sxsaxx commited on May 29

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+H	1.0	1.0	1.0
+G	1.0	1.0	1.0
+F	1.0	1.0	1.0
+E	1.042	1.023	1.017
+V	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+L	1.004	1.0	1.004
+L	1.0	1.0	1.0
+R	1.0	1.0	1.0
+D	1.0	1.0	1.0
+A	2.294	2.208	2.727
+V	1.002	1.0	1.0
+K	1.0	1.003	1.0
+G	1.0	1.005	1.0
+I	1.001	1.003	1.0
+K	1.878	1.875	1.965
+P	1.508	1.713	1.469
+E	1.001	1.004	1.0
+D	1.001	1.007	1.0
+E	1.001	1.0	1.0
+E	1.005	1.0	1.0
+R	1.0	1.0	1.0
+A	1.0	1.0	1.0
+L	1.0	1.0	1.0
+E	1.0	1.0	1.0
+E	1.0	1.0	1.0
+M	1.0	1.0	1.0
+K	1.0	1.0	1.0
+S	1.001	1.001	1.0
+R	1.003	1.003	1.003
+G	1.0	1.0	1.0
+I	1.005	1.004	1.003
+K	1.003	1.006	1.002
+I	1.0	1.013	1.0
+V	1.408	1.925	1.145
+Q	1.0	1.0	1.0
+F	1.0	1.0	1.0

atlas_1000_analysis/1im5_A/1im5_A_RMSD.tsv ADDED Viewed

	@@ -0,0 +1,1002 @@

+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.06	1.04	1.19
+0.2	0.97	1.18	1.37
+0.3	1.1	1.12	1.23
+0.4	1.16	0.99	1.03
+0.5	1.29	0.98	1.02
+0.6	1.11	0.99	0.98
+0.7	0.96	0.92	1.15
+0.8	0.99	0.9	1.01
+0.9	1.03	0.75	1.0
+1.0	1.02	0.94	1.18
+1.1	1.07	0.74	1.06
+1.2	1.11	0.93	1.18
+1.3	1.19	0.9	1.05
+1.4	1.12	1.02	1.07
+1.5	1.23	0.81	1.02
+1.6	1.05	0.93	1.3
+1.7	1.01	0.85	1.31
+1.8	1.24	0.76	1.14
+1.9	1.22	1.0	1.19
+2.0	1.02	1.11	1.23
+2.1	1.22	0.99	1.24
+2.2	1.28	0.86	1.33
+2.3	1.35	0.91	1.23
+2.4	1.32	0.98	1.13
+2.5	1.04	1.07	1.34
+2.6	1.36	0.79	1.21
+2.7	1.31	0.84	1.14
+2.8	1.33	0.96	1.21
+2.9	1.28	1.02	1.35
+3.0	1.4	0.82	1.35
+3.1	1.43	0.97	1.58
+3.2	1.31	1.09	1.26
+3.3	1.38	1.06	1.44
+3.4	1.47	0.93	1.21
+3.5	1.69	0.94	1.33
+3.6	1.56	0.89	1.38
+3.7	1.45	1.01	1.45
+3.8	1.52	0.94	1.66
+3.9	1.6	0.95	1.29
+4.0	1.29	1.06	1.4
+4.1	1.54	1.06	1.37
+4.2	1.05	1.21	1.4
+4.3	1.2	1.3	1.42
+4.4	1.09	1.11	1.59
+4.5	1.12	1.16	1.51
+4.6	1.16	0.99	1.47
+4.7	0.88	1.21	1.57
+4.8	1.08	1.15	1.54
+4.9	1.08	1.32	1.57
+5.0	0.93	1.14	1.67
+5.1	1.19	0.89	1.49
+5.2	1.05	0.92	1.5
+5.3	0.93	0.97	1.4
+5.4	1.15	0.96	1.3
+5.5	1.1	0.92	1.32
+5.6	1.24	0.96	1.3
+5.7	1.17	0.91	1.48
+5.8	1.04	0.95	1.3
+5.9	1.16	0.98	1.44
+6.0	1.17	0.94	1.38
+6.1	1.11	1.14	1.29
+6.2	1.13	0.99	1.16
+6.3	1.13	1.07	1.2
+6.4	1.12	0.98	1.26
+6.5	1.11	0.81	1.25
+6.6	1.31	0.98	1.27
+6.7	1.11	1.01	1.26
+6.8	1.16	1.03	1.27
+6.9	1.19	1.02	1.18
+7.0	1.12	1.18	1.11
+7.1	1.15	1.08	1.22
+7.2	1.02	1.04	1.26
+7.3	1.1	1.16	1.36
+7.4	1.12	1.1	1.29
+7.5	1.12	1.06	1.32
+7.6	1.15	1.27	1.26
+7.7	1.2	1.14	1.39
+7.8	1.06	1.06	1.39
+7.9	1.08	0.88	1.26
+8.0	1.19	1.08	1.47
+8.1	1.1	0.87	1.46
+8.2	1.13	1.12	1.67
+8.3	0.92	1.09	1.52
+8.4	1.03	1.17	1.78
+8.5	1.03	1.34	1.47
+8.6	1.26	1.2	1.83
+8.7	1.06	1.15	1.64
+8.8	1.15	1.06	1.63
+8.9	0.98	0.94	1.67
+9.0	1.01	1.1	1.46
+9.1	1.12	1.0	1.54
+9.2	1.11	1.1	1.69
+9.3	1.03	1.14	1.52
+9.4	0.97	1.18	1.56
+9.5	1.06	1.2	1.81
+9.6	1.2	1.18	1.69
+9.7	1.05	1.31	1.53
+9.8	1.08	1.11	1.52
+9.9	1.27	1.04	1.7
+10.0	1.03	1.07	1.68
+10.1	1.04	1.22	1.71
+10.2	1.09	0.99	1.7
+10.3	0.98	0.91	1.72
+10.4	1.11	1.17	1.96
+10.5	1.15	1.07	1.68
+10.6	1.14	1.11	1.65
+10.7	1.08	1.38	1.61
+10.8	1.26	1.34	1.86
+10.9	1.07	1.17	1.74
+11.0	1.04	1.08	1.84
+11.1	1.05	1.17	1.93
+11.2	1.03	0.92	1.91
+11.3	1.12	1.02	1.8
+11.4	0.97	1.11	1.79
+11.5	0.92	1.08	1.82
+11.6	1.11	1.17	1.7
+11.7	1.1	1.11	1.61
+11.8	0.83	1.19	1.76
+11.9	0.97	1.22	1.74
+12.0	0.96	1.01	2.05
+12.1	1.19	1.09	1.77
+12.2	1.12	1.11	1.82
+12.3	1.09	1.0	1.92
+12.4	1.03	0.87	1.66
+12.5	1.12	1.0	1.98
+12.6	1.05	1.09	1.6
+12.7	1.17	0.96	1.79
+12.8	0.99	1.03	1.9
+12.9	1.12	1.07	1.63
+13.0	0.92	1.1	1.72
+13.1	1.14	1.05	1.76
+13.2	1.24	1.01	1.77
+13.3	1.12	0.92	1.72
+13.4	1.1	1.0	1.78
+13.5	1.1	0.99	1.74
+13.6	1.07	0.93	1.65
+13.7	1.37	0.99	1.78
+13.8	1.19	0.93	1.75
+13.9	1.19	0.9	1.79
+14.0	1.21	1.14	1.61
+14.1	1.21	1.25	1.94
+14.2	1.03	1.16	2.02
+14.3	1.15	1.1	1.84
+14.4	1.29	1.08	1.81
+14.5	1.11	0.99	1.84
+14.6	1.17	1.02	1.87
+14.7	1.05	1.22	2.01
+14.8	0.95	0.97	1.81
+14.9	1.17	1.01	1.95
+15.0	1.13	1.0	1.89
+15.1	1.2	1.17	1.95
+15.2	1.24	1.09	1.91
+15.3	1.1	1.26	1.69
+15.4	1.24	1.27	1.67
+15.5	1.16	0.93	1.86
+15.6	1.0	1.07	1.98
+15.7	1.17	1.12	1.8
+15.8	1.28	1.28	1.75
+15.9	1.11	1.27	1.62
+16.0	1.12	1.16	1.63
+16.1	1.19	1.08	1.72
+16.2	1.33	1.32	1.81
+16.3	1.25	1.05	1.69
+16.4	1.04	1.11	1.63
+16.5	1.18	1.14	1.76
+16.6	1.03	1.28	1.98
+16.7	1.15	1.22	1.85
+16.8	1.16	1.22	1.88
+16.9	1.26	1.23	1.78
+17.0	1.13	1.32	2.08
+17.1	1.29	1.26	1.72
+17.2	1.15	1.21	1.64
+17.3	1.05	1.22	1.71
+17.4	1.16	1.34	1.78
+17.5	1.06	1.39	1.82
+17.6	1.14	1.38	1.93
+17.7	1.13	1.32	1.74
+17.8	1.2	1.36	1.8
+17.9	1.12	1.15	1.94
+18.0	1.09	1.18	1.75
+18.1	1.23	1.26	1.67
+18.2	1.17	1.19	1.65
+18.3	1.14	1.26	1.88
+18.4	1.16	1.28	1.93
+18.5	1.18	1.34	1.78
+18.6	1.08	1.21	2.16
+18.7	1.25	1.2	1.86
+18.8	1.29	1.27	1.64
+18.9	1.26	1.15	2.01
+19.0	1.25	1.13	1.91
+19.1	1.28	1.32	1.87
+19.2	1.39	1.0	1.85
+19.3	1.08	1.1	1.86
+19.4	1.13	1.21	1.81
+19.5	1.38	1.19	1.94
+19.6	1.38	1.21	2.09
+19.7	1.49	1.44	2.05
+19.8	1.59	1.23	2.05
+19.9	1.46	1.29	1.95
+20.0	1.35	1.13	2.01
+20.1	1.29	1.12	1.86
+20.2	1.24	1.08	1.91
+20.3	1.35	1.36	2.11
+20.4	1.24	1.13	1.99
+20.5	1.25	1.09	1.81
+20.6	1.27	1.11	1.83
+20.7	1.11	1.23	1.74
+20.8	1.08	1.11	1.83
+20.9	1.18	1.22	2.04
+21.0	1.22	1.33	1.81
+21.1	1.05	1.36	1.92
+21.2	1.2	1.41	2.1
+21.3	1.08	1.46	1.97
+21.4	1.2	1.49	1.77
+21.5	1.2	1.48	1.89
+21.6	1.3	1.47	1.92
+21.7	1.5	1.3	1.8
+21.8	1.02	1.4	2.02
+21.9	1.15	1.44	2.03
+22.0	1.4	1.59	1.93
+22.1	1.25	1.29	1.77
+22.2	1.11	1.27	1.84
+22.3	1.39	1.45	1.87
+22.4	1.25	1.29	1.68
+22.5	1.52	1.23	2.2
+22.6	1.28	1.25	1.99
+22.7	1.26	1.53	1.98
+22.8	1.44	1.23	2.17
+22.9	1.46	1.2	1.98
+23.0	1.07	1.1	2.04
+23.1	1.17	1.18	2.08
+23.2	1.3	1.02	1.99
+23.3	1.12	1.13	2.04
+23.4	1.21	1.2	1.76
+23.5	1.19	1.31	1.77
+23.6	1.34	1.2	1.84
+23.7	1.2	1.42	1.96
+23.8	1.12	1.21	1.9
+23.9	1.19	1.18	1.87
+24.0	1.12	1.1	2.06
+24.1	1.25	1.23	1.95
+24.2	1.15	1.1	1.96
+24.3	1.22	1.15	1.87
+24.4	1.07	1.13	1.87
+24.5	0.95	1.02	1.88
+24.6	1.15	1.0	1.81
+24.7	1.17	0.97	1.78
+24.8	1.11	1.37	1.93
+24.9	1.11	1.37	1.95
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+25.1	1.49	1.35	1.77
+25.2	1.4	1.35	1.84
+25.3	1.32	1.17	1.86
+25.4	1.34	1.05	1.89
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+25.8	1.3	1.2	1.94
+25.9	1.56	1.19	1.96
+26.0	1.33	1.31	2.13
+26.1	1.56	1.27	1.82
+26.2	1.43	1.52	1.94
+26.3	1.33	1.32	1.83
+26.4	1.41	1.34	1.91
+26.5	1.3	1.22	1.87
+26.6	1.2	1.39	1.85
+26.7	1.3	1.36	1.98
+26.8	1.38	1.34	2.12
+26.9	1.43	1.08	2.05
+27.0	1.36	1.16	2.1
+27.1	1.17	1.13	2.04
+27.2	1.12	1.09	1.99
+27.3	1.26	1.27	2.07
+27.4	1.12	1.23	1.94
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+27.6	1.11	1.18	1.86
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+28.0	1.29	1.03	1.68
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+28.2	1.18	0.93	2.07
+28.3	1.78	1.15	1.84
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+28.8	1.2	1.21	1.92
+28.9	1.19	1.15	2.01
+29.0	1.09	1.37	2.02
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+29.2	1.2	1.34	1.86
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+29.8	1.16	0.94	1.89
+29.9	1.2	1.01	1.99
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+30.6	1.13	1.11	1.84
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+31.0	1.29	1.13	1.91
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+31.2	1.04	1.09	1.79
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+37.9	1.16	0.94	1.8
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+40.8	1.01	0.82	2.0
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+41.2	0.92	0.82	1.91
+41.3	0.87	0.95	2.01
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+86.9	0.93	1.11	1.75
+87.0	0.97	1.23	1.94
+87.1	0.9	1.27	1.98
+87.2	0.99	1.14	1.97
+87.3	1.05	1.12	2.08
+87.4	1.21	1.12	1.87
+87.5	1.12	1.07	1.82
+87.6	1.21	1.15	1.85
+87.7	1.18	1.11	1.92
+87.8	1.19	1.12	1.83
+87.9	1.13	1.12	1.97
+88.0	1.04	1.18	1.85
+88.1	1.11	1.28	1.9
+88.2	1.19	1.27	1.92
+88.3	1.12	0.97	1.8
+88.4	1.11	0.98	1.91
+88.5	1.07	1.2	1.91
+88.6	1.09	1.16	1.99
+88.7	1.24	1.14	1.88
+88.8	0.99	1.11	2.06
+88.9	1.12	0.9	1.93
+89.0	1.29	1.06	1.85
+89.1	1.13	0.96	1.89
+89.2	1.1	0.91	1.94
+89.3	0.95	0.96	2.11
+89.4	1.11	0.85	1.87
+89.5	0.99	0.98	1.98
+89.6	1.04	1.05	1.86
+89.7	1.09	0.93	1.71
+89.8	1.05	1.01	1.79
+89.9	1.23	0.85	1.7
+90.0	1.1	1.18	1.79
+90.1	1.03	0.97	2.29
+90.2	1.08	1.02	1.9
+90.3	1.15	1.0	1.97
+90.4	1.01	1.0	1.96
+90.5	0.82	1.04	1.85
+90.6	0.92	1.22	1.87
+90.7	0.99	1.1	1.9
+90.8	1.02	0.93	1.81
+90.9	1.01	0.99	2.11
+91.0	0.77	0.93	1.84
+91.1	0.9	0.96	2.09
+91.2	0.97	1.02	1.89
+91.3	0.94	1.14	1.7
+91.4	0.99	1.15	1.98
+91.5	1.01	1.12	1.89
+91.6	0.99	0.99	1.91
+91.7	1.01	0.94	2.05
+91.8	1.01	0.91	1.88
+91.9	1.01	0.98	1.76
+92.0	0.93	1.07	1.82
+92.1	0.91	1.05	1.89
+92.2	1.0	0.91	1.93
+92.3	0.97	0.99	1.95
+92.4	0.94	1.12	1.97
+92.5	1.1	0.89	1.83
+92.6	0.93	1.17	1.93
+92.7	0.98	0.97	1.89
+92.8	0.98	0.93	2.08
+92.9	0.9	1.05	1.96
+93.0	1.0	1.06	2.09
+93.1	0.95	0.92	1.81
+93.2	0.9	0.87	1.85
+93.3	1.01	0.98	1.98
+93.4	0.96	0.9	2.12
+93.5	1.09	1.03	2.12
+93.6	0.81	0.96	2.19
+93.7	1.04	0.75	2.02
+93.8	1.06	1.04	1.94
+93.9	1.11	0.78	2.01
+94.0	1.02	0.95	2.21
+94.1	1.02	0.93	2.05
+94.2	0.91	0.91	2.02
+94.3	0.94	0.95	2.23
+94.4	0.95	0.95	2.06
+94.5	0.96	0.85	2.12
+94.6	0.93	1.02	2.11
+94.7	1.11	0.87	1.97
+94.8	0.9	0.96	2.09
+94.9	1.0	0.87	1.97
+95.0	1.0	1.06	1.84
+95.1	0.92	0.97	1.78
+95.2	1.04	0.9	1.71
+95.3	0.87	0.89	1.88
+95.4	1.08	0.81	1.92
+95.5	1.01	0.75	1.89
+95.6	1.09	0.89	1.91
+95.7	0.97	0.92	2.02
+95.8	1.09	0.95	2.29
+95.9	1.06	0.87	1.9
+96.0	1.05	0.95	1.81
+96.1	1.04	0.83	1.88
+96.2	1.03	0.88	1.87
+96.3	1.1	0.82	1.8
+96.4	0.89	0.9	2.0
+96.5	1.02	0.88	2.01
+96.6	0.93	0.82	1.9
+96.7	1.04	1.2	2.12
+96.8	1.11	0.89	1.86
+96.9	1.01	0.88	1.78
+97.0	1.13	0.91	1.91
+97.1	1.04	0.89	2.04
+97.2	1.01	0.85	2.16
+97.3	0.99	0.79	2.06
+97.4	1.09	0.79	1.95
+97.5	1.11	0.82	1.95
+97.6	1.17	0.95	1.93
+97.7	1.08	0.86	1.79
+97.8	1.01	0.99	1.77
+97.9	1.12	0.82	1.87
+98.0	1.05	0.83	1.83
+98.1	1.07	0.75	2.01
+98.2	1.02	0.83	1.97
+98.3	0.98	0.7	2.01
+98.4	1.15	0.76	2.0
+98.5	1.08	0.77	2.38
+98.6	1.07	0.85	2.24
+98.7	1.08	0.92	1.83
+98.8	0.95	0.77	1.96
+98.9	0.99	0.75	1.94
+99.0	1.12	0.82	1.97
+99.1	0.97	0.87	2.09
+99.2	1.01	0.83	2.02
+99.3	0.89	0.88	2.38
+99.4	1.14	0.81	2.23
+99.5	1.12	1.0	2.25
+99.6	0.9	0.85	2.49
+99.7	1.0	0.78	2.29
+99.8	0.94	0.9	2.5
+99.9	0.94	0.78	2.38
+100.0	0.98	0.81	2.33

atlas_1000_analysis/1im5_A/1im5_A_RMSF.tsv ADDED Viewed

	@@ -0,0 +1,181 @@

+seq	RMSF_R1	RMSF_R2	RMSF_R3
+M	1.22	1.6	3.2
+P	0.94	1.4	1.94
+E	0.64	0.73	2.05
+E	0.43	0.54	1.13
+A	0.37	0.4	0.59
+L	0.32	0.33	0.45
+I	0.33	0.38	0.48
+V	0.36	0.35	0.44
+V	0.37	0.39	0.45
+D	0.62	0.44	0.57
+M	0.38	0.41	0.65
+Q	0.37	0.41	0.58
+R	0.48	0.46	0.57
+D	0.49	0.48	0.56
+F	0.54	0.6	0.64
+M	0.64	0.66	0.72
+P	1.1	1.06	1.12
+G	1.32	1.26	1.44
+G	0.9	0.91	0.99
+A	0.82	1.05	0.99
+L	0.88	1.08	1.02
+P	0.85	1.52	0.95
+V	0.68	0.85	0.81
+P	0.74	0.93	0.93
+E	0.58	0.93	0.9
+G	0.61	1.15	1.08
+D	0.66	1.49	1.5
+K	0.59	1.04	1.15
+I	0.49	0.58	0.69
+I	0.49	0.52	0.66
+P	0.56	0.51	0.69
+K	0.52	0.51	0.65
+V	0.41	0.43	0.51
+N	0.45	0.45	0.52
+E	0.48	0.49	0.56
+Y	0.44	0.44	0.47
+I	0.41	0.4	0.45
+R	0.48	0.49	0.56
+K	0.53	0.56	0.6
+F	0.58	0.55	0.53
+K	0.61	0.56	0.57
+E	0.68	0.64	0.78
+K	0.91	0.89	0.85
+G	0.91	0.87	0.86
+A	0.59	0.58	0.61
+L	0.41	0.42	0.63
+I	0.4	0.4	0.5
+V	0.36	0.38	0.49
+A	0.41	0.39	0.51
+T	0.46	0.42	0.6
+R	0.49	0.47	0.68
+D	0.42	0.45	0.66
+W	0.42	0.48	0.8
+H	0.49	0.49	0.84
+P	0.72	0.67	1.11
+E	0.89	0.89	1.18
+N	1.1	1.28	1.38
+H	0.91	0.98	1.29
+I	1.23	1.33	1.65
+S	1.2	1.28	1.7
+F	0.91	1.06	1.19
+R	1.22	1.52	1.56
+E	1.41	1.75	1.62
+R	1.34	1.69	1.62
+G	1.58	1.93	1.98
+G	1.38	1.68	1.93
+P	1.39	1.78	2.11
+W	1.08	1.41	1.64
+P	0.87	1.06	1.38
+R	0.65	0.73	0.89
+H	0.46	0.52	0.66
+C	0.39	0.44	0.62
+V	0.45	0.49	0.74
+Q	0.61	0.6	0.96
+N	0.78	0.76	1.27
+T	0.65	0.68	1.36
+P	0.71	0.72	1.68
+G	0.56	0.58	2.12
+A	0.44	0.47	2.33
+E	0.49	0.49	1.39
+F	0.42	0.44	0.77
+V	0.44	0.47	0.69
+V	0.51	0.56	0.6
+D	0.68	0.69	0.65
+L	0.57	0.55	0.62
+P	0.6	0.57	0.7
+E	0.81	0.75	0.91
+D	0.71	0.66	0.82
+A	0.52	0.52	0.67
+V	0.46	0.48	0.62
+I	0.46	0.48	0.62
+I	0.48	0.49	0.68
+S	0.56	0.61	0.82
+K	0.62	0.68	0.98
+A	0.67	0.62	1.44
+T	0.77	0.78	2.35
+E	1.14	1.06	1.89
+P	1.05	1.49	1.84
+D	1.11	1.93	2.5
+K	1.26	1.76	2.58
+E	1.26	1.67	2.17
+A	0.85	1.4	1.47
+Y	0.94	1.11	0.95
+S	0.74	0.91	0.75
+G	1.15	0.81	0.76
+F	0.82	0.69	0.72
+E	1.34	0.97	0.91
+G	1.52	0.97	1.19
+T	1.18	0.76	1.0
+D	1.19	0.81	1.04
+L	0.76	0.58	0.82
+A	0.72	0.58	0.78
+K	0.78	0.7	1.06
+I	0.69	0.61	1.0
+L	0.52	0.49	0.72
+R	0.62	0.64	0.94
+G	0.71	0.72	1.18
+N	0.63	0.65	1.04
+G	0.62	0.71	1.02
+V	0.55	0.52	0.92
+K	0.59	0.72	1.3
+R	0.42	0.64	0.65
+V	0.35	0.38	0.48
+Y	0.33	0.37	0.63
+I	0.4	0.39	0.91
+C	0.46	0.39	1.05
+G	0.49	0.44	0.54
+V	0.7	0.55	0.7
+A	0.76	0.54	0.71
+T	0.6	0.48	0.61
+E	0.74	0.61	0.65
+Y	0.7	0.58	0.74
+C	0.57	0.55	0.66
+V	0.48	0.43	0.56
+R	0.55	0.47	0.57
+A	0.58	0.54	0.64
+T	0.48	0.5	0.58
+A	0.5	0.47	0.56
+L	0.61	0.55	0.64
+D	0.59	0.57	0.67
+A	0.52	0.5	0.62
+L	0.59	0.58	0.68
+K	0.69	0.71	0.81
+H	0.68	0.69	0.8
+G	0.68	0.72	0.82
+F	0.52	0.55	0.66
+E	0.48	0.54	0.65
+V	0.41	0.42	0.58
+Y	0.4	0.42	0.59
+L	0.39	0.4	0.5
+L	0.39	0.41	0.49
+R	0.61	0.59	0.59
+D	0.59	0.59	0.56
+A	0.46	0.46	0.54
+V	0.51	0.46	0.52
+K	0.63	0.54	0.65
+G	0.95	0.76	0.73
+I	0.96	1.09	1.17
+K	1.15	1.27	1.32
+P	1.28	1.31	1.34
+E	1.38	1.37	1.39
+D	1.26	1.08	1.14
+E	1.15	0.91	0.86
+E	1.1	1.03	0.93
+R	1.11	1.08	0.96
+A	1.03	0.89	0.8
+L	0.89	0.79	0.7
+E	0.86	0.84	0.82
+E	0.89	0.8	0.83
+M	0.76	0.67	0.71
+K	0.69	0.69	0.76
+S	0.8	0.76	0.91
+R	0.82	0.75	0.88
+G	0.79	0.77	0.91
+I	0.56	0.56	0.64
+K	0.57	0.55	0.64
+I	0.66	0.64	0.57
+V	0.75	0.77	0.59
+Q	2.04	2.08	1.41
+F	1.97	2.69	2.13

atlas_1000_analysis/1im5_A/1im5_A_contacts.tsv ADDED Viewed

	@@ -0,0 +1,181 @@

+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+M	-	-	-	-	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	1	0	-	-	A:ZN,400	-
+W	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
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+I	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-

atlas_1000_analysis/1im5_A/1im5_A_corresp.tsv ADDED Viewed

	@@ -0,0 +1,181 @@

+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+M	-	1	1	1	1	0	0	0	0
+P	P	2	2	2	0	0	0	0	0
+E	E	3	3	3	0	0	0	0	0
+E	E	4	4	4	0	0	0	0	0
+A	A	5	5	5	0	0	0	0	0
+L	L	6	6	6	0	0	0	0	0
+I	I	7	7	7	0	0	0	0	0
+V	V	8	8	8	0	0	0	0	0
+V	V	9	9	9	0	0	0	0	0
+D	D	10	10	10	0	0	0	0	0
+M	M	11	11	11	0	0	0	0	0
+Q	Q	12	12	12	0	0	0	0	0
+R	R	13	13	13	0	0	0	0	0
+D	D	14	14	14	0	0	0	0	0
+F	F	15	15	15	0	0	0	0	0
+M	M	16	16	16	0	0	0	0	0
+P	P	17	17	17	0	0	0	0	0
+G	G	18	18	18	0	0	0	0	0
+G	G	19	19	19	0	0	0	0	0
+A	A	20	20	20	0	0	0	0	0
+L	L	21	21	21	0	0	0	0	0
+P	P	22	22	22	0	0	0	0	0
+V	V	23	23	23	0	0	0	0	0
+P	P	24	24	24	0	0	0	0	0
+E	E	25	25	25	0	0	0	0	0
+G	G	26	26	26	0	0	0	0	0
+D	D	27	27	27	0	0	0	0	0
+K	K	28	28	28	0	0	0	0	0
+I	I	29	29	29	0	0	0	0	0
+I	I	30	30	30	0	0	0	0	0
+P	P	31	31	31	0	0	0	0	0
+K	K	32	32	32	0	0	0	0	0
+V	V	33	33	33	0	0	0	0	0
+N	N	34	34	34	0	0	0	0	0
+E	E	35	35	35	0	0	0	0	0
+Y	Y	36	36	36	0	0	0	0	0
+I	I	37	37	37	0	0	0	0	0
+R	R	38	38	38	0	0	0	0	0
+K	K	39	39	39	0	0	0	0	0
+F	F	40	40	40	0	0	0	0	0
+K	K	41	41	41	0	0	0	0	0
+E	E	42	42	42	0	0	0	0	0
+K	K	43	43	43	0	0	0	0	0
+G	G	44	44	44	0	0	0	0	0
+A	A	45	45	45	0	0	0	0	0
+L	L	46	46	46	0	0	0	0	0
+I	I	47	47	47	0	0	0	0	0
+V	V	48	48	48	0	0	0	0	0
+A	A	49	49	49	0	0	0	0	0
+T	T	50	50	50	0	0	0	0	0
+R	R	51	51	51	0	0	0	0	0
+D	D	52	52	52	0	0	0	0	0
+W	W	53	53	53	0	0	0	0	0
+H	H	54	54	54	0	0	0	0	0
+P	P	55	55	55	0	0	0	0	0
+E	E	56	56	56	0	0	0	0	0
+N	N	57	57	57	0	0	0	0	0
+H	H	58	58	58	0	0	0	0	0
+I	I	59	59	59	0	0	0	0	0
+S	S	60	60	60	0	0	0	0	0
+F	F	61	61	61	0	0	0	0	0
+R	R	62	62	62	0	0	0	0	0
+E	E	63	63	63	0	0	0	0	0
+R	R	64	64	64	0	0	0	0	0
+G	G	65	65	65	0	0	0	0	0
+G	G	66	66	66	0	0	0	0	0
+P	P	67	67	67	0	0	0	0	0
+W	W	68	68	68	0	0	0	0	0
+P	P	69	69	69	0	0	0	0	0
+R	R	70	70	70	0	0	0	0	0
+H	H	71	71	71	0	0	0	0	0
+C	C	72	72	72	0	0	0	0	0
+V	V	73	73	73	0	0	0	0	0
+Q	Q	74	74	74	0	0	0	0	0
+N	N	75	75	75	0	0	0	0	0
+T	T	76	76	76	0	0	0	0	0
+P	P	77	77	77	0	0	0	0	0
+G	G	78	78	78	0	0	0	0	0
+A	A	79	79	79	0	0	0	0	0
+E	E	80	80	80	0	0	0	0	0
+F	F	81	81	81	0	0	0	0	0
+V	V	82	82	82	0	0	0	0	0
+V	V	83	83	83	0	0	0	0	0
+D	D	84	84	84	0	0	0	0	0
+L	L	85	85	85	0	0	0	0	0
+P	P	86	86	86	0	0	0	0	0
+E	E	87	87	87	0	0	0	0	0
+D	D	88	88	88	0	0	0	0	0
+A	A	89	89	89	0	0	0	0	0
+V	V	90	90	90	0	0	0	0	0
+I	I	91	91	91	0	0	0	0	0
+I	I	92	92	92	0	0	0	0	0
+S	S	93	93	93	0	0	0	0	0
+K	K	94	94	94	0	0	0	0	0
+A	A	95	95	95	0	0	0	0	0
+T	T	96	96	96	0	0	0	0	0
+E	E	97	97	97	0	0	0	0	0
+P	P	98	98	98	0	0	0	0	0
+D	D	99	99	99	0	0	0	0	0
+K	K	100	100	100	0	0	0	0	0
+E	E	101	101	101	0	0	0	0	0
+A	A	102	102	102	0	0	0	0	0
+Y	Y	103	103	103	0	0	0	0	0
+S	S	104	104	104	0	0	0	0	0
+G	G	105	105	105	0	0	0	0	0
+F	F	106	106	106	0	0	0	0	0
+E	E	107	107	107	0	0	0	0	0
+G	G	108	108	108	0	0	0	0	0
+T	T	109	109	109	0	0	0	0	0
+D	D	110	110	110	0	0	0	0	0
+L	L	111	111	111	0	0	0	0	0
+A	A	112	112	112	0	0	0	0	0
+K	K	113	113	113	0	0	0	0	0
+I	I	114	114	114	0	0	0	0	0
+L	L	115	115	115	0	0	0	0	0
+R	R	116	116	116	0	0	0	0	0
+G	G	117	117	117	0	0	0	0	0
+N	N	118	118	118	0	0	0	0	0
+G	G	119	119	119	0	0	0	0	0
+V	V	120	120	120	0	0	0	0	0
+K	K	121	121	121	0	0	0	0	0
+R	R	122	122	122	0	0	0	0	0
+V	V	123	123	123	0	0	0	0	0
+Y	Y	124	124	124	0	0	0	0	0
+I	I	125	125	125	0	0	0	0	0
+C	C	126	126	126	0	0	0	0	0
+G	G	127	127	127	0	0	0	0	0
+V	V	128	128	128	0	0	0	0	0
+A	A	129	129	129	0	0	0	0	0
+T	T	130	130	130	0	0	0	0	0
+E	E	131	131	131	0	0	0	0	0
+Y	Y	132	132	132	0	0	0	0	0
+C	C	133	133	133	0	0	0	0	0
+V	V	134	134	134	0	0	0	0	0
+R	R	135	135	135	0	0	0	0	0
+A	A	136	136	136	0	0	0	0	0
+T	T	137	137	137	0	0	0	0	0
+A	A	138	138	138	0	0	0	0	0
+L	L	139	139	139	0	0	0	0	0
+D	D	140	140	140	0	0	0	0	0
+A	A	141	141	141	0	0	0	0	0
+L	L	142	142	142	0	0	0	0	0
+K	K	143	143	143	0	0	0	0	0
+H	H	144	144	144	0	0	0	0	0
+G	G	145	145	145	0	0	0	0	0
+F	F	146	146	146	0	0	0	0	0
+E	E	147	147	147	0	0	0	0	0
+V	V	148	148	148	0	0	0	0	0
+Y	Y	149	149	149	0	0	0	0	0
+L	L	150	150	150	0	0	0	0	0
+L	L	151	151	151	0	0	0	0	0
+R	R	152	152	152	0	0	0	0	0
+D	D	153	153	153	0	0	0	0	0
+A	A	154	154	154	0	0	0	0	0
+V	V	155	155	155	0	0	0	0	0
+K	K	156	156	156	0	0	0	0	0
+G	G	157	157	157	0	0	0	0	0
+I	I	158	158	158	0	0	0	0	0
+K	K	159	159	159	0	0	0	0	0
+P	P	160	160	160	0	0	0	0	0
+E	E	161	161	161	0	0	0	0	0
+D	D	162	162	162	0	0	0	0	0
+E	E	163	163	163	0	0	0	0	0
+E	E	164	164	164	0	0	0	0	0
+R	R	165	165	165	0	0	0	0	0
+A	A	166	166	166	0	0	0	0	0
+L	L	167	167	167	0	0	0	0	0
+E	E	168	168	168	0	0	0	0	0
+E	E	169	169	169	0	0	0	0	0
+M	M	170	170	170	0	0	0	0	0
+K	K	171	171	171	0	0	0	0	0
+S	S	172	172	172	0	0	0	0	0
+R	R	173	173	173	0	0	0	0	0
+G	G	174	174	174	0	0	0	0	0
+I	I	175	175	175	0	0	0	0	0
+K	K	176	176	176	0	0	0	0	0
+I	I	177	177	177	0	0	0	0	0
+V	V	178	178	178	0	0	0	0	0
+Q	Q	179	179	179	0	0	0	0	0
+F	F	180	180	180	0	0	0	0	0

atlas_1000_analysis/1im5_A/1im5_A_gyrate.tsv ADDED Viewed

	@@ -0,0 +1,1001 @@

+time	gyr_R1	gyr_R2	gyr_R3
+0.1	15.82	16.0	16.06
+0.2	15.91	16.03	16.11
+0.3	15.82	15.98	15.99
+0.4	15.77	16.01	15.92
+0.5	15.91	15.94	15.88
+0.6	15.89	15.88	15.84
+0.7	15.79	15.83	15.89
+0.8	15.8	15.78	15.86
+0.9	15.86	15.82	15.87
+1.0	15.89	15.97	15.99
+1.1	15.87	15.78	15.91
+1.2	15.91	15.95	15.95
+1.3	15.96	15.94	15.92
+1.4	15.99	15.94	15.86
+1.5	16.02	15.9	15.86
+1.6	15.97	15.87	16.0
+1.7	15.9	15.84	15.96
+1.8	15.97	15.9	15.89
+1.9	16.0	15.89	15.96
+2.0	15.88	15.97	15.92
+2.1	15.95	15.86	15.96
+2.2	16.04	15.77	15.99
+2.3	16.01	15.87	15.85
+2.4	15.96	15.93	15.89
+2.5	16.0	15.97	15.97
+2.6	16.04	15.8	15.88
+2.7	16.12	15.79	15.93
+2.8	16.01	15.92	15.83
+2.9	16.02	15.91	16.04
+3.0	16.16	15.84	15.92
+3.1	16.09	15.87	16.03
+3.2	16.03	15.98	15.98
+3.3	16.1	16.04	15.97
+3.4	16.08	15.83	15.92
+3.5	16.16	15.81	15.94
+3.6	16.07	15.8	15.99
+3.7	16.11	15.75	15.87
+3.8	16.05	15.8	15.97
+3.9	16.01	15.84	15.93
+4.0	15.97	15.8	15.9
+4.1	16.06	15.76	15.91
+4.2	15.92	16.01	15.85
+4.3	15.94	16.1	15.87
+4.4	15.92	15.91	15.93
+4.5	15.97	15.93	15.89
+4.6	15.9	15.9	15.88
+4.7	15.95	15.94	15.94
+4.8	15.93	16.0	15.87
+4.9	15.88	16.09	15.89
+5.0	15.84	16.03	15.86
+5.1	15.89	15.96	15.83
+5.2	15.91	15.94	15.84
+5.3	15.87	15.95	16.0
+5.4	15.94	15.95	16.01
+5.5	15.97	15.91	15.87
+5.6	16.0	15.98	15.91
+5.7	15.87	15.95	15.85
+5.8	15.9	15.93	15.86
+5.9	15.96	15.87	15.94
+6.0	15.92	15.9	15.8
+6.1	15.86	15.99	15.84
+6.2	15.94	15.9	15.85
+6.3	15.87	16.01	15.84
+6.4	15.93	15.91	15.79
+6.5	15.92	15.9	15.85
+6.6	16.02	15.92	15.81
+6.7	15.97	15.9	15.87
+6.8	15.94	15.96	15.79
+6.9	15.92	15.97	15.89
+7.0	15.91	16.05	15.83
+7.1	15.94	15.93	15.97
+7.2	15.9	15.97	15.85
+7.3	15.86	16.04	15.86
+7.4	15.93	16.08	15.86
+7.5	15.97	15.93	15.89
+7.6	15.92	16.12	15.85
+7.7	15.97	16.0	15.93
+7.8	15.86	15.95	15.87
+7.9	15.85	15.92	15.81
+8.0	15.87	16.01	15.84
+8.1	15.91	15.89	16.01
+8.2	15.92	15.94	16.01
+8.3	15.86	15.96	15.99
+8.4	15.94	16.01	15.91
+8.5	15.95	15.96	15.95
+8.6	15.98	16.0	15.98
+8.7	15.87	15.96	16.08
+8.8	15.96	15.93	16.02
+8.9	15.88	15.91	16.04
+9.0	15.92	15.95	15.99
+9.1	15.94	15.87	16.02
+9.2	16.04	15.89	16.06
+9.3	15.99	15.94	15.98
+9.4	15.91	15.95	15.99
+9.5	15.89	16.03	15.99
+9.6	15.99	16.0	15.95
+9.7	15.93	16.07	15.93
+9.8	15.89	15.97	15.96
+9.9	15.91	15.95	15.91
+10.0	15.86	15.96	15.91
+10.1	15.99	16.05	15.99
+10.2	15.97	15.9	15.99
+10.3	15.94	15.93	16.09
+10.4	16.04	16.03	16.31
+10.5	15.99	15.98	16.1
+10.6	16.04	15.98	16.07
+10.7	15.9	16.09	16.11
+10.8	16.01	16.1	16.2
+10.9	15.96	15.92	16.18
+11.0	15.82	16.01	16.24
+11.1	15.91	16.01	16.18
+11.2	15.92	15.89	16.26
+11.3	15.91	15.95	16.22
+11.4	15.87	15.94	16.17
+11.5	15.86	15.92	16.24
+11.6	15.97	15.98	16.1
+11.7	15.82	15.9	16.17
+11.8	15.74	15.93	16.16
+11.9	15.87	15.99	16.25
+12.0	15.85	15.88	16.3
+12.1	16.0	15.96	16.19
+12.2	15.95	16.05	16.16
+12.3	15.89	15.87	16.18
+12.4	15.9	15.94	16.16
+12.5	15.91	15.92	16.33
+12.6	15.9	15.91	16.18
+12.7	15.95	15.84	16.17
+12.8	15.79	15.93	16.13
+12.9	15.92	15.89	16.13
+13.0	15.8	15.86	16.09
+13.1	15.93	15.94	16.19
+13.2	15.84	16.0	16.13
+13.3	15.86	15.93	16.06
+13.4	15.89	15.91	16.16
+13.5	15.88	15.94	16.13
+13.6	15.84	15.89	16.24
+13.7	15.99	15.82	16.16
+13.8	15.88	15.78	16.05
+13.9	15.95	15.91	16.16
+14.0	15.95	15.98	16.18
+14.1	15.92	16.03	16.12
+14.2	15.89	15.95	16.27
+14.3	15.86	15.93	16.13
+14.4	16.0	15.95	16.19
+14.5	15.97	15.89	16.21
+14.6	15.93	15.85	16.19
+14.7	15.85	15.95	16.22
+14.8	15.83	15.91	16.1
+14.9	15.86	15.89	16.13
+15.0	15.83	15.97	16.21
+15.1	15.89	15.94	16.31
+15.2	15.85	15.91	16.25
+15.3	15.88	16.0	16.13
+15.4	15.73	15.95	16.08
+15.5	15.9	15.89	16.15
+15.6	15.84	16.0	16.18
+15.7	15.85	15.99	16.18
+15.8	15.93	15.95	16.12
+15.9	15.88	15.96	16.09
+16.0	15.89	15.93	16.28
+16.1	15.86	16.01	16.13
+16.2	15.94	16.06	16.17
+16.3	15.9	15.94	16.15
+16.4	15.85	16.0	16.09
+16.5	15.91	15.99	16.19
+16.6	15.81	16.01	16.26
+16.7	15.86	16.04	16.2
+16.8	15.84	16.04	16.15
+16.9	15.98	16.04	16.27
+17.0	15.85	16.01	16.18
+17.1	15.86	16.04	16.1
+17.2	15.84	16.02	16.13
+17.3	15.93	16.0	16.21
+17.4	15.95	15.96	16.25
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+100.0	15.75	15.68	16.28

atlas_1000_analysis/1im5_A/1im5_A_pLDDT.tsv ADDED Viewed

	@@ -0,0 +1,181 @@

+seq	pLDDT
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+P	71.86
+E	93.95
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+A	98.88
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+E	98.58
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+I	98.76
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+I	98.64
+V	98.67
+Q	96.77
+F	95.83

atlas_1000_analysis/1im5_A/README.txt ADDED Viewed

	@@ -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 Å²).
+     - 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/1im5_A/extract.done ADDED Viewed

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1	+ ok

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+""
+""
+""
+""
+""
+""
+""

atlas_1000_analysis/1l5o_A/1l5o_A_Neq.tsv ADDED Viewed

	@@ -0,0 +1,357 @@

+seq	Neq_R1	Neq_R2	Neq_R3
+M	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+T	1.031	1.0	1.004
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+L	1.007	1.018	1.0
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+P	1.581	1.611	1.429
+A	1.0	1.001	1.0
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+I	1.007	1.001	1.001
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+L	1.004	1.065	1.02
+K	1.0	1.158	1.004
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+P	2.693	2.892	1.574
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+S	4.028	5.717	3.09
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+G	2.561	3.233	2.672
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+E	1.005	2.0	1.012
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+V	1.002	1.001	1.0
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+G	2.053	1.888	2.023
+C	1.055	1.086	1.282
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+I	1.0	1.0	1.0
+A	1.121	1.126	1.166
+V	2.44	2.539	2.262
+G	1.018	1.029	1.016
+P	1.0	1.001	1.0
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+M	1.956	1.957	1.946
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+Y	1.0	1.0	1.0
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+D	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+Q	1.084	1.049	1.099
+R	1.136	1.082	1.174
+G	1.0	1.0	1.002
+V	1.022	1.011	1.032
+T	1.113	1.089	1.104
+L	1.015	1.014	1.011
+F	1.0	1.0	1.0
+G	1.0	1.001	1.0
+V	1.0	1.0	1.0
+G	1.0	1.0	1.0
+E	1.028	1.071	1.152
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+A	1.721	1.635	1.922
+N	1.0	1.001	1.0
+T	1.005	1.016	1.091
+T	1.0	1.0	1.0
+P	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
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+D	1.0	1.0	1.0
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+K	1.0	1.0	1.0
+E	1.0	1.0	1.0
+V	3.028	2.923	2.559
+V	1.032	1.027	1.038
+G	3.005	2.965	3.087
+I	3.609	1.556	1.757
+G	3.993	3.451	3.469
+A	2.597	2.823	2.345
+N	1.397	1.342	1.148
+L	1.02	1.278	1.008
+P	1.004	1.017	1.0
+P	1.0	1.001	1.0
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+R	1.0	1.001	1.0
+I	1.0	1.0	1.0
+D	1.0	1.0	1.0
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+K	1.0	1.0	1.0
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+Q	1.0	1.0	1.0
+P	1.001	1.0	1.0
+N	1.005	1.001	1.005
+P	1.011	1.004	1.017
+R	1.84	1.797	1.776
+D	1.766	1.808	1.809
+G	1.362	1.19	1.258
+I	1.0	1.0	1.0
+D	1.0	1.0	1.0
+V	1.0	1.0	1.0
+L	1.0	1.0	1.0
+S	1.0	1.0	1.0
+K	1.0	1.0	1.0
+V	2.11	2.123	2.074
+G	1.006	1.004	1.004
+G	1.017	1.012	1.013
+F	1.0	1.0	1.0
+D	1.0	1.0	1.0
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+V	1.0	1.0	1.0
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+G	1.0	1.0	1.0
+L	1.0	1.0	1.0
+P	1.082	1.074	1.106
+V	1.0	1.0	1.0
+L	1.0	1.0	1.0
+L	1.248	1.037	1.064
+D	1.358	1.076	1.127
+G	2.052	1.84	1.435
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+I	2.43	2.833	2.843
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+A	4.98	6.461	7.636
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+A	1.0	1.0	1.0
+T	1.0	1.0	1.0

atlas_1000_analysis/1l5o_A/1l5o_A_RMSD.tsv ADDED Viewed

	@@ -0,0 +1,1002 @@

+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.13	1.39	1.1
+0.2	1.05	1.38	1.16
+0.3	1.58	1.33	1.48
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+0.8	2.99	1.07	1.61
+0.9	3.29	1.03	1.17
+1.0	3.33	1.33	1.18
+1.1	3.56	1.81	1.34
+1.2	3.36	1.76	1.4
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+1.4	3.03	1.74	1.38
+1.5	3.0	1.99	1.38
+1.6	3.13	1.86	1.26
+1.7	2.87	1.73	1.66
+1.8	3.39	1.47	1.87
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+15.7	2.25	3.9	2.32
+15.8	2.15	4.42	2.5
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+16.7	2.45	3.66	4.25
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+81.8	5.39	2.92	5.26
+81.9	5.3	2.88	4.75
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+82.2	5.11	2.97	3.72
+82.3	4.96	2.99	3.88
+82.4	5.0	2.92	3.75
+82.5	4.6	2.88	4.01
+82.6	4.69	2.85	3.97
+82.7	4.21	2.94	4.23
+82.8	4.33	2.94	3.99
+82.9	4.29	3.18	4.31
+83.0	4.38	3.34	4.24
+83.1	4.08	3.77	3.93
+83.2	4.22	3.09	3.56
+83.3	4.32	3.14	3.63
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+83.5	4.79	3.32	4.0
+83.6	5.02	2.97	4.13
+83.7	5.21	2.91	4.59
+83.8	5.08	2.79	4.15
+83.9	5.18	2.83	4.14
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+84.3	5.62	2.86	4.58
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+84.5	5.41	2.75	4.26
+84.6	5.31	2.72	4.43
+84.7	5.28	3.06	4.29
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+85.8	5.3	2.85	5.84
+85.9	5.07	2.98	5.47
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+86.6	5.34	2.93	4.46
+86.7	5.28	2.81	4.64
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+86.9	5.39	2.86	5.49
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+87.4	4.96	3.26	3.89
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+88.2	5.09	2.92	4.72
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+88.5	4.83	2.99	4.78
+88.6	5.13	2.94	5.07
+88.7	5.04	2.88	5.02
+88.8	5.05	2.79	5.28
+88.9	4.91	2.79	4.82
+89.0	5.0	2.74	4.67
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+89.5	5.12	2.76	5.69
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+89.7	4.98	2.63	5.09
+89.8	5.09	2.73	5.37
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+90.0	4.93	2.74	5.09
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+91.1	5.19	2.69	6.09
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+95.7	6.04	3.67	4.54
+95.8	5.8	3.76	4.48
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+96.1	6.05	3.51	5.01
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+96.4	5.92	3.98	4.39
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+97.5	5.44	3.79	4.02
+97.6	5.7	3.99	4.64
+97.7	5.63	3.85	4.56
+97.8	5.61	3.83	4.49
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+98.4	6.25	3.54	4.5
+98.5	5.72	4.03	4.87
+98.6	5.89	3.88	5.4
+98.7	5.95	3.87	6.05
+98.8	5.7	4.06	5.74
+98.9	5.57	3.99	6.07
+99.0	5.94	3.99	5.81
+99.1	5.82	4.23	5.88
+99.2	5.77	4.23	5.87
+99.3	5.67	4.04	5.55
+99.4	5.55	4.17	5.95
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+99.8	5.83	4.13	6.11
+99.9	5.77	4.25	6.54
+100.0	5.43	4.24	6.66

atlas_1000_analysis/1l5o_A/1l5o_A_RMSF.tsv ADDED Viewed

	@@ -0,0 +1,357 @@

+seq	RMSF_R1	RMSF_R2	RMSF_R3
+M	3.47	1.46	3.17
+Q	2.16	1.02	1.98
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+I	1.27	1.15	1.28
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+I	1.26	0.99	1.14
+A	1.11	0.94	1.0
+L	1.19	0.96	1.07
+A	1.33	1.09	1.24
+H	1.22	1.07	1.18
+L	1.27	1.2	1.15
+S	1.42	1.28	1.29
+M	1.39	1.28	1.3
+E	1.81	1.41	1.43
+P	1.59	1.37	1.3
+Y	1.61	1.71	1.46
+L	1.86	1.98	1.54
+H	1.83	2.84	1.85
+M	2.03	3.18	2.07
+A	2.79	3.07	2.19
+M	2.58	3.1	2.06
+R	2.43	4.86	2.8
+L	1.93	3.6	2.46
+G	1.83	4.64	2.8
+E	1.76	5.03	2.67
+G	1.36	3.74	2.14
+S	0.86	2.17	1.37
+G	0.91	1.29	1.14
+A	0.86	1.04	0.92
+A	0.84	0.88	0.93
+L	0.94	0.98	1.12
+A	0.93	1.08	1.04
+M	0.89	0.84	0.91
+P	1.04	0.95	1.04
+I	1.1	1.16	1.11
+V	1.0	1.06	1.02
+E	1.07	0.97	1.04
+A	1.21	1.04	1.18
+A	1.22	1.0	1.17
+C	1.23	0.98	1.18
+A	1.38	1.18	1.34
+M	1.54	1.3	1.51
+F	1.47	1.45	1.83
+H	1.59	1.56	1.95
+N	1.86	1.66	1.79
+M	1.97	1.56	1.76
+G	1.96	1.89	1.9
+E	2.04	1.59	2.22
+L	2.59	1.6	2.26
+A	2.98	2.09	2.8
+A	3.98	2.43	4.6
+S	5.27	2.69	5.97
+N	5.77	2.86	5.69
+I	6.69	2.66	6.15
+V	6.58	3.22	7.11
+L	8.15	3.98	8.8
+P	9.31	5.22	10.81
+E	9.29	6.33	12.18
+G	11.42	7.13	14.45
+N	13.04	8.37	16.33
+A	13.88	9.97	17.55
+N	16.04	11.38	18.78
+A	17.61	13.09	19.4
+T	19.46	15.05	20.41

atlas_1000_analysis/1l5o_A/1l5o_A_contacts.tsv ADDED Viewed

	@@ -0,0 +1,357 @@

+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+M	-	-	-	-	-	-	-	-
+Q	-	-	-	-	-	-	-	-
+T	-	-	-	-	-	-	-	-
+L	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
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+H	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	1	0	0	-	A:NCN,991	-	-
+V	0	0	0	0	-	-	-	-
+S	0	2	0	0	-	A:2MP,990;A:NCN,991	-	-
+P	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
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+G	-	-	-	-	-	-	-	-
+N	-	-	-	-	-	-	-	-
+A	-	-	-	-	-	-	-	-
+N	-	-	-	-	-	-	-	-
+A	-	-	-	-	-	-	-	-
+T	-	-	-	-	-	-	-	-

atlas_1000_analysis/1l5o_A/1l5o_A_corresp.tsv ADDED Viewed

	@@ -0,0 +1,357 @@

+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+M	-	1	1	1	1	0	0	0	0
+Q	-	2	2	2	1	0	0	0	0
+T	-	3	3	3	1	0	0	0	0
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+L	L	8	8	8	0	0	0	0	0
+R	R	9	9	9	0	0	0	0	0
+D	D	10	10	10	0	0	0	0	0
+I	I	11	11	11	0	0	0	0	0
+P	P	12	12	12	0	0	0	0	0
+A	A	13	13	13	0	0	0	0	0
+P	P	14	14	14	0	0	0	0	0
+D	D	15	15	15	0	0	0	0	0
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+A	A	18	18	18	0	0	0	0	0
+M	M	19	19	19	0	0	0	0	0
+A	A	20	20	20	0	0	0	0	0
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+Q	Q	23	23	23	0	0	0	0	0
+Q	Q	24	24	24	0	0	0	0	0
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+I	I	26	26	26	0	0	0	0	0
+D	D	27	27	27	0	0	0	0	0
+G	G	28	28	28	0	0	0	0	0
+L	L	29	29	29	0	0	0	0	0
+L	L	30	30	30	0	0	0	0	0
+K	K	31	31	31	0	0	0	0	0
+P	P	32	32	32	0	0	0	0	0
+P	P	33	33	33	0	0	0	0	0
+G	G	34	34	34	0	0	0	0	0
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+L	L	36	36	36	0	0	0	0	0
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+V	V	63	63	63	0	0	0	0	0
+L	L	64	64	64	0	0	0	0	0
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+M	M	66	66	66	0	0	0	0	0
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+P	P	81	81	81	0	0	0	0	0
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+I	I	83	83	83	0	0	0	0	0
+V	V	84	84	84	0	0	0	0	0
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+A	A	86	86	86	0	0	0	0	0
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+Q	Q	88	88	88	0	0	0	0	0
+A	A	89	89	89	0	0	0	0	0
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+N	N	91	91	91	0	0	0	0	0
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atlas_1000_analysis/1l5o_A/1l5o_A_gyrate.tsv ADDED Viewed

	@@ -0,0 +1,1001 @@

+time	gyr_R1	gyr_R2	gyr_R3
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+90.9	22.28	21.09	23.04
+91.0	22.23	21.13	23.03
+91.1	22.19	21.13	22.99
+91.2	22.31	21.13	22.69
+91.3	22.36	21.02	22.86
+91.4	22.46	21.22	22.89
+91.5	22.4	21.19	22.98
+91.6	22.21	21.08	22.64
+91.7	22.27	21.14	22.48
+91.8	22.14	21.12	22.43
+91.9	22.27	21.08	22.5
+92.0	22.29	21.08	22.39
+92.1	22.24	20.98	22.31
+92.2	22.25	21.1	22.21
+92.3	22.28	20.98	22.21
+92.4	22.33	20.93	22.21
+92.5	22.25	21.1	22.08
+92.6	22.22	20.97	21.94
+92.7	22.31	21.12	22.11
+92.8	22.35	21.07	21.92
+92.9	22.38	21.26	22.0
+93.0	22.24	20.92	21.93
+93.1	22.21	21.15	21.99
+93.2	22.18	21.19	22.03
+93.3	22.24	21.22	21.6
+93.4	22.31	21.29	21.53
+93.5	22.27	21.12	21.83
+93.6	22.35	21.17	21.92
+93.7	22.2	21.34	21.47
+93.8	22.17	21.25	21.49
+93.9	22.2	21.13	21.83
+94.0	22.22	21.12	21.68
+94.1	22.25	21.08	22.01
+94.2	22.3	21.03	21.87
+94.3	22.26	21.17	21.73
+94.4	22.36	21.13	21.84
+94.5	22.55	21.17	21.77
+94.6	22.25	21.22	21.73
+94.7	22.48	21.18	21.77
+94.8	22.6	21.23	21.72
+94.9	22.48	21.13	21.67
+95.0	22.74	21.14	21.82
+95.1	22.68	21.27	21.88
+95.2	22.6	21.26	22.03
+95.3	22.48	21.29	22.13
+95.4	22.49	21.28	22.46
+95.5	22.42	21.31	22.18
+95.6	22.43	21.3	22.26
+95.7	22.53	21.17	22.15
+95.8	22.57	21.39	22.21
+95.9	22.65	21.28	22.36
+96.0	22.46	21.29	22.38
+96.1	22.59	21.24	22.38
+96.2	22.62	21.32	21.97
+96.3	22.49	21.31	22.09
+96.4	22.4	21.26	22.06
+96.5	22.57	21.42	21.92
+96.6	22.77	21.44	21.94
+96.7	22.64	21.58	21.59
+96.8	22.74	21.41	21.74
+96.9	22.76	21.37	21.75
+97.0	22.73	21.46	21.78
+97.1	22.61	21.32	21.67
+97.2	22.77	21.27	21.8
+97.3	22.78	21.31	21.86
+97.4	22.71	21.2	21.91
+97.5	22.57	21.35	22.03
+97.6	22.66	21.41	22.27
+97.7	22.59	21.28	22.09
+97.8	22.7	21.37	22.1
+97.9	22.63	21.45	22.11
+98.0	22.81	21.29	22.05
+98.1	22.68	21.37	21.88
+98.2	22.71	21.3	22.01
+98.3	22.71	21.22	21.9
+98.4	22.84	21.29	21.92
+98.5	22.73	21.34	22.12
+98.6	22.65	21.39	22.46
+98.7	22.49	21.38	22.53
+98.8	22.37	21.46	22.54
+98.9	22.45	21.51	22.73
+99.0	22.53	21.45	22.52
+99.1	22.51	21.49	22.39
+99.2	22.53	21.6	22.41
+99.3	22.55	21.47	22.41
+99.4	22.42	21.63	22.38
+99.5	22.57	21.58	22.55
+99.6	22.52	21.52	22.29
+99.7	22.58	21.6	22.35
+99.8	22.6	21.46	22.61
+99.9	22.67	21.67	22.79
+100.0	22.5	21.6	22.82

atlas_1000_analysis/1l5o_A/1l5o_A_pLDDT.tsv ADDED Viewed

	@@ -0,0 +1,357 @@

+seq	pLDDT
+M	57.3
+Q	77.54
+T	95.3
+L	96.7
+H	96.91
+A	97.13
+L	98.22
+L	98.19
+R	98.16
+D	98.39
+I	98.84
+P	98.68
+A	98.71
+P	98.71
+D	98.69
+A	98.56
+E	98.57
+A	98.7
+M	98.78
+A	98.55
+R	98.59
+T	98.58
+Q	98.48
+Q	97.85
+H	98.2
+I	98.34
+D	97.42
+G	97.0
+L	97.84
+L	96.95
+K	96.7
+P	96.0
+P	94.42
+G	94.59
+S	97.57
+L	98.03
+G	98.23
+R	98.57
+L	98.65
+E	98.76
+T	98.78
+L	98.89
+A	98.87
+V	98.87
+Q	98.89
+L	98.89
+A	98.75
+G	98.79
+M	98.83
+P	98.53
+G	98.36
+L	98.04
+N	96.27
+G	91.36
+T	94.77
+P	97.49
+Q	97.83
+V	98.33
+G	96.39
+E	98.64
+K	98.91
+A	98.95
+V	98.95
+L	98.96
+V	98.96
+M	98.94
+C	98.94
+A	98.94
+D	98.94
+H	98.94
+G	98.85
+V	98.88
+W	98.86
+D	98.81
+E	98.79
+G	98.21
+V	98.66
+A	98.1
+V	97.25
+S	97.89
+P	98.38
+K	97.46
+I	98.34
+V	98.58
+T	98.81
+A	98.79
+I	98.77
+Q	98.65
+A	98.8
+A	98.73
+N	98.83
+M	98.81
+T	98.36
+R	98.56
+G	98.28
+T	98.56
+T	98.8
+G	98.65
+V	98.84
+C	98.88
+V	98.9
+L	98.92
+A	98.87
+A	98.81
+Q	98.88
+A	98.74
+G	98.7
+A	98.87
+K	98.85
+V	98.91
+H	98.91
+V	98.92
+I	98.95
+D	98.92
+V	98.94
+G	98.89
+I	98.91
+D	98.79
+A	98.61
+E	98.47
+P	98.46
+I	98.63
+P	98.41
+G	97.67
+V	98.83
+V	98.83
+N	98.76
+M	98.82
+R	98.73
+V	98.83
+A	98.78
+R	98.84
+G	98.78
+C	98.87
+G	98.88
+N	98.93
+I	98.94
+A	98.89
+V	98.86
+G	98.72
+P	98.9
+A	98.89
+M	98.92
+S	98.93
+R	98.84
+L	98.78
+Q	98.9
+A	98.93
+E	98.87
+A	98.82
+L	98.9
+L	98.93
+L	98.85
+E	98.88
+V	98.93
+S	98.9
+R	98.76
+Y	98.9
+T	98.92
+C	98.67
+D	98.76
+L	98.81
+A	98.56
+Q	98.0
+R	97.99
+G	98.2
+V	98.89
+T	98.85
+L	98.94
+F	98.97
+G	98.95
+V	98.94
+G	98.86
+E	98.89
+L	98.86
+G	98.7
+M	98.76
+A	98.77
+N	98.82
+T	98.86
+T	98.95
+P	98.95
+A	98.94
+A	98.95
+A	98.96
+M	98.96
+V	98.95
+S	98.94
+V	98.93
+F	98.94
+T	98.85
+G	98.71
+S	98.86
+D	98.8
+A	98.69
+K	98.6
+E	98.74
+V	98.79
+V	98.84
+G	98.18
+I	98.08
+G	97.12
+A	95.37
+N	97.61
+L	97.55
+P	97.51
+P	96.94
+S	97.7
+R	97.98
+I	98.49
+D	98.51
+N	98.72
+K	98.85
+V	98.92
+D	98.89
+V	98.93
+V	98.94
+R	98.91
+R	98.91
+A	98.93
+I	98.92
+A	98.87
+I	98.86
+N	98.92
+Q	98.85
+P	98.83
+N	98.87
+P	98.72
+R	98.81
+D	98.86
+G	98.83
+I	98.91
+D	98.95
+V	98.95
+L	98.94
+S	98.95
+K	98.96
+V	98.93
+G	98.91
+G	98.92
+F	98.97
+D	98.94
+L	98.98
+V	98.97
+G	98.93
+M	98.97
+T	98.98
+G	98.94
+V	98.97
+M	98.98
+L	98.95
+G	98.91
+A	98.92
+A	98.92
+R	98.84
+C	98.79
+G	98.84
+L	98.94
+P	98.92
+V	98.96
+L	98.97
+L	98.96
+D	98.93
+G	98.72
+F	98.92
+L	98.91
+S	98.96
+Y	98.95
+S	98.95
+A	98.96
+A	98.97
+L	98.96
+A	98.96
+A	98.94
+C	98.92
+Q	98.89
+I	98.86
+A	98.81
+P	98.81
+A	98.83
+V	98.93
+R	98.91
+P	98.89
+Y	98.95
+L	98.96
+I	98.97
+P	98.93
+S	98.92
+H	98.92
+F	98.89
+S	98.7
+A	98.66
+E	98.61
+K	98.6
+G	98.62
+A	98.78
+R	98.84
+I	98.9
+A	98.88
+L	98.88
+A	98.84
+H	98.78
+L	98.73
+S	98.75
+M	98.78
+E	98.75
+P	98.73
+Y	98.6
+L	98.79
+H	98.75
+M	98.53
+A	98.45
+M	98.68
+R	98.5
+L	98.65
+G	98.62
+E	98.76
+G	98.78
+S	98.92
+G	98.89
+A	98.92
+A	98.9
+L	98.9
+A	98.92
+M	98.91
+P	98.93
+I	98.93
+V	98.92
+E	98.91
+A	98.9
+A	98.87
+C	98.83
+A	98.83
+M	98.74
+F	98.69
+H	98.54
+N	98.51
+M	98.33
+G	97.52
+E	96.69
+L	93.05
+A	90.11
+A	90.09
+S	85.36
+N	89.38
+I	87.3
+V	86.0
+L	84.22
+P	83.13
+E	72.06
+G	58.76
+N	54.67
+A	49.11
+N	45.47
+A	44.57
+T	39.31

atlas_1000_analysis/1l5o_A/README.txt ADDED Viewed

	@@ -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 Å²).
+     - 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/1l5o_A/extract.done ADDED Viewed

	@@ -0,0 +1 @@


1	+ ok

atlas_1000_analysis/1llf_B/1llf_B.pdb ADDED Viewed

The diff for this file is too large to render. See raw diff

atlas_1000_analysis/1llf_B/1llf_B_Bfactor.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+Bfactor
+26.57
+17.95
+16.03
+16.85
+19.64
+17.57
+20.71
+27.09
+27.44
+22.19
+18.1
+15.44
+16.12
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+14.01
+12.75
+13.0
+14.03
+13.31
+12.01
+11.45
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+12.78
+12.61
+12.81
+11.86
+12.34
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+12.02
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+11.97
+11.98
+11.84
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+11.94
+12.98
+11.6
+13.76
+15.89
+16.77
+30.98
+30.34
+29.98
+18.76
+22.08
+22.22
+19.19
+17.46
+14.46
+14.91
+15.62
+13.1
+14.81
+12.44
+10.75
+10.61
+11.02
+10.78
+10.99
+12.16
+11.64
+13.05
+12.21
+12.4
+15.37
+16.68
+27.97
+26.62
+27.69
+23.56
+19.06
+25.85
+27.6
+22.21
+24.83
+28.07
+26.47
+26.63
+31.95
+27.28
+26.88
+28.07
+20.99
+22.4
+24.47
+21.5
+16.3
+13.62
+11.18
+11.52
+11.48
+12.08
+10.54
+11.22
+11.25
+11.54
+11.1
+10.98
+10.44
+12.2
+11.37
+14.63
+14.38
+16.74
+22.43
+22.93
+36.21
+17.95
+15.31
+12.98
+11.28
+9.95
+9.82
+9.43
+9.03
+8.91
+9.85
+12.14
+11.64
+10.45
+9.78
+9.73
+9.97
+12.2
+11.15
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+13.02
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+11.23
+12.61
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+11.38
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+9.8
+9.52
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+9.56
+10.32
+11.78
+12.17
+12.93
+13.64
+10.68
+10.59
+11.18
+9.58
+10.81
+9.69
+10.09
+10.56
+10.51
+10.17
+9.55
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+10.1
+9.89
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+11.3
+10.59
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+10.96
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+11.53
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+9.95
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+8.73
+10.88
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+11.25
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+10.67
+10.58
+10.88
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+9.75
+8.43
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+8.73
+9.67
+10.01
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+9.62
+9.66
+11.08
+9.3
+9.1
+9.93
+10.56
+10.78
+11.6
+11.97
+12.21
+14.51
+13.44
+11.4
+12.94
+12.63
+11.71
+11.61
+10.9
+11.63
+10.53
+11.69
+13.24
+12.41
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+12.57
+11.32
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+12.43
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+11.16
+11.57
+12.7
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+11.31
+11.57
+11.66
+11.38
+13.03
+11.5
+12.79
+11.59
+10.16
+10.81
+10.34
+10.4
+11.67
+10.52
+11.01
+10.86
+11.0
+11.29
+10.29
+9.68
+13.17
+10.82
+11.07
+10.95
+9.77
+9.31
+9.14
+9.38
+8.68
+9.55
+9.34
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+10.53
+9.93
+8.98
+10.52
+10.05
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+10.16
+10.1
+9.9
+9.07
+9.61
+9.92
+10.22
+10.6
+10.54
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atlas_1000_analysis/1llf_B/1llf_B_Neq.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+seq	Neq_R1	Neq_R2	Neq_R3
+A	1.0	1.0	1.0
+P	1.0	1.0	1.0
+T	1.0	1.0	1.0
+A	1.119	1.278	1.106
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+L	1.0	1.002	1.0
+N	1.236	1.0	1.0
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+A	1.079	1.078	1.15
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+S	1.007	1.0	1.004
+V	1.0	1.0	1.0
+I	1.0	1.002	1.0
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+N	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+I	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+A	1.001	1.001	1.0
+T	1.0	1.0	1.0
+D	1.0	1.0	1.0
+L	1.0	1.0	1.0
+D	1.0	1.0	1.0
+P	1.01	1.014	1.26
+N	1.007	1.128	1.326
+T	1.005	1.089	1.156
+A	1.0	1.003	1.198
+G	1.001	1.046	1.031
+L	1.663	1.017	1.025
+L	1.008	1.011	1.011
+V	1.819	1.826	1.695
+N	1.002	1.002	1.0
+W	1.0	1.0	1.0
+P	1.0	1.0	1.001
+K	1.0	1.0	1.0
+Y	1.011	1.004	1.004
+T	1.0	1.0	1.0
+S	1.182	1.201	1.142
+S	1.896	2.033	2.804
+S	2.204	2.368	3.089
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+S	2.729	2.751	3.385
+G	2.784	3.32	2.84
+N	1.787	1.956	1.785
+N	1.003	1.007	1.004
+L	1.004	1.008	1.003
+M	1.0	1.0	1.0
+M	1.004	1.001	1.0
+I	1.001	1.0	1.0
+N	1.006	1.007	1.0
+A	2.909	2.805	2.832
+L	4.104	4.245	3.683
+G	1.463	1.98	1.787
+L	2.707	2.811	2.748
+Y	1.001	1.01	1.002
+T	1.0	1.0	1.0
+G	1.0	1.0	1.0
+K	2.023	1.94	1.925
+D	2.749	1.952	3.256
+N	2.044	2.235	2.341
+F	1.807	1.981	2.092
+R	1.358	1.157	1.161
+T	1.01	1.004	1.013
+A	1.965	1.802	1.96
+G	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+D	1.0	1.0	1.0
+A	1.0	1.0	1.0
+L	1.0	1.004	1.0
+M	1.073	1.026	1.118
+T	2.276	1.809	2.437
+N	1.024	1.855	1.294
+P	1.656	2.49	2.088
+S	1.0	1.29	1.275
+S	1.0	1.269	1.25
+F	3.057	3.044	2.416
+F	1.0	1.0	1.0
+V	1.0	1.0	1.0

atlas_1000_analysis/1llf_B/1llf_B_RMSD.tsv ADDED Viewed

	@@ -0,0 +1,1002 @@

+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	1.03	0.88	0.88
+0.2	1.11	0.94	0.91
+0.3	1.11	0.88	0.95
+0.4	1.1	0.98	0.96
+0.5	1.02	0.94	0.94
+0.6	1.14	1.11	0.9
+0.7	1.38	0.98	1.04
+0.8	1.22	1.1	0.98
+0.9	1.42	1.17	1.07
+1.0	1.45	1.19	1.03
+1.1	1.43	1.07	0.98
+1.2	1.43	1.09	1.23
+1.3	1.51	1.08	1.23
+1.4	1.38	1.03	1.31
+1.5	1.41	1.02	1.23
+1.6	1.23	0.95	1.2
+1.7	1.52	1.14	1.4
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+2.0	1.46	1.05	1.28
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+2.2	1.36	1.11	1.23
+2.3	1.54	1.1	1.35
+2.4	1.63	1.1	1.25
+2.5	1.61	1.26	1.17
+2.6	1.57	1.13	1.08
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+2.8	1.55	1.29	1.23
+2.9	1.55	1.5	1.25
+3.0	1.62	1.43	1.15
+3.1	1.49	1.55	1.16
+3.2	1.59	1.59	1.14
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+3.4	1.61	1.6	1.2
+3.5	1.53	1.39	1.15
+3.6	1.4	1.31	1.09
+3.7	1.48	1.31	1.11
+3.8	1.71	1.3	1.05
+3.9	1.6	1.39	1.14
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+5.9	1.34	1.28	1.18
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+6.7	1.62	1.23	1.07
+6.8	1.49	1.33	1.09
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+7.0	1.34	1.32	1.09
+7.1	1.42	1.39	1.08
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+8.1	1.74	1.48	1.42
+8.2	1.8	1.71	1.4
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+9.9	1.56	1.77	1.2
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+15.0	1.75	1.63	1.21
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+15.6	1.71	2.12	1.24
+15.7	1.5	1.98	1.2
+15.8	1.9	1.76	1.33
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+16.0	1.63	1.99	1.22
+16.1	1.66	1.91	1.14
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+16.4	1.62	2.0	1.17
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+16.7	1.55	2.14	1.38
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+16.9	1.66	1.95	1.5
+17.0	1.71	2.05	1.59
+17.1	1.52	1.86	1.54
+17.2	1.44	2.13	1.44
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+17.8	1.46	1.95	1.61
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+18.7	1.79	2.34	1.39
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+19.0	1.54	2.47	1.38
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+19.2	1.5	2.37	1.37
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+83.8	1.98	2.68	1.93
+83.9	2.19	2.61	1.92
+84.0	2.05	2.73	2.04
+84.1	2.17	2.88	1.89
+84.2	2.02	2.69	1.92
+84.3	2.05	2.82	1.72
+84.4	2.22	2.5	1.83
+84.5	2.2	2.7	1.82
+84.6	2.19	2.8	1.93
+84.7	2.3	2.68	1.64
+84.8	2.08	2.7	1.71
+84.9	2.17	2.72	1.73
+85.0	2.16	2.55	1.89
+85.1	2.16	2.74	1.79
+85.2	2.08	2.86	1.83
+85.3	2.21	2.68	1.83
+85.4	2.09	2.62	1.82
+85.5	2.06	2.72	1.83
+85.6	2.09	2.59	1.81
+85.7	2.1	2.82	1.88
+85.8	2.03	2.79	1.75
+85.9	2.13	2.76	1.86
+86.0	2.32	2.75	1.9
+86.1	2.17	2.66	2.18
+86.2	2.08	2.49	1.72
+86.3	2.2	2.6	1.8
+86.4	2.18	2.55	1.93
+86.5	2.19	2.78	2.04
+86.6	2.25	2.64	2.18
+86.7	2.22	2.42	2.02
+86.8	2.35	2.21	1.96
+86.9	2.27	2.61	2.01
+87.0	2.23	2.5	2.11
+87.1	2.23	2.6	2.07
+87.2	2.18	2.73	1.98
+87.3	2.21	2.68	1.92
+87.4	2.22	2.56	1.87
+87.5	2.3	2.55	1.96
+87.6	2.24	2.69	1.9
+87.7	2.14	2.49	2.05
+87.8	2.18	2.53	2.02
+87.9	2.16	2.61	2.06
+88.0	2.19	2.73	1.98
+88.1	2.24	2.77	1.96
+88.2	2.21	2.72	2.13
+88.3	2.22	2.79	2.07
+88.4	2.16	2.86	2.0
+88.5	2.15	2.57	1.93
+88.6	2.17	2.52	1.75
+88.7	2.23	2.62	1.8
+88.8	2.23	2.4	1.88
+88.9	2.4	2.38	1.9
+89.0	2.28	2.44	2.08
+89.1	2.25	2.48	1.85
+89.2	2.27	2.56	2.0
+89.3	2.25	2.63	1.63
+89.4	2.24	2.45	1.67
+89.5	2.3	2.51	1.76
+89.6	2.24	2.38	1.74
+89.7	2.23	2.35	1.63
+89.8	2.35	2.3	1.58
+89.9	2.4	2.6	1.77
+90.0	2.37	2.44	1.62
+90.1	2.27	2.29	1.5
+90.2	2.25	2.46	1.57
+90.3	2.33	2.26	1.68
+90.4	2.21	2.44	1.69
+90.5	2.3	2.19	1.86
+90.6	2.27	2.38	1.72
+90.7	2.24	2.36	1.68
+90.8	2.16	2.37	1.72
+90.9	2.15	2.32	1.8
+91.0	2.28	2.36	1.77
+91.1	2.19	2.47	1.91
+91.2	2.17	2.4	1.83
+91.3	2.43	2.36	1.84
+91.4	2.39	2.21	1.7
+91.5	2.52	2.09	1.84
+91.6	2.45	2.34	1.88
+91.7	2.2	2.42	1.93
+91.8	2.3	2.26	1.85
+91.9	2.38	2.33	1.78
+92.0	2.28	2.28	1.88
+92.1	2.29	2.41	1.77
+92.2	2.28	2.28	1.87
+92.3	2.12	2.47	1.95
+92.4	2.22	2.3	1.97
+92.5	2.43	2.39	2.01
+92.6	2.48	2.39	1.99
+92.7	2.3	2.31	1.88
+92.8	2.24	2.27	1.83
+92.9	2.24	2.34	1.69
+93.0	2.34	2.38	1.71
+93.1	2.33	2.4	1.94
+93.2	2.37	2.41	1.94
+93.3	2.44	2.26	1.96
+93.4	2.35	2.52	2.0
+93.5	2.53	2.4	1.96
+93.6	2.24	2.35	2.13
+93.7	2.47	2.36	2.07
+93.8	2.38	2.34	2.2
+93.9	2.3	2.4	2.32
+94.0	2.5	2.35	2.45
+94.1	2.48	2.31	2.28
+94.2	2.61	2.35	2.07
+94.3	2.41	2.34	1.85
+94.4	2.38	2.25	2.1
+94.5	2.31	2.3	2.03
+94.6	2.36	2.29	2.02
+94.7	2.26	2.41	2.01
+94.8	2.27	2.34	1.98
+94.9	2.27	2.3	2.04
+95.0	2.37	2.26	2.08
+95.1	2.29	2.58	1.95
+95.2	2.3	2.58	1.96
+95.3	2.25	2.52	1.98
+95.4	2.42	2.39	1.85
+95.5	2.31	2.37	2.04
+95.6	2.32	2.39	2.14
+95.7	2.51	2.37	2.1
+95.8	2.51	2.25	2.05
+95.9	2.51	2.38	2.15
+96.0	2.6	2.38	2.27
+96.1	2.62	2.42	2.08
+96.2	2.59	2.51	1.93
+96.3	2.54	2.37	1.99
+96.4	2.5	2.27	1.96
+96.5	2.38	2.33	1.97
+96.6	2.57	2.39	1.88
+96.7	2.44	2.42	2.21
+96.8	2.65	2.35	2.06
+96.9	2.6	2.38	2.18
+97.0	2.65	2.3	2.0
+97.1	2.64	2.52	2.0
+97.2	2.64	2.64	2.27
+97.3	2.57	2.39	2.12
+97.4	2.45	2.26	2.29
+97.5	2.56	2.6	2.06
+97.6	2.51	2.43	2.17
+97.7	2.44	2.52	2.13
+97.8	2.46	2.4	2.11
+97.9	2.45	2.45	2.08
+98.0	2.3	2.42	2.08
+98.1	2.48	2.33	2.26
+98.2	2.44	2.35	2.16
+98.3	2.39	2.46	2.14
+98.4	2.53	2.53	2.24
+98.5	2.25	2.62	2.06
+98.6	2.57	2.35	1.98
+98.7	2.45	2.46	2.11
+98.8	2.52	2.39	2.23
+98.9	2.24	2.46	2.14
+99.0	2.36	2.36	2.42
+99.1	2.45	2.52	2.29
+99.2	2.48	2.38	2.28
+99.3	2.59	2.5	2.2
+99.4	2.4	2.29	2.0
+99.5	2.41	2.41	2.18
+99.6	2.42	2.4	2.09
+99.7	2.4	2.5	2.0
+99.8	2.31	2.36	2.1
+99.9	2.48	2.41	1.9
+100.0	2.21	2.54	1.95

atlas_1000_analysis/1llf_B/1llf_B_RMSF.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+seq	RMSF_R1	RMSF_R2	RMSF_R3
+A	1.64	2.31	1.37
+P	0.77	0.91	0.74
+T	0.71	0.79	0.72
+A	0.67	0.73	0.69
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+A	0.75	0.83	0.75
+N	0.88	0.98	0.89
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+D	0.76	0.84	0.78
+T	0.72	0.8	0.73
+I	0.63	0.7	0.63
+T	0.65	0.73	0.63
+G	0.62	0.67	0.58
+L	0.71	0.74	0.62
+N	0.79	0.86	0.7
+A	0.97	1.01	0.82
+I	1.14	1.29	0.94
+I	1.07	1.04	0.94
+N	0.76	0.72	0.64
+E	0.6	0.57	0.5
+A	0.56	0.55	0.51
+F	0.49	0.49	0.45
+L	0.53	0.53	0.5
+G	0.56	0.57	0.53
+I	0.46	0.5	0.45
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+F	0.49	0.53	0.49
+A	0.5	0.57	0.48
+E	0.57	0.66	0.55
+P	0.59	0.66	0.57
+P	0.56	0.65	0.57
+V	0.66	0.8	0.64
+G	0.76	0.89	0.91
+N	0.86	0.92	1.08
+L	0.72	0.75	0.91
+R	0.57	0.59	0.6
+F	0.63	0.62	0.8
+K	0.71	0.7	0.79
+D	0.57	0.63	0.56
+P	0.53	0.66	0.52
+V	0.59	0.69	0.59
+P	0.63	0.71	0.62
+Y	0.7	0.79	0.7
+S	1.3	1.36	1.35
+G	1.03	1.08	1.1
+S	0.93	0.98	0.95
+L	0.73	0.78	0.73
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+G	0.83	0.92	0.83
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+K	0.73	0.81	0.7
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+S	0.8	0.76	0.74
+Y	0.87	0.71	0.72
+G	1.04	0.77	0.77
+P	0.86	0.69	0.69
+S	0.68	0.62	0.59
+C	0.55	0.58	0.52
+M	0.51	0.6	0.54
+Q	0.58	0.63	0.7
+Q	0.53	0.69	0.63
+N	0.67	0.78	0.66
+P	0.93	0.92	1.06
+E	0.9	0.99	1.51
+G	0.74	0.88	1.39
+T	0.79	1.02	1.79
+F	0.92	1.12	1.23
+E	1.24	1.51	1.89
+E	1.8	1.94	2.51
+N	2.1	2.06	3.21
+L	2.34	2.37	3.56
+G	2.28	2.18	3.28
+K	1.81	1.67	2.78
+T	1.77	1.9	2.94
+A	2.0	2.13	2.93
+L	1.93	1.76	2.48
+D	1.68	1.69	2.42
+L	1.97	1.98	2.51
+V	2.2	1.89	2.28
+M	2.14	1.81	2.21
+Q	2.39	2.1	2.46
+S	2.85	2.22	2.41
+K	3.28	2.41	2.27
+V	4.01	2.37	2.21
+F	3.46	1.74	1.85
+Q	3.09	1.56	1.49
+A	3.35	1.86	1.75
+V	3.47	1.86	1.81
+L	2.32	1.36	1.22
+P	1.44	0.88	0.85
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+S	0.63	0.66	0.58
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+D	0.58	0.6	0.52
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+L	0.42	0.46	0.42
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+I	0.4	0.42	0.44
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+V	0.5	0.45	0.43
+R	0.6	0.52	0.48
+P	0.69	0.62	0.59
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+G	1.45	1.05	1.03
+A	0.87	0.76	0.72
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+L	0.55	0.52	0.48
+P	0.46	0.44	0.43
+V	0.39	0.39	0.39
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+I	0.44	0.44	0.55
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+I	0.74	0.85	0.6
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+P	1.41	1.05	1.26
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+A	0.89	0.92	1.04
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+I	0.48	0.45	0.47
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+I	0.62	0.68	0.55
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+T	0.36	0.37	0.41
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+E	0.56	0.61	0.74
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+T	0.77	0.73	0.7
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+K	1.08	0.88	0.97
+G	1.29	1.11	1.23
+K	1.04	0.98	1.0
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+L	0.51	0.52	0.49
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+G	1.21	1.4	0.8
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+S	1.17	2.39	1.32
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+G	0.92	0.84	0.88
+F	0.98	0.97	1.39
+L	1.14	1.16	1.59
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+S	1.22	1.25	0.83
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+Y	0.55	0.94	0.5
+K	0.57	0.86	0.53
+L	0.51	0.67	0.49
+V	0.55	0.68	0.49
+R	0.68	0.82	0.61
+D	0.67	0.86	0.63
+G	0.61	0.72	0.59
+K	0.52	0.65	0.53
+Y	0.5	0.59	0.52
+A	0.5	0.58	0.58
+S	0.63	0.68	0.63
+V	0.47	0.5	0.45
+P	0.44	0.46	0.42
+V	0.42	0.45	0.4
+I	0.41	0.46	0.39
+I	0.43	0.48	0.38
+G	0.59	0.57	0.52
+D	0.66	0.58	0.56
+Q	0.7	0.78	0.49
+N	0.74	0.77	0.53
+D	1.1	0.82	0.44
+E	0.88	0.83	0.47
+G	0.73	0.82	0.51
+T	0.7	0.95	0.48
+I	1.07	1.26	0.59
+F	1.12	1.29	0.61
+G	0.91	1.17	0.67
+L	1.04	1.28	0.72
+S	1.27	1.42	0.85
+S	1.15	1.35	0.91
+L	1.15	1.44	1.07
+N	1.32	1.63	1.33
+V	1.08	1.4	1.12
+T	1.14	1.34	1.16
+T	1.1	1.46	1.3
+N	1.04	1.52	1.27
+A	1.07	1.82	1.26
+Q	1.03	1.67	1.12
+A	0.92	1.38	1.0
+R	0.94	1.64	0.99
+A	1.04	1.9	0.92
+Y	0.97	1.65	0.76
+F	0.83	1.45	0.67
+K	0.95	1.92	0.71
+Q	1.12	2.15	0.73
+S	1.0	1.78	0.63
+F	0.85	1.63	0.69
+I	1.09	2.0	0.86
+H	0.94	1.97	0.88
+A	0.79	1.7	0.7
+S	0.86	1.89	0.79
+D	0.89	1.89	0.83
+A	0.85	1.85	0.78
+E	0.71	1.58	0.66
+I	0.72	1.47	0.68
+D	0.77	1.57	0.72
+T	0.77	1.46	0.7
+L	0.73	1.22	0.68
+M	0.75	1.29	0.74
+A	0.8	1.4	0.73
+A	0.74	1.16	0.67
+Y	0.72	1.0	0.63
+P	0.89	1.22	0.81
+Q	0.96	1.3	0.98
+D	0.92	1.28	1.02
+I	0.89	1.15	1.04
+T	0.96	1.32	1.13
+Q	0.93	1.08	1.0
+G	0.71	0.95	0.72
+S	0.63	0.77	0.55
+P	0.72	0.91	0.53
+F	0.73	1.04	0.6
+D	0.95	1.54	0.82
+T	0.92	1.51	0.76
+G	0.99	1.63	0.9
+I	0.99	1.56	0.93
+F	0.96	1.66	0.83
+N	0.92	1.88	0.76
+A	1.02	1.35	0.99
+I	1.14	1.38	1.0
+T	1.02	1.21	1.01
+P	0.98	1.16	1.03
+Q	0.81	1.04	0.89
+F	0.76	0.96	0.7
+K	0.64	0.83	0.6
+R	0.62	0.82	0.66
+I	0.68	0.84	0.62
+S	0.64	0.73	0.48
+A	0.57	0.65	0.5
+V	0.72	0.77	0.49
+L	0.83	0.85	0.5
+G	0.66	0.66	0.49
+D	0.6	0.56	0.45
+L	0.61	0.72	0.48
+A	0.66	0.8	0.5
+F	0.62	0.64	0.5
+I	0.62	0.61	0.51
+H	0.6	0.6	0.5
+A	0.59	0.61	0.54
+R	0.5	0.54	0.45
+R	0.51	0.61	0.42
+Y	0.53	0.62	0.45
+F	0.47	0.56	0.4
+L	0.44	0.58	0.4
+N	0.49	0.58	0.41
+H	0.5	0.6	0.45
+F	0.47	0.55	0.47
+Q	0.62	0.72	0.6
+G	0.77	1.17	0.78
+G	0.64	0.77	0.61
+T	0.53	0.55	0.52
+K	0.44	0.48	0.44
+Y	0.42	0.47	0.42
+S	0.4	0.51	0.39
+F	0.42	0.51	0.43
+L	0.45	0.56	0.5
+S	0.53	0.62	0.52
+K	0.58	0.71	0.57
+Q	0.75	0.69	0.61
+L	0.94	0.78	0.58
+S	1.19	1.08	0.65
+G	1.24	1.26	0.88
+L	1.19	1.16	0.7
+P	1.42	1.32	0.77
+I	1.91	1.22	0.71
+M	2.11	1.2	0.65
+G	1.62	0.87	0.56
+T	1.83	0.79	0.48
+F	3.04	0.89	0.53
+H	3.69	0.92	0.57
+A	4.3	1.02	0.59
+N	3.95	0.96	0.65
+D	3.56	0.91	1.27
+I	3.77	1.12	1.86
+V	3.35	1.36	1.62
+W	2.56	1.21	1.6
+Q	2.71	1.57	2.68
+D	3.55	2.39	2.82
+Y	4.21	2.18	2.12
+L	3.23	1.69	2.0
+L	2.66	1.46	1.58
+G	1.64	1.46	1.43
+S	1.21	1.17	1.08
+G	1.05	0.94	0.86
+S	0.92	0.77	0.91
+V	0.74	0.66	0.85
+I	0.58	0.57	0.68
+Y	0.6	0.54	0.64
+N	0.66	0.54	0.61
+N	0.55	0.54	0.6
+A	0.49	0.48	0.6
+F	0.46	0.45	0.54
+I	0.46	0.44	0.51
+A	0.47	0.44	0.55
+F	0.44	0.42	0.53
+A	0.45	0.44	0.49
+T	0.5	0.47	0.53
+D	0.68	0.57	0.65
+L	0.56	0.53	0.6
+D	0.61	0.58	0.65
+P	0.54	0.52	0.6
+N	0.66	0.61	0.66
+T	0.93	0.76	0.93
+A	1.45	0.78	0.9
+G	1.31	1.19	1.21
+L	0.97	0.97	0.96
+L	1.28	1.37	1.21
+V	0.8	0.88	0.81
+N	0.71	0.75	0.76
+W	0.54	0.59	0.57
+P	0.64	0.67	0.66
+K	0.56	0.61	0.59
+Y	0.47	0.52	0.52
+T	0.62	0.69	0.61
+S	0.66	0.72	0.65
+S	0.62	0.76	0.73
+S	0.84	1.07	0.99
+Q	0.76	1.04	0.84
+S	1.03	1.61	1.27
+G	0.95	1.08	0.9
+N	0.67	0.68	0.6
+N	0.55	0.61	0.52
+L	0.48	0.61	0.52
+M	0.47	0.62	0.51
+M	0.51	0.66	0.54
+I	0.53	0.68	0.58
+N	0.77	0.83	0.78
+A	1.18	1.37	1.34
+L	1.16	1.53	1.57
+G	0.93	0.97	0.89
+L	0.69	0.78	0.69
+Y	0.66	0.78	0.65
+T	0.63	0.63	0.6
+G	0.73	0.66	0.63
+K	0.67	0.6	0.63
+D	0.71	0.56	0.66
+N	0.7	0.82	0.92
+F	0.79	0.73	0.75
+R	0.74	0.64	0.62
+T	0.79	0.83	0.7
+A	0.85	0.94	0.72
+G	0.74	0.78	0.64
+Y	0.67	0.68	0.57
+D	0.73	0.9	0.66
+A	0.67	1.0	0.66
+L	0.6	0.93	0.67
+M	0.67	0.96	0.76
+T	0.86	1.26	0.9
+N	0.67	1.48	0.72
+P	0.62	1.86	0.79
+S	0.57	1.62	0.65
+S	0.56	1.57	0.62
+F	0.54	1.47	0.57
+F	0.51	1.73	0.54
+V	0.6	2.52	0.65

atlas_1000_analysis/1llf_B/1llf_B_contacts.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+seq	nb_chain	nb_ligand	nb_ion	nb_nucleotide	name_chain	name_ligand	name_ion	name_nucleotide
+A	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+L	1	0	0	0	A:LEU,459	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	2	0	0	0	A:VAL,86;A:VAL,90	-	-	-
+F	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	1	0	0	0	A:VAL,86	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+G	0	1	0	0	-	B:F23,1800	-	-
+G	0	1	0	0	-	B:F23,1800	-	-
+G	0	1	0	0	-	B:F23,1800	-	-
+F	0	1	0	0	-	B:F23,1800	-	-
+E	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+Y	0	0	0	0	-	-	-	-
+R	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+E	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+K	0	1	0	0	-	E:NAG,2	-	-
+D	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+R	0	1	0	0	-	E:NAG,2	-	-
+L	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+Q	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+A	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+P	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+K	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+F	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+E	0	1	0	0	-	B:F23,1800	-	-
+S	0	1	0	0	-	B:F23,1800	-	-
+A	0	1	0	0	-	B:F23,1800	-	-
+G	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+M	0	0	0	0	-	-	-	-
+S	0	0	0	0	-	-	-	-
+V	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+C	0	0	0	0	-	-	-	-
+H	0	0	0	0	-	-	-	-
+L	0	0	0	0	-	-	-	-
+I	0	0	0	0	-	-	-	-
+W	0	0	0	0	-	-	-	-
+N	0	1	0	0	-	E:NAG,2	-	-
+D	0	0	0	0	-	-	-	-
+G	0	0	0	0	-	-	-	-
+D	0	0	0	0	-	-	-	-
+N	0	0	0	0	-	-	-	-
+T	0	0	0	0	-	-	-	-
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atlas_1000_analysis/1llf_B/1llf_B_corresp.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+UnP_seq	PDB_seq	PDB_num	CIF_num	UnP_num	gap	hetatm	corrected	no_fullbb	no_ca
+A	A	1001	1	1	0	0	0	0	0
+P	P	1002	2	2	0	0	0	0	0
+T	T	1003	3	3	0	0	0	0	0
+A	A	1004	4	4	0	0	0	0	0
+K	K	1005	5	5	0	0	0	0	0
+L	L	1006	6	6	0	0	0	0	0
+A	A	1007	7	7	0	0	0	0	0
+N	N	1008	8	8	0	0	0	0	0
+G	G	1009	9	9	0	0	0	0	0
+D	D	1010	10	10	0	0	0	0	0
+T	T	1011	11	11	0	0	0	0	0
+I	I	1012	12	12	0	0	0	0	0
+T	T	1013	13	13	0	0	0	0	0
+G	G	1014	14	14	0	0	0	0	0
+L	L	1015	15	15	0	0	0	0	0
+N	N	1016	16	16	0	0	0	0	0
+A	A	1017	17	17	0	0	0	0	0
+I	I	1018	18	18	0	0	0	0	0
+I	I	1019	19	19	0	0	0	0	0
+N	N	1020	20	20	0	0	0	0	0
+E	E	1021	21	21	0	0	0	0	0
+A	A	1022	22	22	0	0	0	0	0
+F	F	1023	23	23	0	0	0	0	0
+L	L	1024	24	24	0	0	0	0	0
+G	G	1025	25	25	0	0	0	0	0
+I	I	1026	26	26	0	0	0	0	0
+P	P	1027	27	27	0	0	0	0	0
+F	F	1028	28	28	0	0	0	0	0
+A	A	1029	29	29	0	0	0	0	0
+E	E	1030	30	30	0	0	0	0	0
+P	P	1031	31	31	0	0	0	0	0
+P	P	1032	32	32	0	0	0	0	0
+V	V	1033	33	33	0	0	0	0	0
+G	G	1034	34	34	0	0	0	0	0
+N	N	1035	35	35	0	0	0	0	0
+L	L	1036	36	36	0	0	0	0	0
+R	R	1037	37	37	0	0	0	0	0
+F	F	1038	38	38	0	0	0	0	0
+K	K	1039	39	39	0	0	0	0	0
+D	D	1040	40	40	0	0	0	0	0
+P	P	1041	41	41	0	0	0	0	0
+V	V	1042	42	42	0	0	0	0	0
+P	P	1043	43	43	0	0	0	0	0
+Y	Y	1044	44	44	0	0	0	0	0
+S	S	1045	45	45	0	0	0	0	0
+G	G	1046	46	46	0	0	0	0	0
+S	S	1047	47	47	0	0	0	0	0
+L	L	1048	48	48	0	0	0	0	0
+N	N	1049	49	49	0	0	0	0	0
+G	G	1050	50	50	0	0	0	0	0
+Q	Q	1051	51	51	0	0	0	0	0
+K	K	1052	52	52	0	0	0	0	0
+F	F	1053	53	53	0	0	0	0	0
+T	T	1054	54	54	0	0	0	0	0
+S	S	1055	55	55	0	0	0	0	0
+Y	Y	1056	56	56	0	0	0	0	0
+G	G	1057	57	57	0	0	0	0	0
+P	P	1058	58	58	0	0	0	0	0
+S	S	1059	59	59	0	0	0	0	0
+C	C	1060	60	60	0	0	0	0	0
+M	M	1061	61	61	0	0	0	0	0
+Q	Q	1062	62	62	0	0	0	0	0
+Q	Q	1063	63	63	0	0	0	0	0
+N	N	1064	64	64	0	0	0	0	0
+P	P	1065	65	65	0	0	0	0	0
+E	E	1066	66	66	0	0	0	0	0
+G	G	1067	67	67	0	0	0	0	0
+T	T	1068	68	68	0	0	0	0	0
+F	F	1069	69	69	0	0	0	0	0
+E	E	1070	70	70	0	0	0	0	0
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atlas_1000_analysis/1llf_B/1llf_B_gyrate.tsv ADDED Viewed

	@@ -0,0 +1,1001 @@

+time	gyr_R1	gyr_R2	gyr_R3
+0.1	22.52	22.45	22.45
+0.2	22.56	22.57	22.47
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atlas_1000_analysis/1llf_B/1llf_B_pLDDT.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

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+P	98.88
+N	98.82
+T	98.82
+A	98.53
+G	97.83
+L	98.34
+L	97.96
+V	98.69
+N	98.69
+W	98.81
+P	98.76
+K	98.87
+Y	98.84
+T	98.45
+S	98.13
+S	97.78
+S	97.61
+Q	97.0
+S	96.33
+G	97.48
+N	98.51
+N	98.6
+L	98.86
+M	98.93
+M	98.9
+I	98.89
+N	98.56
+A	97.95
+L	98.23
+G	98.01
+L	98.87
+Y	98.82
+T	98.89
+G	98.59
+K	98.82
+D	98.77
+N	98.58
+F	98.77
+R	98.76
+T	98.79
+A	98.79
+G	98.83
+Y	98.91
+D	98.78
+A	98.81
+L	98.81
+M	98.71
+T	98.4
+N	97.92
+P	98.42
+S	98.29
+S	98.63
+F	98.72
+F	98.71
+V	95.94

atlas_1000_analysis/1llf_B/README.txt ADDED Viewed

	@@ -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 Å²).
+     - 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/1llf_B/extract.done ADDED Viewed

	@@ -0,0 +1 @@


1	+ ok

atlas_1000_analysis/1wui_L/1wui_L.pdb ADDED Viewed

The diff for this file is too large to render. See raw diff

atlas_1000_analysis/1wui_L/1wui_L_Bfactor.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+Bfactor
+93.27
+62.71
+27.09
+20.72
+19.19
+15.45
+13.55
+11.84
+10.54
+9.41
+9.37
+8.5
+7.6
+7.96
+7.92
+7.96
+8.09
+7.35
+8.02
+8.67
+8.68
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+14.85
+17.68
+20.86
+24.33
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+12.3
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+9.81
+9.36
+8.52
+8.07
+7.35
+7.6
+7.37
+7.37
+7.07
+7.53
+7.18
+7.78
+8.0
+7.47
+7.8
+10.33
+9.51
+8.44
+8.56
+8.25
+7.45
+7.17
+7.26
+6.62
+6.09
+6.01
+6.13
+6.2
+6.37
+6.62
+7.94
+7.92
+7.08
+6.83
+6.35
+6.21
+6.31
+6.36
+6.47
+6.68
+6.92
+6.28
+6.71
+7.3
+7.74
+7.76
+8.6
+8.71
+9.55
+10.37
+11.29
+10.48
+12.19
+9.54
+9.74
+10.0
+9.71
+8.64
+8.19
+8.84
+7.76
+6.89
+7.32
+7.92
+7.08
+6.97
+7.79
+7.16
+6.61
+6.71
+7.15
+6.82
+6.33
+6.77
+7.39
+6.89
+6.76
+7.18
+7.6
+8.12
+7.97
+7.84
+9.58
+10.51
+9.96
+10.77
+9.41
+11.33
+12.54
+14.54
+13.23
+11.89
+16.64
+25.14
+11.16
+11.01
+10.93
+11.94
+11.62
+10.58
+10.58
+11.43
+11.61
+10.84
+12.13
+13.56
+13.14
+12.77
+19.41
+17.62
+26.24
+11.94
+11.54
+9.71
+10.18
+11.82
+10.13
+10.9
+11.08
+10.75
+12.09
+13.5
+12.77
+13.54
+15.73
+16.84
+12.73
+16.6
+22.91
+15.74
+15.49
+11.17
+11.36
+10.91
+11.16
+11.44
+11.08
+10.87
+10.57
+11.1
+12.53
+14.0
+26.98
+18.36
+13.51
+14.27
+12.48
+10.76
+11.66
+10.44
+11.06
+10.08
+9.41
+9.4
+8.91
+8.55
+8.51
+8.41
+8.72
+8.43
+8.25
+8.34
+9.09
+10.05
+8.47
+9.44
+9.74
+8.57
+7.72
+7.8
+8.29
+8.04
+7.18
+7.34
+8.26
+7.35
+7.47
+8.2
+8.82
+7.84
+7.24
+6.74
+6.38
+6.49
+5.82
+6.2
+6.52
+7.35
+7.43
+7.3
+7.73
+8.89
+8.52
+7.52
+7.66
+7.64
+8.58
+9.85
+9.55
+10.45
+11.43
+12.46
+11.48
+9.4
+9.71
+10.69
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+8.73
+9.68
+9.78
+8.7
+9.22
+10.62
+9.56
+8.36
+9.38
+9.76
+8.88
+8.36
+9.55
+10.35
+9.02
+8.57
+9.07
+10.78
+9.81
+9.85
+11.3
+12.2
+15.64
+14.82
+12.96
+11.3
+11.21
+14.69
+14.45
+11.69
+11.95
+12.67
+10.16
+10.02
+10.74
+10.36
+11.52
+8.75
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+8.8
+7.63
+8.59
+9.22
+11.16
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+10.12
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+11.79
+11.46
+9.67
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+9.63
+9.7
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+9.96
+11.74
+12.43
+13.21
+14.3
+18.86
+17.42
+14.32
+13.08
+14.83
+11.39
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+9.3
+8.29
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+7.77
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+9.66
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+8.7
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+9.56
+9.3
+8.21
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+12.72
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+11.57
+9.88
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+8.6
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+11.61
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+14.31
+16.1
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+17.07
+19.41
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+17.66
+23.46
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+24.66
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+13.07
+15.88
+18.69
+15.95
+13.62
+12.22
+10.45
+9.33
+9.16
+10.41
+11.73
+10.32
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+16.3
+13.98
+16.06
+13.9
+13.1
+9.9
+7.78
+7.91
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+6.83
+7.29
+7.11
+6.49
+7.04
+7.17
+7.16
+6.75
+7.01
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+7.49
+7.67
+9.0
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+12.77
+14.21
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+10.51
+8.5
+9.76
+8.26
+7.75
+7.03
+6.92
+6.81
+6.86
+6.93
+6.49
+6.95
+7.56
+7.59
+7.9
+8.11
+7.84
+8.14
+8.64
+10.45
+11.89
+11.2
+10.24
+9.1
+8.72
+8.59
+8.48
+8.5
+10.35
+9.65
+9.85
+11.39
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+7.5
+7.43
+6.98
+7.39
+8.26
+7.51
+7.43
+7.36
+7.04
+6.84
+6.69

atlas_1000_analysis/1wui_L/1wui_L_Neq.tsv ADDED Viewed

	@@ -0,0 +1,535 @@

+seq	Neq_R1	Neq_R2	Neq_R3
+S	1.0	1.0	1.0
+S	1.0	1.0	1.0
+Y	1.785	1.792	2.163
+S	1.372	1.396	1.977
+G	1.75	1.701	1.558
+P	1.026	1.022	1.034
+I	1.0	1.0	1.0
+V	1.034	1.232	1.034
+V	1.0	1.002	1.0
+D	1.0	1.0	1.0
+P	1.0	1.557	1.0
+V	1.0	1.323	1.0
+T	1.0	1.141	1.0
+R	1.0	1.192	1.0
+I	1.786	2.095	2.034
+E	2.327	2.335	2.385
+G	1.134	1.374	1.194
+H	1.291	1.376	1.448
+L	1.0	1.003	1.0
+R	1.001	1.002	1.004
+I	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
+V	1.0	1.0	1.0
+E	1.744	1.717	1.694
+N	1.004	1.002	1.001
+G	1.001	1.0	1.0
+K	1.0	1.0	1.0
+V	1.05	1.151	1.098
+K	1.0	1.0	1.0
+N	1.033	1.023	1.031
+A	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+S	1.002	1.0	1.001
+S	1.0	1.0	1.0
+S	1.009	1.019	1.008
+T	1.031	1.015	1.008
+L	1.047	1.004	1.01
+F	2.583	1.313	2.175
+R	2.344	1.214	1.862
+G	1.079	1.212	1.761
+L	1.038	1.936	1.853
+E	1.875	1.136	1.632
+I	1.0	1.0	1.01
+I	1.0	1.0	1.014
+L	1.364	1.758	1.486
+K	1.016	1.003	1.022
+G	1.798	1.597	1.87
+R	1.0	1.0	1.0
+D	1.0	1.002	1.001
+P	1.0	1.0	1.0
+R	1.0	1.0	1.0
+D	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
+F	1.0	1.0	1.0
+T	1.0	1.0	1.0
+Q	1.07	1.0	1.001
+R	1.954	1.234	1.202
+T	4.031	2.413	4.046
+C	5.259	2.477	3.166
+G	4.256	1.262	3.896
+V	2.929	2.01	3.241
+C	1.999	1.0	1.29
+T	1.0	1.979	1.652
+Y	1.538	1.849	1.852
+T	1.0	1.0	1.0
+H	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
+S	1.0	1.0	1.0
+T	1.0	1.0	1.0
+R	1.0	1.0	1.0
+C	1.0	1.0	1.0
+V	1.0	1.0	1.0
+D	1.0	1.0	1.0
+N	1.0	1.0	1.0
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0
+G	1.0	1.0	1.0
+V	1.0	1.0	1.0
+H	1.097	1.104	1.093
+I	1.0	1.001	1.001
+P	1.0	1.0	1.0
+K	1.0	1.0	1.0
+N	1.0	1.0	1.0
+A	1.0	1.0	1.0
+T	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.0	1.0
+N	1.0	1.0	1.0
+L	1.0	1.0	1.0
+V	1.0	1.0	1.0
+L	1.0	1.0	1.0
+G	1.0	1.0	1.0
+A	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+Y	1.026	1.03	1.0
+L	1.009	1.007	1.0
+H	1.0	1.0	1.0
+D	1.02	1.055	1.0
+H	1.0	1.0	1.0
+I	1.0	1.0	1.0
+V	1.0	1.0	1.0
+H	1.0	1.0	1.0
+F	1.0	1.018	1.007
+Y	1.007	1.006	1.0
+H	1.003	1.012	1.001
+L	1.002	1.004	1.001
+H	1.0	1.0	1.0
+A	1.0	1.0	1.0
+L	1.0	1.001	1.0
+D	1.0	1.0	1.001
+F	2.697	2.774	2.878
+V	1.012	1.007	1.003
+D	1.261	1.357	1.177
+V	1.0	1.0	1.0
+T	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+L	1.0	1.0	1.0
+K	2.231	2.148	2.228
+A	1.201	1.308	1.215
+D	1.007	1.004	1.006
+P	1.0	1.0	1.0
+A	1.0	1.0	1.0
+K	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+K	1.0	1.0	1.0
+V	1.0	1.0	1.0
+A	1.007	1.002	1.001
+S	1.002	1.006	1.007
+S	1.063	1.02	1.099
+I	3.089	2.398	2.23
+S	2.384	2.177	2.394
+P	1.801	2.049	2.503
+R	2.289	1.614	2.592
+K	1.521	1.056	1.647
+T	1.078	1.002	1.287
+T	1.0	1.0	1.004
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+D	1.0	1.0	1.0
+L	1.0	1.0	1.0
+K	1.0	1.0	1.0
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0
+Q	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
+K	1.0	1.0	1.0
+T	1.0	1.0	1.0
+F	1.0	1.0	1.0
+V	1.0	1.002	1.0
+E	1.0	1.841	1.0
+T	1.0	1.735	1.0
+G	1.007	2.048	1.0
+Q	2.345	3.179	1.857
+L	2.784	5.654	3.201
+G	2.008	1.939	2.583
+P	1.95	2.634	1.72
+F	2.482	3.578	2.135
+T	1.169	1.306	1.294
+N	1.702	1.631	1.955
+A	1.238	1.294	1.131
+Y	1.001	1.004	1.005
+F	1.042	1.055	1.201
+L	1.666	1.615	1.624
+G	3.126	3.289	2.62
+G	2.075	1.936	1.935
+H	1.37	1.326	1.506
+P	1.158	1.181	1.109
+A	1.557	1.259	1.533
+Y	2.79	1.787	2.113
+Y	1.236	1.869	1.174
+L	1.435	1.202	1.259
+D	1.0	1.0	1.0
+P	1.0	1.0	1.0
+E	1.0	1.0	1.0
+T	1.0	1.0	1.0
+N	1.0	1.0	1.0
+L	1.0	1.0	1.0
+I	1.0	1.0	1.0
+A	1.0	1.0	1.0
+T	1.0	1.0	1.0
+A	1.0	1.0	1.0
+H	1.0	1.0	1.0
+Y	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
+L	1.0	1.0	1.0
+R	1.0	1.0	1.0
+L	1.0	1.0	1.0
+Q	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
+A	1.0	1.0	1.0
+R	1.0	1.0	1.0
+A	1.0	1.0	1.0
+M	1.0	1.0	1.003
+A	1.0	1.0	1.0
+V	1.033	1.048	1.004
+F	4.182	1.038	3.586
+G	2.157	1.496	2.773
+A	3.531	1.43	3.33
+K	3.208	1.568	3.582
+N	2.135	2.393	3.34
+P	1.004	1.027	3.571
+H	1.007	1.126	3.152
+T	1.018	1.352	2.73
+Q	1.051	2.407	1.921
+F	1.01	1.232	1.13
+T	1.47	2.175	2.626
+V	1.738	1.685	1.836
+V	1.0	1.0	1.0
+G	1.0	1.0	1.0
+G	1.0	1.0	1.001
+V	1.14	4.173	2.472
+T	2.123	1.874	2.85
+C	1.751	2.088	1.976
+Y	1.948	1.028	1.66
+D	1.021	1.001	1.054
+A	1.002	1.001	1.002
+L	2.293	3.346	2.864
+T	1.746	1.722	2.087
+P	1.037	1.011	1.016
+Q	1.0	1.0	1.0
+R	1.0	1.0	1.0
+I	1.0	1.0	1.0
+A	1.0	1.0	1.0
+E	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
+L	1.0	1.0	1.0
+W	1.0	1.0	1.0
+K	1.0	1.0	1.0
+E	1.0	1.0	1.0
+T	1.0	1.0	1.0
+K	1.0	1.0	1.0
+A	1.0	1.0	1.0
+F	1.0	1.0	1.0
+V	1.0	1.0	1.0
+D	1.0	1.0	1.0
+E	1.0	1.0	1.0
+V	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+I	1.0	1.0	1.0
+P	1.0	1.0	1.0
+D	1.0	1.0	1.0
+L	1.0	1.0	1.0
+L	1.0	1.0	1.0
+V	1.0	1.0	1.0
+V	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.166	1.113
+Y	1.0	1.008	1.007
+K	1.169	1.105	1.104
+D	1.325	1.784	1.87
+W	1.039	1.001	1.002
+T	1.418	1.014	1.0
+Q	1.009	1.044	1.025
+Y	1.151	1.048	1.009
+G	1.965	2.022	1.908
+G	1.0	1.015	1.0
+T	1.0	1.004	1.0
+D	1.0	1.0	1.0
+N	1.026	1.009	1.062
+F	1.0	1.0	1.0
+I	1.0	1.0	1.0
+T	1.0	1.002	1.001
+F	1.001	1.001	1.002
+G	1.1	1.112	1.088
+E	1.584	1.589	1.58
+F	1.0	1.0	1.0
+P	1.364	1.41	1.425
+K	1.0	1.001	1.0
+D	1.746	1.841	1.822
+E	1.572	1.694	1.586
+Y	1.841	2.037	1.985
+D	1.269	1.249	1.497
+L	1.625	1.964	1.751
+N	1.0	1.0	1.0
+S	2.207	2.598	2.09
+R	1.979	2.008	1.994
+F	1.001	1.0	1.0
+F	1.951	2.054	2.048
+K	1.003	1.0	1.0
+P	1.002	1.0	1.0
+G	1.0	1.0	1.0
+V	1.001	1.0	1.0
+V	1.0	1.0	1.0
+F	1.892	1.799	2.0
+K	1.005	1.007	1.028
+R	1.0	1.0	1.001
+D	1.006	1.012	1.005
+F	1.217	1.239	1.046
+K	1.909	2.213	1.992
+N	1.453	1.675	3.201
+I	1.002	1.164	1.143
+K	1.555	1.784	2.141
+P	1.0	1.007	1.044
+F	1.0	1.0	1.0
+D	1.0	1.0	1.0
+K	1.0	1.0	1.0
+M	1.0	1.0	1.0
+Q	3.305	3.325	3.61
+I	1.005	1.001	1.002
+E	1.0	1.0	1.0
+E	1.0	1.0	1.0
+H	1.0	1.0	1.001
+V	1.001	1.0	1.003
+R	1.047	1.0	1.024
+H	3.778	3.73	3.715
+S	1.095	1.003	1.344
+W	2.004	1.246	1.293
+Y	1.079	1.006	1.882
+E	2.773	1.865	1.557
+G	1.189	1.013	1.71
+A	1.546	1.737	1.192
+E	1.048	1.063	1.076
+A	1.026	1.012	1.005
+R	1.0	1.0	1.003
+H	1.0	1.0	1.0
+P	1.0	1.0	1.0
+W	1.0	1.001	1.016
+K	4.52	1.834	4.824
+G	2.991	1.401	1.12
+Q	3.001	1.898	2.408
+T	2.978	2.11	2.199
+Q	2.033	1.366	2.245
+P	1.661	2.119	2.624
+K	1.131	1.167	1.511
+Y	2.865	2.498	2.08
+T	1.978	1.462	1.639
+D	1.4	2.368	1.262
+L	1.104	1.004	1.025
+H	1.105	1.004	1.021
+G	3.267	2.861	3.196
+D	2.34	1.169	1.604
+D	1.665	1.002	1.004
+R	1.67	1.0	1.0
+Y	1.002	1.079	1.013
+S	1.002	1.0	1.0
+W	1.121	1.003	1.067
+M	1.169	1.071	1.444
+K	1.001	1.0	1.0
+A	1.003	1.002	1.012
+P	1.0	1.0	1.0
+R	1.0	1.0	1.0
+Y	1.988	1.702	1.949
+M	1.009	1.006	1.016
+G	1.004	1.001	1.004
+E	1.001	1.0	1.0
+P	1.0	1.0	1.001
+M	1.0	1.0	1.0
+E	1.162	1.061	1.145
+T	1.011	1.042	1.049
+G	1.105	1.067	1.151
+P	1.006	1.018	1.024
+L	1.0	1.001	1.004
+A	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+V	1.0	1.0	1.0
+L	1.0	1.0	1.0
+I	1.0	1.0	1.0
+A	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+S	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+G	1.0	1.0	1.0
+H	1.007	1.003	1.003
+P	1.001	1.0	1.0
+K	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
+V	1.0	1.0	1.0
+T	1.0	1.0	1.0
+D	1.0	1.0	1.0
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0
+L	1.0	1.0	1.0
+A	1.0	1.0	1.0
+K	1.0	1.0	1.0
+L	1.0	1.0	1.0
+G	1.001	1.0	1.0
+V	1.0	1.0	1.0
+G	1.034	1.007	1.009
+P	1.002	1.0	1.0
+E	1.001	1.0	1.0
+A	1.003	1.001	1.001
+L	1.963	2.127	2.104
+F	2.126	2.131	2.041
+S	1.112	1.082	1.08
+T	1.004	1.0	1.0
+L	1.0	1.0	1.0
+G	1.0	1.0	1.0
+R	1.0	1.0	1.0
+T	1.0	1.0	1.0
+A	1.0	1.0	1.0
+A	1.0	1.0	1.0
+R	1.0	1.0	1.0
+G	1.0	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
+A	1.0	1.0	1.0
+V	1.0	1.0	1.0
+I	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
+V	1.0	1.0	1.0
+G	1.0	1.0	1.0
+V	1.0	1.0	1.0
+M	1.0	1.0	1.0
+L	1.0	1.0	1.0
+Q	1.0	1.0	1.0
+E	1.0	1.0	1.0
+Y	1.0	1.0	1.0
+K	1.0	1.0	1.0
+D	1.0	1.0	1.0
+N	1.0	1.0	1.0
+I	1.0	1.01	1.001
+A	1.001	3.978	1.3
+K	1.011	4.477	1.305
+G	1.005	4.4	1.332
+D	1.013	4.058	1.303
+N	1.193	2.521	1.319
+V	1.045	1.563	1.084
+I	1.119	1.251	1.091
+C	1.01	1.059	1.015
+A	1.0	1.0	1.0
+P	1.001	1.004	1.003
+W	1.0	1.0	1.0
+E	1.003	1.003	1.005
+M	1.466	1.0	1.002
+P	1.392	1.0	1.001
+K	2.112	1.019	1.249
+Q	2.256	1.306	1.61
+A	1.013	1.0	1.001
+E	1.628	1.019	1.248
+G	1.0	1.0	1.0
+V	1.0	1.004	1.001
+G	1.0	1.0	1.0
+F	1.0	1.0	1.0
+V	1.003	1.009	1.002
+N	1.0	1.009	1.0
+A	1.0	1.955	1.862
+P	1.189	2.594	2.987
+R	1.57	2.146	1.875
+G	1.872	3.204	3.241
+G	1.378	1.46	1.34
+L	1.0	1.0	1.0
+S	1.0	1.0	1.001
+H	1.0	1.0	1.0
+W	1.0	1.0	1.0
+I	1.0	1.0	1.0
+R	1.0	1.0	1.0
+I	1.0	1.0	1.0
+E	1.991	1.999	1.969
+D	1.009	1.002	1.002
+G	1.002	1.002	1.0
+K	1.0	1.0	1.0
+I	1.032	1.249	1.358
+G	1.025	1.242	1.354
+N	1.388	1.264	1.22
+F	1.028	1.243	1.361
+Q	1.0	1.0	1.0
+L	1.01	1.001	1.009
+V	1.004	1.0	1.0
+V	1.0	1.0	1.0
+P	1.0	1.0	1.0
+S	1.0	1.0	1.0
+T	1.0	1.0	1.0
+W	1.0	1.0	1.0
+T	1.0	1.0	1.0
+L	3.738	1.956	3.79
+G	1.507	1.218	1.513
+P	1.0	1.0	1.0
+R	1.696	1.001	1.997
+C	1.82	1.0	2.059
+D	2.481	1.0	2.32
+K	1.974	1.135	2.16
+N	1.999	1.0	1.714
+K	1.0	1.0	1.001
+L	1.079	1.007	1.052
+S	1.0	1.0	1.0
+P	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
+S	1.0	1.0	1.0
+L	1.986	1.918	1.866
+I	1.0	1.0	1.0
+G	1.02	1.007	1.007
+T	1.0	1.0	1.0
+P	1.001	1.002	1.0
+V	1.001	1.005	1.007
+A	1.015	1.016	1.022
+D	1.565	1.762	1.951
+A	3.204	1.243	1.242
+K	2.545	1.975	1.994
+R	4.627	2.59	2.042
+P	3.294	3.045	2.987
+V	1.358	1.855	1.968
+E	1.642	1.987	1.983
+I	1.0	1.0	1.0
+L	1.0	1.0	1.0
+R	1.0	1.0	1.0
+T	1.0	1.0	1.0
+V	1.0	1.0	1.0
+H	1.0	1.0	1.0
+S	1.0	1.0	1.0
+F	1.0	1.0	1.0
+D	1.0	1.0	1.001
+P	1.0	1.0	1.001
+C	1.007	1.032	1.027
+I	1.002	1.005	1.002
+A	1.016	1.02	1.011
+C	1.0	1.001	1.0
+G	2.356	1.0	1.0
+V	1.0	1.0	1.0
+H	1.0	1.0	1.0

atlas_1000_analysis/1wui_L/1wui_L_RMSD.tsv ADDED Viewed

	@@ -0,0 +1,1002 @@

+time	RMSD_R1	RMSD_R2	RMSD_R3
+0.0	0.0	0.0	0.0
+0.1	0.88	0.94	1.02
+0.2	0.97	1.03	0.95
+0.3	1.03	0.98	1.05
+0.4	1.23	0.93	0.98
+0.5	1.21	0.97	1.13
+0.6	1.12	1.15	1.02
+0.7	1.21	1.12	1.08
+0.8	1.24	1.06	0.96
+0.9	1.29	1.22	0.94
+1.0	1.39	1.2	0.96
+1.1	1.45	1.2	1.04
+1.2	1.31	1.03	0.98
+1.3	1.28	1.06	1.1
+1.4	1.23	1.13	0.98
+1.5	1.33	1.05	0.98
+1.6	1.33	1.02	0.96
+1.7	1.06	1.08	1.04
+1.8	1.12	0.99	1.12
+1.9	1.33	1.03	1.08
+2.0	1.22	0.93	0.96
+2.1	1.26	1.01	1.07
+2.2	1.21	0.98	1.03
+2.3	1.1	1.01	1.07
+2.4	1.17	1.0	1.0
+2.5	1.24	0.97	1.18
+2.6	1.39	0.97	1.15
+2.7	1.4	0.97	1.12
+2.8	1.33	0.98	1.09
+2.9	1.68	1.08	1.15
+3.0	1.51	0.95	1.18
+3.1	1.54	1.05	1.17
+3.2	1.51	0.95	1.32
+3.3	1.32	1.02	1.12
+3.4	1.36	0.99	1.27
+3.5	1.33	1.02	1.17
+3.6	1.34	1.2	1.21
+3.7	1.39	1.05	1.22
+3.8	1.47	1.05	1.32
+3.9	1.46	1.03	1.22
+4.0	1.31	1.01	1.34
+4.1	1.43	1.03	1.3
+4.2	1.44	1.12	1.27
+4.3	1.58	1.07	1.31
+4.4	1.43	1.13	1.19
+4.5	1.63	1.16	1.3
+4.6	1.35	1.23	1.18
+4.7	1.5	1.17	1.31
+4.8	1.56	1.23	1.29
+4.9	1.36	1.11	1.34
+5.0	1.35	1.18	1.25
+5.1	1.45	1.25	1.2
+5.2	1.49	1.21	1.28
+5.3	1.4	1.21	1.16
+5.4	1.37	1.34	1.19
+5.5	1.27	1.6	1.26
+5.6	1.35	1.49	1.18
+5.7	1.35	1.52	1.24
+5.8	1.48	1.61	1.21
+5.9	1.53	1.34	1.18
+6.0	1.5	1.54	1.37
+6.1	1.38	1.46	1.17
+6.2	1.53	1.41	1.34
+6.3	1.61	1.62	1.33
+6.4	1.62	1.46	1.52
+6.5	1.57	1.38	1.28
+6.6	1.43	1.64	1.21
+6.7	1.56	1.55	1.29
+6.8	1.42	1.35	1.27
+6.9	1.56	1.61	1.23
+7.0	1.54	1.5	1.23
+7.1	1.61	1.34	1.23
+7.2	1.5	1.13	1.28
+7.3	1.55	1.08	1.37
+7.4	1.58	1.07	1.34
+7.5	1.58	1.26	1.28
+7.6	1.65	1.27	1.32
+7.7	1.64	1.35	1.25
+7.8	1.44	1.29	1.18
+7.9	1.43	1.4	1.17
+8.0	1.44	1.57	1.16
+8.1	1.52	1.27	1.15
+8.2	1.56	1.35	1.12
+8.3	1.63	1.43	1.1
+8.4	1.73	1.23	1.12
+8.5	1.66	1.26	1.15
+8.6	1.58	1.15	1.12
+8.7	1.58	1.06	1.16
+8.8	1.46	1.17	1.17
+8.9	1.78	1.22	1.2
+9.0	1.58	1.2	1.18
+9.1	1.57	1.33	1.18
+9.2	1.52	1.21	1.18
+9.3	1.66	1.15	1.29
+9.4	1.56	1.28	1.09
+9.5	1.68	1.21	1.11
+9.6	1.56	1.22	1.13
+9.7	1.7	1.18	1.11
+9.8	1.56	1.3	1.14
+9.9	1.68	1.26	1.16
+10.0	1.61	1.31	1.2
+10.1	1.71	1.4	1.1
+10.2	1.61	1.26	1.27
+10.3	1.78	1.45	1.18
+10.4	1.71	1.24	1.26
+10.5	1.74	1.14	1.09
+10.6	1.68	1.06	1.15
+10.7	1.77	1.19	1.12
+10.8	1.85	1.22	1.18
+10.9	1.88	1.26	1.19
+11.0	1.72	1.24	1.16
+11.1	1.64	1.3	1.2
+11.2	1.54	1.26	1.22
+11.3	1.7	1.22	1.27
+11.4	1.82	1.2	1.21
+11.5	1.84	1.31	1.27
+11.6	1.73	1.39	1.14
+11.7	1.63	1.49	1.2
+11.8	1.73	1.37	1.14
+11.9	1.59	1.26	1.17
+12.0	1.57	1.15	1.18
+12.1	1.64	1.27	1.23
+12.2	1.56	1.12	1.36
+12.3	1.57	1.12	1.19
+12.4	1.6	1.15	1.27
+12.5	1.63	1.11	1.23
+12.6	1.47	1.17	1.27
+12.7	1.47	1.2	1.23
+12.8	1.63	1.12	1.25
+12.9	1.54	1.06	1.31
+13.0	1.73	1.2	1.21
+13.1	1.69	1.23	1.27
+13.2	1.62	1.31	1.3
+13.3	1.84	1.49	1.26
+13.4	1.57	1.16	1.29
+13.5	1.5	1.25	1.27
+13.6	1.52	1.23	1.22
+13.7	1.5	1.26	1.31
+13.8	1.48	1.28	1.26
+13.9	1.55	1.35	1.21
+14.0	1.61	1.15	1.19
+14.1	1.54	1.38	1.17
+14.2	1.68	1.32	1.2
+14.3	1.68	1.25	1.13
+14.4	1.56	1.21	1.06
+14.5	1.57	1.31	1.13
+14.6	1.45	1.14	1.13
+14.7	1.56	1.33	1.19
+14.8	1.54	1.13	1.11
+14.9	1.45	1.15	1.1
+15.0	1.47	1.44	1.13
+15.1	1.54	1.2	1.05
+15.2	1.55	1.21	1.14
+15.3	1.52	1.24	1.07
+15.4	1.52	1.15	1.04
+15.5	1.67	1.34	1.11
+15.6	1.53	1.15	1.15
+15.7	1.54	1.55	1.03
+15.8	1.54	1.29	1.05
+15.9	1.61	1.17	1.1
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