FMO DATABASE

FMODB ID: 3KY2L

Calculation Name: 2E2R-A-Xray547

Preferred Name: Estrogen-related receptor gamma

Target Type: SINGLE PROTEIN

Ligand Name: 4,4'-propane-2,2-diyldiphenol | glycerol

Ligand 3-letter code: 2OH | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E2R

Chain ID: A

ChEMBL ID: CHEMBL4245

UniProt ID: P62508

Base Structure: X-ray

Registration Date: 2025-10-04

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2866747.205579
FMO2-HF: Nuclear repulsion	2775464.718166
FMO2-HF: Total energy	-91282.487412
FMO2-MP2: Total energy	-91544.796464

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:232:LYS)

Summations of interaction energy for fragment #1(A:232:LYS)

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.
-393.222	-388.153	12.423	-7.761	-9.729	-0.126

Interaction energy analysis for fragmet #1(A:232:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.747 / q_NPA : 1.850

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	234	TYR	0	0.003	-0.021	1.964	-43.930	-41.455	6.305	-4.396	-4.383	-0.067
4	A	235	ASN	0	0.060	0.019	4.355	11.030	11.165	-0.001	-0.006	-0.128	0.000
170	A	401	ASP	-1	-0.867	-0.931	3.685	-121.057	-120.479	0.001	-0.246	-0.332	-0.002
171	A	402	TYR	0	-0.058	-0.056	3.490	-22.029	-21.352	0.002	-0.361	-0.319	-0.003
173	A	404	ALA	0	-0.001	0.004	3.390	0.244	0.697	0.018	-0.194	-0.276	-0.001
174	A	405	GLY	0	-0.134	-0.075	2.093	-38.267	-35.606	5.754	-4.606	-3.810	-0.050
175	A	406	GLN	0	-0.024	0.003	2.909	2.170	0.260	0.344	2.048	-0.481	-0.003
5	A	236	LYS	1	0.970	0.986	6.561	52.722	52.722	0.000	0.000	0.000	0.000
6	A	237	ILE	0	0.048	0.026	8.511	4.655	4.655	0.000	0.000	0.000	0.000
7	A	238	VAL	0	0.023	0.019	9.692	3.134	3.134	0.000	0.000	0.000	0.000
8	A	239	SER	0	-0.030	-0.036	8.311	2.507	2.507	0.000	0.000	0.000	0.000
9	A	240	HIS	0	-0.097	-0.050	10.995	1.943	1.943	0.000	0.000	0.000	0.000
10	A	241	LEU	0	0.004	-0.004	13.893	2.563	2.563	0.000	0.000	0.000	0.000
11	A	242	LEU	0	-0.021	-0.004	12.441	2.129	2.129	0.000	0.000	0.000	0.000
12	A	243	VAL	0	-0.062	-0.030	14.703	1.657	1.657	0.000	0.000	0.000	0.000
13	A	244	ALA	0	-0.013	0.002	17.165	1.689	1.689	0.000	0.000	0.000	0.000
14	A	245	GLU	-1	-0.852	-0.904	19.146	-27.633	-27.633	0.000	0.000	0.000	0.000
15	A	246	PRO	0	-0.040	-0.022	20.863	0.432	0.432	0.000	0.000	0.000	0.000
16	A	247	GLU	-1	-0.917	-0.953	24.580	-24.357	-24.357	0.000	0.000	0.000	0.000
17	A	248	LYS	1	0.773	0.867	26.662	21.702	21.702	0.000	0.000	0.000	0.000
18	A	249	ILE	0	-0.004	0.001	29.002	0.520	0.520	0.000	0.000	0.000	0.000
19	A	250	TYR	0	-0.021	-0.001	32.432	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	251	ALA	0	0.017	-0.005	35.526	0.112	0.112	0.000	0.000	0.000	0.000
21	A	252	MET	0	-0.072	-0.033	37.979	0.325	0.325	0.000	0.000	0.000	0.000
22	A	253	PRO	0	0.024	0.029	40.761	0.284	0.284	0.000	0.000	0.000	0.000
23	A	254	ASP	-1	-0.792	-0.884	43.577	-12.860	-12.860	0.000	0.000	0.000	0.000
24	A	255	PRO	0	-0.029	-0.026	46.851	0.111	0.111	0.000	0.000	0.000	0.000
25	A	256	THR	0	-0.110	-0.072	48.945	0.334	0.334	0.000	0.000	0.000	0.000
26	A	257	VAL	0	0.000	0.007	49.978	0.279	0.279	0.000	0.000	0.000	0.000
27	A	258	PRO	0	-0.008	-0.009	50.923	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	259	ASP	-1	-0.830	-0.907	48.105	-13.596	-13.596	0.000	0.000	0.000	0.000
29	A	260	SER	0	-0.034	-0.026	48.871	0.233	0.233	0.000	0.000	0.000	0.000
30	A	261	ASP	-1	-0.807	-0.895	47.066	-13.052	-13.052	0.000	0.000	0.000	0.000
31	A	262	ILE	0	-0.024	-0.017	46.653	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	263	LYS	1	0.811	0.930	46.585	13.191	13.191	0.000	0.000	0.000	0.000
33	A	264	ALA	0	0.026	0.029	43.356	-0.304	-0.304	0.000	0.000	0.000	0.000
34	A	265	LEU	0	0.008	0.001	42.299	-0.454	-0.454	0.000	0.000	0.000	0.000
35	A	266	THR	0	0.016	-0.015	42.632	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	267	THR	0	-0.052	-0.035	40.500	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	268	LEU	0	-0.021	-0.011	37.097	-0.429	-0.429	0.000	0.000	0.000	0.000
38	A	269	CYS	0	-0.037	-0.014	38.207	-0.447	-0.447	0.000	0.000	0.000	0.000
39	A	270	ASP	-1	-0.827	-0.882	39.637	-15.758	-15.758	0.000	0.000	0.000	0.000
40	A	271	LEU	0	0.004	-0.007	34.146	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	272	ALA	0	0.009	0.009	34.831	-0.561	-0.561	0.000	0.000	0.000	0.000
42	A	273	ASP	-1	-0.864	-0.935	35.090	-16.738	-16.738	0.000	0.000	0.000	0.000
43	A	274	ARG	1	0.796	0.863	35.451	16.300	16.300	0.000	0.000	0.000	0.000
44	A	275	GLU	-1	-0.823	-0.906	30.208	-21.312	-21.312	0.000	0.000	0.000	0.000
45	A	276	LEU	0	-0.021	-0.001	30.894	-0.814	-0.814	0.000	0.000	0.000	0.000
46	A	277	VAL	0	-0.004	-0.001	31.843	-0.429	-0.429	0.000	0.000	0.000	0.000
47	A	278	VAL	0	-0.019	-0.006	27.761	-0.470	-0.470	0.000	0.000	0.000	0.000
48	A	279	ILE	0	-0.004	0.001	27.168	-0.988	-0.988	0.000	0.000	0.000	0.000
49	A	280	ILE	0	0.029	0.011	27.212	-0.838	-0.838	0.000	0.000	0.000	0.000
50	A	281	GLY	0	-0.031	-0.009	28.108	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	282	TRP	0	-0.029	-0.023	20.475	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	283	ALA	0	0.051	0.018	23.134	-1.199	-1.199	0.000	0.000	0.000	0.000
53	A	284	LYS	1	0.867	0.935	23.644	22.891	22.891	0.000	0.000	0.000	0.000
54	A	285	HIS	0	-0.052	-0.015	19.741	0.809	0.809	0.000	0.000	0.000	0.000
55	A	286	ILE	0	0.020	0.021	19.011	-2.075	-2.075	0.000	0.000	0.000	0.000
56	A	287	PRO	0	-0.021	-0.016	15.744	1.160	1.160	0.000	0.000	0.000	0.000
57	A	288	GLY	0	0.055	0.022	18.981	-0.450	-0.450	0.000	0.000	0.000	0.000
58	A	289	PHE	0	0.027	0.015	22.220	1.122	1.122	0.000	0.000	0.000	0.000
59	A	290	SER	0	-0.015	-0.016	24.321	0.851	0.851	0.000	0.000	0.000	0.000
60	A	291	THR	0	-0.087	-0.045	25.008	0.452	0.452	0.000	0.000	0.000	0.000
61	A	292	LEU	0	0.024	0.035	25.633	0.474	0.474	0.000	0.000	0.000	0.000
62	A	293	SER	0	0.005	-0.020	28.773	0.243	0.243	0.000	0.000	0.000	0.000
63	A	294	LEU	0	0.017	-0.012	31.927	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	295	ALA	0	0.033	0.027	33.992	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	296	ASP	-1	-0.727	-0.847	29.799	-20.125	-20.125	0.000	0.000	0.000	0.000
66	A	297	GLN	0	-0.076	-0.049	28.534	-0.414	-0.414	0.000	0.000	0.000	0.000
67	A	298	MET	0	-0.014	-0.016	30.358	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	299	SER	0	0.027	0.011	32.247	0.228	0.228	0.000	0.000	0.000	0.000
69	A	300	LEU	0	-0.025	-0.005	25.325	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	301	LEU	0	-0.027	-0.016	28.707	-0.193	-0.193	0.000	0.000	0.000	0.000
71	A	302	GLN	0	0.000	-0.024	30.277	0.078	0.078	0.000	0.000	0.000	0.000
72	A	303	SER	0	-0.025	-0.005	30.220	0.630	0.630	0.000	0.000	0.000	0.000
73	A	304	ALA	0	0.015	0.011	26.544	-0.188	-0.188	0.000	0.000	0.000	0.000
74	A	305	TRP	0	-0.010	-0.004	28.361	-0.553	-0.553	0.000	0.000	0.000	0.000
75	A	306	MET	0	0.011	0.021	30.038	-0.395	-0.395	0.000	0.000	0.000	0.000
76	A	307	GLU	-1	-0.874	-0.928	25.849	-23.272	-23.272	0.000	0.000	0.000	0.000
77	A	308	ILE	0	-0.019	-0.015	24.694	-0.715	-0.715	0.000	0.000	0.000	0.000
78	A	309	LEU	0	0.012	0.012	26.436	-0.449	-0.449	0.000	0.000	0.000	0.000
79	A	310	ILE	0	0.000	0.004	27.940	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	311	LEU	0	-0.008	-0.015	20.691	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	312	GLY	0	0.015	0.011	24.629	-0.867	-0.867	0.000	0.000	0.000	0.000
82	A	313	VAL	0	0.027	0.021	26.425	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	314	VAL	0	-0.039	-0.010	24.393	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	315	TYR	0	-0.024	-0.024	19.050	-0.209	-0.209	0.000	0.000	0.000	0.000
85	A	316	ARG	1	0.736	0.844	24.248	21.047	21.047	0.000	0.000	0.000	0.000
86	A	317	SER	0	0.043	0.013	27.182	0.777	0.777	0.000	0.000	0.000	0.000
87	A	318	LEU	0	-0.059	-0.022	21.740	0.249	0.249	0.000	0.000	0.000	0.000
88	A	319	SER	0	-0.068	-0.037	25.841	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	320	PHE	0	0.022	0.028	27.616	0.417	0.417	0.000	0.000	0.000	0.000
90	A	321	GLU	-1	-0.980	-1.001	30.551	-19.942	-19.942	0.000	0.000	0.000	0.000
91	A	322	ASP	-1	-0.934	-0.962	33.217	-17.516	-17.516	0.000	0.000	0.000	0.000
92	A	323	GLU	-1	-0.919	-0.957	34.110	-17.068	-17.068	0.000	0.000	0.000	0.000
93	A	324	LEU	0	-0.072	-0.043	31.384	-0.761	-0.761	0.000	0.000	0.000	0.000
94	A	325	VAL	0	0.010	0.011	30.631	0.609	0.609	0.000	0.000	0.000	0.000
95	A	326	TYR	0	-0.001	-0.019	31.456	-0.828	-0.828	0.000	0.000	0.000	0.000
96	A	327	ALA	0	0.030	0.012	32.682	-0.434	-0.434	0.000	0.000	0.000	0.000
97	A	328	ASP	-1	-0.826	-0.892	31.179	-20.230	-20.230	0.000	0.000	0.000	0.000
98	A	329	ASP	-1	-0.788	-0.893	33.900	-16.746	-16.746	0.000	0.000	0.000	0.000
99	A	330	TYR	0	-0.020	-0.030	36.430	0.526	0.526	0.000	0.000	0.000	0.000
100	A	331	ILE	0	0.025	0.022	34.396	-0.534	-0.534	0.000	0.000	0.000	0.000
101	A	332	MET	0	-0.003	0.014	36.577	0.395	0.395	0.000	0.000	0.000	0.000
102	A	333	ASP	-1	-0.729	-0.837	37.176	-15.631	-15.631	0.000	0.000	0.000	0.000
103	A	334	GLU	-1	-0.837	-0.911	39.433	-14.930	-14.930	0.000	0.000	0.000	0.000
104	A	335	ASP	-1	-0.859	-0.924	40.970	-13.765	-13.765	0.000	0.000	0.000	0.000
105	A	336	GLN	0	-0.036	-0.051	40.729	0.223	0.223	0.000	0.000	0.000	0.000
106	A	337	SER	0	-0.033	-0.030	39.359	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	338	LYS	1	0.739	0.864	41.582	14.270	14.270	0.000	0.000	0.000	0.000
108	A	339	LEU	0	-0.027	-0.011	44.975	0.217	0.217	0.000	0.000	0.000	0.000
109	A	340	ALA	0	0.002	0.003	42.590	0.213	0.213	0.000	0.000	0.000	0.000
110	A	341	GLY	0	0.012	0.012	44.322	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	342	LEU	0	-0.025	-0.020	38.978	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	343	LEU	0	-0.001	0.012	39.274	-0.452	-0.452	0.000	0.000	0.000	0.000
113	A	344	ASP	-1	-0.884	-0.950	38.780	-15.498	-15.498	0.000	0.000	0.000	0.000
114	A	345	LEU	0	-0.071	-0.026	36.211	-0.500	-0.500	0.000	0.000	0.000	0.000
115	A	346	ASN	0	0.070	0.012	34.717	-0.958	-0.958	0.000	0.000	0.000	0.000
116	A	347	ASN	0	0.058	0.023	34.251	-0.694	-0.694	0.000	0.000	0.000	0.000
117	A	348	ALA	0	-0.026	-0.014	32.657	-0.457	-0.457	0.000	0.000	0.000	0.000
118	A	349	ILE	0	-0.002	0.004	30.072	-0.896	-0.896	0.000	0.000	0.000	0.000
119	A	350	LEU	0	0.069	0.033	29.493	-0.966	-0.966	0.000	0.000	0.000	0.000
120	A	351	GLN	0	-0.066	-0.022	29.639	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	352	LEU	0	-0.035	-0.021	25.224	-0.860	-0.860	0.000	0.000	0.000	0.000
122	A	353	VAL	0	0.031	0.029	25.272	-1.183	-1.183	0.000	0.000	0.000	0.000
123	A	354	LYS	1	0.960	0.984	25.681	20.065	20.065	0.000	0.000	0.000	0.000
124	A	355	LYS	1	0.872	0.942	22.454	24.166	24.166	0.000	0.000	0.000	0.000
125	A	356	TYR	0	0.050	-0.009	19.601	-0.839	-0.839	0.000	0.000	0.000	0.000
126	A	357	LYS	1	0.901	0.953	21.022	20.332	20.332	0.000	0.000	0.000	0.000
127	A	358	SER	0	-0.083	-0.029	22.129	-0.905	-0.905	0.000	0.000	0.000	0.000
128	A	359	MET	0	-0.061	-0.039	17.369	-0.169	-0.169	0.000	0.000	0.000	0.000
129	A	360	LYS	1	0.945	0.982	17.220	27.893	27.893	0.000	0.000	0.000	0.000
130	A	361	LEU	0	0.008	0.018	16.304	-2.179	-2.179	0.000	0.000	0.000	0.000
131	A	362	GLU	-1	-0.751	-0.844	11.852	-49.302	-49.302	0.000	0.000	0.000	0.000
132	A	363	LYS	1	0.977	0.997	15.843	31.502	31.502	0.000	0.000	0.000	0.000
133	A	364	GLU	-1	-0.768	-0.875	10.678	-44.335	-44.335	0.000	0.000	0.000	0.000
134	A	365	GLU	-1	-0.725	-0.786	12.025	-44.403	-44.403	0.000	0.000	0.000	0.000
135	A	366	PHE	0	0.012	0.007	14.155	1.197	1.197	0.000	0.000	0.000	0.000
136	A	367	VAL	0	-0.003	-0.006	15.586	1.266	1.266	0.000	0.000	0.000	0.000
137	A	368	THR	0	-0.015	-0.025	12.308	0.177	0.177	0.000	0.000	0.000	0.000
138	A	369	LEU	0	-0.027	-0.021	15.468	1.042	1.042	0.000	0.000	0.000	0.000
139	A	370	LYS	1	0.845	0.916	17.814	29.626	29.626	0.000	0.000	0.000	0.000
140	A	371	ALA	0	0.006	0.008	17.534	1.210	1.210	0.000	0.000	0.000	0.000
141	A	372	ILE	0	-0.025	-0.020	14.535	0.936	0.936	0.000	0.000	0.000	0.000
142	A	373	ALA	0	-0.007	-0.002	19.061	1.075	1.075	0.000	0.000	0.000	0.000
143	A	374	LEU	0	-0.005	-0.002	22.517	1.067	1.067	0.000	0.000	0.000	0.000
144	A	375	ALA	0	0.012	0.016	20.748	0.968	0.968	0.000	0.000	0.000	0.000
145	A	376	ASN	0	-0.055	-0.024	21.439	0.200	0.200	0.000	0.000	0.000	0.000
146	A	377	SER	0	-0.001	-0.011	23.516	0.644	0.644	0.000	0.000	0.000	0.000
147	A	378	ASP	-1	-0.894	-0.926	27.000	-21.805	-21.805	0.000	0.000	0.000	0.000
148	A	379	SER	0	0.020	0.016	29.061	0.890	0.890	0.000	0.000	0.000	0.000
149	A	380	MET	0	-0.024	-0.026	31.865	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	381	HIS	0	-0.079	-0.044	34.512	0.476	0.476	0.000	0.000	0.000	0.000
151	A	382	ILE	0	-0.051	-0.009	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	383	GLU	-1	-0.888	-0.912	32.907	-17.287	-17.287	0.000	0.000	0.000	0.000
153	A	384	ASP	-1	-0.883	-0.946	29.225	-21.553	-21.553	0.000	0.000	0.000	0.000
154	A	385	VAL	0	0.022	-0.008	28.483	-0.869	-0.869	0.000	0.000	0.000	0.000
155	A	386	GLU	-1	-0.956	-0.965	26.338	-22.466	-22.466	0.000	0.000	0.000	0.000
156	A	387	ALA	0	-0.022	-0.017	24.663	-1.416	-1.416	0.000	0.000	0.000	0.000
157	A	388	VAL	0	0.012	0.007	23.813	-1.345	-1.345	0.000	0.000	0.000	0.000
158	A	389	GLN	0	-0.011	-0.004	20.781	-0.646	-0.646	0.000	0.000	0.000	0.000
159	A	390	LYS	1	0.819	0.901	19.119	28.742	28.742	0.000	0.000	0.000	0.000
160	A	391	LEU	0	0.018	0.013	19.090	-1.950	-1.950	0.000	0.000	0.000	0.000
161	A	392	GLN	0	-0.002	-0.025	18.512	-2.065	-2.065	0.000	0.000	0.000	0.000
162	A	393	ASP	-1	-0.921	-0.944	16.606	-36.827	-36.827	0.000	0.000	0.000	0.000
163	A	394	VAL	0	0.033	0.015	14.600	-2.823	-2.823	0.000	0.000	0.000	0.000
164	A	395	LEU	0	-0.012	-0.010	13.496	-3.558	-3.558	0.000	0.000	0.000	0.000
165	A	396	HIS	0	0.002	0.002	13.250	-2.902	-2.902	0.000	0.000	0.000	0.000
166	A	397	GLU	-1	-0.921	-0.960	9.989	-52.976	-52.976	0.000	0.000	0.000	0.000
167	A	398	ALA	0	-0.046	-0.020	8.835	-6.758	-6.758	0.000	0.000	0.000	0.000
168	A	399	LEU	0	0.012	0.006	8.591	-5.815	-5.815	0.000	0.000	0.000	0.000
169	A	400	GLN	0	-0.036	-0.017	7.789	-3.933	-3.933	0.000	0.000	0.000	0.000
172	A	403	GLU	0	-0.051	-0.077	5.483	-4.787	-4.787	0.000	0.000	0.000	0.000
176	A	407	HIS	1	0.758	0.852	6.277	58.982	58.982	0.000	0.000	0.000	0.000
177	A	408	MET	0	-0.005	-0.006	5.020	-0.852	-0.852	0.000	0.000	0.000	0.000
178	A	409	GLU	-1	-0.836	-0.896	7.366	-46.554	-46.554	0.000	0.000	0.000	0.000
179	A	410	ASP	-1	-0.810	-0.892	10.198	-34.779	-34.779	0.000	0.000	0.000	0.000
180	A	411	PRO	0	0.031	0.018	9.110	-1.340	-1.340	0.000	0.000	0.000	0.000
181	A	412	ARG	1	0.914	0.950	10.114	35.356	35.356	0.000	0.000	0.000	0.000
182	A	413	ARG	1	0.764	0.859	10.964	44.613	44.613	0.000	0.000	0.000	0.000
183	A	414	ALA	0	0.058	0.024	10.211	1.844	1.844	0.000	0.000	0.000	0.000
184	A	415	GLY	0	0.029	0.020	12.247	2.104	2.104	0.000	0.000	0.000	0.000
185	A	416	LYS	1	0.828	0.876	15.208	37.113	37.113	0.000	0.000	0.000	0.000
186	A	417	MET	0	-0.001	0.013	13.650	2.623	2.623	0.000	0.000	0.000	0.000
187	A	418	LEU	0	0.061	0.055	15.352	1.826	1.826	0.000	0.000	0.000	0.000
188	A	419	MET	0	-0.060	-0.031	18.067	1.427	1.427	0.000	0.000	0.000	0.000
189	A	420	THR	0	-0.098	-0.064	19.255	1.659	1.659	0.000	0.000	0.000	0.000
190	A	421	LEU	0	0.081	0.045	19.316	1.197	1.197	0.000	0.000	0.000	0.000
191	A	422	PRO	0	0.001	0.003	23.024	1.008	1.008	0.000	0.000	0.000	0.000
192	A	423	LEU	0	-0.007	0.001	25.915	0.727	0.727	0.000	0.000	0.000	0.000
193	A	424	LEU	0	0.007	0.027	23.583	0.766	0.766	0.000	0.000	0.000	0.000
194	A	425	ARG	1	0.855	0.898	26.439	22.880	22.880	0.000	0.000	0.000	0.000
195	A	426	GLN	0	-0.032	-0.007	28.732	0.538	0.538	0.000	0.000	0.000	0.000
196	A	427	THR	0	-0.042	-0.048	30.225	0.919	0.919	0.000	0.000	0.000	0.000
197	A	428	SER	0	0.027	0.012	29.960	0.787	0.787	0.000	0.000	0.000	0.000
198	A	429	THR	0	0.010	-0.010	31.954	0.557	0.557	0.000	0.000	0.000	0.000
199	A	430	LYS	1	0.898	0.954	34.467	18.112	18.112	0.000	0.000	0.000	0.000
200	A	431	ALA	0	0.045	0.024	34.479	0.504	0.504	0.000	0.000	0.000	0.000
201	A	432	VAL	0	0.030	0.013	34.554	0.405	0.405	0.000	0.000	0.000	0.000
202	A	433	GLN	0	0.015	0.009	37.288	0.743	0.743	0.000	0.000	0.000	0.000
203	A	434	HIS	0	-0.017	-0.004	39.755	0.382	0.382	0.000	0.000	0.000	0.000
204	A	435	PHE	0	0.050	0.003	38.206	0.345	0.345	0.000	0.000	0.000	0.000
205	A	436	TYR	0	0.013	0.016	41.289	0.369	0.369	0.000	0.000	0.000	0.000
206	A	437	ASN	0	-0.015	-0.021	42.992	0.571	0.571	0.000	0.000	0.000	0.000
207	A	438	ILE	0	0.017	0.010	42.912	0.308	0.308	0.000	0.000	0.000	0.000
208	A	439	LYS	1	0.822	0.901	43.816	14.152	14.152	0.000	0.000	0.000	0.000
209	A	440	LEU	0	-0.102	-0.045	46.460	0.301	0.301	0.000	0.000	0.000	0.000
210	A	441	GLU	-1	-0.989	-0.989	49.134	-12.428	-12.428	0.000	0.000	0.000	0.000
211	A	442	GLY	0	-0.028	-0.008	49.884	0.267	0.267	0.000	0.000	0.000	0.000
212	A	443	LYS	1	0.914	0.951	50.946	12.104	12.104	0.000	0.000	0.000	0.000
213	A	444	VAL	0	0.010	0.016	45.009	0.075	0.075	0.000	0.000	0.000	0.000
214	A	445	PRO	0	-0.039	-0.015	47.604	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	446	MET	0	-0.012	-0.001	43.435	-0.377	-0.377	0.000	0.000	0.000	0.000
216	A	447	HIS	0	-0.021	-0.002	41.618	0.429	0.429	0.000	0.000	0.000	0.000
217	A	448	LYS	1	0.980	0.974	42.381	14.575	14.575	0.000	0.000	0.000	0.000
218	A	449	LEU	0	0.010	0.020	34.830	0.036	0.036	0.000	0.000	0.000	0.000
219	A	450	PHE	0	0.055	-0.005	36.999	-0.258	-0.258	0.000	0.000	0.000	0.000
220	A	451	LEU	0	-0.032	-0.018	39.159	0.006	0.006	0.000	0.000	0.000	0.000
221	A	452	GLU	-1	-0.954	-0.983	38.347	-16.470	-16.470	0.000	0.000	0.000	0.000
222	A	453	MET	0	-0.034	-0.022	34.754	-0.331	-0.331	0.000	0.000	0.000	0.000
223	A	454	LEU	0	-0.040	-0.013	37.406	-0.142	-0.142	0.000	0.000	0.000	0.000
224	A	455	GLU	-1	-0.905	-0.933	39.788	-13.732	-13.732	0.000	0.000	0.000	0.000
225	A	456	ALA	0	-0.019	0.006	37.462	0.264	0.264	0.000	0.000	0.000	0.000
226	A	457	LYS	1	0.867	0.927	39.352	14.597	14.597	0.000	0.000	0.000	0.000
227	A	458	VAL	-1	-0.866	-0.913	35.189	-16.681	-16.681	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:232:LYS)