FMO DATABASE

FMODB ID: 3P8YX

Calculation Name: 1XP1-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-2-(4-{2-[(3r,4r)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6- ol

ligand 3-letter code: AIH

PDB ID: 1XP1

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (antagonist templeate: 1YIM)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge	AIH=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3177598.939167
FMO2-HF: Nuclear repulsion	3078399.659932
FMO2-HF: Total energy	-99199.279235
FMO2-MP2: Total energy	-99478.297286

3D Structure

Snapshot

Ligand structure

AIH

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.
-339.690	-296.177	112.698	-50.750	-105.464	0.255

Interactive mode: IFIE and PIEDA for fragment #237(A:600:AIH)

Summations of interaction energy for fragment #237(A:600:AIH)

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.
-339.69	-296.177	112.698	-50.75	-105.464	-0.255

Interaction energy analysis for fragmet #237(A:600:AIH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : ******

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].	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].
1	A	309	SER	1	0.857	29.681	9.547	9.547	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.126	24.937	0.286	0.286	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.029	29.042	-0.021	-0.021	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.096	26.761	-0.314	-0.314	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.877	25.679	-9.210	-9.210	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.014	25.916	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.003	21.893	-0.405	-0.405	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.035	21.309	-0.462	-0.462	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.025	20.721	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.026	21.280	-0.252	-0.252	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.040	17.119	-0.519	-0.519	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.030	16.289	-0.575	-0.575	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.937	16.847	-11.880	-11.880	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.088	15.774	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.791	11.357	-17.812	-17.812	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.032	8.345	0.007	0.007	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.003	9.863	0.863	0.863	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.005	7.664	-1.653	-1.653	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.036	6.275	0.979	0.979	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.053	7.561	0.687	0.687	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.013	7.210	-2.512	-2.512	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.903	8.303	-21.807	-21.807	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.071	10.421	-0.571	-0.571	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.802	12.995	-13.215	-13.215	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.020	16.102	0.093	0.093	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.085	17.188	0.712	0.712	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.831	18.253	13.445	13.445	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.014	18.280	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.064	10.915	-0.517	-0.517	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.030	15.040	-0.611	-0.611	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.865	16.269	-14.033	-14.033	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.017	12.037	-0.645	-0.645	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.000	9.237	-1.146	-1.146	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.057	6.187	-1.141	-1.141	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.043	3.490	-3.304	-2.034	0.307	-0.344	-1.233	0.000
36	A	344	GLY	0	-0.011	4.414	-5.165	-4.975	-0.001	-0.017	-0.172	0.000
37	A	345	LEU	0	0.045	6.957	-2.469	-2.469	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.024	2.394	-7.500	-3.605	3.594	-1.743	-5.746	0.011
39	A	347	THR	0	-0.015	2.238	-10.594	-6.402	4.369	-2.852	-5.710	-0.015
40	A	348	ASN	0	-0.036	3.465	-6.909	-6.859	0.027	0.419	-0.495	0.000
41	A	349	LEU	0	-0.065	2.268	-0.993	0.576	1.647	-0.612	-2.604	0.003
42	A	350	ALA	0	0.040	2.888	-4.383	-0.767	1.759	-1.277	-4.099	0.007
43	A	351	ASP	-1	-0.865	1.676	-120.332	-119.556	16.573	-9.538	-7.812	-0.109
44	A	352	ARG	1	0.871	3.667	33.893	34.292	0.001	0.000	-0.400	0.000
45	A	353	GLU	-1	-0.749	1.699	-64.792	-65.141	15.501	-9.180	-5.972	-0.113
46	A	354	LEU	0	-0.001	2.144	3.684	0.675	8.131	-0.946	-4.175	-0.004
47	A	355	VAL	0	0.044	4.493	3.293	3.414	0.000	-0.019	-0.103	0.000
48	A	356	HIS	0	-0.013	7.625	3.496	3.496	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.035	4.981	2.155	2.155	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.062	7.169	2.014	2.014	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.030	9.490	2.063	2.063	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.017	10.861	0.874	0.874	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.049	11.164	1.244	1.244	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.925	13.049	18.691	18.691	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.887	15.492	15.070	15.070	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.015	15.260	0.812	0.812	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.043	17.986	0.206	0.206	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.028	21.033	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.017	12.327	0.093	0.093	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.008	17.056	-0.204	-0.204	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.957	18.801	-11.439	-11.439	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.069	17.116	0.319	0.319	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.083	19.448	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.068	14.958	-0.298	-0.298	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.021	14.665	-1.374	-1.374	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.816	14.803	-15.446	-15.446	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.055	13.397	-1.424	-1.424	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.013	9.351	-1.459	-1.459	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.022	10.232	-2.455	-2.455	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.045	11.643	-1.004	-1.004	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.015	7.268	-0.988	-0.988	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.939	7.053	-30.871	-30.871	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.102	7.800	-1.286	-1.286	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.032	9.601	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.037	2.115	-13.200	-9.394	7.116	-2.312	-8.610	-0.026
76	A	384	LEU	0	-0.006	2.178	-2.950	-0.768	1.504	-0.554	-3.132	-0.004
77	A	385	GLU	-1	-0.795	5.450	-17.218	-17.218	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.016	7.082	2.134	2.134	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.026	2.601	-2.775	1.305	1.788	-1.418	-4.450	0.008
80	A	388	MET	0	-0.037	2.728	1.848	5.220	0.829	-1.092	-3.109	-0.004
81	A	389	ILE	0	0.013	3.902	2.082	2.231	0.000	-0.002	-0.147	0.000
82	A	390	GLY	0	0.052	5.222	1.145	1.145	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.009	2.863	-2.380	0.385	1.334	-0.824	-3.276	0.005
84	A	392	VAL	0	-0.029	4.871	0.215	0.324	-0.001	-0.012	-0.097	0.000
85	A	393	TRP	0	0.010	7.740	0.792	0.792	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.766	2.238	15.312	17.637	1.812	-1.686	-2.451	0.023
87	A	395	SER	0	-0.010	7.730	0.230	0.230	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.017	10.403	0.568	0.568	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.961	13.296	-10.902	-10.902	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.033	12.575	0.423	0.423	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.004	14.191	-0.309	-0.309	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.039	14.220	0.107	0.107	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.900	11.369	12.023	12.023	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.039	5.366	0.144	0.144	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.007	8.697	-0.323	-0.323	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.007	2.271	-5.808	-2.087	4.919	-1.566	-7.074	0.013
97	A	405	ALA	0	0.056	4.417	-3.186	-2.951	0.000	-0.020	-0.214	0.000
98	A	406	PRO	0	0.024	7.020	0.990	0.990	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.000	9.934	0.239	0.239	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.035	5.463	-0.328	-0.328	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.024	8.178	-0.210	-0.210	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.050	6.662	0.179	0.179	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.817	9.825	-13.109	-13.109	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.861	9.786	12.586	12.586	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.042	10.313	-0.564	-0.564	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.052	10.262	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.078	6.953	-1.027	-1.027	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.886	7.443	11.970	11.970	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.087	9.476	0.437	0.437	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.025	5.093	-0.409	-0.409	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.918	7.122	-18.992	-18.992	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.116	6.473	-2.273	-2.273	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.051	2.142	-4.224	-3.072	1.676	-0.559	-2.269	0.000
114	A	422	VAL	0	-0.056	4.360	1.472	1.592	-0.001	-0.005	-0.114	0.000
115	A	423	GLU	-1	-0.816	7.167	-16.196	-16.196	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.003	2.571	-2.366	0.550	1.819	-1.276	-3.459	0.016
117	A	425	PHE	0	0.020	3.108	0.519	1.315	0.026	-0.095	-0.726	0.000
118	A	426	ASP	-1	-0.751	6.733	-13.117	-13.117	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	7.216	0.769	0.769	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.068	4.029	-0.361	0.421	0.045	-0.131	-0.696	0.000
121	A	429	LEU	0	-0.053	8.456	0.514	0.514	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.026	10.813	0.520	0.520	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.010	10.160	0.388	0.388	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.011	10.283	0.425	0.425	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.047	11.977	0.495	0.495	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.980	15.139	11.085	11.085	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.036	10.738	0.357	0.357	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.954	14.567	11.675	11.675	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.068	17.442	0.406	0.406	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.080	18.627	0.193	0.193	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.004	19.720	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.053	14.090	0.127	0.127	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.005	17.872	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.053	15.670	-0.367	-0.367	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.882	16.348	-11.164	-11.164	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.766	18.376	-10.649	-10.649	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.009	8.901	-0.401	-0.401	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.025	13.765	-0.669	-0.669	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.030	14.888	-0.304	-0.304	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.014	14.214	-0.310	-0.310	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.816	9.100	17.865	17.865	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.023	12.669	-0.912	-0.912	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.024	15.552	-0.205	-0.205	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.023	10.505	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.017	11.168	-0.530	-0.530	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.012	13.443	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.002	16.647	0.717	0.717	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.071	13.286	0.793	0.793	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.038	14.612	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.013	15.426	0.429	0.429	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.073	18.792	0.736	0.736	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.007	15.801	0.557	0.557	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.013	16.766	-0.223	-0.223	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.016	17.725	0.663	0.663	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.010	20.954	0.643	0.643	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.019	24.119	0.052	0.052	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.002	25.272	0.375	0.375	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.063	27.818	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.994	23.222	11.753	11.753	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.011	23.354	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.017	24.560	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.888	27.036	-9.842	-9.842	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.776	20.761	-13.122	-13.122	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.927	22.536	11.687	11.687	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.874	23.839	-9.829	-9.829	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.020	21.887	0.594	0.594	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.038	18.673	0.008	0.008	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.015	22.217	-0.214	-0.214	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.878	24.749	10.307	10.307	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.048	21.218	0.206	0.206	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.011	19.878	0.024	0.024	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.868	23.417	-9.963	-9.963	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.873	25.345	9.907	9.907	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.014	19.380	0.179	0.179	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.020	23.069	0.042	0.042	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.903	24.704	-9.138	-9.138	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.094	23.125	0.275	0.275	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.026	19.723	0.174	0.174	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.017	23.789	0.239	0.239	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.020	26.952	0.341	0.341	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.028	21.746	0.215	0.215	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.037	22.756	0.283	0.283	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.006	27.084	0.225	0.225	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.947	25.867	9.360	9.360	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.057	26.984	0.146	0.146	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.006	29.110	0.108	0.108	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.022	26.529	0.120	0.120	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	31.199	0.037	0.037	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.064	32.091	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.007	32.128	-0.144	-0.144	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.030	29.340	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.004	27.995	-0.344	-0.344	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.054	26.990	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.062	26.980	-0.310	-0.310	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.780	20.914	9.763	9.763	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.023	22.547	-0.372	-0.372	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.028	22.066	-0.417	-0.417	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.046	21.252	-0.423	-0.423	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.012	17.569	-0.375	-0.375	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.032	17.227	-0.582	-0.582	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.019	18.231	-0.440	-0.440	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.058	13.400	-0.309	-0.309	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.038	13.329	-0.631	-0.631	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.035	14.228	-0.857	-0.857	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.012	13.349	-0.614	-0.614	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.005	8.573	-0.481	-0.481	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.954	9.285	16.582	16.582	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.042	9.607	-1.181	-1.181	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.002	6.711	-0.401	-0.401	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.077	5.170	-1.984	-1.984	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.017	5.393	-2.847	-2.847	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.936	6.504	16.431	16.431	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.032	2.395	-1.424	-0.724	2.528	-1.524	-1.705	0.009
214	A	522	MET	0	-0.013	3.013	-3.857	-4.307	0.284	1.350	-1.184	-0.004
215	A	523	GLU	-1	-0.955	5.177	-20.099	-20.024	-0.001	-0.004	-0.071	0.000
216	A	524	HIS	0	-0.049	1.814	-26.015	-30.320	17.021	-6.664	-6.052	-0.064
217	A	525	LEU	0	0.006	2.715	-9.247	-3.304	2.732	-1.753	-6.922	0.012
218	A	526	TYR	0	-0.060	4.647	-1.551	-1.359	0.000	-0.015	-0.177	0.000
219	A	527	SER	0	-0.063	6.581	3.420	3.420	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.007	4.938	0.229	0.229	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.910	7.313	27.366	27.366	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.041	2.490	-5.366	-7.702	7.474	-1.968	-3.169	-0.014
223	A	531	LYS	1	1.024	2.181	56.406	58.704	1.540	-0.741	-3.097	-0.001
224	A	532	ASN	0	-0.018	3.780	-8.102	-7.418	0.015	-0.200	-0.499	-0.001
225	A	533	VAL	0	-0.027	5.847	4.283	4.283	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.019	5.707	-2.286	-2.286	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.024	5.765	-3.848	-3.848	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.021	2.223	-1.575	-3.203	4.273	-0.424	-2.221	-0.007
229	A	537	TYR	0	0.015	4.994	0.601	0.660	-0.001	-0.001	-0.057	0.000
230	A	538	ASP	-1	-0.830	8.457	-22.579	-22.579	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.042	2.844	-1.018	-0.525	0.294	-0.119	-0.668	-0.001
232	A	540	LEU	0	-0.025	5.062	0.084	0.084	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.036	7.119	1.861	1.861	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.996	9.385	-19.000	-19.000	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.094	4.863	0.132	0.132	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.960	10.132	-17.189	-17.189	0.000	0.000	0.000	0.000
238	A	1007	HOH	0	-0.017	2.299	-0.159	0.399	1.765	-1.026	-1.297	0.005

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:AIH)