3HVP: Chain A TLS Analysis

26 Mar 2010

JobID: TLSMD7765_TeSfwMfV

TLSMD Version 1.4.1

3HVP: 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

# 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=5.56 and residual=0.49)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-99	99	758	17.0	9.89	1.00	5.58	3.2	9.73, 4.16, 0.00	17.0	0.55

Summary of Optimal TLS Group Partition using 2 Groups
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Analysis of TLS Group 2 Chain Segments (overall rmsd_b=4.71 and residual=0.35)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-49	49	380	19.3	10.56	1.00	4.60	3.0	15.38, 0.00, 4.79	19.3	0.54
	50-99	50	378	14.7	8.59	1.00	5.02	4.5	9.36, 2.64, 0.00	14.7	0.56

Summary of Optimal TLS Group Partition using 3 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 3 Chain Segments (overall rmsd_b=4.02 and residual=0.26)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-23	23	185	18.8	9.53	1.00	4.19	4.8	21.98, 0.00, 6.72	18.8	0.59
	24-68	45	344	20.0	10.29	1.00	5.17	0.2	12.12, 1.65, 0.00	20.0	0.55
	69-99	31	229	11.0	6.33	1.00	4.08	2.5	7.94, 1.21, 0.00	11.0	0.59

Summary of Optimal TLS Group Partition using 4 Groups
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Analysis of TLS Group 4 Chain Segments (overall rmsd_b=3.63 and residual=0.21)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-28	28	217	16.7	10.21	1.00	4.15	1.1	17.42, 0.00, 6.43	16.7	0.51
	29-49	21	163	22.7	10.04	1.00	3.77	13.2	17.98, 0.00, 0.12	22.7	0.58
	50-68	19	149	20.3	8.57	1.00	4.38	7.9	12.71, 0.00, 0.00	20.3	0.65
	69-99	31	229	11.0	6.33	1.00	4.08	2.5	7.94, 1.21, 0.00	11.0	0.59

Summary of Optimal TLS Group Partition using 5 Groups
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Analysis of TLS Group 5 Chain Segments (overall rmsd_b=3.39 and residual=0.18)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-28	28	217	16.7	10.21	1.00	4.15	1.1	17.42, 0.00, 6.43	16.7	0.51
	29-49	21	163	22.7	10.04	1.00	3.77	13.2	17.98, 0.00, 0.12	22.7	0.58
	50-64	15	122	20.6	8.03	1.00	3.20	6.2	0.00, 8.21, 6.58	20.6	0.66
	65-74	10	70	15.8	9.70	1.00	4.62	10.7	17.36, 0.00, 0.00	15.8	0.52
	75-99	25	186	10.4	5.45	1.00	3.90	3.2	0.00, 2.86, 7.05	10.4	0.64

Summary of Optimal TLS Group Partition using 6 Groups
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Analysis of TLS Group 6 Chain Segments (overall rmsd_b=3.19 and residual=0.16)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-28	28	217	16.7	10.21	1.00	4.15	1.1	17.42, 0.00, 6.43	16.7	0.51
	29-49	21	163	22.7	10.04	1.00	3.77	13.2	17.98, 0.00, 0.12	22.7	0.58
	50-64	15	122	20.6	8.03	1.00	3.20	6.2	0.00, 8.21, 6.58	20.6	0.66
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-84	14	94	11.9	4.94	1.00	3.25	10.3	0.00, 5.38, 0.00	11.9	0.69
	85-99	15	116	8.6	5.09	1.00	3.17	-0.4	2.37, 0.00, 22.08	8.6	0.57

Summary of Optimal TLS Group Partition using 7 Groups
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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=2.99 and residual=0.14)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-9	9	80	17.9	9.17	1.00	3.81	5.2	29.60, 0.00, 3.41	17.9	0.57
	10-28	19	137	16.0	10.72	1.00	3.09	0.5	13.60, 0.00, 5.34	16.0	0.45
	29-49	21	163	22.7	10.04	1.00	3.77	13.2	17.98, 0.00, 0.12	22.7	0.58
	50-64	15	122	20.6	8.03	1.00	3.20	6.2	0.00, 8.21, 6.58	20.6	0.66
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-84	14	94	11.9	4.94	1.00	3.25	10.3	0.00, 5.38, 0.00	11.9	0.69
	85-99	15	116	8.6	5.09	1.00	3.17	-0.4	2.37, 0.00, 22.08	8.6	0.57

Summary of Optimal TLS Group Partition using 8 Groups
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Analysis of TLS Group 8 Chain Segments (overall rmsd_b=2.86 and residual=0.13)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-19	13	101	21.0	9.09	1.00	2.96	8.1	0.00, 6.82, 17.41	21.0	0.61
	20-33	14	101	9.0	6.93	1.00	2.78	0.9	0.00, 5.50, 12.51	9.0	0.37
	34-49	16	125	27.0	6.73	1.00	3.23	16.1	0.00, 12.01, 6.15	27.0	0.77
	50-64	15	122	20.6	8.03	1.00	3.20	6.2	0.00, 8.21, 6.58	20.6	0.66
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-84	14	94	11.9	4.94	1.00	3.25	10.3	0.00, 5.38, 0.00	11.9	0.69
	85-99	15	116	8.6	5.09	1.00	3.17	-0.4	2.37, 0.00, 22.08	8.6	0.57

Summary of Optimal TLS Group Partition using 9 Groups
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Analysis of TLS Group 9 Chain Segments (overall rmsd_b=2.74 and residual=0.12)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-19	13	101	21.0	9.09	1.00	2.96	8.1	0.00, 6.82, 17.41	21.0	0.61
	20-33	14	101	9.0	6.93	1.00	2.78	0.9	0.00, 5.50, 12.51	9.0	0.37
	34-42	9	76	24.8	6.55	1.00	3.40	12.5	11.97, 0.00, 3.69	24.8	0.76
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-64	15	122	20.6	8.03	1.00	3.20	6.2	0.00, 8.21, 6.58	20.6	0.66
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-84	14	94	11.9	4.94	1.00	3.25	10.3	0.00, 5.38, 0.00	11.9	0.69
	85-99	15	116	8.6	5.09	1.00	3.17	-0.4	2.37, 0.00, 22.08	8.6	0.57

Summary of Optimal TLS Group Partition using 10 Groups
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Analysis of TLS Group 10 Chain Segments (overall rmsd_b=2.63 and residual=0.11)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-19	13	101	21.0	9.09	1.00	2.96	8.1	0.00, 6.82, 17.41	21.0	0.61
	20-33	14	101	9.0	6.93	1.00	2.78	0.9	0.00, 5.50, 12.51	9.0	0.37
	34-42	9	76	24.8	6.55	1.00	3.40	12.5	11.97, 0.00, 3.69	24.8	0.76
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-57	8	62	21.6	10.19	1.00	2.69	-9.6	0.00, 3.56, 19.47	21.6	0.57
	58-64	7	60	19.7	4.70	1.00	1.96	17.1	20.24, 0.00, 0.00	19.7	0.78
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-84	14	94	11.9	4.94	1.00	3.25	10.3	0.00, 5.38, 0.00	11.9	0.69
	85-99	15	116	8.6	5.09	1.00	3.17	-0.4	2.37, 0.00, 22.08	8.6	0.57

Summary of Optimal TLS Group Partition using 11 Groups
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Analysis of TLS Group 11 Chain Segments (overall rmsd_b=2.54 and residual=0.10)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-19	13	101	21.0	9.09	1.00	2.96	8.1	0.00, 6.82, 17.41	21.0	0.61
	20-33	14	101	9.0	6.93	1.00	2.78	0.9	0.00, 5.50, 12.51	9.0	0.37
	34-42	9	76	24.8	6.55	1.00	3.40	12.5	11.97, 0.00, 3.69	24.8	0.76
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-57	8	62	21.6	10.19	1.00	2.69	-9.6	0.00, 3.56, 19.47	21.6	0.57
	58-64	7	60	19.7	4.70	1.00	1.96	17.1	20.24, 0.00, 0.00	19.7	0.78
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-82	12	78	12.1	4.15	1.00	2.32	10.5	7.01, 0.00, 0.00	12.1	0.70
	83-91	9	70	7.9	5.58	1.00	3.15	4.2	17.90, 0.00, 0.00	7.9	0.54
	92-99	8	62	9.9	5.27	1.00	3.26	3.0	18.83, 0.00, 2.10	9.9	0.57

Summary of Optimal TLS Group Partition using 12 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 12 Chain Segments (overall rmsd_b=2.45 and residual=0.10)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-19	13	101	21.0	9.09	1.00	2.96	8.1	0.00, 6.82, 17.41	21.0	0.61
	20-29	10	71	9.4	7.60	1.00	2.41	2.7	0.00, 16.44, 0.00	9.4	0.35
	30-36	7	56	14.7	8.50	1.00	2.83	9.6	0.00, 29.75, 0.00	14.7	0.46
	37-42	6	50	26.0	7.11	1.00	3.38	16.6	13.47, 0.00, 0.00	26.0	0.73
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-57	8	62	21.6	10.19	1.00	2.69	-9.6	0.00, 3.56, 19.47	21.6	0.57
	58-64	7	60	19.7	4.70	1.00	1.96	17.1	20.24, 0.00, 0.00	19.7	0.78
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-82	12	78	12.1	4.15	1.00	2.32	10.5	7.01, 0.00, 0.00	12.1	0.70
	83-91	9	70	7.9	5.58	1.00	3.15	4.2	17.90, 0.00, 0.00	7.9	0.54
	92-99	8	62	9.9	5.27	1.00	3.26	3.0	18.83, 0.00, 2.10	9.9	0.57

Summary of Optimal TLS Group Partition using 13 Groups
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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=2.36 and residual=0.09)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-12	6	49	15.6	7.47	1.00	2.00	4.8	0.00, 6.02, 24.34	15.6	0.56
	13-21	9	70	24.6	7.35	1.00	2.84	7.0	20.87, 0.00, 7.19	24.6	0.71
	22-28	7	45	4.9	2.87	1.00	1.32	-1.0	0.00, 2.34, 5.59	4.9	0.51
	29-36	8	64	14.2	8.23	1.00	2.73	7.8	0.00, 30.49, 0.00	14.2	0.47
	37-42	6	50	26.0	7.11	1.00	3.38	16.6	13.47, 0.00, 0.00	26.0	0.73
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-57	8	62	21.6	10.19	1.00	2.69	-9.6	0.00, 3.56, 19.47	21.6	0.57
	58-64	7	60	19.7	4.70	1.00	1.96	17.1	20.24, 0.00, 0.00	19.7	0.78
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-82	12	78	12.1	4.15	1.00	2.32	10.5	7.01, 0.00, 0.00	12.1	0.70
	83-91	9	70	7.9	5.58	1.00	3.15	4.2	17.90, 0.00, 0.00	7.9	0.54
	92-99	8	62	9.9	5.27	1.00	3.26	3.0	18.83, 0.00, 2.10	9.9	0.57

Summary of Optimal TLS Group Partition using 14 Groups
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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=2.27 and residual=0.08)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-12	6	49	15.6	7.47	1.00	2.00	4.8	0.00, 6.02, 24.34	15.6	0.56
	13-21	9	70	24.6	7.35	1.00	2.84	7.0	20.87, 0.00, 7.19	24.6	0.71
	22-28	7	45	4.9	2.87	1.00	1.32	-1.0	0.00, 2.34, 5.59	4.9	0.51
	29-36	8	64	14.2	8.23	1.00	2.73	7.8	0.00, 30.49, 0.00	14.2	0.47
	37-42	6	50	26.0	7.11	1.00	3.38	16.6	13.47, 0.00, 0.00	26.0	0.73
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-57	8	62	21.6	10.19	1.00	2.69	-9.6	0.00, 3.56, 19.47	21.6	0.57
	58-64	7	60	19.7	4.70	1.00	1.96	17.1	20.24, 0.00, 0.00	19.7	0.78
	65-70	6	46	20.1	9.30	1.00	4.52	15.1	56.27, 0.00, 0.00	20.1	0.61
	71-82	12	78	12.1	4.15	1.00	2.32	10.5	7.01, 0.00, 0.00	12.1	0.70
	83-88	6	47	9.5	5.99	1.00	3.09	5.8	20.88, 0.00, 0.00	9.5	0.51
	89-94	6	44	8.2	4.67	1.00	2.33	7.5	0.00, 8.32, 0.00	8.2	0.51
	95-99	5	41	8.8	5.73	1.00	2.25	6.4	0.00, 59.05, 0.00	8.8	0.42

Summary of Optimal TLS Group Partition using 15 Groups
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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=2.23 and residual=0.08)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-12	6	49	15.6	7.47	1.00	2.00	4.8	0.00, 6.02, 24.34	15.6	0.56
	13-21	9	70	24.6	7.35	1.00	2.84	7.0	20.87, 0.00, 7.19	24.6	0.71
	22-28	7	45	4.9	2.87	1.00	1.32	-1.0	0.00, 2.34, 5.59	4.9	0.51
	29-36	8	64	14.2	8.23	1.00	2.73	7.8	0.00, 30.49, 0.00	14.2	0.47
	37-42	6	50	26.0	7.11	1.00	3.38	16.6	13.47, 0.00, 0.00	26.0	0.73
	43-49	7	49	30.3	5.48	1.00	2.22	21.5	0.00, 21.66, 10.02	30.3	0.83
	50-56	7	51	24.5	8.50	1.00	2.32	13.2	21.27, 0.00, 7.31	24.5	0.65
	57-60	4	40	16.1	6.49	1.00	2.74	14.0	36.77, 0.00, 0.00	16.1	0.66
	61-66	6	48	20.1	8.87	1.00	3.63	16.0	0.00, 31.89, 0.00	20.1	0.65
	67-72	6	42	16.8	7.29	1.00	2.51	13.8	0.00, 37.30, 0.00	16.8	0.64
	73-82	10	65	12.6	4.15	1.00	2.11	12.6	0.00, 0.00, 0.00	12.6	0.70
	83-88	6	47	9.5	5.99	1.00	3.09	5.8	20.88, 0.00, 0.00	9.5	0.51
	89-94	6	44	8.2	4.67	1.00	2.33	7.5	0.00, 8.32, 0.00	8.2	0.51
	95-99	5	41	8.8	5.73	1.00	2.25	6.4	0.00, 59.05, 0.00	8.8	0.42

Summary of Optimal TLS Group Partition using 16 Groups
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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=2.22 and residual=0.08)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-6	6	53	17.3	9.68	1.00	3.77	1.0	56.93, 0.00, 4.40	17.3	0.51
	7-12	6	49	15.6	7.47	1.00	2.00	4.8	0.00, 6.02, 24.34	15.6	0.56
	13-21	9	70	24.6	7.35	1.00	2.84	7.0	20.87, 0.00, 7.19	24.6	0.71
	22-27	6	40	4.4	2.63	1.00	1.34	3.4	0.00, 7.63, 0.00	4.4	0.53
	28-33	6	43	8.6	4.64	1.00	2.79	3.1	30.44, 8.84, 0.00	8.6	0.59
	34-38	5	42	22.6	5.38	1.00	3.71	21.6	6.12, 0.00, 0.00	22.6	0.82
	39-43	5	43	28.2	6.95	1.00	2.03	25.1	0.00, 22.00, 0.00	28.2	0.74
	44-49	6	40	30.2	5.17	1.00	2.18	23.3	34.79, 0.00, 4.43	30.2	0.84
	50-56	7	51	24.5	8.50	1.00	2.32	13.2	21.27, 0.00, 7.31	24.5	0.65
	57-60	4	40	16.1	6.49	1.00	2.74	14.0	36.77, 0.00, 0.00	16.1	0.66
	61-66	6	48	20.1	8.87	1.00	3.63	16.0	0.00, 31.89, 0.00	20.1	0.65
	67-72	6	42	16.8	7.29	1.00	2.51	13.8	0.00, 37.30, 0.00	16.8	0.64
	73-82	10	65	12.6	4.15	1.00	2.11	12.6	0.00, 0.00, 0.00	12.6	0.70
	83-88	6	47	9.5	5.99	1.00	3.09	5.8	20.88, 0.00, 0.00	9.5	0.51
	89-94	6	44	8.2	4.67	1.00	2.33	7.5	0.00, 8.32, 0.00	8.2	0.51
	95-99	5	41	8.8	5.73	1.00	2.25	6.4	0.00, 59.05, 0.00	8.8	0.42

26 Mar 2010

JobID: TLSMD7765_TeSfwMfV

TLSMD Version 1.4.1 Released 11 February 2010