3QOU: Chain A TLS Analysis

07 Nov 2017

JobID: TLSMD64076_rZhncoBv

TLSMD Version 1.4.0

3QOU: Chain A TLS Analysis

Chain A 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 A

# 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=42.26 and residual=80.77)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-284	282	2283	81.9	66.77	0.59	39.94	66.1, 3.0, 22.6	6.03, 1.17, 0.91	81.9	0.37

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=16.97 and residual=13.03)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-99	97	770	157.8	54.77	0.53	19.08	116.5, 93.5, 86.5	40.52, 11.86, 7.78	157.8	0.47
	100-284	185	1513	43.3	27.82	0.62	5.75	33.6, 16.1, 19.9	5.01, 2.22, 0.54	43.3	0.45

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=13.04 and residual=7.69)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-99	91	723	161.2	53.62	0.51	6.18	119.6, 90.3, 88.5	43.12, 11.56, 9.46	161.2	0.46
	100-284	185	1513	43.3	27.82	0.62	5.75	33.6, 16.1, 19.9	5.01, 2.22, 0.54	43.3	0.45

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=11.79 and residual=6.29)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-84	76	611	151.6	49.75	0.52	5.84	117.1, 90.4, 82.3	42.26, 11.64, 9.36	151.6	0.48
	85-99	15	112	213.4	42.84	0.46	1.38	112.1, 129.1, 171.0	46.05, 13.98, 9.20	213.4	0.43
	100-284	185	1513	43.3	27.82	0.62	5.75	33.6, 16.1, 19.9	5.01, 2.22, 0.54	43.3	0.45

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=10.82 and residual=5.30)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-81	58	461	136.5	42.35	0.52	4.06	106.1, 88.3, 77.1	44.88, 12.10, 9.53	136.5	0.49
	82-99	18	143	200.9	45.59	0.47	1.60	164.0, 121.6, 104.7	47.44, 16.51, 10.96	200.9	0.44
	100-284	185	1513	43.3	27.82	0.62	5.75	33.6, 16.1, 19.9	5.01, 2.22, 0.54	43.3	0.45

Summary of Optimal TLS Group Partition using 6 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 6 Chain Segments (overall rmsd_b=10.12 and residual=4.63)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-81	58	461	136.5	42.35	0.52	4.06	106.1, 88.3, 77.1	44.88, 12.10, 9.53	136.5	0.49
	82-99	18	143	200.9	45.59	0.47	1.60	164.0, 121.6, 104.7	47.44, 16.51, 10.96	200.9	0.44
	100-132	33	272	85.6	38.54	0.57	4.38	62.0, 23.9, 41.3	6.58, 3.79, 2.42	85.6	0.46
	133-284	152	1241	34.0	11.82	0.63	5.79	30.6, 18.0, 22.9	4.52, 1.60, 0.32	34.0	0.54

Summary of Optimal TLS Group Partition using 7 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=9.69 and residual=4.25)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-64	41	335	132.8	41.26	0.52	4.14	71.8, 87.9, 103.6	43.08, 10.61, 9.89	132.8	0.49
	65-82	18	138	146.3	42.20	0.54	1.37	59.9, 98.9, 117.1	41.05, 11.66, 13.33	146.3	0.46
	83-99	17	131	206.0	43.76	0.47	1.40	122.4, 107.5, 167.3	46.89, 16.01, 10.02	206.0	0.44
	100-132	33	272	85.6	38.54	0.57	4.38	62.0, 23.9, 41.3	6.58, 3.79, 2.42	85.6	0.46
	133-284	152	1241	34.0	11.82	0.63	5.79	30.6, 18.0, 22.9	4.52, 1.60, 0.32	34.0	0.54

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=9.30 and residual=3.92)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-57	22	174	162.4	32.08	0.47	1.57	69.1, 106.6, 126.2	42.08, 9.69, 11.79	162.4	0.46
	58-82	25	190	132.1	43.02	0.56	1.64	61.0, 91.6, 106.1	42.36, 13.12, 10.60	132.1	0.48
	83-99	17	131	206.0	43.76	0.47	1.40	122.4, 107.5, 167.3	46.89, 16.01, 10.02	206.0	0.44
	100-132	33	272	85.6	38.54	0.57	4.38	62.0, 23.9, 41.3	6.58, 3.79, 2.42	85.6	0.46
	133-284	152	1241	34.0	11.82	0.63	5.79	30.6, 18.0, 22.9	4.52, 1.60, 0.32	34.0	0.54

Summary of Optimal TLS Group Partition using 9 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 9 Chain Segments (overall rmsd_b=9.07 and residual=3.72)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-57	22	174	162.4	32.08	0.47	1.57	69.1, 106.6, 126.2	42.08, 9.69, 11.79	162.4	0.46
	58-82	25	190	132.1	43.02	0.56	1.64	61.0, 91.6, 106.1	42.36, 13.12, 10.60	132.1	0.48
	83-99	17	131	206.0	43.76	0.47	1.40	122.4, 107.5, 167.3	46.89, 16.01, 10.02	206.0	0.44
	100-128	29	237	90.9	38.46	0.56	4.43	16.2, 66.5, 44.3	2.46, 6.71, 4.80	90.9	0.47
	129-214	86	705	35.9	13.02	0.62	5.63	31.2, 19.0, 22.4	4.38, 2.33, 0.90	35.9	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

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=8.84 and residual=3.54)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-55	20	155	166.4	31.46	0.47	1.59	75.3, 110.0, 128.2	44.29, 11.61, 9.53	166.4	0.45
	56-73	18	140	130.3	38.87	0.57	1.72	86.8, 104.3, 70.4	46.40, 12.42, 10.37	130.3	0.51
	74-84	11	88	140.9	42.13	0.53	1.53	74.8, 106.4, 101.5	47.22, 11.89, 14.58	140.9	0.49
	85-99	15	112	213.4	42.84	0.46	1.38	112.1, 129.1, 171.0	46.05, 13.98, 9.20	213.4	0.43
	100-128	29	237	90.9	38.46	0.56	4.43	16.2, 66.5, 44.3	2.46, 6.71, 4.80	90.9	0.47
	129-214	86	705	35.9	13.02	0.62	5.63	31.2, 19.0, 22.4	4.38, 2.33, 0.90	35.9	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

Summary of Optimal TLS Group Partition using 11 Groups
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Analysis of TLS Group 11 Chain Segments (overall rmsd_b=8.63 and residual=3.37)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-84	8	65	129.3	30.24	0.54	1.44	106.1, 94.5, 74.3	50.55, 12.53, 10.59	129.3	0.52
	85-99	15	112	213.4	42.84	0.46	1.38	112.1, 129.1, 171.0	46.05, 13.98, 9.20	213.4	0.43
	100-128	29	237	90.9	38.46	0.56	4.43	16.2, 66.5, 44.3	2.46, 6.71, 4.80	90.9	0.47
	129-214	86	705	35.9	13.02	0.62	5.63	31.2, 19.0, 22.4	4.38, 2.33, 0.90	35.9	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

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=8.42 and residual=3.21)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-84	8	65	129.3	30.24	0.54	1.44	106.1, 94.5, 74.3	50.55, 12.53, 10.59	129.3	0.52
	85-99	15	112	213.4	42.84	0.46	1.38	112.1, 129.1, 171.0	46.05, 13.98, 9.20	213.4	0.43
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-214	84	685	35.5	12.96	0.62	5.69	31.1, 18.8, 22.4	4.36, 2.28, 0.91	35.5	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

Summary of Optimal TLS Group Partition using 13 Groups
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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=8.27 and residual=3.10)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-23	15	119	209.1	38.36	0.53	1.76	79.6, 129.8, 155.8	31.20, 11.13, 5.79	209.1	0.50
	24-35	12	109	103.9	24.88	0.54	3.17	98.4, 76.6, 61.5	40.75, 12.80, 4.49	103.9	0.53
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-214	84	685	35.5	12.96	0.62	5.69	31.1, 18.8, 22.4	4.36, 2.28, 0.91	35.5	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

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=8.13 and residual=2.99)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-214	84	685	35.5	12.96	0.62	5.69	31.1, 18.8, 22.4	4.36, 2.28, 0.91	35.5	0.53
	215-284	70	571	32.7	10.32	0.65	3.93	30.6, 18.5, 22.9	5.51, 1.97, 1.15	32.7	0.56

Summary of Optimal TLS Group Partition using 15 Groups
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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=7.99 and residual=2.89)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-215	85	693	35.7	13.04	0.62	5.68	31.3, 18.7, 22.6	4.39, 2.23, 0.85	35.7	0.53
	216-256	41	338	35.1	11.30	0.68	3.01	31.6, 23.1, 18.5	8.60, 2.49, 1.75	35.1	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

Summary of Optimal TLS Group Partition using 16 Groups
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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=7.86 and residual=2.79)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-190	60	484	31.7	10.01	0.64	4.67	27.7, 18.3, 22.6	4.65, 2.78, 1.42	31.7	0.57
	191-215	25	209	45.0	14.40	0.57	4.47	40.7, 24.1, 23.1	8.60, 2.05, 1.85	45.0	0.50
	216-256	41	338	35.1	11.30	0.68	3.01	31.6, 23.1, 18.5	8.60, 2.49, 1.75	35.1	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

Summary of Optimal TLS Group Partition using 17 Groups
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Analysis of TLS Group 17 Chain Segments (overall rmsd_b=7.74 and residual=2.71)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-53	18	142	165.5	32.47	0.46	1.56	78.6, 109.5, 127.5	47.04, 12.28, 10.62	165.5	0.45
	54-67	14	107	118.6	29.52	0.57	1.43	68.3, 82.3, 100.3	48.77, 12.21, 11.86	118.6	0.56
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-171	41	320	33.2	10.42	0.67	3.04	27.8, 18.9, 22.2	5.45, 2.13, 3.82	33.2	0.58
	172-184	13	123	30.3	9.06	0.57	3.56	30.4, 18.7, 21.7	2.76, 6.15, 12.49	30.3	0.53
	185-218	34	268	41.9	14.98	0.59	5.00	37.7, 18.7, 23.4	6.14, 1.12, 1.46	41.9	0.50
	219-256	38	320	34.4	11.14	0.69	3.05	31.1, 23.0, 18.3	9.18, 2.57, 1.77	34.4	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

Summary of Optimal TLS Group Partition using 18 Groups
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Analysis of TLS Group 18 Chain Segments (overall rmsd_b=7.64 and residual=2.64)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-49	14	108	155.1	28.42	0.47	1.48	74.6, 106.1, 126.9	46.29, 12.11, 9.82	155.1	0.45
	50-55	6	47	192.6	20.61	0.46	0.65	180.7, 142.4, 84.7	40.52, 17.15, 8.49	192.6	0.45
	56-67	12	94	110.6	20.78	0.58	1.34	100.9, 79.2, 67.6	49.09, 12.14, 11.54	110.6	0.57
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-171	41	320	33.2	10.42	0.67	3.04	27.8, 18.9, 22.2	5.45, 2.13, 3.82	33.2	0.58
	172-184	13	123	30.3	9.06	0.57	3.56	30.4, 18.7, 21.7	2.76, 6.15, 12.49	30.3	0.53
	185-218	34	268	41.9	14.98	0.59	5.00	37.7, 18.7, 23.4	6.14, 1.12, 1.46	41.9	0.50
	219-256	38	320	34.4	11.14	0.69	3.05	31.1, 23.0, 18.3	9.18, 2.57, 1.77	34.4	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

Summary of Optimal TLS Group Partition using 19 Groups
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Analysis of TLS Group 19 Chain Segments (overall rmsd_b=7.54 and residual=2.57)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-49	14	108	155.1	28.42	0.47	1.48	74.6, 106.1, 126.9	46.29, 12.11, 9.82	155.1	0.45
	50-55	6	47	192.6	20.61	0.46	0.65	180.7, 142.4, 84.7	40.52, 17.15, 8.49	192.6	0.45
	56-67	12	94	110.6	20.78	0.58	1.34	100.9, 79.2, 67.6	49.09, 12.14, 11.54	110.6	0.57
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-171	41	320	33.2	10.42	0.67	3.04	27.8, 18.9, 22.2	5.45, 2.13, 3.82	33.2	0.58
	172-184	13	123	30.3	9.06	0.57	3.56	30.4, 18.7, 21.7	2.76, 6.15, 12.49	30.3	0.53
	185-206	22	179	34.6	11.05	0.59	4.18	31.7, 17.3, 21.1	11.15, 1.13, 1.96	34.6	0.53
	207-218	12	89	56.8	10.05	0.58	2.89	10.4, 51.8, 40.2	12.40, 1.17, 3.22	56.8	0.54
	219-256	38	320	34.4	11.14	0.69	3.05	31.1, 23.0, 18.3	9.18, 2.57, 1.77	34.4	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

Summary of Optimal TLS Group Partition using 20 Groups
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Analysis of TLS Group 20 Chain Segments (overall rmsd_b=7.45 and residual=2.51)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	eval(T^r) `B`	eval(L) `DEG²`	<B>	<Aniso>
	3-8	6	47	106.3	45.83	0.82	25.25	0.0, 0.0, 0.0	0.00, 0.00, 0.00	106.3	0.57
	9-18	10	80	199.2	35.60	0.54	1.40	155.8, 126.1, 89.0	33.77, 13.30, 8.48	199.2	0.51
	19-24	6	46	220.1	39.80	0.51	0.60	174.5, 100.8, 123.0	29.85, 22.64, 11.37	220.1	0.49
	25-35	11	102	99.5	18.52	0.54	3.11	99.1, 76.2, 61.5	39.54, 12.06, 3.57	99.5	0.54
	36-40	5	42	163.1	32.76	0.48	0.89	132.1, 96.9, 73.4	48.38, 21.29, 16.70	163.1	0.45
	41-49	9	66	149.9	23.90	0.46	0.81	56.8, 107.5, 119.0	45.05, 11.29, 6.52	149.9	0.45
	50-55	6	47	192.6	20.61	0.46	0.65	180.7, 142.4, 84.7	40.52, 17.15, 8.49	192.6	0.45
	56-67	12	94	110.6	20.78	0.58	1.34	100.9, 79.2, 67.6	49.09, 12.14, 11.54	110.6	0.57
	68-76	9	69	171.7	42.19	0.52	0.79	52.8, 112.2, 148.2	50.54, 18.77, 16.26	171.7	0.47
	77-83	7	54	121.2	26.22	0.55	1.43	73.7, 94.6, 101.5	61.39, 13.81, 11.34	121.2	0.54
	84-88	5	41	228.6	47.55	0.45	0.96	-79.2, 106.5, 160.1	53.89, 7.46, 15.22	228.6	0.46
	89-99	11	82	199.8	36.85	0.47	1.34	165.0, 127.8, 110.5	45.41, 14.13, 11.62	199.8	0.44
	100-108	9	73	143.0	17.16	0.46	0.93	-75.0, 96.4, 116.0	1.58, 3.19, 4.26	143.0	0.46
	109-130	22	184	65.6	16.52	0.61	3.91	37.5, 49.5, 45.6	10.40, 1.98, 4.86	65.6	0.55
	131-171	41	320	33.2	10.42	0.67	3.04	27.8, 18.9, 22.2	5.45, 2.13, 3.82	33.2	0.58
	172-184	13	123	30.3	9.06	0.57	3.56	30.4, 18.7, 21.7	2.76, 6.15, 12.49	30.3	0.53
	185-206	22	179	34.6	11.05	0.59	4.18	31.7, 17.3, 21.1	11.15, 1.13, 1.96	34.6	0.53
	207-218	12	89	56.8	10.05	0.58	2.89	10.4, 51.8, 40.2	12.40, 1.17, 3.22	56.8	0.54
	219-256	38	320	34.4	11.14	0.69	3.05	31.1, 23.0, 18.3	9.18, 2.57, 1.77	34.4	0.57
	257-284	28	225	28.3	5.81	0.59	3.45	30.5, 18.0, 23.4	6.37, 2.26, 0.70	28.3	0.57

07 Nov 2017

JobID: TLSMD64076_rZhncoBv

TLSMD Version 1.4.0 Released 13 May 2011