	7.76	5.8	6.78
+76.8	7.78	5.64	7.31
+76.9	7.73	6.11	7.19
+77.0	7.92	6.15	7.1
+77.1	8.02	6.23	7.18
+77.2	7.87	5.97	6.48
+77.3	7.94	5.99	6.56
+77.4	7.82	5.9	7.52
+77.5	7.86	6.31	7.83
+77.6	7.77	6.33	7.38
+77.7	7.68	6.11	7.94
+77.8	7.51	7.13	7.36
+77.9	7.74	7.04	7.01
+78.0	7.86	7.1	6.91
+78.1	7.67	6.73	7.02
+78.2	7.71	6.88	6.02
+78.3	8.06	6.59	5.94
+78.4	8.06	6.46	5.96
+78.5	8.18	7.4	5.22
+78.6	8.13	7.6	5.45
+78.7	8.08	7.75	4.84
+78.8	7.87	7.82	4.78
+78.9	8.18	7.25	5.67
+79.0	8.11	7.49	5.09
+79.1	8.16	7.02	5.63
+79.2	8.19	7.59	5.45
+79.3	8.24	7.13	6.29
+79.4	8.17	7.24	6.72
+79.5	8.32	7.07	7.35
+79.6	8.3	7.42	6.81
+79.7	8.18	7.24	6.39
+79.8	8.07	7.1	6.94
+79.9	8.22	6.71	6.35
+80.0	8.1	6.99	6.49
+80.1	8.32	7.24	5.61
+80.2	8.29	7.51	6.16
+80.3	8.19	7.64	6.55
+80.4	8.23	7.7	6.22
+80.5	8.2	7.44	6.3
+80.6	8.1	7.29	6.49
+80.7	8.13	7.43	6.49
+80.8	8.21	7.02	6.88
+80.9	8.06	7.48	6.46
+81.0	8.07	7.47	6.41
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+81.8	8.06	7.75	6.72
+81.9	7.93	7.48	6.41
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+82.7	7.72	7.58	7.87
+82.8	7.73	7.85	8.67
+82.9	7.79	7.73	8.03
+83.0	7.75	7.47	7.68
+83.1	7.77	7.81	7.24
+83.2	7.58	7.89	6.99
+83.3	7.66	7.78	7.68
+83.4	7.63	7.58	7.35
+83.5	7.96	7.47	8.27
+83.6	7.8	6.94	8.04
+83.7	7.97	7.34	7.35
+83.8	7.51	7.35	7.1
+83.9	7.41	7.65	7.74
+84.0	7.86	7.71	7.72
+84.1	7.69	7.67	7.31
+84.2	7.96	7.31	7.74
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+84.5	8.05	7.26	7.88
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+84.7	7.87	7.06	7.87
+84.8	7.85	6.96	7.92
+84.9	7.98	6.89	7.44
+85.0	7.99	7.08	8.12
+85.1	7.98	7.07	7.88
+85.2	7.97	6.94	8.45
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+85.5	7.96	6.86	6.98
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+85.7	8.2	7.07	8.15
+85.8	8.04	7.3	8.15
+85.9	8.0	7.12	7.06
+86.0	7.97	7.23	6.9
+86.1	7.98	7.04	7.19
+86.2	7.98	7.6	7.77
+86.3	7.88	7.4	7.43
+86.4	7.89	6.79	8.1
+86.5	7.61	7.52	7.59
+86.6	7.66	7.39	8.06
+86.7	7.63	7.52	8.95
+86.8	7.5	7.28	8.55
+86.9	7.5	7.17	7.85
+87.0	7.46	7.59	7.87
+87.1	7.74	7.25	8.34
+87.2	7.74	7.3	9.51
+87.3	7.68	7.44	8.81
+87.4	7.43	7.18	8.97
+87.5	7.55	7.03	9.07
+87.6	7.58	7.53	8.95
+87.7	7.43	7.38	8.89
+87.8	7.42	7.43	9.73
+87.9	7.53	7.17	9.67
+88.0	7.52	7.28	9.4
+88.1	7.56	6.82	9.34
+88.2	7.53	6.98	9.11
+88.3	7.37	7.57	9.47
+88.4	7.54	7.53	9.58
+88.5	7.35	7.44	8.22
+88.6	7.45	7.64	8.63
+88.7	7.43	7.74	8.65
+88.8	7.38	8.1	9.07
+88.9	7.55	7.75	8.93
+89.0	7.53	8.27	8.53
+89.1	7.56	7.75	9.12
+89.2	7.56	8.29	9.41
+89.3	7.66	8.26	9.88
+89.4	7.66	8.1	9.85
+89.5	7.79	8.08	10.25
+89.6	7.83	8.18	10.23
+89.7	7.8	8.12	9.9
+89.8	7.76	7.87	10.08
+89.9	7.93	8.03	9.84
+90.0	7.81	8.32	10.56
+90.1	7.8	8.48	10.19
+90.2	7.91	8.2	10.21
+90.3	7.9	8.01	9.86
+90.4	7.83	8.0	10.37
+90.5	7.87	8.06	9.62
+90.6	7.9	8.09	9.86
+90.7	7.84	8.31	9.37
+90.8	7.96	7.91	9.86
+90.9	7.86	8.23	10.05
+91.0	7.62	7.98	9.66
+91.1	7.71	8.04	10.12
+91.2	7.57	8.01	9.38
+91.3	7.6	8.12	9.83
+91.4	7.57	8.32	9.55
+91.5	7.57	8.18	9.62
+91.6	7.32	7.99	9.87
+91.7	7.64	8.09	9.78
+91.8	7.5	7.93	9.86
+91.9	7.33	7.96	9.56
+92.0	7.51	7.97	9.74
+92.1	7.42	7.69	9.01
+92.2	7.4	7.79	9.42
+92.3	7.37	7.94	9.11
+92.4	7.52	7.88	8.78
+92.5	7.53	7.81	9.04
+92.6	7.54	8.22	7.45
+92.7	7.59	8.2	8.18
+92.8	7.54	7.88	8.35
+92.9	7.7	8.2	8.66
+93.0	7.84	8.21	8.62
+93.1	7.55	8.11	9.17
+93.2	7.64	8.32	8.67
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+93.4	7.37	8.09	7.01
+93.5	7.6	8.15	7.06
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+93.7	7.57	8.05	6.97
+93.8	7.46	7.88	6.9
+93.9	7.42	7.98	7.39
+94.0	7.47	8.2	7.25
+94.1	7.44	8.18	7.17
+94.2	7.73	8.31	6.68
+94.3	7.7	8.1	6.98
+94.4	7.69	8.12	7.6
+94.5	7.8	8.1	8.02
+94.6	7.89	7.84	9.07
+94.7	7.83	7.96	9.47
+94.8	7.72	8.25	8.28
+94.9	7.71	7.97	8.31
+95.0	7.58	7.93	6.95
+95.1	7.54	8.25	6.85
+95.2	7.52	7.72	6.87
+95.3	7.7	8.02	6.8
+95.4	7.53	8.0	7.28
+95.5	7.36	7.75	7.76
+95.6	7.76	7.59	7.93
+95.7	7.76	7.87	7.59
+95.8	7.74	8.07	8.01
+95.9	7.69	7.7	7.99
+96.0	7.57	8.15	7.36
+96.1	7.35	7.77	7.53
+96.2	7.56	7.89	8.64
+96.3	7.49	8.07	8.55
+96.4	7.59	7.69	8.36
+96.5	7.41	8.11	7.77
+96.6	7.26	7.83	7.26
+96.7	7.61	7.82	7.06
+96.8	7.8	7.79	6.67
+96.9	7.46	8.03	7.56
+97.0	7.34	8.06	7.14
+97.1	7.54	8.28	6.61
+97.2	7.58	7.22	7.15
+97.3	7.88	7.72	6.7
+97.4	7.7	7.48	6.24
+97.5	7.63	7.78	6.41
+97.6	7.6	7.62	7.29
+97.7	7.34	7.97	7.19
+97.8	7.25	7.93	6.64
+97.9	7.49	7.79	6.48
+98.0	7.44	7.69	7.6
+98.1	7.61	7.57	8.09
+98.2	7.58	7.84	8.43
+98.3	7.16	7.99	7.52
+98.4	7.56	7.78	7.4
+98.5	7.5	7.89	7.38
+98.6	7.75	7.56	6.6
+98.7	7.54	7.62	7.2
+98.8	7.71	7.63	7.09
+98.9	7.63	7.89	7.78
+99.0	7.57	7.77	8.09
+99.1	7.8	7.9	8.34
+99.2	7.66	7.75	8.36
+99.3	7.74	7.65	8.15
+99.4	7.78	7.69	8.28
+99.5	7.92	7.76	8.12
+99.6	7.75	7.54	8.28
+99.7	7.5	7.82	8.2
+99.8	7.59	7.93	8.02
+99.9	7.7	7.78	7.34
+100.0	7.87	7.66	7.36

atlas_1000_analysis/1fs1_A/1fs1_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	13.98	13.6	13.48
+0.2	13.65	13.52	13.58
+0.3	13.56	12.98	13.02
+0.4	13.2	12.57	13.44
+0.5	13.32	12.26	12.86
+0.6	13.35	13.43	13.28
+0.7	12.96	13.11	13.81
+0.8	12.93	13.38	13.72
+0.9	13.08	13.02	13.48
+1.0	13.22	13.29	13.44
+1.1	13.25	12.68	13.2
+1.2	13.13	12.69	12.54
+1.3	13.08	12.88	12.17
+1.4	12.74	12.68	12.01
+1.5	13.06	13.1	12.47
+1.6	12.9	13.16	12.41
+1.7	12.48	13.18	12.76
+1.8	12.06	12.95	12.7
+1.9	12.75	13.27	12.76
+2.0	13.03	13.05	12.25
+2.1	12.42	13.03	12.43
+2.2	12.57	13.91	12.28
+2.3	12.83	14.31	12.46
+2.4	13.53	13.64	12.64
+2.5	12.79	13.48	12.86
+2.6	13.0	13.65	12.9
+2.7	13.08	13.14	12.98
+2.8	12.9	13.05	12.82
+2.9	12.83	12.96	12.98
+3.0	13.19	12.67	12.95
+3.1	13.18	13.19	12.92
+3.2	12.99	12.76	13.16
+3.3	12.46	13.34	13.17
+3.4	12.79	13.24	13.02
+3.5	12.87	12.9	12.98
+3.6	12.82	13.09	12.43
+3.7	12.69	12.63	12.89
+3.8	12.76	12.9	12.89
+3.9	12.43	13.05	12.58
+4.0	12.38	12.98	13.18
+4.1	12.39	12.86	13.16
+4.2	11.94	12.86	13.26
+4.3	12.14	12.84	12.84
+4.4	12.35	13.08	13.35
+4.5	12.36	13.06	13.52
+4.6	12.29	12.88	12.87
+4.7	11.96	12.45	13.19
+4.8	13.19	12.21	12.76
+4.9	12.84	12.53	12.56
+5.0	12.55	11.74	12.76
+5.1	12.71	12.12	12.34
+5.2	12.55	12.49	12.55
+5.3	12.14	12.78	12.78
+5.4	11.75	12.54	13.03
+5.5	11.89	12.65	12.92
+5.6	11.95	12.2	13.31
+5.7	13.02	12.82	12.6
+5.8	12.31	12.62	13.03
+5.9	12.43	12.51	13.61
+6.0	12.66	12.69	12.73
+6.1	12.47	12.38	12.88
+6.2	12.16	13.13	13.09
+6.3	12.64	13.6	13.25
+6.4	12.64	13.3	13.26
+6.5	12.62	13.44	12.95
+6.6	13.06	13.12	12.99
+6.7	12.68	13.28	12.79
+6.8	12.92	13.7	12.33
+6.9	13.13	13.21	12.51
+7.0	13.12	13.31	12.12
+7.1	13.22	13.4	12.48
+7.2	13.05	13.03	13.22
+7.3	13.01	13.72	13.46
+7.4	12.48	13.54	13.13
+7.5	12.69	13.3	13.47
+7.6	12.88	13.01	12.66
+7.7	12.45	12.65	12.98
+7.8	12.41	12.54	12.76
+7.9	12.41	12.55	12.59
+8.0	12.62	12.82	12.75
+8.1	12.24	12.99	13.01
+8.2	11.85	12.89	13.04
+8.3	11.97	12.38	13.55
+8.4	12.11	13.17	13.15
+8.5	11.84	13.5	13.0
+8.6	12.26	12.59	13.08
+8.7	11.91	12.59	13.08
+8.8	12.7	12.59	13.41
+8.9	11.99	12.51	13.6
+9.0	12.15	12.61	13.33
+9.1	12.17	13.0	13.51
+9.2	12.15	12.54	13.87
+9.3	12.19	12.93	13.35
+9.4	12.5	12.97	13.31
+9.5	12.97	12.58	14.09
+9.6	13.11	12.42	13.1
+9.7	12.87	12.4	13.52
+9.8	12.69	12.12	13.08
+9.9	12.74	12.28	12.8
+10.0	12.57	12.15	12.86
+10.1	12.58	11.74	13.71
+10.2	12.72	12.14	13.32
+10.3	13.26	12.72	14.0
+10.4	12.98	12.35	13.69
+10.5	13.2	12.65	13.76
+10.6	13.07	12.55	13.42
+10.7	12.78	12.34	13.34
+10.8	12.04	12.09	13.13
+10.9	12.02	12.23	13.03
+11.0	12.08	12.04	13.1
+11.1	12.24	12.05	13.4
+11.2	12.17	12.39	14.15
+11.3	12.33	12.31	13.52
+11.4	12.39	12.54	13.1
+11.5	12.32	12.44	12.98
+11.6	12.39	12.3	12.98
+11.7	11.26	13.55	13.54
+11.8	10.95	12.54	13.56
+11.9	10.88	12.78	13.29
+12.0	10.7	12.99	13.03
+12.1	10.84	12.58	12.49
+12.2	11.16	12.96	12.46
+12.3	11.15	12.58	12.76
+12.4	11.11	13.14	12.92
+12.5	11.0	12.92	13.0
+12.6	11.07	13.09	12.58
+12.7	11.04	12.95	12.34
+12.8	10.78	12.72	12.66
+12.9	11.0	13.11	12.62
+13.0	11.14	12.5	12.6
+13.1	11.17	12.28	13.29
+13.2	10.92	12.68	13.37
+13.3	10.98	12.86	12.43
+13.4	10.78	12.83	13.02
+13.5	10.74	12.88	12.8
+13.6	11.12	12.53	12.67
+13.7	10.99	13.3	13.14
+13.8	11.3	12.76	12.92
+13.9	11.15	13.09	12.96
+14.0	11.08	12.38	13.25
+14.1	11.2	12.71	13.62
+14.2	11.18	12.51	13.75
+14.3	11.14	12.39	14.17
+14.4	11.04	12.43	13.91
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atlas_1000_analysis/1fs1_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/1fs1_A/extract.done

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

atlas_1000_analysis/1g9g_A/1g9g_A_Bfactor.tsv

@@ -0,0 +1,630 @@
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atlas_1000_analysis/1g9g_A/1g9g_A_Neq.tsv

@@ -0,0 +1,630 @@
+seq	Neq_R1	Neq_R2	Neq_R3
+A	1.0	1.0	1.0
+S	1.0	1.0	1.0
+S	1.345	1.406	1.322
+P	1.011	1.023	1.014
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+I	1.0	1.0	1.0
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+A	1.44	1.367	1.446
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+G	1.831	1.984	1.963
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+E	1.025	1.012	1.02
+Q	1.101	1.172	1.143
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+S	1.975	1.93	1.929
+I	1.802	1.982	1.41
+E	1.817	1.972	1.914
+T	1.73	2.42	1.145
+L	3.201	3.986	2.527
+M	1.035	1.002	1.039
+V	1.956	2.952	2.74
+E	2.915	1.97	2.789
+A	3.1	1.184	2.804
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+D	1.39	1.931	1.382
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+Q	1.01	1.007	1.013
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+I	1.414	1.752	1.805
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+N	1.926	1.998	1.995
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+G	1.217	1.152	1.337
+A	2.876	2.672	3.043
+R	1.046	1.039	1.035
+A	1.572	2.524	1.079
+D	1.004	1.993	1.082
+G	2.086	3.133	1.355
+T	1.009	2.122	1.318
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+P	1.0	1.0	1.0
+S	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+I	1.0	1.0	1.0
+N	1.0	1.0	1.015
+T	1.033	1.059	1.129
+F	1.341	1.733	1.823
+Q	2.223	2.014	2.57
+R	3.266	4.051	3.149
+G	1.174	1.475	2.063
+E	2.044	1.989	2.351
+Q	1.537	2.012	3.932
+E	1.024	1.041	1.105
+S	1.008	1.012	1.059
+T	1.0	1.0	1.021
+W	1.0	1.0	1.0
+E	2.578	2.519	3.566
+T	1.004	1.003	1.011
+I	1.001	1.001	1.017
+P	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+P	1.0	1.0	1.0
+C	1.001	1.001	1.005
+W	1.899	1.872	2.139
+D	1.197	1.269	1.21
+E	1.0	1.0	1.0
+H	1.145	1.227	1.429
+K	1.068	1.077	1.09
+F	2.16	2.128	2.555
+G	1.922	1.859	2.268
+G	1.111	1.232	1.309
+Q	1.318	1.183	1.225
+Y	1.973	2.029	2.048
+G	1.324	1.309	1.24
+F	2.435	2.354	2.545
+L	1.467	1.47	1.299
+D	1.0	1.001	1.001
+L	1.003	1.008	1.015
+F	3.963	4.128	4.311
+T	1.143	1.214	1.479
+K	1.001	1.012	1.028
+D	1.386	1.706	1.63
+T	2.043	2.464	2.352
+G	1.633	2.192	2.041
+T	2.39	2.641	2.594
+P	1.038	1.035	1.032
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+S	1.327	1.553	1.464
+V	1.066	1.241	1.167
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+G	1.0	1.0	1.0
+D	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+L	1.0	1.0	1.0
+R	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+S	1.0	1.0	1.0
+F	1.268	1.264	1.29
+F	1.114	1.103	1.082
+D	1.0	1.0	1.0
+K	1.0	1.0	1.0
+Y	2.0	2.0	1.962
+F	1.0	1.0	1.0
+R	1.0	1.0	1.0
+K	1.0	1.0	1.0
+I	1.0	1.0	1.0
+G	1.0	1.0	1.0
+Q	1.483	1.453	1.443
+P	1.974	1.86	1.899
+S	1.715	1.992	1.946
+Q	1.074	1.059	1.11
+A	1.0	1.002	1.0
+G	1.145	1.177	1.089
+T	2.195	2.473	1.546
+G	1.795	1.768	1.821
+Y	1.015	1.013	1.041
+D	1.153	1.078	1.29
+A	2.31	2.334	2.112
+A	1.475	1.492	1.456
+H	1.581	1.596	1.656
+Y	1.495	1.51	1.432
+L	1.0	1.0	1.0
+L	1.0	1.002	1.001
+S	1.0	1.0	1.001
+W	1.0	1.0	1.0
+Y	1.113	1.157	1.264
+Y	1.0	1.0	1.0
+A	1.003	1.011	1.012
+W	1.153	1.184	1.19
+G	1.0	1.0	1.0
+G	1.004	1.019	1.018
+G	1.0	1.0	1.0
+I	1.007	1.045	1.004
+D	1.929	1.996	1.854
+S	1.653	2.603	1.71
+T	1.217	1.978	1.604
+W	1.001	1.021	1.003
+S	1.381	1.998	1.756
+W	1.0	1.0	1.0
+I	1.0	1.0	1.0
+I	1.0	1.001	1.0
+G	1.001	1.005	1.002
+S	1.0	1.0	1.001
+S	1.0	1.003	1.01
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+G	1.0	1.0	1.0
+Y	1.703	1.611	1.696
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+A	1.0	1.0	1.0
+W	1.0	1.0	1.0
+V	1.02	1.022	1.031
+L	1.311	1.218	1.346
+S	1.001	1.001	1.001
+T	1.7	1.987	1.848
+D	1.715	1.993	1.819
+A	1.075	1.083	1.08
+N	1.0	1.0	1.0
+F	2.135	2.929	2.55
+K	1.025	1.07	1.044
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+S	1.289	1.47	1.463
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+W	1.0	1.0	1.0
+L	1.692	1.731	2.027
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+A	1.002	1.008	1.001
+E	1.346	1.404	1.167
+G	1.0	1.001	1.0
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+I	2.962	2.9	1.17
+A	1.657	2.15	1.375
+G	1.913	2.569	1.361
+G	1.008	1.05	1.068
+A	1.09	1.045	1.671
+T	1.001	1.004	1.008
+N	1.0	1.002	1.0
+S	1.828	1.895	1.957
+W	1.595	1.773	1.624
+N	1.127	1.127	1.147
+G	1.141	1.359	1.121
+R	1.004	1.009	1.004
+Y	1.0	1.0	1.0
+E	1.0	1.0	1.0
+A	1.099	1.153	1.12
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+S	1.012	1.022	1.012
+T	1.0	1.0	1.0
+F	1.879	1.775	1.598
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+G	1.058	1.051	1.022
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+G	1.0	1.0	1.0
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+E	1.0	1.004	1.0
+N	1.022	1.032	1.002
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+V	1.121	1.183	1.078
+Y	1.481	1.696	1.459
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+D	1.693	1.335	1.276
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+S	1.084	1.306	1.45
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+T	1.761	2.214	2.801
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+I	1.0	1.0	1.0
+N	1.0	1.0	1.0
+G	1.0	1.0	1.0
+E	2.021	2.093	2.011
+I	1.045	1.05	1.041
+K	1.0	1.0	1.0
+F	1.0	1.006	1.001
+N	1.0	1.005	1.0
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+F	1.0	1.0	1.0
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+I	1.0	1.0	1.0
+P	1.0	1.0	1.001
+S	1.002	1.003	1.018
+T	1.007	1.008	1.002
+I	1.003	1.003	1.021
+D	1.0	1.0	1.0
+W	1.0	1.0	1.0
+E	1.46	1.558	1.877
+G	1.043	1.055	1.02
+Q	1.19	1.268	1.158
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+D	1.0	1.0	1.0
+T	1.0	1.003	1.002
+W	1.0	1.001	1.001
+N	1.925	1.0	1.004
+P	1.925	1.001	1.004
+T	4.215	1.884	1.907
+Q	4.467	1.859	1.805
+G	1.408	1.024	1.008
+Y	2.511	1.82	1.875
+T	2.615	2.252	2.382
+G	3.751	3.53	3.722
+N	3.042	2.95	3.084
+A	1.369	1.292	1.386
+N	2.937	2.751	2.767
+L	1.103	1.083	1.122
+H	1.004	1.001	1.002
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+V	1.0	1.0	1.0
+V	1.0	1.0	1.0
+N	2.09	2.124	2.213
+Y	1.003	1.0	1.001
+G	2.371	2.309	2.302
+T	2.367	2.375	2.165
+D	1.422	1.424	1.267
+L	1.336	1.347	1.184
+G	1.001	1.0	1.0
+C	1.0	1.0	1.0
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+L	1.0	1.0	1.0
+T	1.0	1.0	1.0
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+Y	1.0	1.0	1.0
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+A	1.004	1.0	1.0
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+S	1.007	1.0	1.0
+G	1.001	1.0	1.0
+D	1.018	1.003	1.004
+E	1.036	1.048	1.026
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+A	1.0	1.0	1.0
+M	1.0	1.0	1.0
+W	1.0	1.0	1.002
+N	1.0	1.0	1.001
+N	1.0	1.002	1.0
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+D	1.018	1.007	1.008
+S	1.015	1.013	1.032
+K	1.378	1.441	1.563
+G	1.911	1.965	2.008
+I	1.713	1.887	1.991
+S	1.198	1.252	1.433
+T	1.0	1.0	1.0
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+Q	1.019	1.197	1.008
+R	1.01	1.066	1.001
+G	1.011	1.022	1.002
+D	1.029	1.018	1.0
+Y	1.207	1.018	1.02
+H	1.107	1.019	1.006
+R	1.276	1.009	1.025
+F	1.012	1.011	1.033
+L	1.052	1.019	1.175
+D	3.198	2.488	3.201
+Q	1.185	1.156	1.196
+E	1.0	1.009	1.08
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+F	1.0	1.0	1.0
+V	1.004	1.007	1.013
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+A	1.0	2.009	1.725
+G	1.0	2.811	2.92
+W	1.0	2.525	2.337
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+K	1.002	1.012	1.004
+M	1.0	1.0	1.0
+P	1.089	1.104	1.071
+N	2.024	1.925	1.972
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+V	1.0	1.008	1.0
+I	1.004	1.003	1.001
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+V	1.0	1.0	1.0
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+F	1.0	1.0	1.0
+I	1.0	1.0	1.0
+D	1.007	1.009	1.005
+I	2.695	1.317	1.401
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+S	2.51	2.379	1.594
+K	2.249	3.485	1.922
+Y	1.277	2.24	1.003
+K	1.288	1.206	1.004
+Q	2.123	2.153	2.158
+D	2.148	2.947	1.906
+P	1.138	1.149	1.117
+E	1.0	1.006	1.0
+W	1.0	1.01	1.0
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+M	1.0	1.0	1.0
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+Q	1.0	1.0	1.0
+A	1.0	1.0	1.0
+G	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+V	1.031	1.024	1.037
+P	1.002	1.01	1.011
+T	1.0	1.012	1.012
+Q	1.086	1.05	1.621
+R	1.075	1.043	1.677
+L	1.189	1.067	1.139
+H	1.71	1.385	1.923
+R	1.0	1.0	1.0
+F	1.0	1.0	1.0
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+A	1.0	1.0	1.0
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+E	1.0	1.0	1.0
+F	1.0	1.0	1.0
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+G	1.0	1.0	1.0
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+A	1.0	1.0	1.0
+I	1.0	1.0	1.0
+L	1.362	1.453	1.204
+F	2.121	1.237	2.305
+P	1.0	1.0	1.0
+D	1.0	1.0	1.0

atlas_1000_analysis/1g9g_A/1g9g_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	0.75	0.85	0.81
+0.2	0.88	0.86	0.8
+0.3	0.88	0.73	0.77
+0.4	0.83	0.72	0.79
+0.5	0.94	0.82	0.87
+0.6	0.93	0.81	0.82
+0.7	0.95	0.81	0.91
+0.8	0.93	0.78	0.86
+0.9	0.96	0.82	0.95
+1.0	0.91	0.8	0.9
+1.1	0.89	0.76	0.85
+1.2	0.84	0.93	0.88
+1.3	0.84	0.94	0.98
+1.4	0.86	0.84	0.97
+1.5	0.97	1.0	0.96
+1.6	0.91	0.84	0.96
+1.7	0.97	0.86	0.93
+1.8	0.91	0.86	0.91
+1.9	0.99	0.87	0.82
+2.0	0.84	0.92	0.81
+2.1	0.84	0.94	0.96
+2.2	0.9	0.93	0.92
+2.3	0.87	0.95	0.79
+2.4	0.86	0.93	0.98
+2.5	0.88	0.93	0.83
+2.6	0.94	0.98	0.91
+2.7	0.92	0.97	0.88
+2.8	0.85	0.99	0.9
+2.9	0.82	0.88	0.91
+3.0	0.87	0.84	1.0
+3.1	0.97	0.92	0.96
+3.2	1.05	0.82	1.1
+3.3	0.94	0.8	0.99
+3.4	0.9	0.93	1.0
+3.5	0.98	0.94	0.9
+3.6	0.92	0.97	1.07
+3.7	0.97	1.13	1.06
+3.8	0.95	0.95	0.97
+3.9	0.9	0.96	1.07
+4.0	0.91	1.06	1.04
+4.1	0.93	0.95	1.14
+4.2	0.9	0.92	1.03
+4.3	0.86	1.02	0.87
+4.4	0.97	0.95	1.16
+4.5	0.85	0.96	1.07
+4.6	0.87	0.9	1.1
+4.7	1.02	1.02	1.02
+4.8	0.95	1.03	1.09
+4.9	1.02	1.12	0.98
+5.0	0.93	1.0	0.95
+5.1	1.0	1.03	1.0
+5.2	0.96	1.0	0.9
+5.3	1.02	1.08	0.95
+5.4	1.02	1.01	1.02
+5.5	1.01	1.0	1.06
+5.6	0.97	1.07	1.08
+5.7	0.95	0.99	1.01
+5.8	1.07	1.02	1.1
+5.9	1.01	1.1	0.98
+6.0	1.04	1.07	1.09
+6.1	1.07	0.99	0.9
+6.2	1.12	0.96	1.02
+6.3	0.96	0.94	1.09
+6.4	1.0	0.98	0.98
+6.5	0.94	1.0	1.02
+6.6	1.02	1.06	1.0
+6.7	0.93	0.99	1.02
+6.8	1.04	0.94	1.03
+6.9	0.9	0.98	1.03
+7.0	0.93	0.99	1.0
+7.1	0.91	1.0	0.92
+7.2	0.94	0.94	1.07
+7.3	0.95	1.03	1.0
+7.4	1.09	0.89	0.96
+7.5	1.01	1.0	0.95
+7.6	0.95	0.86	0.94
+7.7	1.0	0.98	1.07
+7.8	1.04	1.0	0.99
+7.9	1.0	0.94	1.06
+8.0	0.98	0.94	0.99
+8.1	0.97	0.87	1.09
+8.2	0.96	0.83	1.15
+8.3	0.96	0.94	1.13
+8.4	0.97	0.85	1.01
+8.5	0.97	0.95	1.01
+8.6	0.96	0.89	1.02
+8.7	0.94	0.92	1.0
+8.8	1.08	0.99	1.16
+8.9	1.03	0.9	1.05
+9.0	1.05	0.91	0.99
+9.1	0.86	1.04	1.02
+9.2	0.93	0.97	0.97
+9.3	0.95	1.0	1.14
+9.4	0.93	0.94	1.07
+9.5	0.99	1.03	1.07
+9.6	0.93	0.92	1.02
+9.7	0.92	1.0	1.03
+9.8	0.96	0.96	1.15
+9.9	0.99	0.94	1.05
+10.0	1.06	0.91	1.1
+10.1	0.92	0.96	1.11
+10.2	0.99	0.96	1.08
+10.3	1.06	1.08	1.06
+10.4	0.99	1.09	1.13
+10.5	0.85	0.99	1.01
+10.6	0.96	0.97	1.08
+10.7	0.95	1.11	1.05
+10.8	0.99	1.05	1.08
+10.9	0.98	1.09	1.11
+11.0	0.99	1.07	1.18
+11.1	1.03	1.19	1.27
+11.2	0.99	1.17	1.08
+11.3	1.01	1.04	1.2
+11.4	0.99	1.07	1.1
+11.5	0.99	1.06	1.28
+11.6	0.98	1.03	1.12
+11.7	0.98	1.0	1.08
+11.8	1.0	1.09	1.16
+11.9	1.02	1.06	1.3
+12.0	1.01	1.04	1.28
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+57.6	1.04	1.16	1.02
+57.7	1.23	1.23	1.13
+57.8	1.07	1.22	1.12
+57.9	1.33	1.07	1.04
+58.0	1.24	1.13	0.99
+58.1	1.26	1.14	0.99
+58.2	1.06	1.16	1.04
+58.3	1.19	1.25	1.02
+58.4	1.1	1.21	1.02
+58.5	1.12	1.15	1.0
+58.6	1.05	1.24	0.97
+58.7	1.08	1.32	1.03
+58.8	1.21	1.1	1.03
+58.9	1.33	1.11	1.05
+59.0	1.18	1.26	0.98
+59.1	1.29	1.16	1.03
+59.2	1.09	1.05	1.11
+59.3	1.14	1.1	1.05
+59.4	1.15	1.16	0.89
+59.5	1.08	1.27	0.97
+59.6	1.14	1.25	1.02
+59.7	1.03	1.26	1.01
+59.8	1.07	1.17	0.98
+59.9	1.13	1.15	0.97
+60.0	1.08	1.26	1.02
+60.1	1.11	1.2	1.06
+60.2	1.12	1.11	1.08
+60.3	1.14	1.11	1.01
+60.4	1.1	1.26	1.07
+60.5	1.06	1.26	1.11
+60.6	1.06	1.21	1.04
+60.7	1.24	1.29	0.95
+60.8	1.19	1.29	0.99
+60.9	1.14	1.19	1.05
+61.0	1.12	1.14	0.97
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+61.3	1.23	1.3	1.02
+61.4	1.38	1.18	1.14
+61.5	1.22	1.21	1.05
+61.6	1.2	1.26	0.97
+61.7	1.21	1.17	0.99
+61.8	1.3	1.13	0.95
+61.9	1.19	1.21	0.99
+62.0	1.18	1.17	1.0
+62.1	1.19	1.12	1.07
+62.2	1.12	1.26	1.03
+62.3	1.05	1.25	1.05
+62.4	1.16	1.36	0.99
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+62.7	1.25	1.24	1.04
+62.8	1.11	1.2	1.12
+62.9	1.2	1.26	1.02
+63.0	1.09	1.27	1.03
+63.1	1.08	1.14	0.96
+63.2	1.15	1.28	1.01
+63.3	1.27	1.22	0.93
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+63.5	1.22	1.17	1.07
+63.6	1.2	1.18	0.98
+63.7	1.22	1.27	0.97
+63.8	1.2	1.32	0.99
+63.9	1.27	1.3	1.06
+64.0	1.29	1.16	0.93
+64.1	1.48	1.22	1.13
+64.2	1.25	1.25	1.09
+64.3	1.18	1.19	1.08
+64.4	1.15	1.18	0.98
+64.5	1.19	1.29	1.04
+64.6	1.23	1.33	1.06
+64.7	1.11	1.31	1.05
+64.8	1.19	1.16	1.02
+64.9	1.04	1.18	1.03
+65.0	1.04	1.18	1.07
+65.1	1.08	1.12	0.94
+65.2	1.23	1.16	0.98
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+65.4	1.19	1.17	1.01
+65.5	1.09	1.2	1.04
+65.6	1.09	1.06	1.23
+65.7	1.11	1.15	1.09
+65.8	1.25	1.35	1.04
+65.9	1.21	1.11	1.01
+66.0	1.21	1.28	0.88
+66.1	1.22	1.25	1.07
+66.2	1.17	1.27	1.07
+66.3	1.27	1.17	1.0
+66.4	1.31	1.31	0.99
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+66.6	1.22	1.06	0.96
+66.7	1.35	1.17	1.0
+66.8	1.24	1.16	1.09
+66.9	1.33	1.13	0.98
+67.0	1.32	1.16	1.14
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+67.2	1.35	1.23	1.04
+67.3	1.33	1.21	1.0
+67.4	1.21	1.3	1.05
+67.5	1.21	1.23	1.01
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+67.7	1.28	1.32	1.06
+67.8	1.26	1.17	1.09
+67.9	1.26	1.18	1.01
+68.0	1.25	1.3	1.01
+68.1	1.18	1.4	1.02
+68.2	1.27	1.3	1.12
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+68.5	1.36	1.3	1.04
+68.6	1.24	1.17	0.97
+68.7	1.19	1.17	0.95
+68.8	1.17	1.1	1.05
+68.9	1.29	1.18	0.9
+69.0	1.28	1.18	0.97
+69.1	1.1	1.26	1.06
+69.2	1.2	1.19	1.0
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+69.4	1.15	1.21	0.96
+69.5	1.25	1.21	1.01
+69.6	1.18	1.18	1.0
+69.7	1.24	1.25	1.0
+69.8	1.17	1.26	1.06
+69.9	1.18	1.34	1.03
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+70.1	1.25	1.16	1.02
+70.2	1.14	1.28	0.98
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+70.4	1.2	1.25	1.06
+70.5	1.26	1.31	1.1
+70.6	1.16	1.32	1.16
+70.7	1.12	1.37	1.04
+70.8	1.38	1.3	1.03
+70.9	1.23	1.31	1.13
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+71.6	1.2	1.25	1.07
+71.7	1.16	1.35	1.01
+71.8	1.17	1.39	1.2
+71.9	1.2	1.26	1.14
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+73.6	1.3	1.23	1.17
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+74.7	1.26	1.12	1.03
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+77.7	1.3	1.24	1.15
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+77.9	1.31	1.28	1.06
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+80.7	1.36	1.24	1.07
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+83.6	1.23	1.18	1.03
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+83.9	1.27	1.24	1.01
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+84.7	1.31	1.11	1.17
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+84.9	1.3	1.22	1.15
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+85.5	1.28	1.15	1.35
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+85.9	1.29	1.05	1.14
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+86.2	1.26	1.25	1.09
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+86.6	1.18	1.13	1.2
+86.7	1.2	1.04	1.2
+86.8	1.24	1.08	1.15
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+87.2	1.14	1.18	1.09
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+88.7	1.2	1.21	1.14
+88.8	1.24	1.16	1.16
+88.9	1.15	1.1	1.14
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+92.5	1.16	1.02	1.09
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+93.9	1.23	1.12	1.0
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+94.5	1.24	1.17	1.03
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+94.8	1.22	1.26	1.05
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+95.2	1.22	1.19	1.02
+95.3	1.41	1.16	1.05
+95.4	1.2	1.23	1.08
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+95.7	1.17	1.19	1.09
+95.8	1.17	1.07	1.17
+95.9	1.17	1.27	1.22
+96.0	1.25	1.21	1.11
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+96.3	1.15	1.16	1.03
+96.4	1.23	1.21	1.07
+96.5	1.24	1.23	0.98
+96.6	1.27	1.1	1.01
+96.7	1.31	1.12	1.01
+96.8	1.26	1.1	1.0
+96.9	1.2	1.13	1.15
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+97.4	1.19	1.14	1.07
+97.5	1.2	1.14	1.08
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+97.7	1.25	1.14	1.22
+97.8	1.18	1.23	1.14
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+98.0	1.2	1.03	1.05
+98.1	1.14	1.14	1.02
+98.2	1.17	1.23	1.03
+98.3	1.22	1.3	1.02
+98.4	1.23	1.05	1.06
+98.5	1.15	1.08	1.15
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+98.7	1.25	1.12	1.08
+98.8	1.22	1.14	1.14
+98.9	1.14	1.11	1.21
+99.0	1.24	1.11	1.11
+99.1	1.27	1.1	1.1
+99.2	1.17	1.23	1.09
+99.3	1.13	1.24	1.06
+99.4	1.28	1.27	1.2
+99.5	1.29	1.25	1.12
+99.6	1.27	1.25	1.17
+99.7	1.27	1.1	1.06
+99.8	1.22	1.19	1.14
+99.9	1.24	1.2	1.12
+100.0	1.28	1.24	1.09

atlas_1000_analysis/1g9g_A/1g9g_A_RMSF.tsv

@@ -0,0 +1,630 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+A	2.67	3.46	3.23
+S	1.76	2.76	2.39
+S	1.22	1.86	1.7
+P	1.01	1.08	1.14
+A	0.64	0.7	0.75
+N	0.52	0.58	0.65
+K	0.6	0.64	0.7
+V	0.58	0.63	0.7
+Y	0.46	0.51	0.58
+Q	0.49	0.54	0.58
+D	0.51	0.56	0.56
+R	0.47	0.49	0.52
+F	0.47	0.47	0.49
+E	0.5	0.52	0.51
+S	0.49	0.49	0.48
+M	0.51	0.45	0.46
+Y	0.52	0.46	0.48
+S	0.51	0.49	0.51
+K	0.49	0.47	0.48
+I	0.46	0.45	0.47
+K	0.53	0.51	0.54
+D	0.61	0.59	0.62
+P	0.71	0.69	0.74
+A	0.73	0.71	0.77
+N	0.56	0.54	0.58
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+G	0.51	0.49	0.57
+I	0.46	0.44	0.52
+S	0.52	0.48	0.68
+T	0.64	0.57	0.63
+V	0.72	0.66	0.71
+E	0.82	0.74	0.75
+Q	0.93	0.81	0.87
+R	1.08	0.8	0.92
+G	1.58	1.12	1.15
+D	1.15	0.92	1.08
+Y	0.98	0.79	0.97
+H	1.37	1.07	1.18
+R	1.48	1.12	1.09
+F	1.11	1.02	1.06
+L	1.15	1.01	1.18
+D	1.06	0.99	1.08
+Q	0.94	0.84	0.9
+E	0.88	0.8	0.9
+V	0.68	0.74	0.83
+F	0.67	0.76	0.9
+V	0.64	0.7	0.87
+P	0.78	0.9	1.0
+A	1.06	1.21	1.2
+G	1.16	1.21	1.68
+W	0.86	0.86	1.18
+T	0.76	0.75	0.88
+G	0.71	0.67	0.75
+K	0.76	0.69	0.72
+M	0.68	0.62	0.62
+P	0.72	0.66	0.69
+N	0.86	0.97	0.8
+G	1.03	1.02	0.9
+D	1.02	0.94	0.8
+V	0.94	0.82	0.74
+I	0.79	0.7	0.72
+K	0.76	0.71	0.85
+S	0.77	0.77	0.92
+G	0.95	0.9	0.95
+V	0.75	0.67	0.76
+K	0.78	0.73	0.75
+F	0.72	0.71	0.65
+I	0.75	0.73	0.66
+D	0.86	0.68	0.7
+I	0.81	0.74	0.65
+R	0.93	0.71	0.63
+S	1.74	0.82	0.69
+K	0.85	0.8	0.64
+Y	0.73	0.98	0.58
+K	0.97	1.73	0.8
+Q	1.4	2.26	1.1
+D	1.15	1.95	1.11
+P	1.18	1.94	1.45
+E	1.08	1.77	1.23
+W	0.91	1.3	1.12
+Q	1.0	1.45	1.28
+T	1.13	1.6	1.16
+M	1.03	1.34	0.95
+V	1.19	1.32	1.12
+A	1.46	1.62	1.28
+A	1.48	1.33	1.11
+L	1.63	1.23	1.2
+Q	1.92	1.68	1.48
+A	2.12	1.75	1.54
+G	2.15	1.55	1.48
+Q	1.72	1.3	1.24
+V	1.35	1.03	1.04
+P	0.9	0.87	0.85
+T	0.78	0.87	0.82
+Q	0.75	0.71	0.72
+R	0.61	0.57	0.64
+L	0.54	0.52	0.65
+H	0.44	0.43	0.51
+R	0.44	0.4	0.49
+F	0.41	0.37	0.45
+W	0.4	0.39	0.48
+A	0.4	0.39	0.46
+Q	0.38	0.35	0.4
+S	0.34	0.34	0.38
+E	0.33	0.34	0.4
+F	0.34	0.33	0.39
+A	0.4	0.38	0.45
+V	0.41	0.4	0.5
+A	0.4	0.38	0.43
+N	0.39	0.38	0.46
+G	0.41	0.44	0.52
+V	0.41	0.46	0.5
+Y	0.39	0.41	0.44
+A	0.42	0.46	0.52
+I	0.48	0.56	0.57
+L	0.5	0.56	0.58
+F	0.55	0.61	0.63
+P	0.83	0.84	1.04
+D	1.47	1.31	1.52

atlas_1000_analysis/1g9g_A/1g9g_A_contacts.tsv

@@ -0,0 +1,630 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+A	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
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+N	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
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+V	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
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+Q	0	0	1	0	-	-	A:CA,630	-
+E	0	0	1	0	-	-	A:CA,630	-
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+G	0	0	0	0	-	-	-	-
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+G	0	0	0	0	-	-	-	-
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atlas_1000_analysis/1g9g_A/1g9g_A_corresp.tsv

@@ -0,0 +1,630 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+A	A	1	1	1	0	0	0	0	0
+S	S	2	2	2	0	0	0	0	0
+S	S	3	3	3	0	0	0	0	0
+P	P	4	4	4	0	0	0	0	0
+A	A	5	5	5	0	0	0	0	0
+N	N	6	6	6	0	0	0	0	0
+K	K	7	7	7	0	0	0	0	0
+V	V	8	8	8	0	0	0	0	0
+Y	Y	9	9	9	0	0	0	0	0
+Q	Q	10	10	10	0	0	0	0	0
+D	D	11	11	11	0	0	0	0	0
+R	R	12	12	12	0	0	0	0	0
+F	F	13	13	13	0	0	0	0	0
+E	E	14	14	14	0	0	0	0	0
+S	S	15	15	15	0	0	0	0	0
+M	M	16	16	16	0	0	0	0	0
+Y	Y	17	17	17	0	0	0	0	0
+S	S	18	18	18	0	0	0	0	0
+K	K	19	19	19	0	0	0	0	0
+I	I	20	20	20	0	0	0	0	0
+K	K	21	21	21	0	0	0	0	0
+D	D	22	22	22	0	0	0	0	0
+P	P	23	23	23	0	0	0	0	0
+A	A	24	24	24	0	0	0	0	0
+N	N	25	25	25	0	0	0	0	0
+G	G	26	26	26	0	0	0	0	0
+Y	Y	27	27	27	0	0	0	0	0
+F	F	28	28	28	0	0	0	0	0
+S	S	29	29	29	0	0	0	0	0
+E	E	30	30	30	0	0	0	0	0
+Q	Q	31	31	31	0	0	0	0	0
+G	G	32	32	32	0	0	0	0	0
+I	I	33	33	33	0	0	0	0	0
+P	P	34	34	34	0	0	0	0	0
+Y	Y	35	35	35	0	0	0	0	0
+H	H	36	36	36	0	0	0	0	0
+S	S	37	37	37	0	0	0	0	0
+I	I	38	38	38	0	0	0	0	0
+E	E	39	39	39	0	0	0	0	0
+T	T	40	40	40	0	0	0	0	0
+L	L	41	41	41	0	0	0	0	0
+M	M	42	42	42	0	0	0	0	0
+V	V	43	43	43	0	0	0	0	0
+E	E	44	44	44	0	0	0	0	0
+A	A	45	45	45	0	0	0	0	0
+P	P	46	46	46	0	0	0	0	0
+D	D	47	47	47	0	0	0	0	0
+Y	Y	48	48	48	0	0	0	0	0
+G	G	49	49	49	0	0	0	0	0
+H	H	50	50	50	0	0	0	0	0
+V	V	51	51	51	0	0	0	0	0
+T	T	52	52	52	0	0	0	0	0
+T	T	53	53	53	0	0	0	0	0
+S	S	54	54	54	0	0	0	0	0
+E	E	55	55	55	0	0	0	0	0
+A	A	56	56	56	0	0	0	0	0
+M	M	57	57	57	0	0	0	0	0
+S	S	58	58	58	0	0	0	0	0
+Y	Y	59	59	59	0	0	0	0	0
+Y	Y	60	60	60	0	0	0	0	0
+M	M	61	61	61	0	0	0	0	0
+W	W	62	62	62	0	0	0	0	0
+L	L	63	63	63	0	0	0	0	0
+E	E	64	64	64	0	0	0	0	0
+A	A	65	65	65	0	0	0	0	0
+M	M	66	66	66	0	0	0	0	0
+H	H	67	67	67	0	0	0	0	0
+G	G	68	68	68	0	0	0	0	0
+R	R	69	69	69	0	0	0	0	0
+F	F	70	70	70	0	0	0	0	0
+S	S	71	71	71	0	0	0	0	0
+G	G	72	72	72	0	0	0	0	0
+D	D	73	73	73	0	0	0	0	0
+F	F	74	74	74	0	0	0	0	0
+T	T	75	75	75	0	0	0	0	0
+G	G	76	76	76	0	0	0	0	0
+F	F	77	77	77	0	0	0	0	0
+D	D	78	78	78	0	0	0	0	0
+K	K	79	79	79	0	0	0	0	0
+S	S	80	80	80	0	0	0	0	0
+W	W	81	81	81	0	0	0	0	0
+S	S	82	82	82	0	0	0	0	0
+V	V	83	83	83	0	0	0	0	0
+T	T	84	84	84	0	0	0	0	0
+E	E	85	85	85	0	0	0	0	0
+Q	Q	86	86	86	0	0	0	0	0
+Y	Y	87	87	87	0	0	0	0	0
+L	L	88	88	88	0	0	0	0	0
+I	I	89	89	89	0	0	0	0	0
+P	P	90	90	90	0	0	0	0	0
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+D	D	629	629	629	0	0	0	0	0

atlas_1000_analysis/1g9g_A/1g9g_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	23.54	23.49	23.51
+0.2	23.62	23.53	23.45
+0.3	23.52	23.5	23.52
+0.4	23.49	23.48	23.59
+0.5	23.49	23.51	23.54
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+0.7	23.46	23.52	23.6
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+0.9	23.57	23.54	23.55
+1.0	23.55	23.56	23.54
+1.1	23.57	23.52	23.55
+1.2	23.46	23.61	23.5
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+1.4	23.56	23.54	23.65
+1.5	23.55	23.63	23.63
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+1.7	23.61	23.53	23.59
+1.8	23.55	23.56	23.54
+1.9	23.57	23.55	23.52
+2.0	23.53	23.6	23.52
+2.1	23.55	23.65	23.6
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+2.3	23.58	23.63	23.54
+2.4	23.54	23.56	23.57
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+2.7	23.58	23.62	23.59
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+2.9	23.56	23.53	23.61
+3.0	23.54	23.58	23.57
+3.1	23.65	23.63	23.55
+3.2	23.63	23.53	23.66
+3.3	23.55	23.57	23.64
+3.4	23.56	23.66	23.56
+3.5	23.56	23.58	23.55
+3.6	23.61	23.61	23.69
+3.7	23.57	23.69	23.62
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+3.9	23.49	23.58	23.64
+4.0	23.55	23.69	23.63
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+4.3	23.6	23.56	23.58
+4.4	23.58	23.6	23.69
+4.5	23.53	23.58	23.65
+4.6	23.5	23.53	23.63
+4.7	23.63	23.61	23.56
+4.8	23.49	23.67	23.61
+4.9	23.58	23.67	23.56
+5.0	23.58	23.62	23.49
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+5.3	23.57	23.58	23.58
+5.4	23.58	23.61	23.58
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+5.7	23.61	23.65	23.54
+5.8	23.6	23.6	23.6
+5.9	23.64	23.61	23.63
+6.0	23.66	23.61	23.65
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+6.7	23.6	23.62	23.65
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+7.6	23.63	23.54	23.51
+7.7	23.66	23.62	23.51
+7.8	23.6	23.58	23.5
+7.9	23.61	23.61	23.58
+8.0	23.64	23.61	23.53
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+8.5	23.64	23.56	23.52
+8.6	23.59	23.55	23.66
+8.7	23.6	23.52	23.58
+8.8	23.62	23.66	23.64
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+14.7	23.61	23.64	23.61
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+15.0	23.66	23.65	23.55
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+15.6	23.7	23.61	23.73
+15.7	23.66	23.67	23.66
+15.8	23.61	23.59	23.66
+15.9	23.64	23.61	23.63
+16.0	23.6	23.6	23.59
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+16.5	23.66	23.61	23.62
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+16.7	23.63	23.63	23.68
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+16.9	23.71	23.6	23.61
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+17.7	23.66	23.62	23.67
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+23.0	23.73	23.69	23.71
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+23.9	23.72	23.72	23.62
+24.0	23.63	23.69	23.58
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atlas_1000_analysis/1g9g_A/1g9g_A_pLDDT.tsv

@@ -0,0 +1,630 @@
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+F	98.96
+A	98.93
+A	98.95
+W	98.95
+V	98.91
+L	98.91
+S	98.92
+T	98.8
+D	98.74
+A	98.71
+N	98.61
+F	98.84
+K	98.87
+P	98.87
+K	98.86
+S	98.76
+S	98.63
+N	98.85
+G	98.86
+A	98.88
+S	98.9
+D	98.92
+W	98.96
+A	98.93
+K	98.94
+S	98.96
+L	98.95
+D	98.94
+R	98.96
+Q	98.96
+L	98.95
+E	98.96
+F	98.97
+Y	98.97
+Q	98.95
+W	98.95
+L	98.96
+Q	98.94
+S	98.96
+A	98.91
+E	98.89
+G	98.79
+A	98.92
+I	98.97
+A	98.9
+G	98.83
+G	98.93
+A	98.96
+T	98.95
+N	98.94
+S	98.88
+W	98.92
+N	98.75
+G	98.7
+R	98.85
+Y	98.82
+E	98.83
+A	98.65
+V	98.73
+P	98.79
+S	98.31
+G	98.43
+T	98.89
+S	98.87
+T	98.96
+F	98.94
+Y	98.85
+G	98.77
+M	98.95
+G	98.92
+Y	98.94
+V	98.84
+E	98.9
+N	98.84
+P	98.72
+V	98.6
+Y	97.19
+A	98.48
+D	98.13
+P	98.33
+G	98.53
+S	98.66
+N	98.8
+T	98.76
+W	98.78
+F	98.91
+G	98.76
+M	98.9
+Q	98.94
+V	98.93
+W	98.89
+S	98.95
+M	98.96
+Q	98.96
+R	98.93
+V	98.96
+A	98.95
+E	98.93
+L	98.95
+Y	98.95
+Y	98.92
+K	98.86
+T	98.83
+G	98.69
+D	98.81
+A	98.82
+R	98.85
+A	98.9
+K	98.91
+K	98.87
+L	98.93
+L	98.95
+D	98.91
+K	98.93
+W	98.95
+A	98.92
+K	98.9
+W	98.91
+I	98.9
+N	98.89
+G	98.71
+E	98.91
+I	98.88
+K	98.9
+F	98.8
+N	98.34
+A	98.26
+D	97.8
+G	98.26
+T	98.72
+F	98.88
+Q	98.89
+I	98.93
+P	98.87
+S	98.61
+T	98.83
+I	98.84
+D	98.81
+W	98.88
+E	98.87
+G	98.78
+Q	98.92
+P	98.89
+D	98.86
+T	98.89
+W	98.85
+N	98.66
+P	97.42
+T	97.6
+Q	98.38
+G	97.98
+Y	98.74
+T	98.74
+G	98.53
+N	98.79
+A	98.73
+N	98.77
+L	98.92
+H	98.93
+V	98.92
+K	98.86
+V	98.84
+V	98.77
+N	98.6
+Y	98.83
+G	98.42
+T	98.76
+D	98.77
+L	98.89
+G	98.8
+C	98.89
+A	98.96
+S	98.96
+S	98.96
+L	98.97
+A	98.97
+N	98.95
+T	98.96
+L	98.96
+T	98.96
+Y	98.96
+Y	98.95
+A	98.92
+A	98.87
+K	98.85
+S	98.8
+G	98.71
+D	98.84
+E	98.84
+T	98.83
+S	98.91
+R	98.9
+Q	98.83
+N	98.91
+A	98.94
+Q	98.9
+K	98.87
+L	98.96
+L	98.96
+D	98.92
+A	98.89
+M	98.93
+W	98.92
+N	98.85
+N	98.82
+Y	98.84
+S	98.88
+D	98.82
+S	98.8
+K	98.83
+G	98.91
+I	98.94
+S	98.91
+T	98.84
+V	98.74
+E	97.59
+Q	98.32
+R	98.18
+G	97.88
+D	98.27
+Y	98.7
+H	98.77
+R	98.83
+F	98.89
+L	98.82
+D	98.45
+Q	98.85
+E	98.81
+V	98.91
+F	98.85
+V	98.9
+P	98.7
+A	98.53
+G	98.3
+W	98.84
+T	98.69
+G	98.84
+K	98.93
+M	98.93
+P	98.86
+N	98.68
+G	98.8
+D	98.89
+V	98.89
+I	98.93
+K	98.82
+S	98.78
+G	98.4
+V	98.89
+K	98.9
+F	98.92
+I	98.89
+D	98.9
+I	98.9
+R	98.88
+S	98.89
+K	98.87
+Y	98.89
+K	98.81
+Q	98.82
+D	98.83
+P	98.8
+E	98.77
+W	98.85
+Q	98.8
+T	98.78
+M	98.83
+V	98.73
+A	98.79
+A	98.74
+L	98.6
+Q	98.27
+A	98.36
+G	97.6
+Q	98.53
+V	98.43
+P	98.74
+T	98.72
+Q	98.76
+R	98.85
+L	98.79
+H	98.92
+R	98.93
+F	98.96
+W	98.88
+A	98.92
+Q	98.96
+S	98.93
+E	98.95
+F	98.97
+A	98.95
+V	98.94
+A	98.94
+N	98.96
+G	98.88
+V	98.94
+Y	98.94
+A	98.89
+I	98.85
+L	98.71
+F	98.76
+P	98.07
+D	92.44

atlas_1000_analysis/1g9g_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/1g9g_A/extract.done

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

atlas_1000_analysis/1msk_A/1msk_A_Bfactor.tsv

@@ -0,0 +1,332 @@
+Bfactor
+""
+""
+""
+""
+48.07
+43.29
+34.32
+25.23
+21.95
+19.78
+24.56
+21.12
+17.49
+18.34
+24.63
+21.09
+21.3
+22.98
+25.8
+24.14
+27.13
+25.63
+32.88
+27.88
+22.23
+23.33
+13.99
+9.98
+7.75
+9.71
+9.56
+4.59
+9.12
+7.58
+13.1
+14.35
+15.29
+13.39
+21.18
+17.23
+13.07
+12.29
+13.94
+11.31
+13.18
+14.55
+17.88
+16.86
+12.5
+15.99
+17.95
+21.4
+22.18
+19.91
+25.2
+35.87
+38.29
+38.31
+41.57
+40.26
+38.65
+39.73
+41.39
+38.84
+41.32
+44.29
+38.42
+41.17
+51.09
+53.28
+55.27
+47.75
+38.37
+31.13
+22.01
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+22.87
+26.48
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+23.46
+19.74
+23.05
+19.52
+15.53
+15.77
+17.57
+16.31
+14.9
+17.17
+18.4
+18.4
+19.33
+22.83
+24.95
+24.22
+23.12
+16.98
+14.6
+11.42
+14.52
+9.71
+8.04
+4.36
+6.58
+7.73
+7.12
+4.71
+6.95
+3.96
+6.67
+10.38
+12.32
+8.82
+8.25
+6.08
+5.16
+7.74
+8.67
+13.61
+11.29
+11.27
+16.15
+12.99
+17.61
+17.53
+14.29
+12.75
+13.06
+10.18
+10.36
+8.59
+10.84
+11.93
+9.34
+15.37
+22.55
+31.18
+41.85
+51.83
+57.36
+50.19
+40.47
+28.54
+21.21
+16.77
+10.03
+10.61
+11.4
+10.62
+10.91
+8.44
+8.6
+9.64
+12.55
+16.42
+15.28
+15.43
+15.08
+12.74
+8.99
+5.23
+6.15
+4.95
+10.68
+7.75
+8.1
+10.48
+11.99
+12.15
+12.43
+17.12
+19.41
+20.37
+24.47
+23.97
+24.31
+26.98
+32.26
+34.68
+37.34
+45.33
+45.38
+45.86
+38.66
+34.92
+36.41
+29.0
+28.43
+25.58
+23.07
+18.57
+17.52
+17.39
+14.31
+15.81
+15.95
+16.57
+9.2
+6.95
+7.97
+9.49
+10.11
+6.17
+7.75
+9.3
+10.21
+9.84
+8.19
+8.15
+7.77
+8.19
+8.69
+11.98
+10.68
+9.71
+11.6
+11.34
+11.72
+16.94
+21.34
+26.15
+23.92
+31.79
+25.27
+24.97
+25.37
+27.1
+20.7
+13.44
+16.49
+21.12
+20.63
+24.18
+17.97
+13.8
+10.36
+7.75
+4.26
+8.59
+8.59
+12.25
+13.37
+13.88
+14.88
+11.6
+12.66
+15.71
+14.61
+15.98
+12.0
+6.67
+9.38
+9.81
+13.92
+12.63
+11.63
+14.71
+11.98
+10.06
+14.33
+10.24
+19.97
+23.08
+18.96
+18.2
+17.21
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+18.13
+21.99
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+21.26
+19.96
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+20.85
+18.6
+15.98
+13.61
+10.23
+9.31
+11.14
+8.28
+8.54
+8.26
+10.0
+9.15
+10.58
+15.15
+16.29
+12.36
+17.62
+16.03
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+15.53
+18.96
+24.12
+27.45
+23.4
+19.04
+15.76
+13.7
+10.57
+9.29
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+9.43
+9.01
+9.45
+12.3
+11.71
+16.86
+17.46
+23.61
+27.21
+26.79
+32.53
+30.17
+21.21
+24.46
+24.35
+21.39
+24.06
+28.81
+27.24
+29.28
+27.79
+34.45
+40.4
+57.94
+68.73
+80.06

atlas_1000_analysis/1msk_A/1msk_A_Neq.tsv

@@ -0,0 +1,332 @@
+seq	Neq_R1	Neq_R2	Neq_R3
+K	1.0	1.0	1.0
+K	1.0	1.0	1.0
+P	3.038	1.141	3.078
+R	3.295	1.018	2.078
+T	2.263	1.802	1.779
+P	2.016	1.018	1.972
+P	1.019	1.002	1.0
+V	1.001	1.001	1.0
+T	1.0	1.0	1.0
+L	1.0	1.0	1.0
+E	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+R	1.006	1.004	1.01
+D	1.076	1.028	1.074
+N	3.613	3.935	3.445
+D	1.002	1.001	1.002
+F	1.423	1.134	1.137
+A	1.189	1.076	1.037
+F	1.084	1.139	1.19
+D	1.06	1.096	1.123
+W	1.051	1.09	1.11
+Q	1.018	1.034	1.031
+A	2.999	2.813	3.024
+Y	1.159	1.141	1.137
+T	1.004	1.006	1.007
+P	1.008	1.0	1.01
+P	1.009	1.001	1.006
+V	1.0	1.0	1.004
+A	1.002	1.001	1.796
+H	1.028	1.163	2.208
+R	1.998	1.964	2.623
+L	1.205	1.122	1.973
+G	1.011	1.058	1.102
+V	1.23	1.175	1.113
+Q	1.098	1.006	1.001
+E	1.106	1.005	1.0
+V	1.084	1.005	1.003
+E	1.738	1.012	1.001
+A	1.454	1.0	1.0
+S	1.004	1.0	1.0
+I	1.0	1.0	1.0
+E	1.0	1.0	1.0
+T	1.0	1.0	1.0
+L	1.0	1.0	1.0
+R	1.0	1.002	1.0
+N	1.0	1.001	1.0
+Y	3.019	2.887	2.927
+I	1.041	1.037	1.021
+D	1.015	1.071	1.02
+W	1.0	1.0	1.0
+T	1.0	1.0	1.0
+P	1.0	1.0	1.0
+F	1.0	1.0	1.0
+F	1.0	1.0	1.0
+M	1.0	1.0	1.0
+T	1.0	1.0	1.0
+W	1.0	1.0	1.0
+S	1.0	1.103	1.044
+L	1.254	1.58	1.336
+A	2.232	2.571	2.125
+G	1.73	1.887	1.822
+K	1.937	1.631	1.759
+Y	1.001	1.002	1.001
+P	1.0	1.001	1.0
+R	1.0	1.001	1.001
+I	1.0	1.001	1.0
+L	1.002	1.001	1.001
+E	2.971	3.01	3.018
+D	2.669	2.622	2.711
+E	1.148	1.042	1.17
+V	1.047	1.0	1.068
+V	1.073	1.0	1.093
+G	1.0	1.0	1.0
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+A	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+R	1.0	1.0	1.0
+L	1.0	1.0	1.0
+F	1.0	1.0	1.0
+K	1.0	1.0	1.0
+D	1.0	1.0	1.0
+A	1.0	1.0	1.0
+N	1.0	1.0	1.0
+D	1.0	1.0	1.0
+M	1.0	1.0	1.0
+L	1.0	1.0	1.0
+D	1.0	1.0	1.0
+K	1.0	1.0	1.0
+L	1.0	1.0	1.0
+S	1.0	1.0	1.0
+A	1.0	1.0	1.0
+E	1.0	1.0	1.0
+K	2.099	1.747	1.955
+T	1.255	1.045	1.055
+L	2.219	1.468	1.661
+N	1.69	1.0	1.001
+P	2.701	1.521	1.48
+R	1.0	1.0	1.001
+G	1.0	1.0	1.0
+V	1.0	1.0	1.001
+V	1.0	1.0	1.0
+G	1.0	1.0	1.0
+L	1.0	1.0	1.0
+F	1.0	1.0	1.0
+P	1.0	1.0	1.0
+A	1.0	1.0	1.0
+N	1.0	1.0	1.0
+R	1.259	1.15	1.113
+V	1.377	1.205	1.168
+G	1.055	1.11	1.064
+D	1.992	2.08	2.047
+D	1.443	1.354	1.327
+I	1.0	1.0	1.0
+E	1.0	1.0	1.0
+I	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+R	1.0	1.0	1.0
+D	1.88	1.824	1.911
+E	1.01	1.039	1.077
+T	1.453	1.474	1.667
+R	1.999	1.915	2.064
+T	1.024	1.013	1.032
+H	1.505	1.549	1.65
+V	1.212	1.316	1.283
+I	1.0	1.003	1.0
+N	1.422	1.461	1.421
+V	1.0	1.003	1.0
+S	1.0	1.0	1.0
+H	1.0	1.0	1.0
+H	1.0	1.0	1.0
+L	1.0	1.001	1.007
+R	1.0	1.0	1.0
+Q	1.011	1.058	1.018
+Q	1.004	1.03	1.006
+T	1.118	1.098	1.074
+E	1.517	1.912	1.483
+K	1.586	1.449	1.92
+T	1.46	1.15	1.955
+G	1.872	1.637	2.78
+F	1.293	1.077	1.682
+A	1.075	1.099	1.447
+N	1.04	1.085	1.151
+Y	1.0	1.053	1.004
+C	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+D	1.0	1.001	1.0
+F	1.937	1.867	1.956
+V	1.08	1.052	1.061
+A	1.0	1.001	1.0
+P	1.017	1.001	1.0
+K	2.123	2.787	1.423
+L	3.914	3.955	3.152
+S	3.821	4.558	3.106
+G	3.799	4.949	2.877
+K	2.092	3.004	1.928
+A	1.999	2.042	1.944
+D	1.0	1.004	1.031
+Y	1.024	1.015	1.0
+I	1.0	1.0	1.0
+G	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0
+T	2.956	1.451	1.324
+G	2.081	1.001	1.007
+G	1.94	1.346	1.842
+L	1.9	1.048	1.07
+E	1.008	1.0	1.0
+E	1.004	1.0	1.0
+D	1.0	1.001	1.005
+A	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+D	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+E	1.0	1.0	1.0
+A	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+H	1.0	1.0	1.0
+D	1.443	1.357	1.366
+D	1.663	1.473	1.51
+Y	1.044	1.026	1.04
+N	1.0	1.0	1.0
+K	1.0	1.0	1.0
+I	1.0	1.0	1.0
+M	1.0	1.0	1.0
+V	1.0	1.0	1.0
+K	1.0	1.0	1.0
+A	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+D	1.0	1.0	1.0
+R	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+E	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+A	1.0	1.0	1.0
+E	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+L	1.0	1.0	1.0
+H	1.0	1.0	1.0
+E	1.0	1.0	1.0
+R	1.0	1.0	1.0
+V	1.0	1.0	1.0
+R	1.0	1.0	1.0
+K	1.0	1.0	1.0
+V	1.004	1.0	1.001
+Y	1.013	1.002	1.01
+W	1.001	1.0	1.002
+G	1.302	1.244	1.319
+Y	1.156	1.192	1.649
+A	3.093	2.448	3.259
+P	2.702	1.873	4.236
+N	4.424	2.786	7.595
+E	3.043	1.316	1.819
+N	3.83	1.29	2.745
+L	3.364	1.292	1.035
+S	2.153	1.151	1.009
+N	1.83	1.0	1.0
+E	1.012	1.0	1.0
+E	1.514	1.0	1.0
+L	1.0	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.0	1.0
+E	1.009	1.047	1.042
+N	1.0	1.001	1.003
+Y	2.038	1.551	1.42
+Q	1.916	1.384	1.887
+G	1.88	1.159	1.837
+I	2.023	1.242	1.612
+R	1.489	1.931	1.892
+P	1.0	1.0	1.0
+A	1.005	1.001	1.0
+P	1.0	1.0	1.0
+G	1.0	1.0	1.0
+Y	1.422	1.688	1.378
+P	1.022	1.016	1.02
+A	1.08	1.089	1.257
+C	1.174	1.373	1.49
+P	2.592	2.227	2.364
+E	1.775	1.854	1.843
+H	1.179	1.51	1.245
+T	1.0	1.0	1.0
+E	1.0	1.005	1.0
+K	1.0	1.0	1.0
+A	1.0	1.0	1.0
+T	1.0	1.0	1.0
+I	1.0	1.0	1.0
+W	1.0	1.0	1.0
+E	1.0	1.0	1.0
+L	1.0	1.0	1.0
+L	1.0	1.0	1.0
+E	1.021	1.036	1.031
+V	1.0	1.0	1.001
+E	1.848	1.967	1.999
+K	1.231	1.244	1.062
+H	4.672	2.745	1.025
+T	3.121	2.237	1.005
+G	2.969	2.281	1.023
+M	1.978	1.806	1.0
+K	1.607	1.014	1.018
+L	1.035	1.001	1.674
+T	1.033	1.0	2.442
+E	1.11	1.052	2.668
+S	1.171	1.068	3.132
+F	1.005	1.0	2.139
+A	1.0	1.0	1.0
+M	1.12	1.067	1.203
+W	1.894	1.0	1.001
+P	2.135	1.0	1.0
+G	2.067	1.994	1.752
+A	2.357	2.737	2.59
+S	2.264	1.068	1.194
+V	2.182	1.679	2.169
+S	1.004	1.0	1.0
+G	1.001	1.0	1.0
+W	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+F	1.001	1.0	1.0
+S	1.0	1.0	1.0
+H	1.438	1.561	1.423
+P	1.063	1.077	1.06
+D	1.615	1.572	1.619
+S	1.011	1.011	1.009
+K	1.002	1.003	1.005
+Y	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+A	2.657	1.795	2.115
+V	2.489	1.528	2.817
+A	2.239	1.258	2.969
+Q	2.477	1.22	2.577
+I	1.959	1.103	1.851
+Q	1.0	1.0	1.0
+R	1.0	1.0	1.0
+D	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+D	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+A	1.0	1.0	1.0
+R	1.0	1.0	1.0
+R	1.0	1.0	1.0
+K	1.0	1.0	1.0
+G	1.0	1.0	1.0
+M	1.0	1.0	1.0
+S	1.0	1.0	1.0
+V	1.0	1.0	1.0
+T	1.0	1.0	1.0
+E	1.0	1.0	1.0
+V	1.0	1.0	1.0
+E	1.0	1.0	1.0
+R	1.0	1.0	1.0
+W	1.004	1.004	1.006
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+P	1.002	1.019	1.002
+N	2.561	3.188	2.72
+L	2.111	2.686	2.367
+G	1.594	2.575	1.605
+Y	1.112	2.138	1.123
+D	1.339	1.529	1.588
+A	1.0	1.0	1.0
+D	1.0	1.0	1.0

atlas_1000_analysis/1msk_A/1msk_A_RMSD.tsv

@@ -0,0 +1,1002 @@
+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.0	0.83	1.01
+0.2	1.23	1.03	1.17
+0.3	1.15	0.91	1.11
+0.4	1.27	1.0	1.21
+0.5	1.4	1.01	1.25
+0.6	1.22	0.89	1.21
+0.7	1.43	1.02	1.55
+0.8	1.37	1.12	1.23
+0.9	1.19	1.05	1.19
+1.0	1.28	1.11	1.38
+1.1	1.08	1.27	1.44
+1.2	1.11	1.17	1.36
+1.3	1.07	1.1	1.05
+1.4	1.15	1.28	1.25
+1.5	1.12	1.36	1.01
+1.6	1.13	1.19	1.31
+1.7	1.25	1.02	1.68
+1.8	1.2	1.15	1.48
+1.9	1.41	1.32	1.6
+2.0	1.24	1.31	1.33
+2.1	1.56	1.55	1.4
+2.2	1.57	1.16	1.46
+2.3	1.35	1.46	1.43
+2.4	1.39	1.31	1.14
+2.5	1.28	1.52	1.2
+2.6	1.31	1.26	1.31
+2.7	1.47	1.21	1.65
+2.8	1.55	1.31	1.68
+2.9	1.55	1.31	1.38
+3.0	1.54	1.38	1.44
+3.1	1.5	1.45	1.43
+3.2	1.59	1.75	1.33
+3.3	1.61	1.38	1.16
+3.4	1.43	1.59	1.18
+3.5	1.45	1.4	1.36
+3.6	1.47	1.68	1.25
+3.7	1.37	1.68	1.21
+3.8	1.32	1.52	1.19
+3.9	1.73	1.33	1.31
+4.0	1.57	1.19	1.2
+4.1	1.72	1.52	1.3
+4.2	1.59	1.58	1.65
+4.3	1.67	1.96	1.67
+4.4	1.7	1.92	1.57
+4.5	1.56	1.58	1.86
+4.6	1.86	1.94	1.68
+4.7	1.64	2.17	1.47
+4.8	1.69	2.02	1.73
+4.9	1.57	2.2	1.71
+5.0	1.64	1.52	1.36
+5.1	1.69	1.58	1.53
+5.2	1.43	1.6	1.64
+5.3	1.63	1.9	1.57
+5.4	1.77	1.48	1.51
+5.5	1.75	1.81	1.62
+5.6	1.55	1.5	1.76
+5.7	1.78	1.9	1.47
+5.8	1.48	1.69	1.52
+5.9	1.89	1.79	1.31
+6.0	1.31	1.86	1.58
+6.1	1.57	1.79	1.75
+6.2	1.68	1.6	1.48
+6.3	1.85	1.55	1.66
+6.4	1.5	1.74	1.47
+6.5	1.41	1.64	1.62
+6.6	1.68	1.52	1.8
+6.7	1.68	1.72	1.74
+6.8	1.86	2.05	1.89
+6.9	1.8	1.99	1.71
+7.0	1.61	1.99	1.57
+7.1	1.45	1.57	1.68
+7.2	1.79	1.69	2.06
+7.3	1.77	1.83	1.85
+7.4	1.79	1.49	1.85
+7.5	1.69	1.62	1.86
+7.6	1.88	1.23	1.87
+7.7	1.74	1.23	2.14
+7.8	1.72	1.46	1.92
+7.9	1.69	2.04	2.29
+8.0	2.1	1.52	2.02
+8.1	1.78	1.37	2.23
+8.2	1.92	1.39	2.01
+8.3	1.42	1.68	2.08
+8.4	1.43	1.75	1.86
+8.5	1.83	1.75	2.0
+8.6	1.63	1.51	1.97
+8.7	1.63	1.53	2.39
+8.8	1.55	1.41	2.08
+8.9	1.37	1.5	2.15
+9.0	1.47	1.74	1.98
+9.1	1.5	1.47	1.75
+9.2	1.62	1.39	2.04
+9.3	1.59	1.53	2.2
+9.4	2.02	1.54	2.15
+9.5	2.03	1.68	1.93
+9.6	1.7	1.43	1.95
+9.7	1.76	1.35	2.02
+9.8	2.47	1.4	1.65
+9.9	1.91	1.6	1.96
+10.0	2.13	1.36	1.84
+10.1	2.45	1.64	1.84
+10.2	1.89	1.49	2.11
+10.3	1.63	1.82	2.35
+10.4	1.72	2.12	2.03
+10.5	1.57	1.51	1.93
+10.6	1.93	1.54	2.43
+10.7	1.63	1.92	2.1
+10.8	1.71	1.88	2.16
+10.9	1.66	1.58	1.94
+11.0	1.76	1.87	2.23
+11.1	1.48	1.92	1.97
+11.2	1.43	1.89	1.68
+11.3	1.63	1.96	1.91
+11.4	1.75	2.02	2.04
+11.5	1.66	1.43	2.06
+11.6	1.55	1.48	2.07
+11.7	1.5	1.86	2.05
+11.8	1.69	1.71	2.01
+11.9	1.77	1.71	1.78
+12.0	1.77	1.94	2.1
+12.1	1.83	2.14	1.95
+12.2	1.94	1.74	1.88
+12.3	1.97	1.44	2.18
+12.4	2.09	1.91	2.09
+12.5	1.87	1.63	2.08
+12.6	1.98	1.69	1.81
+12.7	2.01	1.41	1.57
+12.8	2.17	1.69	1.76
+12.9	1.93	1.75	1.84
+13.0	1.73	2.05	1.93
+13.1	1.68	2.09	2.1
+13.2	1.72	1.68	2.06
+13.3	1.7	1.37	2.03
+13.4	1.71	1.47	1.96
+13.5	1.55	1.75	1.9
+13.6	1.87	1.62	2.01
+13.7	1.87	1.66	2.02
+13.8	1.7	2.18	1.92
+13.9	1.68	1.71	2.18
+14.0	1.56	1.66	2.05
+14.1	1.8	2.2	2.26
+14.2	1.79	1.76	2.11
+14.3	1.99	2.08	2.02
+14.4	1.8	1.73	1.87
+14.5	1.84	2.11	1.9
+14.6	1.52	1.83	2.08
+14.7	1.77	1.74	2.42
+14.8	1.9	1.71	1.95
+14.9	1.57	1.73	2.04
+15.0	2.01	1.87	2.16
+15.1	1.75	1.65	2.06
+15.2	1.89	1.49	2.1
+15.3	1.57	1.62	2.21
+15.4	1.93	1.64	2.06
+15.5	1.78	1.58	2.07
+15.6	1.81	1.8	2.26
+15.7	1.86	1.96	2.09
+15.8	1.93	1.8	1.84
+15.9	1.71	1.68	2.02
+16.0	2.2	1.74	1.9
+16.1	1.97	1.77	1.72
+16.2	2.02	1.76	1.89
+16.3	1.98	1.93	1.9
+16.4	2.3	2.05	2.14
+16.5	2.21	1.85	2.22
+16.6	1.77	2.26	2.31
+16.7	2.12	1.66	2.02
+16.8	2.24	1.76	2.55
+16.9	1.78	1.69	2.06
+17.0	2.03	1.49	2.15
+17.1	1.74	2.0	2.25
+17.2	1.52	1.91	1.94
+17.3	1.48	1.87	1.9
+17.4	1.45	1.72	1.86
+17.5	1.54	1.61	2.0
+17.6	1.56	1.53	1.82
+17.7	1.68	1.54	1.97
+17.8	1.78	1.78	1.99
+17.9	1.84	1.82	1.99
+18.0	1.92	1.72	1.94
+18.1	1.96	1.69	1.95
+18.2	2.0	2.06	1.94
+18.3	1.97	1.68	2.13
+18.4	1.9	1.83	2.16
+18.5	1.89	1.9	2.19
+18.6	1.94	1.86	2.14
+18.7	2.05	1.59	2.13
+18.8	2.12	1.79	2.1
+18.9	2.03	1.86	2.64
+19.0	2.28	1.56	2.18
+19.1	2.16	2.03	2.15
+19.2	1.96	1.81	2.06
+19.3	2.21	1.72	1.99
+19.4	2.17	1.7	1.82
+19.5	2.05	1.97	2.34
+19.6	2.25	1.66	2.51
+19.7	2.6	1.84	2.23
+19.8	2.23	1.81	2.36
+19.9	1.88	1.78	2.23
+20.0	2.41	1.52	2.18
+20.1	2.07	1.83	2.33
+20.2	2.37	1.73	2.59
+20.3	2.2	2.12	2.59
+20.4	2.54	1.85	2.34
+20.5	2.55	2.0	2.37
+20.6	2.73	2.03	2.31
+20.7	2.5	2.31	2.1
+20.8	2.74	1.94	2.05
+20.9	2.32	2.34	2.31
+21.0	2.13	1.9	2.27
+21.1	2.43	1.93	2.57
+21.2	2.32	1.8	2.23
+21.3	2.75	2.22	2.32
+21.4	2.53	1.8	1.9
+21.5	2.45	2.01	1.98
+21.6	2.45	1.93	2.22
+21.7	2.38	1.71	2.24
+21.8	2.7	1.8	2.56
+21.9	2.63	1.73	2.19
+22.0	2.2	1.74	1.79
+22.1	2.61	1.48	2.23
+22.2	2.83	1.64	2.32
+22.3	2.39	1.73	2.03
+22.4	2.62	1.66	2.35
+22.5	2.56	1.79	2.17
+22.6	2.48	1.47	2.26
+22.7	2.67	1.64	2.34
+22.8	2.39	1.64	1.94
+22.9	2.59	1.61	2.22
+23.0	2.44	1.64	2.27
+23.1	2.28	1.8	2.3
+23.2	2.67	1.87	2.16
+23.3	2.71	1.86	2.08
+23.4	2.61	1.81	2.52
+23.5	2.63	1.57	2.11
+23.6	2.72	1.3	2.33
+23.7	2.72	1.66	2.32
+23.8	2.58	1.65	2.34
+23.9	2.56	1.33	2.35
+24.0	2.71	1.54	2.21
+24.1	2.73	1.31	2.43
+24.2	2.67	1.61	2.52
+24.3	2.63	1.62	2.54
+24.4	2.46	1.74	2.05
+24.5	2.61	1.82	2.23
+24.6	2.69	1.6	2.5
+24.7	2.54	1.7	2.25
+24.8	2.26	1.6	1.98
+24.9	2.44	1.8	2.17
+25.0	2.77	1.75	1.93
+25.1	3.02	1.84	2.0
+25.2	2.53	1.76	2.11
+25.3	2.61	1.49	2.32
+25.4	3.13	1.49	2.57
+25.5	2.54	1.49	2.29
+25.6	2.37	1.4	2.34
+25.7	2.53	1.53	2.23
+25.8	2.36	1.48	2.43
+25.9	2.58	1.61	2.12
+26.0	2.55	1.48	2.02
+26.1	2.35	1.39	1.97
+26.2	2.49	1.79	2.21
+26.3	2.09	1.41	2.31
+26.4	2.32	1.56	2.07
+26.5	2.44	1.72	1.85
+26.6	2.33	1.53	2.11
+26.7	2.2	1.97	2.33
+26.8	2.15	1.69	2.16
+26.9	2.66	1.65	1.9
+27.0	2.33	1.63	2.12
+27.1	2.26	1.5	2.26
+27.2	2.36	1.5	1.92
+27.3	2.46	1.7	2.06
+27.4	2.13	1.38	1.98
+27.5	2.03	1.44	1.86
+27.6	2.1	1.64	1.85
+27.7	2.25	1.37	1.72
+27.8	2.13	1.63	1.91
+27.9	2.28	1.58	1.97
+28.0	2.54	1.44	2.17
+28.1	2.57	1.48	2.16
+28.2	2.33	1.48	1.84
+28.3	2.66	1.52	1.9
+28.4	2.36	1.47	2.04
+28.5	2.64	1.37	2.02
+28.6	2.69	1.28	2.0
+28.7	2.29	1.39	1.94
+28.8	2.02	1.53	2.12
+28.9	2.14	1.36	2.41
+29.0	1.91	1.35	2.15
+29.1	2.07	1.49	2.17
+29.2	2.35	1.41	2.3
+29.3	2.23	1.68	2.18
+29.4	2.92	1.19	2.33
+29.5	2.73	1.41	2.18
+29.6	2.56	1.44	2.26
+29.7	2.73	1.45	2.61
+29.8	3.17	1.29	2.24
+29.9	3.17	1.49	2.45
+30.0	2.59	1.38	1.98
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+75.6	3.42	1.57	1.82
+75.7	3.33	1.56	1.82
+75.8	3.6	1.59	2.08
+75.9	3.6	1.88	2.04
+76.0	3.67	1.51	1.95
+76.1	3.68	1.5	2.06
+76.2	3.76	1.41	2.02
+76.3	3.49	1.57	2.18
+76.4	3.45	1.85	1.99
+76.5	3.47	1.53	2.11
+76.6	4.11	1.54	2.13
+76.7	3.8	1.52	1.96
+76.8	3.72	1.48	2.05
+76.9	3.57	1.58	1.7
+77.0	3.46	1.72	1.94
+77.1	3.55	1.66	1.9
+77.2	3.35	1.62	2.07
+77.3	3.29	1.64	2.37
+77.4	3.41	1.67	2.45
+77.5	3.32	1.9	2.14
+77.6	3.52	1.6	2.09
+77.7	3.75	1.79	2.19
+77.8	3.65	1.69	1.89
+77.9	3.33	1.87	1.96
+78.0	3.27	2.07	2.07
+78.1	3.49	1.73	2.22
+78.2	3.36	1.87	2.23
+78.3	3.34	1.85	2.28
+78.4	3.53	1.71	2.24
+78.5	3.41	1.82	2.3
+78.6	3.69	1.57	2.76
+78.7	3.78	1.6	2.55
+78.8	3.97	1.84	2.25
+78.9	3.63	1.72	2.41
+79.0	3.52	1.87	2.56
+79.1	3.42	2.08	2.24
+79.2	3.47	1.8	2.04
+79.3	3.3	1.71	2.29
+79.4	3.46	1.91	2.4
+79.5	3.31	1.88	2.47
+79.6	3.44	1.5	2.58
+79.7	3.42	1.58	2.61
+79.8	3.33	1.63	2.62
+79.9	3.38	1.69	2.69
+80.0	3.44	1.72	2.89
+80.1	3.77	1.74	2.59
+80.2	3.27	1.88	2.3
+80.3	3.34	1.99	2.37
+80.4	3.43	2.02	2.05
+80.5	3.53	1.92	2.22
+80.6	3.2	2.24	2.1
+80.7	3.36	1.96	2.55
+80.8	3.45	2.05	2.14
+80.9	3.13	2.0	2.28
+81.0	3.58	1.95	2.23
+81.1	3.33	1.98	2.2
+81.2	3.25	1.89	2.2
+81.3	3.44	1.93	1.88
+81.4	3.43	2.19	1.74
+81.5	3.75	2.22	1.76
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+81.7	3.9	1.95	1.81
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+81.9	3.7	2.09	1.74
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+82.2	3.26	2.19	2.17
+82.3	3.6	1.98	2.16
+82.4	3.68	1.94	2.02
+82.5	3.66	2.02	1.73
+82.6	3.63	1.99	1.91
+82.7	3.35	1.96	1.98
+82.8	3.66	2.27	2.0
+82.9	3.69	2.34	2.07
+83.0	3.58	2.13	2.1
+83.1	3.38	2.23	2.15
+83.2	3.69	1.76	2.54
+83.3	3.79	2.05	2.0
+83.4	3.6	1.97	2.15
+83.5	3.65	1.97	2.23
+83.6	3.64	1.77	2.1
+83.7	3.59	2.07	2.55
+83.8	3.26	1.83	2.18
+83.9	3.54	2.0	2.28
+84.0	3.62	1.93	2.29
+84.1	3.52	2.53	2.25
+84.2	3.43	1.87	2.2
+84.3	3.57	2.07	2.15
+84.4	3.7	2.03	2.16
+84.5	3.48	2.17	2.09
+84.6	3.38	1.98	2.27
+84.7	3.71	2.08	2.54
+84.8	3.61	1.93	2.54
+84.9	3.83	2.19	2.49
+85.0	3.73	2.05	2.46
+85.1	3.81	1.97	2.6
+85.2	3.7	2.21	2.42
+85.3	3.89	2.23	2.48
+85.4	3.95	2.28	2.23
+85.5	3.09	2.21	2.34
+85.6	3.68	2.04	2.05
+85.7	3.47	2.15	2.31
+85.8	4.02	1.91	2.4
+85.9	3.68	2.12	2.34
+86.0	3.45	2.17	2.26
+86.1	3.65	2.03	2.33
+86.2	3.74	2.03	2.39
+86.3	3.43	2.09	2.48
+86.4	3.97	2.24	2.06
+86.5	4.03	2.2	2.24
+86.6	4.21	1.97	2.09
+86.7	4.12	1.91	2.17
+86.8	4.13	1.87	1.77
+86.9	4.15	1.79	1.63
+87.0	3.48	1.84	1.8
+87.1	3.71	1.96	1.66
+87.2	3.68	2.02	1.73
+87.3	3.57	2.18	1.89
+87.4	3.81	1.78	1.74
+87.5	3.89	2.14	1.63
+87.6	3.8	2.05	1.61
+87.7	3.62	1.85	1.75
+87.8	3.69	2.38	1.55
+87.9	3.33	2.17	1.52
+88.0	3.07	2.23	1.65
+88.1	3.37	1.91	1.49
+88.2	3.28	2.16	1.55
+88.3	3.46	1.81	1.53
+88.4	3.72	1.97	1.94
+88.5	4.1	2.02	1.56
+88.6	4.09	1.82	1.74
+88.7	3.98	2.05	1.86
+88.8	4.02	2.05	1.65
+88.9	4.13	1.88	1.77
+89.0	4.3	2.13	1.94
+89.1	4.57	2.26	2.05
+89.2	3.72	2.23	1.93
+89.3	3.76	2.23	2.02
+89.4	3.34	2.29	1.85
+89.5	3.41	2.04	2.12
+89.6	3.3	2.38	1.86
+89.7	3.33	2.18	1.92
+89.8	3.36	2.25	1.75
+89.9	3.36	1.96	1.88
+90.0	3.23	1.79	2.07
+90.1	3.44	1.87	1.92
+90.2	3.34	2.06	2.1
+90.3	3.37	2.14	1.93
+90.4	3.43	2.18	1.84
+90.5	3.54	2.24	2.16
+90.6	3.54	1.96	1.87
+90.7	3.94	1.77	2.07
+90.8	3.93	1.73	2.16
+90.9	3.37	1.95	1.98
+91.0	4.0	2.0	2.04
+91.1	3.74	2.03	1.94
+91.2	3.82	2.09	1.95
+91.3	3.48	2.01	2.08
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+91.5	3.49	2.08	2.04
+91.6	3.7	1.79	1.98
+91.7	3.61	1.67	2.03
+91.8	3.36	1.91	2.09
+91.9	3.68	1.88	2.03
+92.0	3.69	1.83	1.92
+92.1	3.03	1.97	1.87
+92.2	3.37	1.68	2.09
+92.3	3.36	1.89	1.98
+92.4	3.16	1.51	2.09
+92.5	3.28	1.67	2.1
+92.6	3.47	1.71	2.37
+92.7	3.5	1.94	2.14
+92.8	3.59	1.74	2.24
+92.9	3.49	1.93	2.07
+93.0	3.28	1.78	2.04
+93.1	3.07	1.82	2.14
+93.2	3.0	2.14	2.35
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+93.4	2.65	1.8	2.38
+93.5	2.64	2.1	2.45
+93.6	3.24	2.0	2.35
+93.7	2.88	1.61	2.2
+93.8	2.97	1.65	2.58
+93.9	2.76	1.65	2.79
+94.0	2.94	1.78	2.4
+94.1	2.87	1.62	2.51
+94.2	2.84	1.92	2.47
+94.3	2.76	1.6	2.61
+94.4	2.72	1.51	2.23
+94.5	2.86	1.41	2.3
+94.6	2.98	1.82	2.25
+94.7	2.85	1.54	2.71
+94.8	2.65	1.58	2.35
+94.9	2.57	1.53	2.4
+95.0	3.1	1.47	2.63
+95.1	2.82	1.46	2.27
+95.2	3.12	1.64	2.4
+95.3	3.1	1.72	1.99
+95.4	3.59	1.5	2.11
+95.5	3.36	1.55	1.88
+95.6	3.1	1.55	2.34
+95.7	3.1	1.8	2.24
+95.8	2.86	1.68	2.22
+95.9	3.04	1.72	2.84
+96.0	3.2	2.03	2.37
+96.1	3.24	2.22	2.24
+96.2	3.1	1.99	2.27
+96.3	3.23	2.09	2.2
+96.4	3.38	1.84	2.38
+96.5	3.34	1.89	2.28
+96.6	3.76	2.0	2.79
+96.7	3.69	1.67	2.67
+96.8	2.99	1.77	2.29
+96.9	2.94	1.72	2.41
+97.0	3.1	1.81	2.32
+97.1	3.34	2.11	2.58
+97.2	3.12	2.3	2.46
+97.3	2.87	2.48	2.6
+97.4	3.42	2.09	2.63
+97.5	3.01	2.29	2.17
+97.6	3.37	2.25	2.37
+97.7	3.34	1.98	2.52
+97.8	2.83	2.22	2.72
+97.9	3.07	2.24	2.44
+98.0	2.48	2.34	2.49
+98.1	2.63	2.3	2.09
+98.2	2.96	2.21	2.05
+98.3	3.24	2.21	2.28
+98.4	3.35	2.1	1.85
+98.5	3.25	1.9	2.12
+98.6	3.08	2.1	2.11
+98.7	3.1	2.18	2.06
+98.8	3.05	2.03	2.23
+98.9	3.02	2.12	2.29
+99.0	3.16	2.42	2.17
+99.1	3.18	2.27	2.16
+99.2	3.04	2.05	2.23
+99.3	2.86	2.39	2.55
+99.4	2.96	2.17	1.95
+99.5	3.43	2.35	2.39
+99.6	2.92	2.3	2.31
+99.7	3.32	2.4	2.38
+99.8	3.25	2.46	2.35
+99.9	2.89	2.26	2.48
+100.0	3.06	2.05	2.31

atlas_1000_analysis/1msk_A/1msk_A_RMSF.tsv

@@ -0,0 +1,332 @@
+seq	RMSF_R1	RMSF_R2	RMSF_R3
+K	10.48	4.02	8.42
+K	8.08	2.73	6.76
+P	6.07	2.26	5.54
+R	4.29	3.05	3.48
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+V	1.25	0.97	1.14
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+E	1.07	0.83	0.96
+A	1.07	0.85	0.93
+A	0.9	0.69	0.73
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+D	1.1	0.8	0.85
+N	1.08	0.73	0.76
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+A	1.6	0.91	0.94
+F	1.34	0.75	0.87
+D	1.49	0.88	1.0
+W	1.34	0.78	1.0
+Q	1.62	1.07	1.45
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+T	1.21	0.72	0.97
+P	1.06	0.57	0.83
+P	1.09	0.62	0.76
+V	1.09	0.71	0.85
+A	0.82	0.72	0.83
+H	0.87	0.99	1.34
+R	0.78	0.75	1.02
+L	0.84	0.7	0.76
+G	0.74	0.67	0.7
+V	0.82	0.58	0.58
+Q	0.98	0.7	0.63
+E	1.41	0.67	0.61
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+E	1.32	0.94	0.8
+A	1.5	0.78	0.76
+S	1.3	0.86	0.88
+I	1.03	0.75	0.74
+E	1.2	0.81	0.86
+T	1.34	0.83	0.89
+L	0.92	0.63	0.71
+R	1.13	0.79	0.82
+N	1.11	0.99	0.97
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+I	1.04	0.71	0.78
+D	1.19	0.87	0.91
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+T	1.43	1.11	1.1
+P	1.45	1.26	1.05
+F	1.3	1.27	0.9
+F	1.46	1.16	1.06
+M	1.7	1.27	1.26
+T	1.71	1.48	1.2
+W	1.75	1.59	1.19
+S	2.02	1.71	1.43
+L	1.98	1.56	1.44
+A	2.28	1.84	1.72
+G	2.11	1.69	1.68
+K	1.92	1.58	1.55
+Y	1.68	1.37	1.34
+P	1.8	1.42	1.43
+R	2.06	1.58	1.62
+I	1.93	1.42	1.51
+L	1.88	1.38	1.48
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+D	2.38	1.78	2.01
+E	2.78	2.1	2.48
+V	2.81	2.14	2.47
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+G	2.04	1.51	1.6
+V	2.0	1.5	1.62
+E	1.87	1.42	1.52
+A	1.62	1.22	1.27
+Q	1.55	1.14	1.24
+R	1.53	1.14	1.24
+L	1.34	1.03	1.07
+F	1.2	0.92	0.96
+K	1.23	0.92	0.99
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+A	0.99	0.81	0.78
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+D	1.02	0.8	0.82
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+L	0.98	0.74	0.82
+S	1.08	0.84	0.88
+A	1.27	0.98	0.98
+E	1.24	0.98	1.07
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+L	0.96	0.63	0.77
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+L	0.57	0.42	0.47
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+A	0.52	0.41	0.45
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+V	0.76	0.56	0.69
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+D	0.61	0.46	0.56
+I	0.53	0.45	0.5
+E	0.55	0.47	0.54
+I	0.54	0.45	0.52
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+D	1.04	0.84	0.9
+E	1.11	1.0	0.97
+T	1.22	1.04	1.02
+R	1.0	0.98	0.92
+T	1.23	1.19	1.16
+H	1.11	0.87	1.04
+V	0.86	0.66	0.83
+I	0.87	0.65	0.89
+N	0.74	0.57	0.73
+V	0.74	0.56	0.66
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+H	0.79	0.54	0.62
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+E	1.45	1.36	1.3
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+A	1.25	0.77	0.77
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+L	0.68	0.46	0.52
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+S	1.69	1.98	1.41
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+K	1.54	1.46	1.33
+A	1.11	0.74	0.86
+D	0.66	0.46	0.49
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+I	0.54	0.42	0.46
+G	0.57	0.46	0.48
+A	0.56	0.45	0.48
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+A	0.8	0.51	0.51
+V	1.05	0.54	0.56
+T	1.38	0.57	0.63
+G	1.75	0.61	0.67
+G	1.7	0.63	0.68
+L	1.71	0.69	0.73
+E	1.28	0.72	0.82
+E	1.29	0.68	0.73
+D	1.44	0.81	0.91
+A	1.5	0.87	0.98
+L	1.34	0.78	0.86
+A	1.39	0.83	0.91
+D	1.63	1.01	1.12
+A	1.63	1.05	1.14
+F	1.58	1.02	1.1
+E	1.81	1.17	1.28
+A	2.03	1.34	1.48
+Q	2.09	1.44	1.56
+H	2.11	1.44	1.58
+D	1.86	1.24	1.34
+D	1.82	1.22	1.32
+Y	1.57	1.05	1.11
+N	1.36	0.89	0.93
+K	1.4	0.85	0.93
+I	1.46	0.89	0.94
+M	1.2	0.79	0.8
+V	1.12	0.63	0.68
+K	1.26	0.67	0.76
+A	1.2	0.73	0.8
+L	0.94	0.56	0.62
+A	1.05	0.56	0.61
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+L	0.9	0.52	0.56
+A	1.05	0.53	0.59
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+A	0.85	0.51	0.55
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+A	0.96	0.52	0.55
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+H	0.83	0.48	0.51
+E	0.91	0.52	0.57
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+R	0.84	0.59	0.61
+K	0.95	0.69	0.74
+V	0.84	0.69	0.75
+Y	0.71	0.61	0.72
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+G	0.97	0.72	0.8
+Y	1.27	0.92	1.03
+A	1.46	0.96	1.14
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+N	2.36	1.49	3.24
+E	2.78	1.59	3.61
+N	3.39	2.08	4.19
+L	2.8	2.08	3.54
+S	4.13	2.76	4.08
+N	5.96	2.96	4.32
+E	5.37	2.78	3.81
+E	3.32	2.19	3.22
+L	4.07	2.08	3.55
+I	5.27	2.33	3.87
+R	4.03	2.13	3.41
+E	3.9	1.89	3.29
+N	3.04	1.98	2.88
+Y	1.98	1.49	2.53
+Q	1.38	1.22	2.15
+G	1.03	0.69	1.15
+I	0.95	0.57	0.68
+R	0.92	0.52	0.55
+P	0.93	0.54	0.59
+A	1.06	0.62	0.62
+P	1.3	0.66	0.67
+G	1.89	0.84	0.84
+Y	1.86	0.83	0.98
+P	1.72	0.69	1.18
+A	1.36	0.63	1.18
+C	1.19	0.67	0.85
+P	1.3	0.83	0.94
+E	1.34	1.21	0.92
+H	1.32	0.92	0.84
+T	1.26	1.03	0.91
+E	0.91	0.83	0.78
+K	0.92	0.65	0.71
+A	1.02	0.64	0.76
+T	0.9	0.67	0.75
+I	0.73	0.56	0.62
+W	0.82	0.58	0.68
+E	0.84	0.67	0.77
+L	0.7	0.62	0.64
+L	0.65	0.6	0.58
+E	0.77	0.68	0.7
+V	0.87	0.65	0.66
+E	1.23	0.88	0.86
+K	1.3	1.03	0.99
+H	1.11	1.01	0.88
+T	1.22	0.94	0.77
+G	1.54	1.13	0.94
+M	1.4	0.83	0.76
+K	1.7	0.86	0.81
+L	1.9	0.89	0.81
+T	2.33	1.12	1.12
+E	2.85	1.35	2.0
+S	2.79	1.28	1.35
+F	2.41	0.87	1.02
+A	2.24	0.96	0.92
+M	1.88	0.84	0.78
+W	1.76	0.76	0.76
+P	1.85	0.72	0.84
+G	2.06	0.83	1.0
+A	2.24	0.91	1.42
+S	1.49	0.58	0.7
+V	1.43	0.54	0.6
+S	1.05	0.5	0.54
+G	0.8	0.48	0.53
+W	0.6	0.44	0.47
+Y	0.64	0.44	0.46
+F	0.73	0.44	0.48
+S	0.9	0.48	0.54
+H	0.87	0.49	0.55
+P	1.16	0.68	0.74
+D	1.13	0.68	0.73
+S	1.0	0.58	0.64
+K	1.22	0.71	0.73
+Y	1.19	0.63	0.76
+Y	1.32	0.64	0.86
+A	1.44	0.66	1.07
+V	1.35	0.64	0.92
+A	1.52	0.77	1.12
+Q	1.45	0.79	1.14
+I	1.17	0.8	1.04
+Q	1.18	0.75	0.98
+R	1.26	0.77	1.02
+D	1.2	0.76	0.97
+Q	1.04	0.63	0.81
+V	1.15	0.68	0.88
+E	1.23	0.77	0.9
+D	1.04	0.71	0.76
+Y	0.96	0.68	0.7
+A	1.17	0.84	0.88
+R	1.16	0.88	0.91
+R	0.92	0.8	0.79
+K	1.01	0.91	0.91
+G	1.22	1.13	1.1
+M	1.39	1.19	1.24
+S	1.54	1.17	1.5
+V	1.42	1.04	1.37
+T	1.55	1.22	1.72
+E	1.56	1.21	1.74
+V	1.36	0.99	1.41
+E	1.39	1.04	1.51
+R	1.54	1.24	1.87
+W	1.47	1.17	1.75
+L	1.3	0.95	1.53
+A	1.48	1.06	1.71
+P	1.55	1.14	1.82
+N	1.28	0.93	1.5
+L	1.28	0.88	1.32
+G	1.3	0.97	1.32
+Y	1.46	1.18	1.57
+D	1.92	1.72	2.1
+A	2.44	3.11	2.65
+D	3.51	5.21	3.99

atlas_1000_analysis/1msk_A/1msk_A_contacts.tsv

@@ -0,0 +1,332 @@
+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+K	-	-	-	-	-	-	-	-
+K	-	-	-	-	-	-	-	-
+P	-	-	-	-	-	-	-	-
+R	-	-	-	-	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	1	0	-	-	A:ACT,1302	-
+E	0	0	1	0	-	-	A:ACT,1302	-
+A	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	1	0	0	-	A:SAM,1301	-	-
+W	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
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+G	0	0	0	0	-	-	-	-
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+V	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
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+D	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
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+V	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
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+Q	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
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+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
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+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
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+Y	0	0	0	0	-	-	-	-
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+A	0	0	0	0	-	-	-	-
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+E	0	0	0	0	-	-	-	-
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+W	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-

atlas_1000_analysis/1msk_A/1msk_A_corresp.tsv

@@ -0,0 +1,332 @@
+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+K	-	897	1	1	1	0	0	0	0
+K	-	898	2	2	1	0	0	0	0
+P	-	899	3	3	1	0	0	0	0
+R	-	900	4	4	1	0	0	0	0
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+P	P	902	6	6	0	0	0	0	0
+P	P	903	7	7	0	0	0	0	0
+V	V	904	8	8	0	0	0	0	0
+T	T	905	9	9	0	0	0	0	0
+L	L	906	10	10	0	0	0	0	0
+E	E	907	11	11	0	0	0	0	0
+A	A	908	12	12	0	0	0	0	0
+A	A	909	13	13	0	0	0	0	0
+R	R	910	14	14	0	0	0	0	0
+D	D	911	15	15	0	0	0	0	0
+N	N	912	16	16	0	0	0	0	0
+D	D	913	17	17	0	0	0	0	0
+F	F	914	18	18	0	0	0	0	0
+A	A	915	19	19	0	0	0	0	0
+F	F	916	20	20	0	0	0	0	0
+D	D	917	21	21	0	0	0	0	0
+W	W	918	22	22	0	0	0	0	0
+Q	Q	919	23	23	0	0	0	0	0
+A	A	920	24	24	0	0	0	0	0
+Y	Y	921	25	25	0	0	0	0	0
+T	T	922	26	26	0	0	0	0	0
+P	P	923	27	27	0	0	0	0	0
+P	P	924	28	28	0	0	0	0	0
+V	V	925	29	29	0	0	0	0	0
+A	A	926	30	30	0	0	0	0	0
+H	H	927	31	31	0	0	0	0	0
+R	R	928	32	32	0	0	0	0	0
+L	L	929	33	33	0	0	0	0	0
+G	G	930	34	34	0	0	0	0	0
+V	V	931	35	35	0	0	0	0	0
+Q	Q	932	36	36	0	0	0	0	0
+E	E	933	37	37	0	0	0	0	0
+V	V	934	38	38	0	0	0	0	0
+E	E	935	39	39	0	0	0	0	0
+A	A	936	40	40	0	0	0	0	0
+S	S	937	41	41	0	0	0	0	0
+I	I	938	42	42	0	0	0	0	0
+E	E	939	43	43	0	0	0	0	0
+T	T	940	44	44	0	0	0	0	0
+L	L	941	45	45	0	0	0	0	0
+R	R	942	46	46	0	0	0	0	0
+N	N	943	47	47	0	0	0	0	0
+Y	Y	944	48	48	0	0	0	0	0
+I	I	945	49	49	0	0	0	0	0
+D	D	946	50	50	0	0	0	0	0
+W	W	947	51	51	0	0	0	0	0
+T	T	948	52	52	0	0	0	0	0
+P	P	949	53	53	0	0	0	0	0
+F	F	950	54	54	0	0	0	0	0
+F	F	951	55	55	0	0	0	0	0
+M	M	952	56	56	0	0	0	0	0
+T	T	953	57	57	0	0	0	0	0
+W	W	954	58	58	0	0	0	0	0
+S	S	955	59	59	0	0	0	0	0
+L	L	956	60	60	0	0	0	0	0
+A	A	957	61	61	0	0	0	0	0
+G	G	958	62	62	0	0	0	0	0
+K	K	959	63	63	0	0	0	0	0
+Y	Y	960	64	64	0	0	0	0	0
+P	P	961	65	65	0	0	0	0	0
+R	R	962	66	66	0	0	0	0	0
+I	I	963	67	67	0	0	0	0	0
+L	L	964	68	68	0	0	0	0	0
+E	E	965	69	69	0	0	0	0	0
+D	D	966	70	70	0	0	0	0	0
+E	E	967	71	71	0	0	0	0	0
+V	V	968	72	72	0	0	0	0	0
+V	V	969	73	73	0	0	0	0	0
+G	G	970	74	74	0	0	0	0	0
+V	V	971	75	75	0	0	0	0	0
+E	E	972	76	76	0	0	0	0	0
+A	A	973	77	77	0	0	0	0	0
+Q	Q	974	78	78	0	0	0	0	0
+R	R	975	79	79	0	0	0	0	0
+L	L	976	80	80	0	0	0	0	0
+F	F	977	81	81	0	0	0	0	0
+K	K	978	82	82	0	0	0	0	0
+D	D	979	83	83	0	0	0	0	0
+A	A	980	84	84	0	0	0	0	0
+N	N	981	85	85	0	0	0	0	0
+D	D	982	86	86	0	0	0	0	0
+M	M	983	87	87	0	0	0	0	0
+L	L	984	88	88	0	0	0	0	0
+D	D	985	89	89	0	0	0	0	0
+K	K	986	90	90	0	0	0	0	0
+L	L	987	91	91	0	0	0	0	0
+S	S	988	92	92	0	0	0	0	0
+A	A	989	93	93	0	0	0	0	0
+E	E	990	94	94	0	0	0	0	0
+K	K	991	95	95	0	0	0	0	0
+T	T	992	96	96	0	0	0	0	0
+L	L	993	97	97	0	0	0	0	0
+N	N	994	98	98	0	0	0	0	0
+P	P	995	99	99	0	0	0	0	0
+R	R	996	100	100	0	0	0	0	0
+G	G	997	101	101	0	0	0	0	0
+V	V	998	102	102	0	0	0	0	0
+V	V	999	103	103	0	0	0	0	0
+G	G	1000	104	104	0	0	0	0	0
+L	L	1001	105	105	0	0	0	0	0
+F	F	1002	106	106	0	0	0	0	0
+P	P	1003	107	107	0	0	0	0	0
+A	A	1004	108	108	0	0	0	0	0
+N	N	1005	109	109	0	0	0	0	0
+R	R	1006	110	110	0	0	0	0	0
+V	V	1007	111	111	0	0	0	0	0
+G	G	1008	112	112	0	0	0	0	0
+D	D	1009	113	113	0	0	0	0	0
+D	D	1010	114	114	0	0	0	0	0
+I	I	1011	115	115	0	0	0	0	0
+E	E	1012	116	116	0	0	0	0	0
+I	I	1013	117	117	0	0	0	0	0
+Y	Y	1014	118	118	0	0	0	0	0
+R	R	1015	119	119	0	0	0	0	0
+D	D	1016	120	120	0	0	0	0	0
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+R	R	1019	123	123	0	0	0	0	0
+T	T	1020	124	124	0	0	0	0	0
+H	H	1021	125	125	0	0	0	0	0
+V	V	1022	126	126	0	0	0	0	0
+I	I	1023	127	127	0	0	0	0	0
+N	N	1024	128	128	0	0	0	0	0
+V	V	1025	129	129	0	0	0	0	0
+S	S	1026	130	130	0	0	0	0	0
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+H	H	1028	132	132	0	0	0	0	0
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+Q	Q	1031	135	135	0	0	0	0	0
+Q	Q	1032	136	136	0	0	0	0	0
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+E	E	1034	138	138	0	0	0	0	0
+K	K	1035	139	139	0	0	0	0	0
+T	T	1036	140	140	0	0	0	0	0
+G	G	1037	141	141	0	0	0	0	0
+F	F	1038	142	142	0	0	0	0	0
+A	A	1039	143	143	0	0	0	0	0
+N	N	1040	144	144	0	0	0	0	0
+Y	Y	1041	145	145	0	0	0	0	0
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+A	A	1062	166	166	0	0	0	0	0
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+A	A	1090	194	194	0	0	0	0	0
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+R	R	1094	198	198	0	0	0	0	0
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+A	A	1096	200	200	0	0	0	0	0
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+A	A	1098	202	202	0	0	0	0	0
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+A	A	1100	204	204	0	0	0	0	0
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+N	N	1221	325	325	0	0	0	0	0
+L	L	1222	326	326	0	0	0	0	0
+G	G	1223	327	327	0	0	0	0	0
+Y	Y	1224	328	328	0	0	0	0	0
+D	D	1225	329	329	0	0	0	0	0
+A	A	1226	330	330	0	0	0	0	0
+D	D	1227	331	331	0	0	0	0	0

atlas_1000_analysis/1msk_A/1msk_A_gyrate.tsv

@@ -0,0 +1,1001 @@
+time	gyr_R1	gyr_R2	gyr_R3
+0.1	21.64	21.68	21.67
+0.2	21.64	21.78	21.75
+0.3	21.56	21.71	21.9
+0.4	21.72	21.57	21.96
+0.5	21.64	21.63	21.93
+0.6	21.78	21.71	21.92
+0.7	21.82	21.67	22.04
+0.8	21.79	21.72	21.8
+0.9	21.59	21.79	21.7
+1.0	21.64	21.93	21.7
+1.1	21.62	21.76	22.01
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+92.0	22.7	22.02	21.7
+92.1	22.34	22.01	21.7
+92.2	22.66	21.82	21.73
+92.3	22.48	21.98	21.65
+92.4	22.38	21.8	21.6
+92.5	22.51	21.95	21.64
+92.6	22.57	21.91	21.82
+92.7	22.57	21.99	21.62
+92.8	22.53	21.98	21.78
+92.9	22.45	22.1	21.58
+93.0	22.37	21.95	21.67
+93.1	22.2	22.08	21.65
+93.2	22.17	21.98	21.57
+93.3	22.14	21.96	21.74
+93.4	22.06	22.0	21.84
+93.5	22.05	22.24	21.48
+93.6	22.5	22.19	21.58
+93.7	22.26	21.94	21.71
+93.8	22.26	21.89	21.52
+93.9	22.24	21.85	21.72
+94.0	22.2	22.0	21.6
+94.1	22.3	21.89	21.62
+94.2	22.13	22.04	21.6
+94.3	22.08	21.89	21.97
+94.4	22.24	21.84	21.67
+94.5	22.12	21.75	21.78
+94.6	22.36	21.79	21.69
+94.7	22.32	21.78	21.77
+94.8	22.11	21.8	21.77
+94.9	22.05	21.87	21.81
+95.0	22.35	21.68	22.03
+95.1	22.34	21.9	21.83
+95.2	22.42	21.73	21.76
+95.3	22.35	21.91	21.78
+95.4	22.65	21.8	21.89
+95.5	22.66	21.9	21.86
+95.6	22.33	21.78	22.06
+95.7	22.45	21.84	21.92
+95.8	22.25	21.95	21.8
+95.9	22.33	21.98	21.95
+96.0	22.39	22.06	22.05
+96.1	22.72	22.16	22.02
+96.2	22.51	22.04	22.06
+96.3	22.43	22.1	21.91
+96.4	22.68	21.93	22.01
+96.5	22.74	22.21	22.04
+96.6	22.9	22.07	22.35
+96.7	22.86	22.03	22.1
+96.8	22.65	21.84	21.99
+96.9	22.57	21.84	22.13
+97.0	22.53	21.73	22.2
+97.1	22.69	21.83	22.08
+97.2	22.46	21.83	22.17
+97.3	22.36	22.05	22.17
+97.4	22.59	21.75	22.17
+97.5	22.39	22.08	21.82
+97.6	22.61	22.15	21.83
+97.7	22.67	21.96	21.88
+97.8	22.35	22.05	21.98
+97.9	22.5	21.97	22.22
+98.0	22.0	21.98	21.79
+98.1	22.18	22.03	21.92
+98.2	22.43	22.06	21.85
+98.3	22.65	22.01	21.95
+98.4	22.64	22.01	21.77
+98.5	22.66	22.13	21.72
+98.6	22.47	22.21	21.93
+98.7	22.38	22.14	21.96
+98.8	22.41	21.91	22.0
+98.9	22.43	22.04	22.01
+99.0	22.4	22.16	22.03
+99.1	22.51	22.03	22.27
+99.2	22.31	22.0	22.18
+99.3	22.4	21.74	22.28
+99.4	22.37	21.97	22.14
+99.5	22.55	21.84	22.35
+99.6	22.35	21.91	22.29
+99.7	22.41	21.98	22.27
+99.8	22.59	22.11	22.22
+99.9	22.42	22.0	22.08
+100.0	22.27	21.82	22.16

atlas_1000_analysis/1msk_A/1msk_A_pLDDT.tsv

@@ -0,0 +1,332 @@
+seq	pLDDT
+K	47.12
+K	55.02
+P	61.79
+R	73.79
+T	92.24
+P	95.38
+P	97.31
+V	98.48
+T	98.69
+L	98.82
+E	98.74
+A	98.64
+A	98.77
+R	98.79
+D	98.67
+N	98.69
+D	98.63
+F	98.62
+A	98.46
+F	98.56
+D	98.54
+W	98.55
+Q	98.35
+A	98.35
+Y	98.65
+T	98.78
+P	98.86
+P	98.8
+V	98.83
+A	98.64
+H	98.58
+R	98.53
+L	98.66
+G	98.29
+V	98.83
+Q	98.65
+E	98.19
+V	96.9
+E	89.61
+A	97.47
+S	98.67
+I	98.76
+E	98.62
+T	98.72
+L	98.81
+R	98.41
+N	98.51
+Y	98.78
+I	98.76
+D	98.12
+W	98.56
+T	97.99
+P	97.73
+F	98.38
+F	98.22
+M	96.59
+T	95.85
+W	96.91
+S	96.35
+L	94.82
+A	93.81
+G	93.29
+K	96.24
+Y	97.79
+P	97.62
+R	97.33
+I	97.49
+L	97.4
+E	97.11
+D	97.39
+E	96.39
+V	94.84
+V	95.53
+G	96.85
+V	97.67
+E	97.15
+A	97.97
+Q	98.32
+R	98.11
+L	98.19
+F	98.71
+K	98.72
+D	98.75
+A	98.77
+N	98.83
+D	98.84
+M	98.79
+L	98.8
+D	98.82
+K	98.73
+L	98.66
+S	98.4
+A	98.47
+E	98.42
+K	98.13
+T	98.48
+L	98.63
+N	98.66
+P	98.77
+R	98.66
+G	98.82
+V	98.94
+V	98.94
+G	98.87
+L	98.95
+F	98.94
+P	98.95
+A	98.94
+N	98.96
+R	98.93
+V	98.87
+G	98.68
+D	98.91
+D	98.94
+I	98.96
+E	98.95
+I	98.93
+Y	98.93
+R	98.65
+D	98.54
+E	98.7
+T	98.5
+R	98.57
+T	98.39
+H	98.64
+V	98.83
+I	98.74
+N	98.74
+V	98.9
+S	98.88
+H	98.9
+H	98.9
+L	98.9
+R	98.85
+Q	98.74
+Q	98.38
+T	97.54
+E	97.36
+K	96.11
+T	94.18
+G	92.98
+F	96.03
+A	98.28
+N	98.73
+Y	98.8
+C	98.9
+L	98.91
+A	98.9
+D	98.88
+F	98.93
+V	98.94
+A	98.87
+P	98.9
+K	98.81
+L	98.15
+S	98.43
+G	98.37
+K	98.68
+A	98.83
+D	98.91
+Y	98.95
+I	98.96
+G	98.9
+A	98.95
+F	98.94
+A	98.94
+V	98.93
+T	98.9
+G	98.48
+G	98.28
+L	98.62
+E	98.76
+E	98.54
+D	98.17
+A	98.63
+L	98.62
+A	98.45
+D	98.49
+A	98.49
+F	98.46
+E	97.49
+A	98.13
+Q	97.91
+H	97.76
+D	98.08
+D	97.93
+Y	98.32
+N	98.39
+K	98.54
+I	98.19
+M	98.7
+V	98.67
+K	98.59
+A	98.54
+L	98.81
+A	98.77
+D	98.58
+R	98.75
+L	98.87
+A	98.78
+E	98.63
+A	98.85
+F	98.88
+A	98.84
+E	98.86
+Y	98.9
+L	98.89
+H	98.92
+E	98.88
+R	98.89
+V	98.91
+R	98.89
+K	98.86
+V	98.74
+Y	98.72
+W	98.82
+G	98.77
+Y	98.78
+A	98.68
+P	98.55
+N	98.55
+E	98.41
+N	98.3
+L	98.52
+S	98.52
+N	97.81
+E	97.29
+E	98.24
+L	98.11
+I	95.34
+R	96.98
+E	97.88
+N	98.46
+Y	98.67
+Q	98.8
+G	98.72
+I	98.85
+R	98.77
+P	98.72
+A	98.45
+P	98.59
+G	95.95
+Y	96.2
+P	97.5
+A	96.04
+C	97.81
+P	98.31
+E	98.05
+H	97.97
+T	98.57
+E	98.74
+K	98.78
+A	98.76
+T	98.8
+I	98.9
+W	98.85
+E	98.8
+L	98.61
+L	98.84
+E	98.75
+V	98.84
+E	98.69
+K	98.59
+H	98.64
+T	98.58
+G	98.57
+M	98.81
+K	98.79
+L	98.67
+T	97.72
+E	95.09
+S	96.12
+F	97.7
+A	97.62
+M	98.74
+W	98.52
+P	98.48
+G	97.07
+A	98.35
+S	98.81
+V	98.76
+S	98.9
+G	98.85
+W	98.95
+Y	98.96
+F	98.94
+S	98.89
+H	98.85
+P	98.7
+D	98.72
+S	98.71
+K	98.53
+Y	97.86
+Y	97.8
+A	97.93
+V	97.95
+A	96.48
+Q	97.73
+I	98.53
+Q	98.5
+R	98.47
+D	98.72
+Q	98.87
+V	98.85
+E	98.79
+D	98.89
+Y	98.84
+A	98.75
+R	98.83
+R	98.61
+K	98.26
+G	98.39
+M	98.43
+S	98.56
+V	98.44
+T	98.14
+E	97.73
+V	98.49
+E	98.41
+R	97.6
+W	97.93
+L	98.19
+A	97.5
+P	96.85
+N	98.12
+L	97.74
+G	96.55
+Y	95.75
+D	93.95
+A	92.03
+D	78.68

atlas_1000_analysis/1msk_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/1msk_A/extract.done

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