Table 4. Observed Frequencies of Critical Residues for DNA Binding Found as Central Residues in Simulated Conformers of TBP.

WT Residue	TBP+WtDNA	TBP-WtDNA	TBP	TBP-GCDNA
Pro65	0.579	0.277	0.247	0.429
Leu67	0.786	0.621	0.552	0.57
Asn69	0.237	0.051	0.045	0.026
Val71	0.268	0.016	0.015	0.015
Leu76	0.842	0.911	0.81	0.689
Leu80	0.897	0.969	0.861	0.728
Leu82	0.435	0.286	0.255	0.161
Lys97	0.001	0	0	0
Arg98	0.026	0.034	0.03	0
Phe99	0.233	0.294	0.261	0.098
Ala100	0	0.044	0.039	0.003
Ile103	0.045	0.022	0.019	0.037
Arg105	0.102	0.013	0.011	0.02
Pro109	0.075	0.044	0.04	0.057
Lys110	0.029	0.017	0.015	0.034
Thr111	0.279	0.124	0.11	0.208
Thr112	0.433	0.551	0.49	0.287
Ala113	0.049	0.029	0.025	0.098
Leu114	0.578	0.652	0.579	0.21
Ile115	0.35	0.551	0.49	0.422
Phe116	0.184	0.244	0.217	0.389
Ser118	0.001	0	0	0
Lys120	0.344	0.496	0.441	0.421
Met121	0.326	0.089	0.079	0.128
Val122	0.665	0.961	0.854	0.569
Thr124	0.11	0.042	0.037	0
Gly125	0.025	0.032	0.029	0.01
Lys127	0.338	0.273	0.243	0.274
Ser136	0.221	0.122	0.109	0.103
Arg141	0.014	0.001	0.001	0
Ile143	0.168	0.132	0.117	0.075
Phe148	0.164	0.071	0.063	0.078
Lys156	0.213	0.156	0.139	0.223
Asn159	0.323	0.343	0.305	0.287
Val161	0.247	0.221	0.197	0.141
Leu172	0.897	0.998	0.887	0.758
Leu175	0.958	1.007	0.895	0.757
Leu189	0	0.033	0.029	0
Phe190	0.046	0.03	0.027	0
Pro191	0.001	0	0	0
Leu193	0.479	0.497	0.442	0.336
Ile194	0.016	0.016	0.015	0.002
Arg196	0.045	0.035	0.031	0.031
Lys201	0.003	0.003	0.002	0.082
Val203	0.063	0.023	0.02	0.048
Leu204	0.087	0.053	0.048	0.061
Leu205	0.071	0.033	0.03	0.023
Phe207	0.054	0.001	0.001	0.002
Lys211	0.049	0	0	0
Val213	0.093	0	0	0
Leu214	0.453	0.336	0.299	0.245
Thr215	0.013	0	0	0
Lys218	0.572	0.644	0.572	0.477

The observed frequencies of DNA-binding null mutant positions (WT residue) for each of the 4 molecular simulations, including: a) TBP+WtDNA, b) TBP-WtDNA, c) TBP and d) TBP-GCDNA. The frequencies were obtained by normalizing the number of times any of the residues in this table was detected as central in all of the 63,000 conformations analyzed.