1KP8: Chain E TLS Analysis

30 Mar 2010

JobID: TLSMD7784_zxWfiZTD

TLSMD Version 1.4.1

1KP8: Chain E TLS Analysis

Chain E Optimization Residual

TLSMD selects the optimal partition of a chain into 1 to 20 TLS groups by minimizing an overall residual function. This plot shows the value of the residual as a function of the number of TLS groups allowed in the partition. Adding additional TLS groups will always make this residual lower, but there is an issue of diminishing returns as you go to larger numbers of groups. The individual TLS segments are analyzed below.

TLS Partition Segment Alignment of Chain E

# of TLS Groups	Segment/Sequence Alignment
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20

# of TLS
Groups

Segment/Sequence Alignment

This plot shows the location along the protein sequence of the optimal TLS group segments, and how those segments align with the optimal TLS group segments as the number of TLS groups used increases.

Summary of Optimal TLS Group Partition using 1 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 1 Chain Segments (overall rmsd_b=12.86 and residual=13.93)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-526	525	3855	71.2	38.95	1.00	13.01	4.0	3.41, 1.33, 0.00	71.2	0.53

Summary of Optimal TLS Group Partition using 2 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 2 Chain Segments (overall rmsd_b=9.88 and residual=8.22)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-139	138	991	37.5	10.22	1.00	6.92	24.5	3.84, 0.95, 0.00	37.5	0.81
	140-526	387	2864	82.8	38.44	1.00	12.71	10.3	3.68, 1.47, 0.00	82.8	0.58

Summary of Optimal TLS Group Partition using 3 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 3 Chain Segments (overall rmsd_b=6.99 and residual=4.11)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-139	138	991	37.5	10.22	1.00	6.92	24.5	3.84, 0.95, 0.00	37.5	0.81
	140-395	256	1914	105.9	23.30	1.00	7.85	44.6	7.18, 0.00, 1.28	105.9	0.76
	396-526	131	950	36.4	11.70	1.00	6.09	24.6	6.97, 0.00, 1.37	36.4	0.76

Summary of Optimal TLS Group Partition using 4 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 4 Chain Segments (overall rmsd_b=6.39 and residual=3.44)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-195	117	826	54.5	21.97	1.00	6.64	24.1	7.87, 3.00, 0.00	54.5	0.62
	196-367	172	1308	118.5	14.34	1.00	6.40	89.9	0.00, 2.36, 5.39	118.5	0.87
	368-526	159	1152	45.5	22.83	1.00	7.03	26.6	5.08, 0.00, 2.03	45.5	0.64

Summary of Optimal TLS Group Partition using 5 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 5 Chain Segments (overall rmsd_b=5.79 and residual=2.83)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-184	106	738	50.7	20.05	1.00	6.44	23.9	9.99, 3.49, 0.00	50.7	0.63
	185-322	138	1044	116.8	16.37	1.00	5.82	14.7	2.72, 0.99, 0.00	116.8	0.84
	323-395	73	554	105.6	18.43	1.00	6.23	74.1	6.89, 0.71, 3.77	105.6	0.82
	396-526	131	950	36.4	11.70	1.00	6.09	24.6	6.97, 0.00, 1.37	36.4	0.76

Summary of Optimal TLS Group Partition using 6 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 6 Chain Segments (overall rmsd_b=5.46 and residual=2.51)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-163	85	588	43.8	15.49	1.00	5.53	22.0	12.54, 4.59, 0.00	43.8	0.68
	164-204	41	317	86.2	12.95	1.00	5.23	71.3	0.00, 6.26, 7.21	86.2	0.87
	205-322	118	877	121.2	13.44	1.00	5.08	23.0	2.34, 0.91, 0.00	121.2	0.87
	323-395	73	554	105.6	18.43	1.00	6.23	74.1	6.89, 0.71, 3.77	105.6	0.82
	396-526	131	950	36.4	11.70	1.00	6.09	24.6	6.97, 0.00, 1.37	36.4	0.76

Summary of Optimal TLS Group Partition using 7 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=5.12 and residual=2.21)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-163	85	588	43.8	15.49	1.00	5.53	22.0	12.54, 4.59, 0.00	43.8	0.68
	164-204	41	317	86.2	12.95	1.00	5.23	71.3	0.00, 6.26, 7.21	86.2	0.87
	205-303	99	730	120.6	13.75	1.00	5.05	50.7	0.00, 1.19, 1.30	120.6	0.87
	304-367	64	499	117.9	14.17	1.00	4.34	86.1	0.00, 4.50, 2.40	117.9	0.85
	368-412	45	325	73.6	22.16	1.00	5.64	65.1	0.00, 7.57, 0.00	73.6	0.69
	413-526	114	827	34.5	10.10	1.00	5.76	24.2	6.48, 0.00, 1.69	34.5	0.79

Summary of Optimal TLS Group Partition using 8 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 8 Chain Segments (overall rmsd_b=4.89 and residual=2.02)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-303	94	689	121.1	14.01	1.00	4.76	47.4	2.43, 1.12, 0.00	121.1	0.87
	304-367	64	499	117.9	14.17	1.00	4.34	86.1	0.00, 4.50, 2.40	117.9	0.85
	368-412	45	325	73.6	22.16	1.00	5.64	65.1	0.00, 7.57, 0.00	73.6	0.69
	413-526	114	827	34.5	10.10	1.00	5.76	24.2	6.48, 0.00, 1.69	34.5	0.79

Summary of Optimal TLS Group Partition using 9 Groups
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Analysis of TLS Group 9 Chain Segments (overall rmsd_b=4.67 and residual=1.84)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-303	94	689	121.1	14.01	1.00	4.76	47.4	2.43, 1.12, 0.00	121.1	0.87
	304-367	64	499	117.9	14.17	1.00	4.34	86.1	0.00, 4.50, 2.40	117.9	0.85
	368-413	46	330	72.9	22.75	1.00	5.60	64.5	0.00, 7.55, 0.00	72.9	0.68
	414-445	32	228	36.6	9.36	1.00	5.68	25.4	26.42, 2.71, 0.00	36.6	0.79
	446-526	81	594	33.8	10.28	1.00	4.68	22.3	8.40, 0.00, 2.36	33.8	0.78

Summary of Optimal TLS Group Partition using 10 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 10 Chain Segments (overall rmsd_b=4.46 and residual=1.68)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-273	64	475	128.3	9.25	1.00	3.87	99.2	0.00, 1.87, 1.94	128.3	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-367	68	529	118.1	13.84	1.00	4.27	86.9	0.00, 4.60, 2.48	118.1	0.85
	368-413	46	330	72.9	22.75	1.00	5.60	64.5	0.00, 7.55, 0.00	72.9	0.68
	414-445	32	228	36.6	9.36	1.00	5.68	25.4	26.42, 2.71, 0.00	36.6	0.79
	446-526	81	594	33.8	10.28	1.00	4.68	22.3	8.40, 0.00, 2.36	33.8	0.78

Summary of Optimal TLS Group Partition using 11 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 11 Chain Segments (overall rmsd_b=4.28 and residual=1.54)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-273	64	475	128.3	9.25	1.00	3.87	99.2	0.00, 1.87, 1.94	128.3	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-361	62	474	119.0	14.20	1.00	3.96	86.8	0.00, 4.08, 2.24	119.0	0.85
	362-391	30	223	95.6	12.04	1.00	4.06	79.3	5.63, 2.09, 0.00	95.6	0.89
	392-421	30	213	48.3	18.79	1.00	5.15	24.1	0.00, 5.75, 13.69	48.3	0.63
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-526	79	581	33.9	10.35	1.00	4.69	22.1	8.47, 0.00, 2.43	33.9	0.78

Summary of Optimal TLS Group Partition using 12 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 12 Chain Segments (overall rmsd_b=4.12 and residual=1.43)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-78	77	569	38.5	10.57	1.00	5.88	32.2	0.00, 9.83, 0.00	38.5	0.78
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-273	64	475	128.3	9.25	1.00	3.87	99.2	0.00, 1.87, 1.94	128.3	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-361	62	474	119.0	14.20	1.00	3.96	86.8	0.00, 4.08, 2.24	119.0	0.85
	362-391	30	223	95.6	12.04	1.00	4.06	79.3	5.63, 2.09, 0.00	95.6	0.89
	392-421	30	213	48.3	18.79	1.00	5.15	24.1	0.00, 5.75, 13.69	48.3	0.63
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 13 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=3.97 and residual=1.33)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-78	60	443	38.1	11.27	1.00	4.63	28.4	8.90, 2.67, 0.00	38.1	0.73
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-273	64	475	128.3	9.25	1.00	3.87	99.2	0.00, 1.87, 1.94	128.3	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-361	62	474	119.0	14.20	1.00	3.96	86.8	0.00, 4.08, 2.24	119.0	0.85
	362-391	30	223	95.6	12.04	1.00	4.06	79.3	5.63, 2.09, 0.00	95.6	0.89
	392-421	30	213	48.3	18.79	1.00	5.15	24.1	0.00, 5.75, 13.69	48.3	0.63
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 14 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=3.82 and residual=1.23)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-78	60	443	38.1	11.27	1.00	4.63	28.4	8.90, 2.67, 0.00	38.1	0.73
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-183	33	231	73.3	10.15	1.00	4.32	58.8	0.38, 7.76, 12.76	73.3	0.87
	184-209	26	217	97.5	11.68	1.00	2.57	66.3	7.92, 0.50, 0.00	97.5	0.86
	210-273	64	475	128.3	9.25	1.00	3.87	99.2	0.00, 1.87, 1.94	128.3	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-361	62	474	119.0	14.20	1.00	3.96	86.8	0.00, 4.08, 2.24	119.0	0.85
	362-377	16	120	99.2	12.54	1.00	2.66	98.1	0.00, 4.78, 0.00	99.2	0.88
	378-400	23	174	82.1	15.28	1.00	4.11	79.2	0.00, 12.06, 0.00	82.1	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 15 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=3.70 and residual=1.15)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-78	60	443	38.1	11.27	1.00	4.63	28.4	8.90, 2.67, 0.00	38.1	0.73
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-178	28	200	70.8	8.29	1.00	3.80	56.7	16.59, 6.99, 2.19	70.8	0.89
	179-203	25	196	92.3	8.59	1.00	2.69	81.8	5.74, 3.25, 0.00	92.3	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-273	47	347	131.4	8.76	1.00	4.01	74.1	2.50, 0.51, 0.00	131.4	0.92
	274-299	26	184	102.4	5.04	1.00	2.80	97.8	9.52, 0.00, 2.38	102.4	0.96
	300-361	62	474	119.0	14.20	1.00	3.96	86.8	0.00, 4.08, 2.24	119.0	0.85
	362-377	16	120	99.2	12.54	1.00	2.66	98.1	0.00, 4.78, 0.00	99.2	0.88
	378-400	23	174	82.1	15.28	1.00	4.11	79.2	0.00, 12.06, 0.00	82.1	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 16 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=3.59 and residual=1.09)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-78	60	443	38.1	11.27	1.00	4.63	28.4	8.90, 2.67, 0.00	38.1	0.73
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-178	28	200	70.8	8.29	1.00	3.80	56.7	16.59, 6.99, 2.19	70.8	0.89
	179-203	25	196	92.3	8.59	1.00	2.69	81.8	5.74, 3.25, 0.00	92.3	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-272	46	340	131.6	8.76	1.00	4.02	107.2	2.37, 0.38, 0.00	131.6	0.92
	273-294	22	161	102.3	6.26	1.00	2.51	97.6	9.98, 0.00, 0.50	102.3	0.94
	295-329	35	261	115.9	14.30	1.00	3.20	61.2	4.35, 1.30, 0.00	115.9	0.86
	330-356	27	202	120.1	14.34	1.00	2.95	117.0	0.00, 5.99, 0.00	120.1	0.86
	357-379	23	176	102.9	17.61	1.00	2.85	100.5	0.00, 3.06, 0.00	102.9	0.85
	380-400	21	159	82.9	15.70	1.00	4.20	80.6	0.00, 12.48, 0.00	82.9	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 17 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 17 Chain Segments (overall rmsd_b=3.48 and residual=1.02)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-48	30	212	36.2	13.85	1.00	3.41	26.3	7.36, 3.99, 0.00	36.2	0.67
	49-78	30	231	39.9	7.81	1.00	3.73	30.2	19.09, 4.21, 0.00	39.9	0.83
	79-150	72	498	39.5	12.22	1.00	5.39	22.4	11.47, 4.92, 0.00	39.5	0.73
	151-178	28	200	70.8	8.29	1.00	3.80	56.7	16.59, 6.99, 2.19	70.8	0.89
	179-203	25	196	92.3	8.59	1.00	2.69	81.8	5.74, 3.25, 0.00	92.3	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-272	46	340	131.6	8.76	1.00	4.02	107.2	2.37, 0.38, 0.00	131.6	0.92
	273-294	22	161	102.3	6.26	1.00	2.51	97.6	9.98, 0.00, 0.50	102.3	0.94
	295-329	35	261	115.9	14.30	1.00	3.20	61.2	4.35, 1.30, 0.00	115.9	0.86
	330-356	27	202	120.1	14.34	1.00	2.95	117.0	0.00, 5.99, 0.00	120.1	0.86
	357-379	23	176	102.9	17.61	1.00	2.85	100.5	0.00, 3.06, 0.00	102.9	0.85
	380-400	21	159	82.9	15.70	1.00	4.20	80.6	0.00, 12.48, 0.00	82.9	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 18 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 18 Chain Segments (overall rmsd_b=3.39 and residual=0.97)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-78	60	443	38.1	11.27	1.00	4.63	28.4	8.90, 2.67, 0.00	38.1	0.73
	79-127	49	335	34.4	8.66	1.00	4.94	22.7	10.21, 4.79, 0.00	34.4	0.79
	128-138	11	81	40.8	8.05	1.00	3.06	32.7	47.73, 3.65, 0.00	40.8	0.82
	139-162	24	167	63.5	8.91	1.00	3.37	53.7	0.00, 8.77, 17.84	63.5	0.86
	163-177	15	106	72.0	8.15	1.00	3.38	63.1	24.73, 0.00, 0.00	72.0	0.89
	178-203	26	205	91.8	8.74	1.00	2.78	81.1	0.00, 3.63, 6.30	91.8	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-272	46	340	131.6	8.76	1.00	4.02	107.2	2.37, 0.38, 0.00	131.6	0.92
	273-294	22	161	102.3	6.26	1.00	2.51	97.6	9.98, 0.00, 0.50	102.3	0.94
	295-329	35	261	115.9	14.30	1.00	3.20	61.2	4.35, 1.30, 0.00	115.9	0.86
	330-356	27	202	120.1	14.34	1.00	2.95	117.0	0.00, 5.99, 0.00	120.1	0.86
	357-379	23	176	102.9	17.61	1.00	2.85	100.5	0.00, 3.06, 0.00	102.9	0.85
	380-400	21	159	82.9	15.70	1.00	4.20	80.6	0.00, 12.48, 0.00	82.9	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 19 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 19 Chain Segments (overall rmsd_b=3.27 and residual=0.90)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-48	30	212	36.2	13.85	1.00	3.41	26.3	7.36, 3.99, 0.00	36.2	0.67
	49-78	30	231	39.9	7.81	1.00	3.73	30.2	19.09, 4.21, 0.00	39.9	0.83
	79-127	49	335	34.4	8.66	1.00	4.94	22.7	10.21, 4.79, 0.00	34.4	0.79
	128-138	11	81	40.8	8.05	1.00	3.06	32.7	47.73, 3.65, 0.00	40.8	0.82
	139-162	24	167	63.5	8.91	1.00	3.37	53.7	0.00, 8.77, 17.84	63.5	0.86
	163-177	15	106	72.0	8.15	1.00	3.38	63.1	24.73, 0.00, 0.00	72.0	0.89
	178-203	26	205	91.8	8.74	1.00	2.78	81.1	0.00, 3.63, 6.30	91.8	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-272	46	340	131.6	8.76	1.00	4.02	107.2	2.37, 0.38, 0.00	131.6	0.92
	273-294	22	161	102.3	6.26	1.00	2.51	97.6	9.98, 0.00, 0.50	102.3	0.94
	295-329	35	261	115.9	14.30	1.00	3.20	61.2	4.35, 1.30, 0.00	115.9	0.86
	330-356	27	202	120.1	14.34	1.00	2.95	117.0	0.00, 5.99, 0.00	120.1	0.86
	357-379	23	176	102.9	17.61	1.00	2.85	100.5	0.00, 3.06, 0.00	102.9	0.85
	380-400	21	159	82.9	15.70	1.00	4.20	80.6	0.00, 12.48, 0.00	82.9	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

Summary of Optimal TLS Group Partition using 20 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
Download TLSOUT File for TLSView Group description for PHENIX Generate PDBIN/TLSIN Files for REFMAC5/PHENIX

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Analysis of TLS Group 20 Chain Segments (overall rmsd_b=3.17 and residual=0.85)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	2-18	17	126	40.0	7.47	1.00	4.98	36.0	18.27, 0.00, 0.00	40.0	0.86
	19-48	30	212	36.2	13.85	1.00	3.41	26.3	7.36, 3.99, 0.00	36.2	0.67
	49-78	30	231	39.9	7.81	1.00	3.73	30.2	19.09, 4.21, 0.00	39.9	0.83
	79-99	21	137	34.3	9.75	1.00	2.73	24.9	0.00, 5.72, 8.44	34.3	0.74
	100-128	29	205	34.5	7.68	1.00	4.29	24.6	20.92, 3.90, 0.00	34.5	0.81
	129-138	10	74	41.5	8.02	1.00	2.75	32.4	44.65, 9.60, 0.00	41.5	0.81
	139-162	24	167	63.5	8.91	1.00	3.37	53.7	0.00, 8.77, 17.84	63.5	0.86
	163-177	15	106	72.0	8.15	1.00	3.38	63.1	24.73, 0.00, 0.00	72.0	0.89
	178-203	26	205	91.8	8.74	1.00	2.78	81.1	0.00, 3.63, 6.30	91.8	0.90
	204-226	23	180	117.6	4.97	1.00	2.11	96.7	4.57, 0.68, 0.00	117.6	0.95
	227-272	46	340	131.6	8.76	1.00	4.02	107.2	2.37, 0.38, 0.00	131.6	0.92
	273-294	22	161	102.3	6.26	1.00	2.51	97.6	9.98, 0.00, 0.50	102.3	0.94
	295-329	35	261	115.9	14.30	1.00	3.20	61.2	4.35, 1.30, 0.00	115.9	0.86
	330-356	27	202	120.1	14.34	1.00	2.95	117.0	0.00, 5.99, 0.00	120.1	0.86
	357-379	23	176	102.9	17.61	1.00	2.85	100.5	0.00, 3.06, 0.00	102.9	0.85
	380-400	21	159	82.9	15.70	1.00	4.20	80.6	0.00, 12.48, 0.00	82.9	0.81
	401-421	21	142	38.2	12.55	1.00	3.21	28.2	9.55, 0.00, 4.51	38.2	0.71
	422-447	26	190	38.1	9.48	1.00	4.28	23.1	0.00, 9.27, 19.89	38.1	0.79
	448-494	47	346	32.8	6.53	1.00	3.58	25.0	9.42, 5.12, 0.00	32.8	0.83
	495-526	32	235	35.6	14.05	1.00	3.98	28.0	18.64, 0.00, 0.00	35.6	0.72

30 Mar 2010

JobID: TLSMD7784_zxWfiZTD

TLSMD Version 1.4.1 Released 11 February 2010