FMO DATABASE

FMODB ID: 4Q53N

Calculation Name: 1NAV-A-Xray547

Preferred Name: Thyroid hormone receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: {3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid | sulfate ion

Ligand 3-letter code: IH5 | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NAV

Chain ID: A

ChEMBL ID: CHEMBL1860

UniProt ID: P10827

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3608021.169245
FMO2-HF: Nuclear repulsion	3500823.914551
FMO2-HF: Total energy	-107197.254694
FMO2-MP2: Total energy	-107502.252798

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:146:HIS)

Summations of interaction energy for fragment #1(A:146:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-59.238	-56.663	0.013	-0.97	-1.618	-0.004

Interaction energy analysis for fragmet #1(A:146:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.938

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	148	GLU	-1	-0.908	-0.937	3.183	-41.162	-38.724	0.014	-0.964	-1.488	-0.004
4	A	149	GLU	-1	-0.830	-0.923	5.089	-24.437	-24.300	-0.001	-0.006	-0.130	0.000
5	A	150	MET	0	-0.023	0.005	6.750	4.127	4.127	0.000	0.000	0.000	0.000
6	A	151	ILE	0	0.021	0.015	5.149	2.743	2.743	0.000	0.000	0.000	0.000
7	A	152	ARG	1	0.888	0.953	8.979	26.310	26.310	0.000	0.000	0.000	0.000
8	A	153	SER	0	-0.029	-0.030	10.915	2.307	2.307	0.000	0.000	0.000	0.000
9	A	154	LEU	0	0.004	0.001	11.104	1.476	1.476	0.000	0.000	0.000	0.000
10	A	155	GLN	0	-0.084	-0.043	11.879	1.856	1.856	0.000	0.000	0.000	0.000
11	A	156	GLN	0	0.020	0.009	14.838	1.123	1.123	0.000	0.000	0.000	0.000
12	A	157	ARG	1	0.856	0.927	13.869	18.678	18.678	0.000	0.000	0.000	0.000
13	A	158	PRO	0	-0.006	-0.001	20.594	0.470	0.470	0.000	0.000	0.000	0.000
14	A	159	GLU	-1	-0.756	-0.874	24.045	-11.996	-11.996	0.000	0.000	0.000	0.000
15	A	160	PRO	0	-0.032	-0.018	26.619	0.048	0.048	0.000	0.000	0.000	0.000
16	A	161	THR	0	0.028	-0.003	29.351	0.309	0.309	0.000	0.000	0.000	0.000
17	A	162	PRO	0	-0.063	-0.046	32.077	0.055	0.055	0.000	0.000	0.000	0.000
18	A	163	GLU	-1	-0.908	-0.943	34.836	-8.445	-8.445	0.000	0.000	0.000	0.000
19	A	164	GLU	-1	-0.717	-0.840	29.141	-10.643	-10.643	0.000	0.000	0.000	0.000
20	A	165	TRP	0	-0.027	-0.028	30.769	0.067	0.067	0.000	0.000	0.000	0.000
21	A	166	ASP	-1	-0.893	-0.939	34.478	-7.951	-7.951	0.000	0.000	0.000	0.000
22	A	167	LEU	0	-0.003	0.007	33.857	0.125	0.125	0.000	0.000	0.000	0.000
23	A	168	ILE	0	-0.002	0.006	30.134	0.045	0.045	0.000	0.000	0.000	0.000
24	A	169	HIS	1	0.841	0.935	34.071	8.606	8.606	0.000	0.000	0.000	0.000
25	A	170	ILE	0	0.037	0.019	37.419	0.091	0.091	0.000	0.000	0.000	0.000
26	A	171	ALA	0	0.048	0.028	34.975	0.127	0.127	0.000	0.000	0.000	0.000
27	A	172	THR	0	-0.005	-0.009	34.957	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	173	GLU	-1	-0.822	-0.910	36.687	-7.765	-7.765	0.000	0.000	0.000	0.000
29	A	174	ALA	0	-0.004	0.034	39.387	0.210	0.210	0.000	0.000	0.000	0.000
30	A	175	HIS	0	0.047	0.049	35.435	0.258	0.258	0.000	0.000	0.000	0.000
31	A	176	ARG	1	0.792	0.876	36.019	8.498	8.498	0.000	0.000	0.000	0.000
32	A	177	SER	0	-0.065	-0.056	40.478	0.181	0.181	0.000	0.000	0.000	0.000
33	A	178	THR	0	-0.021	-0.018	41.547	0.115	0.115	0.000	0.000	0.000	0.000
34	A	179	ASN	0	-0.082	-0.044	39.533	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	180	ALA	0	0.036	0.037	41.867	0.131	0.131	0.000	0.000	0.000	0.000
36	A	181	GLN	0	0.051	0.017	37.702	0.039	0.039	0.000	0.000	0.000	0.000
37	A	182	GLY	0	0.044	0.007	38.341	0.119	0.119	0.000	0.000	0.000	0.000
38	A	183	SER	0	-0.004	0.011	38.436	0.038	0.038	0.000	0.000	0.000	0.000
39	A	184	HIS	0	0.009	-0.001	39.865	0.172	0.172	0.000	0.000	0.000	0.000
40	A	185	TRP	0	0.018	0.007	41.681	0.184	0.184	0.000	0.000	0.000	0.000
41	A	186	LYS	1	0.817	0.898	35.974	8.671	8.671	0.000	0.000	0.000	0.000
42	A	187	GLN	0	-0.003	0.005	41.277	0.126	0.126	0.000	0.000	0.000	0.000
43	A	188	ARG	1	0.807	0.887	44.380	6.857	6.857	0.000	0.000	0.000	0.000
44	A	189	ARG	1	0.813	0.934	39.178	8.011	8.011	0.000	0.000	0.000	0.000
45	A	190	LYS	1	0.909	0.966	45.488	6.502	6.502	0.000	0.000	0.000	0.000
46	A	191	PHE	0	0.001	-0.012	41.753	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	192	LEU	0	0.010	0.010	45.512	0.169	0.169	0.000	0.000	0.000	0.000
48	A	193	PRO	0	0.005	0.008	47.030	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	194	ASP	-1	-0.917	-0.957	45.801	-6.873	-6.873	0.000	0.000	0.000	0.000
50	A	195	ASP	-1	-0.942	-0.977	47.903	-6.155	-6.155	0.000	0.000	0.000	0.000
51	A	196	ILE	0	0.022	0.026	49.147	0.001	0.001	0.000	0.000	0.000	0.000
52	A	197	GLY	0	0.087	0.038	47.393	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	198	GLN	0	-0.057	-0.017	45.153	-0.211	-0.211	0.000	0.000	0.000	0.000
54	A	199	SER	0	-0.101	-0.076	44.436	-0.164	-0.164	0.000	0.000	0.000	0.000
55	A	200	PRO	0	0.043	0.049	44.097	0.134	0.134	0.000	0.000	0.000	0.000
56	A	201	ILE	0	-0.009	-0.010	47.191	0.070	0.070	0.000	0.000	0.000	0.000
57	A	202	VAL	0	0.026	0.008	46.403	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	203	SER	0	0.039	0.015	44.208	0.056	0.056	0.000	0.000	0.000	0.000
59	A	204	MET	0	-0.102	-0.064	46.327	0.024	0.024	0.000	0.000	0.000	0.000
60	A	205	PRO	0	-0.029	-0.011	49.770	0.070	0.070	0.000	0.000	0.000	0.000
61	A	206	ASP	-1	-0.759	-0.869	49.293	-6.350	-6.350	0.000	0.000	0.000	0.000
62	A	207	GLY	0	-0.064	-0.043	45.624	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	208	ASP	-1	-0.854	-0.874	43.423	-7.576	-7.576	0.000	0.000	0.000	0.000
64	A	209	LYS	1	0.744	0.870	45.691	6.392	6.392	0.000	0.000	0.000	0.000
65	A	210	VAL	0	-0.020	-0.007	46.517	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	211	ASP	-1	-0.849	-0.928	47.969	-6.253	-6.253	0.000	0.000	0.000	0.000
67	A	212	LEU	0	0.035	-0.016	49.683	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	213	GLU	-1	-0.956	-0.957	52.212	-5.853	-5.853	0.000	0.000	0.000	0.000
69	A	214	ALA	0	0.034	-0.008	46.995	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	215	PHE	0	-0.003	-0.005	47.364	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	216	SER	0	0.001	0.016	49.009	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	217	GLU	-1	-0.859	-0.918	49.119	-6.057	-6.057	0.000	0.000	0.000	0.000
73	A	218	PHE	0	-0.039	-0.016	43.924	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	219	THR	0	-0.029	-0.024	47.250	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	220	LYS	1	0.825	0.896	49.400	6.020	6.020	0.000	0.000	0.000	0.000
76	A	221	ILE	0	-0.036	-0.013	44.892	0.009	0.009	0.000	0.000	0.000	0.000
77	A	222	ILE	0	-0.005	-0.001	43.487	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	223	THR	0	0.057	0.040	46.295	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	224	PRO	0	0.008	0.002	47.656	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	225	ALA	0	-0.068	-0.027	42.667	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	226	ILE	0	0.108	0.035	43.312	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	227	THR	0	-0.045	-0.020	44.595	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	228	ARG	1	0.862	0.931	43.036	7.039	7.039	0.000	0.000	0.000	0.000
84	A	229	VAL	0	-0.004	0.002	39.565	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	230	VAL	0	0.041	0.021	41.949	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	231	ASP	-1	-0.878	-0.948	44.811	-6.582	-6.582	0.000	0.000	0.000	0.000
87	A	232	PHE	0	-0.065	-0.026	35.937	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	233	ALA	0	0.062	0.022	40.812	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	234	LYS	1	0.875	0.929	41.777	6.477	6.477	0.000	0.000	0.000	0.000
90	A	235	LYS	1	0.845	0.941	42.811	7.103	7.103	0.000	0.000	0.000	0.000
91	A	236	LEU	0	0.022	0.021	37.165	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	237	PRO	0	0.011	-0.001	40.963	0.083	0.083	0.000	0.000	0.000	0.000
93	A	238	MET	0	0.002	0.020	36.540	0.075	0.075	0.000	0.000	0.000	0.000
94	A	239	PHE	0	0.046	0.035	40.730	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	240	SER	0	0.005	-0.023	42.440	0.159	0.159	0.000	0.000	0.000	0.000
96	A	241	GLU	-1	-0.940	-0.935	44.997	-6.865	-6.865	0.000	0.000	0.000	0.000
97	A	242	LEU	0	-0.058	-0.007	41.482	0.028	0.028	0.000	0.000	0.000	0.000
98	A	243	PRO	0	0.015	0.000	46.098	0.139	0.139	0.000	0.000	0.000	0.000
99	A	244	CYS	0	0.004	0.000	47.401	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	245	GLU	-1	-0.898	-0.951	48.096	-6.306	-6.306	0.000	0.000	0.000	0.000
101	A	246	ASP	-1	-0.678	-0.837	43.533	-7.207	-7.207	0.000	0.000	0.000	0.000
102	A	247	GLN	0	-0.062	-0.039	43.400	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	248	ILE	0	0.013	0.001	44.071	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	249	ILE	0	-0.015	-0.001	41.330	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	250	LEU	0	-0.004	-0.001	38.055	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	251	LEU	0	-0.014	-0.006	39.543	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	252	LYS	1	0.820	0.905	40.904	6.633	6.633	0.000	0.000	0.000	0.000
108	A	253	GLY	0	-0.042	-0.028	38.261	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	254	CYS	0	-0.086	-0.012	35.828	-0.219	-0.219	0.000	0.000	0.000	0.000
110	A	255	CYS	0	0.005	0.008	36.724	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	256	MET	0	0.013	0.020	36.655	0.050	0.050	0.000	0.000	0.000	0.000
112	A	257	GLU	-1	-0.829	-0.912	32.540	-9.052	-9.052	0.000	0.000	0.000	0.000
113	A	258	ILE	0	0.010	0.001	33.837	-0.199	-0.199	0.000	0.000	0.000	0.000
114	A	259	MET	0	-0.024	-0.011	35.724	0.030	0.030	0.000	0.000	0.000	0.000
115	A	260	SER	0	-0.001	-0.013	33.770	0.013	0.013	0.000	0.000	0.000	0.000
116	A	261	LEU	0	-0.016	0.001	29.576	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	262	ARG	1	0.777	0.859	32.650	8.042	8.042	0.000	0.000	0.000	0.000
118	A	263	ALA	0	-0.007	-0.004	35.600	0.046	0.046	0.000	0.000	0.000	0.000
119	A	264	ALA	0	-0.002	0.001	30.541	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	265	VAL	0	-0.035	-0.028	29.943	-0.223	-0.223	0.000	0.000	0.000	0.000
121	A	266	ARG	1	0.793	0.924	32.209	8.225	8.225	0.000	0.000	0.000	0.000
122	A	267	TYR	0	-0.030	-0.044	30.543	0.146	0.146	0.000	0.000	0.000	0.000
123	A	268	ASP	-1	-0.794	-0.863	33.530	-8.719	-8.719	0.000	0.000	0.000	0.000
124	A	269	PRO	0	0.001	-0.016	30.238	0.126	0.126	0.000	0.000	0.000	0.000
125	A	270	GLU	-1	-0.929	-0.937	32.604	-8.589	-8.589	0.000	0.000	0.000	0.000
126	A	271	SER	0	-0.018	-0.026	35.266	0.163	0.163	0.000	0.000	0.000	0.000
127	A	272	ASP	-1	-0.779	-0.861	33.861	-9.235	-9.235	0.000	0.000	0.000	0.000
128	A	273	THR	0	0.009	0.000	35.529	0.229	0.229	0.000	0.000	0.000	0.000
129	A	274	LEU	0	0.030	0.033	33.882	-0.213	-0.213	0.000	0.000	0.000	0.000
130	A	275	THR	0	-0.035	-0.020	37.431	0.299	0.299	0.000	0.000	0.000	0.000
131	A	276	LEU	0	0.049	0.029	39.347	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	277	SER	0	0.031	0.005	41.634	0.122	0.122	0.000	0.000	0.000	0.000
133	A	278	GLY	0	-0.036	-0.006	41.476	0.096	0.096	0.000	0.000	0.000	0.000
134	A	279	GLU	-1	-0.846	-0.967	42.516	-6.767	-6.767	0.000	0.000	0.000	0.000
135	A	280	MET	0	0.037	0.034	44.742	0.096	0.096	0.000	0.000	0.000	0.000
136	A	281	ALA	0	-0.016	-0.005	41.872	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	282	VAL	0	0.005	0.003	39.955	0.166	0.166	0.000	0.000	0.000	0.000
138	A	283	LYS	1	0.922	0.951	38.345	7.817	7.817	0.000	0.000	0.000	0.000
139	A	284	ARG	1	0.824	0.897	34.535	8.742	8.742	0.000	0.000	0.000	0.000
140	A	285	GLU	-1	-0.801	-0.900	38.108	-8.224	-8.224	0.000	0.000	0.000	0.000
141	A	286	GLN	0	0.080	0.037	41.016	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	287	LEU	0	-0.001	-0.008	38.040	0.087	0.087	0.000	0.000	0.000	0.000
143	A	288	LYS	1	0.795	0.890	36.706	8.461	8.461	0.000	0.000	0.000	0.000
144	A	289	ASN	0	0.018	-0.007	40.960	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	290	GLY	0	0.027	0.021	44.647	0.134	0.134	0.000	0.000	0.000	0.000
146	A	291	GLY	0	0.038	0.022	44.440	0.061	0.061	0.000	0.000	0.000	0.000
147	A	292	LEU	0	0.016	0.006	38.441	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	293	GLY	0	0.067	0.035	39.024	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	294	VAL	0	-0.023	-0.030	33.443	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	295	VAL	0	0.027	0.007	34.367	-0.313	-0.313	0.000	0.000	0.000	0.000
151	A	296	SER	0	-0.036	-0.013	34.899	-0.195	-0.195	0.000	0.000	0.000	0.000
152	A	297	ASP	-1	-0.788	-0.877	32.840	-9.058	-9.058	0.000	0.000	0.000	0.000
153	A	298	ALA	0	0.050	0.030	30.346	-0.270	-0.270	0.000	0.000	0.000	0.000
154	A	299	ILE	0	0.034	0.017	30.198	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	300	PHE	0	-0.045	-0.016	31.736	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	301	GLU	-1	-1.002	-0.982	26.010	-11.963	-11.963	0.000	0.000	0.000	0.000
157	A	302	LEU	0	0.012	0.012	26.309	-0.449	-0.449	0.000	0.000	0.000	0.000
158	A	303	GLY	0	0.068	0.032	27.293	-0.334	-0.334	0.000	0.000	0.000	0.000
159	A	304	LYS	1	0.821	0.912	27.195	9.844	9.844	0.000	0.000	0.000	0.000
160	A	305	SER	0	-0.081	-0.046	23.029	-0.496	-0.496	0.000	0.000	0.000	0.000
161	A	306	LEU	0	0.017	-0.016	23.804	-0.508	-0.508	0.000	0.000	0.000	0.000
162	A	307	SER	0	-0.004	-0.001	25.940	0.080	0.080	0.000	0.000	0.000	0.000
163	A	308	ALA	0	-0.017	-0.003	21.211	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	309	PHE	0	-0.056	-0.028	20.129	-0.471	-0.471	0.000	0.000	0.000	0.000
165	A	310	ASN	0	-0.051	-0.031	23.127	0.267	0.267	0.000	0.000	0.000	0.000
166	A	311	LEU	0	0.028	0.025	24.522	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	312	ASP	-1	-0.756	-0.863	27.507	-10.174	-10.174	0.000	0.000	0.000	0.000
168	A	313	ASP	-1	-0.803	-0.903	30.622	-8.756	-8.756	0.000	0.000	0.000	0.000
169	A	314	THR	0	0.009	-0.006	30.611	0.119	0.119	0.000	0.000	0.000	0.000
170	A	315	GLU	-1	-0.747	-0.863	24.826	-12.398	-12.398	0.000	0.000	0.000	0.000
171	A	316	VAL	0	-0.015	0.002	28.813	-0.114	-0.114	0.000	0.000	0.000	0.000
172	A	317	ALA	0	-0.008	-0.001	31.045	0.076	0.076	0.000	0.000	0.000	0.000
173	A	318	LEU	0	-0.003	-0.005	29.424	0.147	0.147	0.000	0.000	0.000	0.000
174	A	319	LEU	0	0.016	0.013	26.551	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	320	GLN	0	0.004	-0.007	29.570	0.103	0.103	0.000	0.000	0.000	0.000
176	A	321	ALA	0	0.002	0.003	32.963	0.190	0.190	0.000	0.000	0.000	0.000
177	A	322	VAL	0	0.004	0.002	27.558	0.084	0.084	0.000	0.000	0.000	0.000
178	A	323	LEU	0	-0.042	-0.010	30.131	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	324	LEU	0	-0.002	0.002	32.510	0.151	0.151	0.000	0.000	0.000	0.000
180	A	325	MET	0	-0.065	-0.020	34.288	0.272	0.272	0.000	0.000	0.000	0.000
181	A	326	SER	0	-0.013	-0.015	33.017	-0.339	-0.339	0.000	0.000	0.000	0.000
182	A	327	THR	0	-0.019	-0.045	34.027	0.230	0.230	0.000	0.000	0.000	0.000
183	A	328	ASP	-1	-0.880	-0.932	31.657	-9.683	-9.683	0.000	0.000	0.000	0.000
184	A	329	ARG	1	0.849	0.943	34.821	7.785	7.785	0.000	0.000	0.000	0.000
185	A	330	SER	0	0.007	-0.003	38.623	0.041	0.041	0.000	0.000	0.000	0.000
186	A	331	GLY	0	0.009	-0.010	41.551	0.050	0.050	0.000	0.000	0.000	0.000
187	A	332	LEU	0	-0.022	0.009	39.107	0.131	0.131	0.000	0.000	0.000	0.000
188	A	333	LEU	0	-0.023	-0.014	43.203	0.008	0.008	0.000	0.000	0.000	0.000
189	A	334	CYS	0	-0.083	-0.046	43.355	0.011	0.011	0.000	0.000	0.000	0.000
190	A	335	VAL	0	0.027	0.010	37.932	-0.168	-0.168	0.000	0.000	0.000	0.000
191	A	336	ASP	-1	-0.865	-0.933	38.073	-8.087	-8.087	0.000	0.000	0.000	0.000
192	A	337	LYS	1	0.791	0.880	37.933	6.990	6.990	0.000	0.000	0.000	0.000
193	A	338	ILE	0	0.003	0.007	36.460	-0.126	-0.126	0.000	0.000	0.000	0.000
194	A	339	GLU	-1	-0.828	-0.892	32.133	-9.713	-9.713	0.000	0.000	0.000	0.000
195	A	340	LYS	1	0.817	0.876	33.236	8.930	8.930	0.000	0.000	0.000	0.000
196	A	341	SER	0	0.012	-0.022	34.314	-0.148	-0.148	0.000	0.000	0.000	0.000
197	A	342	GLN	0	0.025	0.014	30.096	-0.276	-0.276	0.000	0.000	0.000	0.000
198	A	343	GLU	-1	-0.853	-0.909	29.310	-10.076	-10.076	0.000	0.000	0.000	0.000
199	A	344	ALA	0	0.006	0.007	29.395	-0.326	-0.326	0.000	0.000	0.000	0.000
200	A	345	TYR	0	0.004	-0.015	30.843	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	346	LEU	0	0.018	0.001	24.962	-0.346	-0.346	0.000	0.000	0.000	0.000
202	A	347	LEU	0	-0.025	0.003	25.147	-0.520	-0.520	0.000	0.000	0.000	0.000
203	A	348	ALA	0	0.031	0.013	26.502	-0.267	-0.267	0.000	0.000	0.000	0.000
204	A	349	PHE	0	-0.012	-0.010	26.034	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	350	GLU	-1	-0.872	-0.929	20.660	-14.764	-14.764	0.000	0.000	0.000	0.000
206	A	351	HIS	1	0.831	0.892	22.934	11.395	11.395	0.000	0.000	0.000	0.000
207	A	352	TYR	0	-0.038	-0.041	25.161	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	353	VAL	0	-0.023	-0.009	20.519	-0.147	-0.147	0.000	0.000	0.000	0.000
209	A	354	ASN	0	-0.075	-0.045	19.807	-1.207	-1.207	0.000	0.000	0.000	0.000
210	A	355	HIS	0	-0.083	-0.041	22.032	0.024	0.024	0.000	0.000	0.000	0.000
211	A	356	ARG	1	0.812	0.884	24.495	11.365	11.365	0.000	0.000	0.000	0.000
212	A	357	LYS	1	0.805	0.924	20.480	12.593	12.593	0.000	0.000	0.000	0.000
213	A	358	HIS	1	0.843	0.917	19.644	13.246	13.246	0.000	0.000	0.000	0.000
214	A	359	ASN	0	0.025	0.002	17.198	-1.065	-1.065	0.000	0.000	0.000	0.000
215	A	360	ILE	0	-0.017	0.010	15.444	-1.207	-1.207	0.000	0.000	0.000	0.000
216	A	361	PRO	0	0.029	0.007	10.267	0.013	0.013	0.000	0.000	0.000	0.000
217	A	362	HIS	0	0.005	-0.002	7.616	3.018	3.018	0.000	0.000	0.000	0.000
218	A	363	PHE	0	0.020	0.012	13.065	0.501	0.501	0.000	0.000	0.000	0.000
219	A	364	TRP	0	0.053	0.025	16.860	0.317	0.317	0.000	0.000	0.000	0.000
220	A	365	PRO	0	0.025	0.002	13.822	0.431	0.431	0.000	0.000	0.000	0.000
221	A	366	LYS	1	0.873	0.932	12.950	21.539	21.539	0.000	0.000	0.000	0.000
222	A	367	LEU	0	0.006	0.008	17.943	0.609	0.609	0.000	0.000	0.000	0.000
223	A	368	LEU	0	0.034	0.014	19.907	0.594	0.594	0.000	0.000	0.000	0.000
224	A	369	MET	0	-0.015	0.007	18.091	0.654	0.654	0.000	0.000	0.000	0.000
225	A	370	LYS	1	0.857	0.931	21.286	13.919	13.919	0.000	0.000	0.000	0.000
226	A	371	VAL	0	0.027	0.014	24.350	0.541	0.541	0.000	0.000	0.000	0.000
227	A	372	THR	0	-0.006	-0.005	22.696	0.498	0.498	0.000	0.000	0.000	0.000
228	A	373	ASP	-1	-0.834	-0.922	23.994	-12.595	-12.595	0.000	0.000	0.000	0.000
229	A	374	LEU	0	-0.042	-0.019	26.618	0.449	0.449	0.000	0.000	0.000	0.000
230	A	375	ARG	1	0.884	0.927	28.484	10.388	10.388	0.000	0.000	0.000	0.000
231	A	376	MET	0	-0.039	-0.010	27.605	0.318	0.318	0.000	0.000	0.000	0.000
232	A	377	ILE	0	-0.026	-0.011	30.313	0.323	0.323	0.000	0.000	0.000	0.000
233	A	378	GLY	0	0.011	0.010	32.858	0.314	0.314	0.000	0.000	0.000	0.000
234	A	379	ALA	0	0.011	-0.001	33.477	0.284	0.284	0.000	0.000	0.000	0.000
235	A	380	CYS	0	-0.033	-0.018	34.232	0.233	0.233	0.000	0.000	0.000	0.000
236	A	381	HIS	0	0.001	-0.004	36.132	0.167	0.167	0.000	0.000	0.000	0.000
237	A	382	ALA	0	0.031	0.027	38.635	0.230	0.230	0.000	0.000	0.000	0.000
238	A	383	SER	0	0.010	0.002	39.211	0.210	0.210	0.000	0.000	0.000	0.000
239	A	384	ARG	1	0.709	0.810	39.235	7.760	7.760	0.000	0.000	0.000	0.000
240	A	385	PHE	0	0.005	0.010	42.075	0.180	0.180	0.000	0.000	0.000	0.000
241	A	386	LEU	0	0.011	0.004	43.800	0.190	0.190	0.000	0.000	0.000	0.000
242	A	387	HIS	0	-0.041	-0.023	44.604	0.147	0.147	0.000	0.000	0.000	0.000
243	A	388	MET	0	-0.008	-0.015	43.272	0.163	0.163	0.000	0.000	0.000	0.000
244	A	389	LYS	1	0.842	0.919	47.860	6.303	6.303	0.000	0.000	0.000	0.000
245	A	390	VAL	0	-0.064	-0.012	49.864	0.147	0.147	0.000	0.000	0.000	0.000
246	A	391	GLU	-1	-0.794	-0.884	48.661	-6.276	-6.276	0.000	0.000	0.000	0.000
247	A	392	CYS	0	-0.069	-0.028	49.950	0.070	0.070	0.000	0.000	0.000	0.000
248	A	393	PRO	0	0.012	0.008	52.871	0.028	0.028	0.000	0.000	0.000	0.000
249	A	394	THR	0	0.039	0.015	54.963	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	395	GLU	-1	-0.919	-0.971	55.864	-5.449	-5.449	0.000	0.000	0.000	0.000
251	A	396	LEU	0	-0.036	-0.010	53.521	0.014	0.014	0.000	0.000	0.000	0.000
252	A	397	PHE	0	-0.017	-0.003	48.833	-0.169	-0.169	0.000	0.000	0.000	0.000
253	A	398	PRO	0	-0.028	-0.010	50.954	0.095	0.095	0.000	0.000	0.000	0.000
254	A	399	PRO	0	0.046	0.010	52.069	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	400	LEU	0	0.037	0.020	48.364	-0.068	-0.068	0.000	0.000	0.000	0.000
256	A	401	PHE	0	-0.027	-0.025	44.796	-0.164	-0.164	0.000	0.000	0.000	0.000
257	A	402	LEU	0	0.005	0.016	47.708	-0.119	-0.119	0.000	0.000	0.000	0.000
258	A	403	GLU	-1	-0.929	-0.969	48.804	-6.165	-6.165	0.000	0.000	0.000	0.000
259	A	404	VAL	0	-0.041	-0.033	43.535	-0.083	-0.083	0.000	0.000	0.000	0.000
260	A	405	PHE	0	-0.023	-0.028	40.712	-0.233	-0.233	0.000	0.000	0.000	0.000
261	A	406	GLU	-1	-0.801	-0.888	45.002	-6.217	-6.217	0.000	0.000	0.000	0.000
262	A	407	ASP	-1	-0.970	-0.984	46.952	-6.409	-6.409	0.000	0.000	0.000	0.000
263	A	408	GLN	-1	-0.877	-0.922	41.854	-7.147	-7.147	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:146:HIS)