FMO DATABASE

FMODB ID: LPG1P

Calculation Name: 1XP6-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: AIU

PDB ID: 1XP6

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	AIU=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3181747.35222
FMO2-HF: Nuclear repulsion	3082548.119137
FMO2-HF: Total energy	-99199.233084
FMO2-MP2: Total energy	-99478.312799

3D Structure

Snapshot

Ligand structure

AIU

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.
-341.432	-301.698	121.574	-54.824	-106.481	0.245

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

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

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.
-341.432	-301.698	121.574	-54.824	-106.481	-0.245

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / 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	0.875	29.645	9.604	9.604	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.114	25.000	0.274	0.274	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.016	29.165	-0.027	-0.027	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.111	26.859	-0.305	-0.305	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.894	25.786	-9.238	-9.238	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.003	25.918	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.002	21.985	-0.435	-0.435	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.030	21.322	-0.478	-0.478	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.002	20.745	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.035	21.254	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.048	17.093	-0.571	-0.571	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.032	16.403	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.930	16.892	-11.927	-11.927	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.100	15.832	-0.335	-0.335	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.796	11.545	-17.842	-17.842	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.028	8.370	0.027	0.027	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.002	10.161	0.809	0.809	0.000	0.000	0.000	0.000
18	A	326	ILE	0	-0.001	7.687	-1.620	-1.620	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.038	6.314	0.988	0.988	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.048	7.435	0.556	0.556	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.001	7.138	-2.340	-2.340	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.913	8.257	-21.610	-21.610	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.069	10.337	-0.443	-0.443	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.790	13.017	-12.997	-12.997	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.018	16.162	0.096	0.096	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.095	17.196	0.702	0.702	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.816	18.267	13.305	13.305	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.017	18.359	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.057	11.110	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.036	15.087	-0.734	-0.734	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.834	16.039	-14.034	-14.034	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.014	12.144	-0.635	-0.635	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.004	9.095	-1.104	-1.104	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.062	6.270	-1.173	-1.173	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.029	3.304	-4.033	-2.446	0.599	-0.545	-1.640	0.001
36	A	344	GLY	0	-0.019	4.447	-5.045	-4.862	-0.001	-0.016	-0.166	0.000
37	A	345	LEU	0	0.039	6.801	-2.714	-2.714	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.014	2.361	-7.678	-3.936	4.222	-1.847	-6.117	0.012
39	A	347	THR	0	0.001	2.090	-11.479	-7.441	5.638	-3.334	-6.342	-0.015
40	A	348	ASN	0	-0.062	3.308	-7.652	-7.678	0.045	0.658	-0.677	-0.002
41	A	349	LEU	0	-0.054	2.354	-1.360	0.290	1.230	-0.537	-2.343	0.003
42	A	350	ALA	0	0.041	3.029	-4.598	-1.037	1.957	-1.311	-4.207	0.008
43	A	351	ASP	-1	-0.841	1.582	-122.807	-127.046	24.001	-11.996	-7.766	-0.116
44	A	352	ARG	1	0.884	3.932	33.346	33.780	0.001	-0.087	-0.348	0.000
45	A	353	GLU	-1	-0.753	1.663	-65.768	-67.625	17.744	-9.856	-6.031	-0.116
46	A	354	LEU	0	-0.004	2.116	3.153	1.680	5.408	-0.665	-3.270	-0.004
47	A	355	VAL	0	0.031	4.952	3.303	3.408	-0.001	-0.004	-0.100	0.000
48	A	356	HIS	0	-0.019	8.297	3.431	3.431	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.035	5.329	2.075	2.075	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.063	7.282	2.043	2.043	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.036	9.959	2.027	2.027	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.005	10.935	0.855	0.855	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.043	11.253	1.224	1.224	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.931	13.172	18.947	18.947	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.887	15.780	15.178	15.178	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.024	15.407	0.857	0.857	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.025	18.097	0.163	0.163	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.025	21.090	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.029	12.255	0.040	0.040	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.001	16.931	-0.248	-0.248	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.959	18.790	-11.483	-11.483	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.066	17.035	0.345	0.345	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.088	19.080	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.049	14.738	-0.315	-0.315	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.015	14.509	-1.418	-1.418	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.818	14.394	-15.618	-15.618	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.041	13.315	-1.482	-1.482	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.016	9.328	-1.556	-1.556	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.027	9.646	-2.608	-2.608	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.044	11.114	-0.990	-0.990	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.015	7.151	-0.999	-0.999	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.938	6.383	-32.030	-32.030	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.104	7.030	-1.390	-1.390	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.036	8.888	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.030	2.093	-12.582	-8.391	5.907	-2.161	-7.938	-0.023
76	A	384	LEU	0	0.000	2.176	-2.787	-0.563	1.685	-0.602	-3.307	-0.005
77	A	385	GLU	-1	-0.808	5.502	-17.234	-17.234	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.015	7.112	2.161	2.161	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.029	2.523	-2.365	1.473	1.591	-1.342	-4.087	0.009
80	A	388	MET	0	-0.039	2.711	1.975	5.348	0.797	-1.085	-3.086	-0.004
81	A	389	ILE	0	0.009	3.955	2.048	2.197	0.000	-0.006	-0.143	0.000
82	A	390	GLY	0	0.048	5.325	1.184	1.184	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.015	2.873	-2.446	0.408	1.197	-0.872	-3.179	0.006
84	A	392	VAL	0	-0.036	4.920	0.248	0.353	-0.001	-0.011	-0.093	0.000
85	A	393	TRP	0	0.020	7.829	0.783	0.783	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.804	2.228	15.183	17.293	1.884	-1.637	-2.357	0.022
87	A	395	SER	0	-0.031	7.781	0.286	0.286	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.004	10.487	0.564	0.564	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.966	13.426	-10.862	-10.862	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.030	12.805	0.386	0.386	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.010	14.245	-0.295	-0.295	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.032	14.351	0.118	0.118	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.902	11.398	11.802	11.802	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.029	5.314	0.108	0.108	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.012	8.702	-0.260	-0.260	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.009	2.305	-5.758	-1.802	4.185	-1.458	-6.682	0.013
97	A	405	ALA	0	0.054	4.385	-3.278	-3.048	0.000	-0.021	-0.208	0.000
98	A	406	PRO	0	0.020	6.968	1.040	1.040	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	9.838	0.163	0.163	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.031	5.461	-0.294	-0.294	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.023	8.274	-0.168	-0.168	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.035	6.664	0.170	0.170	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.806	9.808	-12.981	-12.981	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.853	9.834	12.589	12.589	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.066	10.442	-0.350	-0.350	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.081	10.269	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.087	6.875	-0.980	-0.980	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.876	7.450	11.880	11.880	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.101	9.099	0.364	0.364	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.029	5.378	-0.297	-0.297	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.873	7.014	-18.999	-18.999	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.073	6.444	-2.160	-2.160	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.054	2.129	-4.270	-3.145	1.879	-0.592	-2.411	0.000
114	A	422	VAL	0	-0.065	4.444	1.473	1.583	-0.001	-0.004	-0.104	0.000
115	A	423	GLU	-1	-0.828	7.090	-16.245	-16.245	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.008	2.662	-2.322	0.736	1.429	-1.206	-3.281	0.015
117	A	425	PHE	0	0.034	3.185	0.628	1.370	0.018	-0.084	-0.676	0.000
118	A	426	ASP	-1	-0.769	6.814	-13.058	-13.058	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.051	7.406	0.817	0.817	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.068	4.088	-0.262	0.478	0.043	-0.120	-0.663	0.000
121	A	429	LEU	0	-0.025	8.476	0.520	0.520	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.023	10.948	0.536	0.536	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.003	10.218	0.379	0.379	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.010	10.382	0.437	0.437	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.080	12.067	0.522	0.522	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.970	15.251	11.054	11.054	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.048	10.826	0.352	0.352	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.955	14.658	11.629	11.629	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.089	17.583	0.356	0.356	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.068	18.612	0.193	0.193	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.013	19.912	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.046	14.156	0.138	0.138	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.008	17.869	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.058	15.721	-0.366	-0.366	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.883	16.351	-11.167	-11.167	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.757	18.431	-10.640	-10.640	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.011	8.908	-0.425	-0.425	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.013	13.756	-0.659	-0.659	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.040	14.941	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.005	14.244	-0.301	-0.301	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.811	9.032	17.967	17.967	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.047	12.695	-1.183	-1.183	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.020	15.562	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.029	10.433	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.024	11.162	-0.533	-0.533	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.015	13.336	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.001	16.626	0.743	0.743	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.077	12.630	0.788	0.788	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.062	13.924	-0.181	-0.181	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.003	14.633	0.468	0.468	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.071	18.206	0.754	0.754	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.009	15.094	0.516	0.516	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.014	16.189	-0.298	-0.298	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.009	18.374	0.627	0.627	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.057	20.894	0.685	0.685	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.033	23.718	0.063	0.063	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.012	25.206	0.367	0.367	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.071	27.478	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.006	23.366	11.759	11.759	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.011	22.617	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.024	24.100	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.921	26.657	-9.897	-9.897	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.774	20.352	-13.208	-13.208	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.921	21.948	11.727	11.727	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.860	23.446	-9.938	-9.938	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.023	21.928	0.597	0.597	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.027	18.659	0.008	0.008	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.004	22.185	0.002	0.002	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.877	24.665	10.388	10.388	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.057	21.453	0.222	0.222	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.018	19.617	0.000	0.000	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.863	23.273	-10.010	-10.010	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.832	25.398	9.929	9.929	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.001	19.265	0.167	0.167	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.027	23.123	0.075	0.075	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.904	24.757	-9.162	-9.162	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.081	23.067	0.279	0.279	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.019	19.744	0.186	0.186	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.008	23.784	0.226	0.226	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.002	26.891	0.349	0.349	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.022	21.754	0.241	0.241	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.054	22.886	0.291	0.291	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.005	27.122	0.231	0.231	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.937	25.918	9.360	9.360	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.044	27.097	0.130	0.130	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.024	29.240	0.118	0.118	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.018	26.471	0.123	0.123	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	31.205	0.026	0.026	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.061	32.154	-0.176	-0.176	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.008	32.191	-0.145	-0.145	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.037	29.377	-0.192	-0.192	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.007	28.013	-0.366	-0.366	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.040	27.031	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.052	27.042	-0.302	-0.302	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.767	20.879	9.785	9.785	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.034	22.537	-0.380	-0.380	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.026	22.154	-0.413	-0.413	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.054	21.330	-0.443	-0.443	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.007	17.857	-0.386	-0.386	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.050	17.357	-0.575	-0.575	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.019	18.278	-0.442	-0.442	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.065	13.553	-0.317	-0.317	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.051	13.329	-0.608	-0.608	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.016	14.205	-0.724	-0.724	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.014	13.421	-0.663	-0.663	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	8.595	-0.516	-0.516	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.952	9.218	16.692	16.692	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.047	9.549	-1.157	-1.157	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.008	6.737	-0.421	-0.421	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.061	5.181	-1.954	-1.954	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.014	5.351	-2.821	-2.821	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.934	6.612	16.386	16.386	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.034	2.336	-1.293	-0.680	2.802	-1.662	-1.753	0.009
214	A	522	MET	0	-0.021	2.990	-2.883	-3.668	0.233	1.709	-1.158	-0.004
215	A	523	GLU	-1	-0.959	5.120	-20.053	-19.991	-0.001	-0.005	-0.056	0.000
216	A	524	HIS	0	-0.038	1.829	-25.655	-30.368	17.243	-6.431	-6.098	-0.059
217	A	525	LEU	0	0.030	2.843	-8.683	-2.983	1.853	-1.589	-5.963	0.013
218	A	526	TYR	0	0.001	4.684	-2.971	-2.702	0.000	-0.018	-0.250	0.000
219	A	527	SER	0	-0.063	6.638	3.108	3.108	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.080	5.177	1.851	1.851	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.946	6.746	29.159	29.159	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.073	1.849	-3.424	-4.080	4.394	-1.338	-2.401	0.003
223	A	531	LYS	1	0.953	1.942	59.519	57.857	10.594	-2.763	-6.168	0.000
224	A	532	ASN	0	0.028	2.958	-8.584	-7.066	0.220	-0.603	-1.136	-0.007
225	A	533	VAL	0	-0.015	5.410	4.302	4.302	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.016	5.344	-2.600	-2.600	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.006	5.650	-4.192	-4.192	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.022	2.654	-3.570	-2.080	0.729	-0.351	-1.868	-0.005
229	A	537	TYR	0	0.022	5.443	0.934	0.934	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.828	8.719	-22.531	-22.531	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.041	2.456	-0.747	-0.481	0.960	-0.155	-1.071	-0.003
232	A	540	LEU	0	-0.032	4.440	0.016	0.162	-0.001	-0.006	-0.140	0.000
233	A	541	LEU	0	-0.035	7.203	1.986	1.986	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.988	9.224	-19.128	-19.128	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.119	4.270	0.054	0.154	-0.001	-0.008	-0.092	0.000
236	A	544	LEU	-1	-0.945	9.971	-17.330	-17.330	0.000	0.000	0.000	0.000
238	A	1008	HOH	0	-0.016	2.415	-0.091	0.785	1.093	-0.863	-1.105	0.004

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