FMO DATABASE

FMODB ID: Y7G12

Calculation Name: 1G2N-A-Xray549

Preferred Name: Ecdysone receptor

Target Type: PROTEIN COMPLEX

Ligand Name: l-alpha-phosphatidyl-beta-oleoyl-gamma-palmitoyl-phosphatidylethanolamine

Ligand 3-letter code: EPH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G2N

Chain ID: A

ChEMBL ID: CHEMBL2366582

UniProt ID: Q7SIF6

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-3445426.516645
FMO2-HF: Nuclear repulsion	3342952.924028
FMO2-HF: Total energy	-102473.592617
FMO2-MP2: Total energy	-102769.766336

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:203:ALA)

Summations of interaction energy for fragment #1(A:203: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.
-87.681	-85.663	0.067	-0.996	-1.09	-0.003

Interaction energy analysis for fragmet #1(A:203:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.919

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	205	VAL	0	0.009	-0.006	3.367	-4.413	-2.717	0.062	-0.890	-0.868	-0.002
4	A	206	GLN	0	-0.003	0.002	3.577	3.572	3.894	0.005	-0.106	-0.222	-0.001
5	A	207	GLU	-1	-0.778	-0.874	5.942	-19.437	-19.437	0.000	0.000	0.000	0.000
6	A	208	LEU	0	-0.039	-0.020	9.320	-0.614	-0.614	0.000	0.000	0.000	0.000
7	A	209	SER	0	0.047	0.017	10.198	1.579	1.579	0.000	0.000	0.000	0.000
8	A	210	ILE	0	0.029	0.001	12.429	-0.341	-0.341	0.000	0.000	0.000	0.000
9	A	211	GLU	-1	-0.934	-0.960	9.909	-24.931	-24.931	0.000	0.000	0.000	0.000
10	A	212	ARG	1	0.898	0.941	6.191	33.312	33.312	0.000	0.000	0.000	0.000
11	A	213	LEU	0	0.019	-0.012	9.437	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	214	LEU	0	-0.029	-0.011	12.724	0.894	0.894	0.000	0.000	0.000	0.000
13	A	215	GLU	-1	-0.888	-0.929	6.934	-34.219	-34.219	0.000	0.000	0.000	0.000
14	A	216	MET	0	-0.054	-0.029	9.548	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	217	GLU	-1	-0.825	-0.890	11.768	-14.886	-14.886	0.000	0.000	0.000	0.000
16	A	218	SER	0	-0.054	-0.027	13.422	1.364	1.364	0.000	0.000	0.000	0.000
17	A	219	LEU	0	-0.061	-0.024	8.535	-0.329	-0.329	0.000	0.000	0.000	0.000
18	A	220	VAL	0	-0.037	-0.008	13.022	0.963	0.963	0.000	0.000	0.000	0.000
19	A	221	ALA	0	-0.016	-0.005	13.935	-0.756	-0.756	0.000	0.000	0.000	0.000
20	A	222	ASP	-1	-0.910	-0.963	15.051	-14.467	-14.467	0.000	0.000	0.000	0.000
21	A	223	PRO	0	-0.100	-0.054	17.781	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	224	SER	0	-0.035	-0.028	18.585	0.586	0.586	0.000	0.000	0.000	0.000
23	A	225	GLU	-1	-0.996	-0.997	20.593	-10.973	-10.973	0.000	0.000	0.000	0.000
24	A	226	GLU	-1	-0.813	-0.929	23.874	-12.056	-12.056	0.000	0.000	0.000	0.000
25	A	227	PHE	0	0.006	0.008	24.389	0.656	0.656	0.000	0.000	0.000	0.000
26	A	228	GLN	0	-0.010	-0.017	28.721	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	229	PHE	0	0.026	-0.006	25.591	0.358	0.358	0.000	0.000	0.000	0.000
28	A	230	LEU	0	-0.015	-0.007	31.108	0.361	0.361	0.000	0.000	0.000	0.000
29	A	231	ARG	1	0.827	0.888	33.576	7.997	7.997	0.000	0.000	0.000	0.000
30	A	232	VAL	0	0.004	0.005	36.485	0.156	0.156	0.000	0.000	0.000	0.000
31	A	233	GLY	0	0.031	0.037	40.129	0.014	0.014	0.000	0.000	0.000	0.000
32	A	234	PRO	0	-0.061	-0.044	41.723	0.121	0.121	0.000	0.000	0.000	0.000
33	A	235	ASP	-1	-0.794	-0.894	42.385	-7.305	-7.305	0.000	0.000	0.000	0.000
34	A	236	SER	0	-0.013	-0.005	41.818	0.031	0.031	0.000	0.000	0.000	0.000
35	A	237	ASN	0	0.015	0.012	44.304	0.003	0.003	0.000	0.000	0.000	0.000
36	A	238	VAL	0	0.027	0.022	42.619	0.122	0.122	0.000	0.000	0.000	0.000
37	A	239	PRO	0	0.042	0.016	46.109	0.035	0.035	0.000	0.000	0.000	0.000
38	A	240	PRO	0	0.048	0.005	47.598	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	241	LYS	1	0.926	0.971	47.191	6.012	6.012	0.000	0.000	0.000	0.000
40	A	242	PHE	0	0.025	0.005	44.737	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	243	ARG	1	0.875	0.929	43.108	6.770	6.770	0.000	0.000	0.000	0.000
42	A	244	ALA	0	0.059	0.052	41.173	-0.189	-0.189	0.000	0.000	0.000	0.000
43	A	245	PRO	0	0.015	0.016	39.545	-0.218	-0.218	0.000	0.000	0.000	0.000
44	A	246	VAL	0	0.042	0.010	38.387	-0.211	-0.211	0.000	0.000	0.000	0.000
45	A	247	SER	0	0.017	-0.002	37.367	-0.207	-0.207	0.000	0.000	0.000	0.000
46	A	248	SER	0	-0.005	-0.007	35.190	-0.264	-0.264	0.000	0.000	0.000	0.000
47	A	249	LEU	0	-0.027	-0.016	33.676	-0.286	-0.286	0.000	0.000	0.000	0.000
48	A	250	CYS	0	-0.057	-0.016	32.841	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	251	GLN	0	0.026	0.006	31.214	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	252	ILE	0	-0.044	-0.021	29.186	-0.397	-0.397	0.000	0.000	0.000	0.000
51	A	253	GLY	0	0.013	0.007	27.974	-0.377	-0.377	0.000	0.000	0.000	0.000
52	A	254	ASN	0	0.042	0.008	27.287	-0.348	-0.348	0.000	0.000	0.000	0.000
53	A	255	LYS	1	0.972	0.986	25.020	10.673	10.673	0.000	0.000	0.000	0.000
54	A	256	GLN	0	-0.048	-0.028	23.349	-0.475	-0.475	0.000	0.000	0.000	0.000
55	A	257	ILE	0	0.002	0.004	22.775	-0.462	-0.462	0.000	0.000	0.000	0.000
56	A	258	ALA	0	0.060	0.039	21.824	-0.501	-0.501	0.000	0.000	0.000	0.000
57	A	259	ALA	0	-0.003	-0.002	18.728	-0.752	-0.752	0.000	0.000	0.000	0.000
58	A	260	LEU	0	-0.030	-0.018	17.917	-0.834	-0.834	0.000	0.000	0.000	0.000
59	A	261	VAL	0	-0.001	-0.004	18.698	-0.472	-0.472	0.000	0.000	0.000	0.000
60	A	262	VAL	0	-0.009	0.002	14.179	-0.680	-0.680	0.000	0.000	0.000	0.000
61	A	263	TRP	0	0.016	0.002	14.023	-0.786	-0.786	0.000	0.000	0.000	0.000
62	A	264	ALA	0	0.005	-0.015	14.031	-0.870	-0.870	0.000	0.000	0.000	0.000
63	A	265	ARG	1	0.929	0.975	13.217	19.408	19.408	0.000	0.000	0.000	0.000
64	A	266	ASP	-1	-0.909	-0.944	9.841	-25.904	-25.904	0.000	0.000	0.000	0.000
65	A	267	ILE	0	-0.040	-0.017	9.837	-1.919	-1.919	0.000	0.000	0.000	0.000
66	A	268	PRO	0	-0.028	-0.019	8.381	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	269	HIS	0	0.029	-0.002	10.425	2.091	2.091	0.000	0.000	0.000	0.000
68	A	270	PHE	0	0.023	0.026	12.839	1.392	1.392	0.000	0.000	0.000	0.000
69	A	271	SER	0	-0.002	-0.029	12.216	1.309	1.309	0.000	0.000	0.000	0.000
70	A	272	GLN	0	-0.080	-0.038	12.617	-0.998	-0.998	0.000	0.000	0.000	0.000
71	A	273	LEU	0	0.004	0.026	15.419	0.857	0.857	0.000	0.000	0.000	0.000
72	A	274	GLU	-1	-0.855	-0.925	18.877	-12.625	-12.625	0.000	0.000	0.000	0.000
73	A	275	MET	0	0.009	0.003	18.545	0.194	0.194	0.000	0.000	0.000	0.000
74	A	276	GLU	-1	-0.766	-0.864	21.824	-11.207	-11.207	0.000	0.000	0.000	0.000
75	A	277	ASP	-1	-0.757	-0.869	23.024	-11.502	-11.502	0.000	0.000	0.000	0.000
76	A	278	GLN	0	-0.020	-0.015	17.163	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	279	ILE	0	0.007	0.000	21.310	0.110	0.110	0.000	0.000	0.000	0.000
78	A	280	LEU	0	-0.036	-0.013	24.204	0.342	0.342	0.000	0.000	0.000	0.000
79	A	281	LEU	0	-0.028	-0.002	20.902	0.323	0.323	0.000	0.000	0.000	0.000
80	A	282	ILE	0	0.041	0.047	19.410	0.269	0.269	0.000	0.000	0.000	0.000
81	A	283	LYS	1	0.825	0.899	23.721	9.902	9.902	0.000	0.000	0.000	0.000
82	A	284	GLY	0	-0.041	-0.020	27.068	0.402	0.402	0.000	0.000	0.000	0.000
83	A	285	SER	0	-0.018	-0.025	23.910	0.060	0.060	0.000	0.000	0.000	0.000
84	A	286	TRP	0	0.024	0.007	25.046	0.105	0.105	0.000	0.000	0.000	0.000
85	A	287	ASN	0	0.026	0.032	26.049	0.056	0.056	0.000	0.000	0.000	0.000
86	A	288	GLU	-1	-0.843	-0.941	27.486	-10.114	-10.114	0.000	0.000	0.000	0.000
87	A	289	LEU	0	0.028	0.006	21.522	0.029	0.029	0.000	0.000	0.000	0.000
88	A	290	LEU	0	-0.013	0.002	25.058	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	291	LEU	0	-0.029	-0.011	27.160	0.142	0.142	0.000	0.000	0.000	0.000
90	A	292	PHE	0	-0.006	-0.005	23.320	0.287	0.287	0.000	0.000	0.000	0.000
91	A	293	ALA	0	0.045	0.026	24.169	0.026	0.026	0.000	0.000	0.000	0.000
92	A	294	ILE	0	-0.024	-0.016	25.865	0.120	0.120	0.000	0.000	0.000	0.000
93	A	295	ALA	0	-0.017	0.003	29.510	0.240	0.240	0.000	0.000	0.000	0.000
94	A	296	TRP	0	0.018	0.023	23.135	0.447	0.447	0.000	0.000	0.000	0.000
95	A	297	ARG	1	0.880	0.927	25.386	11.264	11.264	0.000	0.000	0.000	0.000
96	A	298	SER	0	-0.046	-0.045	28.754	0.294	0.294	0.000	0.000	0.000	0.000
97	A	299	MET	0	-0.057	-0.018	28.261	0.402	0.402	0.000	0.000	0.000	0.000
98	A	300	GLU	-1	-0.924	-0.950	30.969	-9.580	-9.580	0.000	0.000	0.000	0.000
99	A	301	PHE	0	-0.031	-0.020	32.466	0.264	0.264	0.000	0.000	0.000	0.000
100	A	302	LEU	0	-0.063	-0.013	35.356	0.275	0.275	0.000	0.000	0.000	0.000
101	A	303	THR	0	-0.019	-0.014	38.344	0.061	0.061	0.000	0.000	0.000	0.000
102	A	304	GLU	-1	-0.783	-0.895	35.711	-8.431	-8.431	0.000	0.000	0.000	0.000
103	A	305	GLU	-1	-0.807	-0.895	39.409	-6.980	-6.980	0.000	0.000	0.000	0.000
104	A	306	ARG	1	0.744	0.855	42.682	6.905	6.905	0.000	0.000	0.000	0.000
105	A	307	ASP	-1	-0.711	-0.854	39.938	-7.597	-7.597	0.000	0.000	0.000	0.000
106	A	308	GLY	0	0.021	0.015	39.474	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	309	VAL	0	-0.010	-0.017	40.522	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	310	ASP	-1	-0.778	-0.860	42.909	-6.839	-6.839	0.000	0.000	0.000	0.000
109	A	311	GLY	0	0.029	0.011	39.386	0.018	0.018	0.000	0.000	0.000	0.000
110	A	312	THR	0	-0.117	-0.069	39.882	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	313	GLY	0	0.012	-0.005	41.703	0.079	0.079	0.000	0.000	0.000	0.000
112	A	314	ASN	0	-0.118	-0.052	44.916	0.196	0.196	0.000	0.000	0.000	0.000
113	A	315	ARG	1	0.950	0.975	46.179	6.443	6.443	0.000	0.000	0.000	0.000
114	A	316	THR	0	-0.074	-0.049	46.573	0.074	0.074	0.000	0.000	0.000	0.000
115	A	317	THR	0	0.008	0.006	45.750	0.074	0.074	0.000	0.000	0.000	0.000
116	A	318	SER	0	-0.039	0.000	46.686	0.016	0.016	0.000	0.000	0.000	0.000
117	A	319	PRO	0	-0.013	-0.003	44.138	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	320	PRO	0	0.051	0.036	39.960	0.081	0.081	0.000	0.000	0.000	0.000
119	A	321	GLN	0	-0.008	-0.030	41.915	0.064	0.064	0.000	0.000	0.000	0.000
120	A	322	LEU	0	-0.016	-0.002	37.900	0.089	0.089	0.000	0.000	0.000	0.000
121	A	323	MET	0	0.019	0.034	34.375	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	324	CYS	0	-0.013	0.007	30.876	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	325	LEU	0	0.030	0.014	30.772	-0.296	-0.296	0.000	0.000	0.000	0.000
124	A	326	MET	0	0.007	0.009	27.952	-0.469	-0.469	0.000	0.000	0.000	0.000
125	A	327	PRO	0	0.083	0.034	25.540	0.357	0.357	0.000	0.000	0.000	0.000
126	A	328	GLY	0	0.020	0.017	28.885	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	329	MET	0	-0.062	-0.018	32.095	0.351	0.351	0.000	0.000	0.000	0.000
128	A	330	THR	0	0.007	-0.008	33.356	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	331	LEU	0	-0.027	0.000	36.084	0.199	0.199	0.000	0.000	0.000	0.000
130	A	332	HIS	0	0.093	0.042	38.400	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	333	ARG	1	0.864	0.894	41.732	6.878	6.878	0.000	0.000	0.000	0.000
132	A	334	ASN	0	0.010	-0.015	43.496	0.066	0.066	0.000	0.000	0.000	0.000
133	A	335	SER	0	-0.054	-0.024	42.642	0.094	0.094	0.000	0.000	0.000	0.000
134	A	336	ALA	0	0.016	0.011	41.373	0.021	0.021	0.000	0.000	0.000	0.000
135	A	337	LEU	0	-0.026	-0.016	43.164	0.050	0.050	0.000	0.000	0.000	0.000
136	A	338	GLN	0	-0.052	-0.020	46.859	0.109	0.109	0.000	0.000	0.000	0.000
137	A	339	ALA	0	-0.009	-0.003	43.576	0.077	0.077	0.000	0.000	0.000	0.000
138	A	340	GLY	0	0.015	0.012	45.328	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	341	VAL	0	-0.013	-0.009	40.769	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	342	GLY	0	0.001	-0.005	42.029	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	343	GLN	0	0.020	0.007	43.301	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	344	ILE	0	0.018	0.010	36.709	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	345	PHE	0	-0.022	-0.015	38.572	-0.206	-0.206	0.000	0.000	0.000	0.000
144	A	346	ASP	-1	-0.704	-0.826	38.786	-7.204	-7.204	0.000	0.000	0.000	0.000
145	A	347	ARG	1	0.790	0.871	38.553	7.757	7.757	0.000	0.000	0.000	0.000
146	A	348	VAL	0	0.013	0.011	33.283	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	349	LEU	0	0.046	0.021	34.987	-0.182	-0.182	0.000	0.000	0.000	0.000
148	A	350	SER	0	-0.007	-0.016	36.991	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	351	GLU	-1	-0.844	-0.898	36.570	-7.882	-7.882	0.000	0.000	0.000	0.000
150	A	352	LEU	0	-0.030	-0.003	31.159	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	353	SER	0	0.014	-0.011	32.152	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	354	LEU	0	0.016	0.020	33.215	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	355	LYS	1	0.857	0.942	33.983	7.991	7.991	0.000	0.000	0.000	0.000
154	A	356	MET	0	0.012	0.010	28.378	-0.154	-0.154	0.000	0.000	0.000	0.000
155	A	357	ARG	1	0.847	0.903	30.968	8.134	8.134	0.000	0.000	0.000	0.000
156	A	358	THR	0	-0.050	-0.033	32.813	0.082	0.082	0.000	0.000	0.000	0.000
157	A	359	LEU	0	-0.038	-0.021	30.551	0.071	0.071	0.000	0.000	0.000	0.000
158	A	360	ARG	1	0.778	0.879	30.720	9.015	9.015	0.000	0.000	0.000	0.000
159	A	361	VAL	0	-0.023	-0.007	25.416	-0.232	-0.232	0.000	0.000	0.000	0.000
160	A	362	ASP	-1	-0.755	-0.845	22.481	-12.732	-12.732	0.000	0.000	0.000	0.000
161	A	363	GLN	0	0.063	0.007	18.330	0.548	0.548	0.000	0.000	0.000	0.000
162	A	364	ALA	0	0.023	0.018	18.258	-0.533	-0.533	0.000	0.000	0.000	0.000
163	A	365	GLU	-1	-0.719	-0.842	19.276	-11.644	-11.644	0.000	0.000	0.000	0.000
164	A	366	TYR	0	-0.015	0.001	20.820	0.253	0.253	0.000	0.000	0.000	0.000
165	A	367	VAL	0	0.000	-0.008	16.031	0.114	0.114	0.000	0.000	0.000	0.000
166	A	368	ALA	0	0.026	0.015	18.054	-0.369	-0.369	0.000	0.000	0.000	0.000
167	A	369	LEU	0	-0.010	-0.013	19.061	0.208	0.208	0.000	0.000	0.000	0.000
168	A	370	LYS	1	0.798	0.891	17.969	15.692	15.692	0.000	0.000	0.000	0.000
169	A	371	ALA	0	0.036	0.022	16.644	0.097	0.097	0.000	0.000	0.000	0.000
170	A	372	ILE	0	-0.016	-0.007	18.532	0.247	0.247	0.000	0.000	0.000	0.000
171	A	373	ILE	0	-0.057	-0.020	21.782	0.452	0.452	0.000	0.000	0.000	0.000
172	A	374	LEU	0	-0.014	0.005	17.501	0.362	0.362	0.000	0.000	0.000	0.000
173	A	375	LEU	0	0.001	0.010	16.727	0.218	0.218	0.000	0.000	0.000	0.000
174	A	376	ASN	0	0.026	-0.008	21.225	0.450	0.450	0.000	0.000	0.000	0.000
175	A	377	PRO	0	0.067	0.032	24.621	0.145	0.145	0.000	0.000	0.000	0.000
176	A	378	ASP	-1	-0.915	-0.960	26.631	-9.676	-9.676	0.000	0.000	0.000	0.000
177	A	379	VAL	0	-0.051	-0.011	26.700	0.416	0.416	0.000	0.000	0.000	0.000
178	A	380	LYS	1	0.954	0.965	29.419	8.468	8.468	0.000	0.000	0.000	0.000
179	A	381	GLY	0	0.001	-0.010	30.806	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	382	LEU	0	-0.059	-0.007	25.037	0.006	0.006	0.000	0.000	0.000	0.000
181	A	383	LYS	1	0.887	0.944	26.178	11.237	11.237	0.000	0.000	0.000	0.000
182	A	384	ASN	0	-0.042	-0.025	22.857	0.801	0.801	0.000	0.000	0.000	0.000
183	A	385	ARG	1	0.858	0.921	24.333	9.804	9.804	0.000	0.000	0.000	0.000
184	A	386	GLN	0	0.079	0.027	25.086	-0.427	-0.427	0.000	0.000	0.000	0.000
185	A	387	GLU	-1	-0.880	-0.935	20.358	-14.123	-14.123	0.000	0.000	0.000	0.000
186	A	388	VAL	0	0.002	-0.004	20.653	-0.572	-0.572	0.000	0.000	0.000	0.000
187	A	389	GLU	-1	-0.971	-0.979	21.722	-11.109	-11.109	0.000	0.000	0.000	0.000
188	A	390	VAL	0	0.007	0.004	19.117	-0.132	-0.132	0.000	0.000	0.000	0.000
189	A	391	LEU	0	-0.018	-0.010	15.596	-0.566	-0.566	0.000	0.000	0.000	0.000
190	A	392	ARG	1	0.856	0.930	18.515	11.441	11.441	0.000	0.000	0.000	0.000
191	A	393	GLU	-1	-0.889	-0.946	21.238	-11.945	-11.945	0.000	0.000	0.000	0.000
192	A	394	LYS	1	0.813	0.892	13.908	19.613	19.613	0.000	0.000	0.000	0.000
193	A	395	MET	0	-0.001	0.021	16.293	-0.533	-0.533	0.000	0.000	0.000	0.000
194	A	396	PHE	0	-0.026	-0.020	18.919	0.326	0.326	0.000	0.000	0.000	0.000
195	A	397	LEU	0	0.017	0.012	20.450	0.194	0.194	0.000	0.000	0.000	0.000
196	A	398	CYS	0	-0.005	-0.001	16.508	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	399	LEU	0	-0.002	0.003	18.994	0.099	0.099	0.000	0.000	0.000	0.000
198	A	400	ASP	-1	-0.814	-0.885	21.517	-10.916	-10.916	0.000	0.000	0.000	0.000
199	A	401	GLU	-1	-0.855	-0.913	19.022	-14.466	-14.466	0.000	0.000	0.000	0.000
200	A	402	TYR	0	-0.058	-0.050	19.548	0.011	0.011	0.000	0.000	0.000	0.000
201	A	403	CYS	0	-0.068	-0.040	21.808	0.420	0.420	0.000	0.000	0.000	0.000
202	A	404	ARG	1	0.855	0.899	24.444	11.815	11.815	0.000	0.000	0.000	0.000
203	A	405	ARG	1	0.792	0.888	21.047	13.739	13.739	0.000	0.000	0.000	0.000
204	A	406	SER	0	-0.009	-0.014	21.942	0.171	0.171	0.000	0.000	0.000	0.000
205	A	407	ARG	1	0.783	0.882	24.847	11.241	11.241	0.000	0.000	0.000	0.000
206	A	408	SER	0	0.017	0.024	28.308	0.296	0.296	0.000	0.000	0.000	0.000
207	A	409	SER	0	-0.005	0.002	30.042	0.142	0.142	0.000	0.000	0.000	0.000
208	A	410	GLU	-1	-0.814	-0.876	30.838	-9.358	-9.358	0.000	0.000	0.000	0.000
209	A	411	GLU	-1	-0.879	-0.945	31.757	-8.533	-8.533	0.000	0.000	0.000	0.000
210	A	412	GLY	0	-0.024	-0.014	33.202	0.112	0.112	0.000	0.000	0.000	0.000
211	A	413	ARG	1	0.720	0.809	27.233	10.406	10.406	0.000	0.000	0.000	0.000
212	A	414	PHE	0	0.062	0.022	24.543	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	415	ALA	0	0.032	0.014	28.470	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	416	ALA	0	-0.025	-0.016	31.383	0.071	0.071	0.000	0.000	0.000	0.000
215	A	417	LEU	0	-0.006	-0.001	25.493	0.088	0.088	0.000	0.000	0.000	0.000
216	A	418	LEU	0	0.046	0.029	25.753	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	419	LEU	0	-0.039	-0.020	29.108	0.126	0.126	0.000	0.000	0.000	0.000
218	A	420	ARG	1	0.869	0.933	29.432	9.278	9.278	0.000	0.000	0.000	0.000
219	A	421	LEU	0	0.062	0.035	25.961	0.136	0.136	0.000	0.000	0.000	0.000
220	A	422	PRO	0	-0.050	-0.031	30.154	0.115	0.115	0.000	0.000	0.000	0.000
221	A	423	ALA	0	-0.001	0.008	33.751	0.186	0.186	0.000	0.000	0.000	0.000
222	A	424	LEU	0	0.014	0.012	27.579	0.194	0.194	0.000	0.000	0.000	0.000
223	A	425	ARG	1	1.014	1.020	31.304	9.420	9.420	0.000	0.000	0.000	0.000
224	A	426	SER	0	-0.060	-0.016	32.914	0.227	0.227	0.000	0.000	0.000	0.000
225	A	427	ILE	0	-0.023	-0.017	34.429	0.206	0.206	0.000	0.000	0.000	0.000
226	A	428	SER	0	-0.008	-0.031	31.904	0.071	0.071	0.000	0.000	0.000	0.000
227	A	429	LEU	0	-0.007	-0.009	33.929	0.099	0.099	0.000	0.000	0.000	0.000
228	A	430	LYS	1	0.864	0.933	36.838	7.263	7.263	0.000	0.000	0.000	0.000
229	A	431	SER	0	-0.002	0.002	34.770	0.067	0.067	0.000	0.000	0.000	0.000
230	A	432	PHE	0	0.019	0.001	31.840	0.087	0.087	0.000	0.000	0.000	0.000
231	A	433	GLU	-1	-0.852	-0.906	37.347	-7.043	-7.043	0.000	0.000	0.000	0.000
232	A	434	HIS	0	-0.015	-0.011	39.795	0.118	0.118	0.000	0.000	0.000	0.000
233	A	435	LEU	0	0.004	0.000	34.422	0.102	0.102	0.000	0.000	0.000	0.000
234	A	436	PHE	0	0.022	0.010	37.419	0.008	0.008	0.000	0.000	0.000	0.000
235	A	437	PHE	0	-0.007	0.011	41.267	0.157	0.157	0.000	0.000	0.000	0.000
236	A	438	PHE	0	-0.054	-0.037	41.739	0.141	0.141	0.000	0.000	0.000	0.000
237	A	439	HIS	0	-0.045	-0.021	41.782	0.031	0.031	0.000	0.000	0.000	0.000
238	A	440	LEU	0	-0.003	0.008	37.653	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	441	VAL	0	0.023	0.019	33.735	-0.247	-0.247	0.000	0.000	0.000	0.000
240	A	442	ALA	0	-0.015	-0.001	33.676	0.236	0.236	0.000	0.000	0.000	0.000
241	A	443	ASP	-1	-0.864	-0.939	34.063	-8.887	-8.887	0.000	0.000	0.000	0.000
242	A	444	THR	0	0.006	-0.007	33.702	-0.287	-0.287	0.000	0.000	0.000	0.000
243	A	445	SER	0	-0.021	-0.003	33.221	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	446	ILE	0	-0.026	0.005	28.430	-0.272	-0.272	0.000	0.000	0.000	0.000
245	A	447	ALA	0	0.021	0.002	28.136	-0.379	-0.379	0.000	0.000	0.000	0.000
246	A	448	GLY	0	-0.042	-0.017	27.636	-0.286	-0.286	0.000	0.000	0.000	0.000
247	A	449	TYR	0	0.031	0.009	27.029	-0.223	-0.223	0.000	0.000	0.000	0.000
248	A	450	ILE	0	0.006	0.016	22.439	-0.401	-0.401	0.000	0.000	0.000	0.000
249	A	451	ARG	1	0.793	0.864	22.568	10.510	10.510	0.000	0.000	0.000	0.000
250	A	452	ASP	-1	-0.870	-0.922	23.094	-11.778	-11.778	0.000	0.000	0.000	0.000
251	A	453	ALA	0	0.068	0.031	21.235	-0.457	-0.457	0.000	0.000	0.000	0.000
252	A	454	LEU	0	-0.043	-0.024	17.647	-0.897	-0.897	0.000	0.000	0.000	0.000
253	A	455	ARG	1	0.756	0.870	17.724	11.647	11.647	0.000	0.000	0.000	0.000
254	A	456	ASN	0	-0.014	0.003	16.596	0.053	0.053	0.000	0.000	0.000	0.000
255	A	457	HIS	0	-0.084	-0.044	19.013	1.130	1.130	0.000	0.000	0.000	0.000
256	A	458	ALA	-1	-0.818	-0.869	19.330	-15.224	-15.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:203:ALA)