FMO DATABASE

FMODB ID: 55JQZ

Calculation Name: 1XPC-A-Xray547

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2r)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

Ligand 3-letter code: AIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XPC

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2025-10-05

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3224758.092035
FMO2-HF: Nuclear repulsion	3124100.526815
FMO2-HF: Total energy	-100657.565221
FMO2-MP2: Total energy	-100941.425892

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:307:ALA)

Summations of interaction energy for fragment #1(A:307:ALA)

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.
-164.037	-155.725	10.118	-7.646	-10.779	-0.076

Interaction energy analysis for fragmet #1(A:307:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.931

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	309	SER	0	0.008	0.007	3.828	8.888	11.139	-0.024	-1.068	-1.159	-0.003
4	A	310	LEU	0	-0.014	0.016	2.697	2.927	4.143	0.681	-0.514	-1.382	-0.005
5	A	311	THR	0	0.029	0.005	4.814	-0.285	-0.312	-0.001	-0.007	0.036	0.000
9	A	315	MET	0	-0.007	0.011	2.320	-1.590	-1.897	2.313	-0.614	-1.392	-0.004
59	A	365	PRO	0	-0.013	-0.030	2.153	-5.328	-5.436	2.193	-0.823	-1.262	-0.005
60	A	366	GLY	0	-0.030	-0.014	2.569	-24.594	-20.621	1.060	-2.795	-2.236	-0.034
61	A	367	PHE	0	0.031	0.024	3.249	6.197	6.356	0.028	-0.050	-0.136	-0.001
63	A	369	ASP	-1	-0.944	-0.964	4.473	-54.491	-54.404	-0.001	-0.012	-0.074	0.000
168	A	474	HIS	0	-0.079	-0.045	3.824	-3.617	-3.471	0.000	-0.043	-0.104	0.000
172	A	478	VAL	0	-0.057	-0.023	1.874	-16.065	-16.054	3.694	-1.481	-2.224	-0.023
173	A	479	LEU	0	-0.008	-0.005	4.211	2.065	2.215	-0.001	-0.026	-0.123	0.000
175	A	481	LYS	1	0.846	0.938	3.023	50.818	51.463	0.177	-0.207	-0.614	-0.001
176	A	482	ILE	0	-0.008	-0.001	4.708	3.321	3.437	-0.001	-0.006	-0.109	0.000
6	A	312	ALA	0	0.092	0.050	6.026	-2.435	-2.435	0.000	0.000	0.000	0.000
7	A	313	ASP	-1	-0.805	-0.907	7.781	-21.256	-21.256	0.000	0.000	0.000	0.000
8	A	314	GLN	0	-0.002	0.002	6.658	-1.854	-1.854	0.000	0.000	0.000	0.000
10	A	316	VAL	0	0.004	-0.005	5.480	1.449	1.449	0.000	0.000	0.000	0.000
11	A	317	SER	0	-0.033	-0.019	9.248	1.466	1.466	0.000	0.000	0.000	0.000
12	A	318	ALA	0	-0.004	-0.001	6.487	0.810	0.810	0.000	0.000	0.000	0.000
13	A	319	LEU	0	-0.017	-0.012	6.884	0.272	0.272	0.000	0.000	0.000	0.000
14	A	320	LEU	0	-0.013	-0.008	9.496	1.753	1.753	0.000	0.000	0.000	0.000
15	A	321	ASP	-1	-0.872	-0.935	11.915	-20.390	-20.390	0.000	0.000	0.000	0.000
16	A	322	ALA	0	-0.052	-0.027	10.697	0.833	0.833	0.000	0.000	0.000	0.000
17	A	323	GLU	-1	-0.805	-0.877	12.724	-18.878	-18.878	0.000	0.000	0.000	0.000
18	A	324	PRO	0	-0.030	-0.003	15.352	0.552	0.552	0.000	0.000	0.000	0.000
19	A	325	PRO	0	-0.016	-0.004	18.163	0.392	0.392	0.000	0.000	0.000	0.000
20	A	326	ILE	0	0.008	-0.005	21.816	0.088	0.088	0.000	0.000	0.000	0.000
21	A	327	LEU	0	-0.021	0.001	24.191	0.476	0.476	0.000	0.000	0.000	0.000
22	A	328	TYR	0	0.040	0.012	26.629	0.302	0.302	0.000	0.000	0.000	0.000
23	A	329	SER	0	0.008	0.002	30.424	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	330	GLU	-1	-0.855	-0.925	32.260	-9.402	-9.402	0.000	0.000	0.000	0.000
25	A	331	TYR	0	-0.082	-0.058	35.058	0.229	0.229	0.000	0.000	0.000	0.000
26	A	332	ASP	-1	-0.755	-0.840	38.465	-7.310	-7.310	0.000	0.000	0.000	0.000
27	A	333	PRO	0	-0.008	-0.008	39.629	0.114	0.114	0.000	0.000	0.000	0.000
28	A	334	THR	0	-0.075	-0.057	41.955	0.179	0.179	0.000	0.000	0.000	0.000
29	A	335	ARG	1	0.854	0.916	43.666	7.268	7.268	0.000	0.000	0.000	0.000
30	A	336	PRO	0	0.014	0.011	44.981	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	337	PHE	0	0.036	0.000	38.318	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	338	SER	0	-0.033	-0.022	43.553	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	339	GLU	-1	-0.937	-0.956	45.842	-6.562	-6.562	0.000	0.000	0.000	0.000
34	A	340	ALA	0	-0.006	0.009	40.277	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	341	SER	0	-0.010	-0.011	40.045	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	342	MET	0	0.057	0.036	36.361	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	343	MET	0	0.060	0.026	34.001	-0.284	-0.284	0.000	0.000	0.000	0.000
38	A	344	GLY	0	-0.032	-0.005	34.738	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	345	LEU	0	0.003	0.012	34.518	-0.214	-0.214	0.000	0.000	0.000	0.000
40	A	346	LEU	0	-0.003	-0.003	31.111	-0.274	-0.274	0.000	0.000	0.000	0.000
41	A	347	THR	0	0.017	0.003	30.000	-0.389	-0.389	0.000	0.000	0.000	0.000
42	A	348	ASN	0	-0.009	-0.022	29.867	-0.361	-0.361	0.000	0.000	0.000	0.000
43	A	349	LEU	0	-0.056	-0.002	27.129	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	350	ALA	0	0.032	0.019	25.637	-0.434	-0.434	0.000	0.000	0.000	0.000
45	A	351	ASP	-1	-0.839	-0.919	24.942	-11.394	-11.394	0.000	0.000	0.000	0.000
46	A	352	ARG	1	0.776	0.868	25.795	10.104	10.104	0.000	0.000	0.000	0.000
47	A	353	GLU	-1	-0.808	-0.899	22.075	-13.406	-13.406	0.000	0.000	0.000	0.000
48	A	354	LEU	0	0.006	0.010	20.075	-0.858	-0.858	0.000	0.000	0.000	0.000
49	A	355	VAL	0	0.032	0.011	20.007	-0.757	-0.757	0.000	0.000	0.000	0.000
50	A	356	HIS	0	-0.029	-0.016	19.337	-1.007	-1.007	0.000	0.000	0.000	0.000
51	A	357	MET	0	-0.041	0.000	16.049	-1.169	-1.169	0.000	0.000	0.000	0.000
52	A	358	ILE	0	0.040	0.022	15.161	-1.602	-1.602	0.000	0.000	0.000	0.000
53	A	359	ASN	0	-0.015	-0.023	14.769	-1.631	-1.631	0.000	0.000	0.000	0.000
54	A	360	TRP	0	0.004	0.005	11.178	-1.187	-1.187	0.000	0.000	0.000	0.000
55	A	361	ALA	0	0.030	0.010	11.000	-2.255	-2.255	0.000	0.000	0.000	0.000
56	A	362	LYS	1	0.870	0.936	9.807	15.936	15.936	0.000	0.000	0.000	0.000
57	A	363	ARG	1	0.849	0.922	9.205	21.781	21.781	0.000	0.000	0.000	0.000
58	A	364	VAL	0	0.007	0.029	5.906	-2.686	-2.686	0.000	0.000	0.000	0.000
62	A	368	VAL	0	0.005	-0.009	6.931	3.001	3.001	0.000	0.000	0.000	0.000
64	A	370	LEU	0	-0.053	0.001	7.853	2.058	2.058	0.000	0.000	0.000	0.000
65	A	371	THR	0	-0.089	-0.080	10.122	2.345	2.345	0.000	0.000	0.000	0.000
66	A	372	LEU	0	0.019	0.019	13.898	-0.500	-0.500	0.000	0.000	0.000	0.000
67	A	373	HIS	0	0.018	0.036	15.886	0.785	0.785	0.000	0.000	0.000	0.000
68	A	374	ASP	-1	-0.837	-0.936	13.634	-19.686	-19.686	0.000	0.000	0.000	0.000
69	A	375	GLN	0	-0.047	-0.036	11.277	0.331	0.331	0.000	0.000	0.000	0.000
70	A	376	VAL	0	0.021	0.018	13.744	0.231	0.231	0.000	0.000	0.000	0.000
71	A	377	HIS	0	-0.033	-0.011	16.628	0.853	0.853	0.000	0.000	0.000	0.000
72	A	378	LEU	0	-0.039	-0.012	11.301	0.569	0.569	0.000	0.000	0.000	0.000
73	A	379	LEU	0	-0.001	-0.003	14.562	0.465	0.465	0.000	0.000	0.000	0.000
74	A	380	GLU	-1	-0.887	-0.959	16.800	-12.774	-12.774	0.000	0.000	0.000	0.000
75	A	381	CYS	0	-0.099	-0.039	17.974	0.867	0.867	0.000	0.000	0.000	0.000
76	A	382	ALA	0	0.022	0.020	16.064	0.416	0.416	0.000	0.000	0.000	0.000
77	A	383	TRP	0	0.024	-0.001	17.991	0.303	0.303	0.000	0.000	0.000	0.000
78	A	384	LEU	0	0.005	0.009	19.455	0.127	0.127	0.000	0.000	0.000	0.000
79	A	385	GLU	-1	-0.777	-0.868	18.598	-16.001	-16.001	0.000	0.000	0.000	0.000
80	A	386	ILE	0	0.002	-0.006	14.738	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	387	LEU	0	-0.002	0.005	17.861	0.136	0.136	0.000	0.000	0.000	0.000
82	A	388	MET	0	-0.058	-0.017	21.222	0.353	0.353	0.000	0.000	0.000	0.000
83	A	389	ILE	0	0.005	-0.001	16.349	0.462	0.462	0.000	0.000	0.000	0.000
84	A	390	GLY	0	0.038	0.015	19.773	0.082	0.082	0.000	0.000	0.000	0.000
85	A	391	LEU	0	-0.012	0.010	20.348	0.402	0.402	0.000	0.000	0.000	0.000
86	A	392	VAL	0	-0.019	-0.005	22.575	0.471	0.471	0.000	0.000	0.000	0.000
87	A	393	TRP	0	0.015	0.026	20.388	0.322	0.322	0.000	0.000	0.000	0.000
88	A	394	ARG	1	0.746	0.844	22.496	12.878	12.878	0.000	0.000	0.000	0.000
89	A	395	SER	0	-0.019	-0.031	24.718	0.619	0.619	0.000	0.000	0.000	0.000
90	A	396	MET	0	-0.024	0.024	22.427	0.494	0.494	0.000	0.000	0.000	0.000
91	A	397	GLU	-1	-0.942	-0.971	27.343	-10.456	-10.456	0.000	0.000	0.000	0.000
92	A	398	HIS	0	-0.020	-0.002	29.417	0.660	0.660	0.000	0.000	0.000	0.000
93	A	399	PRO	0	-0.012	-0.019	32.350	0.020	0.020	0.000	0.000	0.000	0.000
94	A	400	GLY	0	-0.034	-0.014	34.193	0.230	0.230	0.000	0.000	0.000	0.000
95	A	401	LYS	1	0.900	0.944	33.872	8.419	8.419	0.000	0.000	0.000	0.000
96	A	402	LEU	0	0.039	0.020	28.944	-0.275	-0.275	0.000	0.000	0.000	0.000
97	A	403	LEU	0	-0.003	-0.001	27.681	0.331	0.331	0.000	0.000	0.000	0.000
98	A	404	PHE	0	0.029	0.008	27.867	-0.439	-0.439	0.000	0.000	0.000	0.000
99	A	405	ALA	0	0.062	0.035	27.863	-0.382	-0.382	0.000	0.000	0.000	0.000
100	A	406	PRO	0	0.016	0.009	28.490	0.286	0.286	0.000	0.000	0.000	0.000
101	A	407	ASN	0	0.008	0.007	31.245	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	408	LEU	0	-0.048	-0.018	32.354	0.301	0.301	0.000	0.000	0.000	0.000
103	A	409	LEU	0	0.023	0.024	32.174	-0.275	-0.275	0.000	0.000	0.000	0.000
104	A	410	LEU	0	-0.022	-0.013	33.692	0.309	0.309	0.000	0.000	0.000	0.000
105	A	411	ASP	-1	-0.821	-0.907	34.669	-8.038	-8.038	0.000	0.000	0.000	0.000
106	A	412	ARG	1	0.859	0.867	36.949	8.016	8.016	0.000	0.000	0.000	0.000
107	A	413	ASN	0	-0.034	-0.014	37.839	0.095	0.095	0.000	0.000	0.000	0.000
108	A	414	GLN	0	0.038	0.015	38.666	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	415	GLY	0	0.050	0.021	37.266	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	416	LYS	1	0.863	0.921	37.932	7.188	7.188	0.000	0.000	0.000	0.000
111	A	417	CYS	0	-0.080	-0.028	40.357	0.195	0.195	0.000	0.000	0.000	0.000
112	A	418	VAL	0	-0.020	-0.011	37.695	0.042	0.042	0.000	0.000	0.000	0.000
113	A	419	GLU	-1	-0.897	-0.942	39.829	-7.511	-7.511	0.000	0.000	0.000	0.000
114	A	420	GLY	0	0.041	0.029	38.449	-0.186	-0.186	0.000	0.000	0.000	0.000
115	A	421	MET	0	-0.020	0.010	34.375	-0.343	-0.343	0.000	0.000	0.000	0.000
116	A	422	VAL	0	-0.034	-0.016	35.109	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	423	GLU	-1	-0.841	-0.938	35.849	-8.291	-8.291	0.000	0.000	0.000	0.000
118	A	424	ILE	0	-0.006	-0.004	30.078	-0.270	-0.270	0.000	0.000	0.000	0.000
119	A	425	PHE	0	0.030	-0.002	31.108	-0.298	-0.298	0.000	0.000	0.000	0.000
120	A	426	ASP	-1	-0.747	-0.838	32.144	-8.650	-8.650	0.000	0.000	0.000	0.000
121	A	427	MET	0	-0.033	-0.004	29.519	-0.184	-0.184	0.000	0.000	0.000	0.000
122	A	428	LEU	0	0.050	0.032	26.223	-0.366	-0.366	0.000	0.000	0.000	0.000
123	A	429	LEU	0	-0.019	-0.002	28.249	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	430	ALA	0	-0.029	-0.012	30.476	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	431	THR	0	-0.009	-0.023	24.053	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	432	SER	0	-0.012	-0.013	25.882	-0.179	-0.179	0.000	0.000	0.000	0.000
127	A	433	SER	0	-0.015	-0.019	26.955	0.055	0.055	0.000	0.000	0.000	0.000
128	A	434	ARG	1	0.884	0.951	24.838	11.727	11.727	0.000	0.000	0.000	0.000
129	A	435	PHE	0	0.037	0.001	19.886	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	436	ARG	1	0.936	0.960	24.545	9.995	9.995	0.000	0.000	0.000	0.000
131	A	437	MET	0	-0.062	-0.023	27.429	0.065	0.065	0.000	0.000	0.000	0.000
132	A	438	MET	0	-0.049	-0.018	21.436	0.119	0.119	0.000	0.000	0.000	0.000
133	A	439	ASN	0	0.023	0.024	24.120	-0.360	-0.360	0.000	0.000	0.000	0.000
134	A	440	LEU	0	-0.038	0.004	17.889	-0.345	-0.345	0.000	0.000	0.000	0.000
135	A	441	GLN	0	0.010	-0.005	18.054	0.366	0.366	0.000	0.000	0.000	0.000
136	A	442	GLY	0	0.046	0.016	17.425	-0.541	-0.541	0.000	0.000	0.000	0.000
137	A	443	GLU	-1	-0.871	-0.951	13.118	-17.868	-17.868	0.000	0.000	0.000	0.000
138	A	444	GLU	-1	-0.736	-0.840	12.512	-17.287	-17.287	0.000	0.000	0.000	0.000
139	A	445	PHE	0	0.013	0.005	14.050	-0.953	-0.953	0.000	0.000	0.000	0.000
140	A	446	VAL	0	0.025	0.021	10.983	-0.525	-0.525	0.000	0.000	0.000	0.000
141	A	447	CYS	0	-0.033	0.000	9.564	-2.638	-2.638	0.000	0.000	0.000	0.000
142	A	448	LEU	0	-0.005	-0.012	10.517	-1.150	-1.150	0.000	0.000	0.000	0.000
143	A	449	LYS	1	0.805	0.892	13.159	19.234	19.234	0.000	0.000	0.000	0.000
144	A	450	SER	0	0.015	-0.014	7.660	-0.313	-0.313	0.000	0.000	0.000	0.000
145	A	451	ILE	0	-0.008	-0.007	9.481	-1.303	-1.303	0.000	0.000	0.000	0.000
146	A	452	ILE	0	-0.035	-0.015	10.744	0.303	0.303	0.000	0.000	0.000	0.000
147	A	453	LEU	0	-0.014	0.001	9.544	0.542	0.542	0.000	0.000	0.000	0.000
148	A	454	LEU	0	0.003	0.004	5.966	-0.151	-0.151	0.000	0.000	0.000	0.000
149	A	455	ASN	0	0.011	-0.002	10.536	0.463	0.463	0.000	0.000	0.000	0.000
150	A	456	SER	0	-0.065	-0.074	13.114	1.049	1.049	0.000	0.000	0.000	0.000
151	A	457	GLY	0	0.082	0.032	15.683	1.310	1.310	0.000	0.000	0.000	0.000
152	A	458	VAL	0	-0.005	0.005	12.404	0.644	0.644	0.000	0.000	0.000	0.000
153	A	459	TYR	0	-0.067	-0.044	15.188	0.134	0.134	0.000	0.000	0.000	0.000
154	A	460	THR	0	-0.006	-0.011	18.683	0.644	0.644	0.000	0.000	0.000	0.000
155	A	461	PHE	0	0.008	0.028	13.497	0.565	0.565	0.000	0.000	0.000	0.000
156	A	462	LEU	0	0.022	0.011	19.229	0.239	0.239	0.000	0.000	0.000	0.000
157	A	463	SER	0	0.014	0.008	20.784	0.396	0.396	0.000	0.000	0.000	0.000
158	A	464	SER	0	0.007	-0.008	19.923	-0.834	-0.834	0.000	0.000	0.000	0.000
159	A	465	THR	0	0.003	0.010	20.117	0.121	0.121	0.000	0.000	0.000	0.000
160	A	466	LEU	0	0.039	0.014	17.796	-0.406	-0.406	0.000	0.000	0.000	0.000
161	A	467	LYS	1	1.022	1.020	15.622	17.802	17.802	0.000	0.000	0.000	0.000
162	A	468	SER	0	-0.002	-0.003	14.770	-1.607	-1.607	0.000	0.000	0.000	0.000
163	A	469	LEU	0	-0.039	-0.028	14.999	-0.767	-0.767	0.000	0.000	0.000	0.000
164	A	470	GLU	-1	-0.905	-0.959	12.390	-21.404	-21.404	0.000	0.000	0.000	0.000
165	A	471	GLU	-1	-0.758	-0.863	10.531	-28.592	-28.592	0.000	0.000	0.000	0.000
166	A	472	LYS	1	0.896	0.952	9.949	15.401	15.401	0.000	0.000	0.000	0.000
167	A	473	ASP	-1	-0.824	-0.892	10.560	-29.376	-29.376	0.000	0.000	0.000	0.000
169	A	475	ILE	0	0.022	0.007	5.580	-7.159	-7.159	0.000	0.000	0.000	0.000
170	A	476	HIS	0	0.013	0.004	7.231	-3.239	-3.239	0.000	0.000	0.000	0.000
171	A	477	ARG	1	0.876	0.919	5.689	35.587	35.587	0.000	0.000	0.000	0.000
174	A	480	ASP	-1	-0.872	-0.916	7.244	-27.287	-27.287	0.000	0.000	0.000	0.000
177	A	483	THR	0	-0.020	-0.014	6.607	4.593	4.593	0.000	0.000	0.000	0.000
178	A	484	ASP	-1	-0.902	-0.957	7.800	-28.576	-28.576	0.000	0.000	0.000	0.000
179	A	485	THR	0	-0.068	-0.059	6.553	1.978	1.978	0.000	0.000	0.000	0.000
180	A	486	LEU	0	-0.006	0.001	9.127	2.305	2.305	0.000	0.000	0.000	0.000
181	A	487	ILE	0	0.009	0.005	12.325	1.759	1.759	0.000	0.000	0.000	0.000
182	A	488	HIS	0	-0.058	-0.041	11.428	1.542	1.542	0.000	0.000	0.000	0.000
183	A	489	LEU	0	-0.024	-0.012	11.767	1.306	1.306	0.000	0.000	0.000	0.000
184	A	490	MET	0	-0.040	-0.008	14.633	1.425	1.425	0.000	0.000	0.000	0.000
185	A	491	ALA	0	-0.008	-0.003	16.749	0.960	0.960	0.000	0.000	0.000	0.000
186	A	492	LYS	1	0.875	0.945	14.004	19.329	19.329	0.000	0.000	0.000	0.000
187	A	493	ALA	0	-0.041	-0.017	18.307	0.648	0.648	0.000	0.000	0.000	0.000
188	A	494	GLY	0	-0.008	0.004	20.680	0.636	0.636	0.000	0.000	0.000	0.000
189	A	495	LEU	0	-0.031	-0.003	20.554	0.565	0.565	0.000	0.000	0.000	0.000
190	A	496	THR	0	0.034	0.004	22.328	-0.459	-0.459	0.000	0.000	0.000	0.000
191	A	497	LEU	0	0.052	0.017	20.169	-0.248	-0.248	0.000	0.000	0.000	0.000
192	A	498	GLN	0	-0.012	-0.013	21.879	-0.246	-0.246	0.000	0.000	0.000	0.000
193	A	499	GLN	0	0.039	0.013	23.349	-0.402	-0.402	0.000	0.000	0.000	0.000
194	A	500	GLN	0	0.003	0.001	18.238	-0.748	-0.748	0.000	0.000	0.000	0.000
195	A	501	HIS	0	0.059	0.029	18.784	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	502	GLN	0	-0.069	-0.030	19.851	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	503	ARG	1	0.744	0.828	19.400	14.223	14.223	0.000	0.000	0.000	0.000
198	A	504	LEU	0	0.066	0.030	13.650	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	505	ALA	0	0.004	0.003	17.440	-0.242	-0.242	0.000	0.000	0.000	0.000
200	A	506	GLN	0	-0.038	-0.038	19.841	0.200	0.200	0.000	0.000	0.000	0.000
201	A	507	LEU	0	-0.008	-0.003	16.836	0.327	0.327	0.000	0.000	0.000	0.000
202	A	508	LEU	0	0.026	0.008	13.492	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	509	LEU	0	-0.027	-0.012	17.519	0.234	0.234	0.000	0.000	0.000	0.000
204	A	510	ILE	0	-0.014	0.004	20.705	0.432	0.432	0.000	0.000	0.000	0.000
205	A	511	LEU	0	0.029	0.014	14.869	0.262	0.262	0.000	0.000	0.000	0.000
206	A	512	SER	0	0.012	0.015	19.395	0.164	0.164	0.000	0.000	0.000	0.000
207	A	513	HIS	0	-0.026	-0.020	22.463	0.144	0.144	0.000	0.000	0.000	0.000
208	A	514	ILE	0	0.005	0.001	19.537	0.419	0.419	0.000	0.000	0.000	0.000
209	A	515	ARG	1	0.874	0.954	18.511	15.954	15.954	0.000	0.000	0.000	0.000
210	A	516	HIS	0	-0.052	-0.020	22.764	0.255	0.255	0.000	0.000	0.000	0.000
211	A	517	MET	0	-0.011	-0.008	24.572	0.483	0.483	0.000	0.000	0.000	0.000
212	A	518	SER	0	0.045	0.021	22.556	0.484	0.484	0.000	0.000	0.000	0.000
213	A	519	ASN	0	0.015	0.000	25.176	0.067	0.067	0.000	0.000	0.000	0.000
214	A	520	LYS	1	0.816	0.886	27.495	9.801	9.801	0.000	0.000	0.000	0.000
215	A	521	GLY	0	0.025	0.011	28.620	0.364	0.364	0.000	0.000	0.000	0.000
216	A	522	MET	0	-0.005	0.000	26.393	0.137	0.137	0.000	0.000	0.000	0.000
217	A	523	GLU	-1	-0.864	-0.914	29.312	-9.147	-9.147	0.000	0.000	0.000	0.000
218	A	524	HIS	0	-0.056	-0.029	32.579	0.008	0.008	0.000	0.000	0.000	0.000
219	A	525	LEU	0	0.026	0.000	28.745	0.269	0.269	0.000	0.000	0.000	0.000
220	A	526	TYR	0	-0.059	-0.026	28.929	0.124	0.124	0.000	0.000	0.000	0.000
221	A	527	SER	0	-0.017	-0.012	34.314	0.287	0.287	0.000	0.000	0.000	0.000
222	A	528	MET	0	-0.047	-0.016	35.533	0.314	0.314	0.000	0.000	0.000	0.000
223	A	529	LYS	1	0.910	0.940	37.159	8.124	8.124	0.000	0.000	0.000	0.000
224	A	530	CYS	0	-0.068	-0.016	31.912	-0.163	-0.163	0.000	0.000	0.000	0.000
225	A	531	LYS	1	0.957	0.956	29.455	10.585	10.585	0.000	0.000	0.000	0.000
226	A	532	ASN	0	-0.018	-0.002	31.747	-0.392	-0.392	0.000	0.000	0.000	0.000
227	A	533	VAL	0	-0.012	0.000	32.852	0.211	0.211	0.000	0.000	0.000	0.000
228	A	534	VAL	0	0.006	0.005	28.770	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	535	PRO	0	0.008	0.018	28.144	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	536	LEU	0	0.018	-0.002	23.213	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	537	TYR	0	0.002	-0.014	20.927	-0.360	-0.360	0.000	0.000	0.000	0.000
232	A	538	ASP	-1	-0.849	-0.938	22.822	-12.015	-12.015	0.000	0.000	0.000	0.000
233	A	539	LEU	0	-0.038	-0.013	24.672	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	540	LEU	0	-0.019	-0.020	19.135	-0.346	-0.346	0.000	0.000	0.000	0.000
235	A	541	LEU	0	0.010	0.000	20.016	-0.725	-0.725	0.000	0.000	0.000	0.000
236	A	542	GLU	-1	-0.943	-0.970	20.997	-12.275	-12.275	0.000	0.000	0.000	0.000
237	A	543	MET	0	-0.069	-0.017	20.420	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	544	LEU	0	-0.052	-0.034	14.645	-0.880	-0.880	0.000	0.000	0.000	0.000
239	A	545	ASP	-1	-0.927	-0.960	17.227	-15.810	-15.810	0.000	0.000	0.000	0.000
240	A	546	ALA	0	-0.056	-0.020	18.205	0.797	0.797	0.000	0.000	0.000	0.000
241	A	547	HIS	0	0.020	0.010	19.475	-0.653	-0.653	0.000	0.000	0.000	0.000
242	A	548	ARG	1	0.933	0.941	16.247	17.545	17.545	0.000	0.000	0.000	0.000
243	A	549	LEU	0	-0.015	-0.008	21.481	0.201	0.201	0.000	0.000	0.000	0.000
244	A	550	HIS	0	-0.048	-0.022	23.617	0.375	0.375	0.000	0.000	0.000	0.000
245	A	551	ALA	-1	-0.930	-0.945	21.346	-13.774	-13.774	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:307:ALA)