FMO DATABASE

FMODB ID: 7XV1P

Calculation Name: 1XPC-A-Xray7

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

PDB ID: 1XPC

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3172971.641505
FMO2-HF: Nuclear repulsion	3073811.24586
FMO2-HF: Total energy	-99160.395645
FMO2-MP2: Total energy	-99439.275019

3D Structure

Snapshot

Ligand structure

AIT

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.
-350.594	-302.809	104.413	-49.065	-103.136	0.259

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

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

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.
-350.594	-302.809	104.413	-49.065	-103.136	-0.259

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.744 / 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	0.854	30.422	9.552	9.552	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.133	25.288	0.267	0.267	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.013	29.223	-0.020	-0.020	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.110	26.921	-0.318	-0.318	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.887	25.788	-9.263	-9.263	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.012	25.947	-0.239	-0.239	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.004	22.045	-0.424	-0.424	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.009	21.168	-0.480	-0.480	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.036	20.749	-0.214	-0.214	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.016	21.211	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.006	16.963	-0.528	-0.528	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.044	16.358	-0.592	-0.592	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.949	17.029	-11.944	-11.944	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.084	15.906	-0.382	-0.382	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.808	11.531	-18.054	-18.054	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.025	8.461	0.059	0.059	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.006	10.026	0.853	0.853	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.016	7.751	-1.596	-1.596	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.045	6.354	1.002	1.002	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.048	7.476	0.482	0.482	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.003	7.428	-2.535	-2.535	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.909	8.390	-21.805	-21.805	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.092	10.411	-0.469	-0.469	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.810	12.968	-13.294	-13.294	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.013	15.946	0.137	0.137	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.063	17.218	0.732	0.732	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.838	18.479	13.936	13.936	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.020	18.489	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.057	10.973	-0.556	-0.556	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.045	15.185	-0.685	-0.685	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.837	16.656	-13.893	-13.893	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.003	12.183	-0.645	-0.645	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.008	9.108	-1.017	-1.017	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.082	6.364	-1.239	-1.239	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.049	3.264	-3.794	-2.031	0.385	-0.499	-1.649	0.002
36	A	344	GLY	0	-0.029	4.443	-5.128	-4.911	-0.001	-0.016	-0.200	0.000
37	A	345	LEU	0	0.021	6.817	-2.566	-2.566	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.014	2.342	-7.601	-3.968	4.032	-1.877	-5.788	0.011
39	A	347	THR	0	-0.017	2.268	-12.855	-7.920	4.816	-3.203	-6.548	-0.015
40	A	348	ASN	0	-0.014	3.275	-8.624	-8.370	0.045	0.511	-0.810	-0.002
41	A	349	LEU	0	-0.063	2.483	-1.585	0.160	1.302	-0.579	-2.468	0.003
42	A	350	ALA	0	0.033	2.703	-4.949	-1.146	2.362	-1.509	-4.657	0.007
43	A	351	ASP	-1	-0.861	1.940	-118.777	-111.971	9.264	-7.866	-8.204	-0.095
44	A	352	ARG	1	0.880	3.249	35.779	35.664	0.011	0.478	-0.374	-0.001
45	A	353	GLU	-1	-0.758	1.691	-65.993	-67.200	16.616	-9.234	-6.175	-0.116
46	A	354	LEU	0	0.009	2.204	2.513	2.707	2.868	-0.542	-2.520	-0.005
47	A	355	VAL	0	0.029	4.715	3.995	4.067	-0.001	-0.008	-0.064	0.000
48	A	356	HIS	0	-0.023	7.867	3.828	3.828	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.051	5.593	2.258	2.258	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.050	8.131	2.268	2.268	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.033	10.361	1.946	1.946	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.007	11.373	0.841	0.841	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.055	11.991	1.285	1.285	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.932	13.832	19.573	19.573	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.894	16.453	15.326	15.326	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.026	15.691	0.818	0.818	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.032	18.524	0.162	0.162	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.027	21.699	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.051	13.162	0.033	0.033	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.013	18.151	-0.207	-0.207	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.965	19.954	-11.546	-11.546	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.057	17.765	0.330	0.330	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.072	20.082	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.046	14.745	-0.334	-0.334	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.081	15.394	-0.614	-0.614	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.790	15.175	-15.630	-15.630	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.058	14.195	-1.490	-1.490	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.017	10.061	-1.549	-1.549	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.009	10.393	-2.594	-2.594	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.045	11.539	-0.923	-0.923	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.016	7.999	-0.986	-0.986	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.946	6.781	-32.242	-32.242	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.090	7.541	-1.299	-1.299	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.015	9.430	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.037	2.229	-13.845	-8.562	4.170	-2.381	-7.072	-0.022
76	A	384	LEU	0	0.006	2.264	-2.864	-0.713	1.679	-0.573	-3.257	-0.004
77	A	385	GLU	-1	-0.826	5.397	-17.261	-17.044	-0.001	-0.004	-0.212	0.000
78	A	386	ILE	0	-0.008	7.107	2.159	2.159	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.026	2.626	-2.427	1.476	1.613	-1.374	-4.142	0.009
80	A	388	MET	0	-0.044	2.763	2.057	5.337	0.681	-0.990	-2.971	-0.003
81	A	389	ILE	0	0.024	3.850	2.039	2.182	0.001	0.000	-0.143	0.000
82	A	390	GLY	0	0.043	5.494	1.128	1.128	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.022	2.803	-2.262	0.441	1.172	-0.792	-3.083	0.005
84	A	392	VAL	0	-0.037	4.863	0.245	0.354	-0.001	-0.012	-0.097	0.000
85	A	393	TRP	0	0.028	7.737	0.781	0.781	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.784	2.224	16.637	18.576	1.894	-1.562	-2.270	0.020
87	A	395	SER	0	-0.017	7.680	0.250	0.250	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.017	10.395	0.592	0.592	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.982	13.299	-10.815	-10.815	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.038	12.567	0.460	0.460	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.009	14.253	-0.282	-0.282	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.042	14.348	0.108	0.108	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.919	11.451	11.667	11.667	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.030	5.302	0.097	0.097	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.006	8.738	-0.270	-0.270	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.028	2.286	-5.706	-1.797	3.903	-1.398	-6.415	0.010
97	A	405	ALA	0	0.049	4.607	-3.192	-2.966	-0.001	-0.013	-0.212	0.000
98	A	406	PRO	0	0.019	7.131	1.086	1.086	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.000	10.042	0.178	0.178	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.031	5.699	-0.246	-0.246	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.011	8.385	-0.229	-0.229	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.032	6.641	0.218	0.218	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.824	9.893	-12.819	-12.819	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.854	9.827	12.364	12.364	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.021	10.470	-0.616	-0.616	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.065	10.305	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.086	6.929	-0.976	-0.976	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.868	7.443	11.773	11.773	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.096	8.987	0.412	0.412	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.035	5.080	-0.381	-0.381	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.899	7.080	-18.801	-18.801	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.087	6.346	-2.187	-2.187	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.050	2.210	-4.339	-3.138	1.830	-0.580	-2.450	0.000
114	A	422	VAL	0	-0.047	4.425	1.551	1.659	-0.001	-0.004	-0.103	0.000
115	A	423	GLU	-1	-0.834	7.175	-15.551	-15.551	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.006	2.711	-2.309	0.708	1.234	-1.150	-3.101	0.014
117	A	425	PHE	0	0.028	3.131	0.430	1.219	0.024	-0.098	-0.715	0.000
118	A	426	ASP	-1	-0.763	6.813	-12.841	-12.841	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	7.400	0.725	0.725	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.046	4.019	-0.328	0.434	0.055	-0.131	-0.686	0.000
121	A	429	LEU	0	-0.014	8.403	0.428	0.428	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.015	11.034	0.495	0.495	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	10.058	0.361	0.361	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.009	10.289	0.402	0.402	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.023	11.956	0.468	0.468	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.938	15.066	10.942	10.942	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.023	10.619	0.347	0.347	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.977	14.618	11.540	11.540	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.069	17.370	0.349	0.349	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.073	18.682	0.208	0.208	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.014	19.772	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.058	14.124	0.113	0.113	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.017	17.816	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.052	15.690	-0.368	-0.368	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.881	16.390	-11.267	-11.267	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.746	18.364	-10.672	-10.672	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.006	8.966	-0.413	-0.413	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.028	13.737	-0.655	-0.655	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.038	14.896	-0.282	-0.282	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.014	14.250	-0.303	-0.303	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.820	9.044	18.309	18.309	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.040	12.686	-1.029	-1.029	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.021	15.569	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.030	10.574	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.022	11.939	-0.480	-0.480	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.007	14.094	-0.221	-0.221	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.004	17.172	0.800	0.800	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.086	13.261	0.844	0.844	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.061	14.492	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.018	15.209	0.470	0.470	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.076	18.759	0.719	0.719	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.004	15.723	0.425	0.425	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.004	16.950	-0.226	-0.226	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.001	18.538	0.612	0.612	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.005	21.599	0.695	0.695	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.005	24.433	0.097	0.097	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.002	25.758	0.364	0.364	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.062	28.120	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.970	24.318	11.736	11.736	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.016	23.073	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.030	24.777	-0.175	-0.175	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.917	27.305	-9.882	-9.882	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.766	21.159	-13.232	-13.232	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.922	22.604	11.647	11.647	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.858	23.976	-9.905	-9.905	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.050	22.698	0.567	0.567	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.031	19.136	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.000	22.792	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.908	25.245	10.281	10.281	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.063	22.243	0.220	0.220	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.000	19.930	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.867	23.507	-10.007	-10.007	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.845	25.452	10.034	10.034	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.012	19.348	0.151	0.151	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.020	23.222	0.078	0.078	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.905	24.810	-9.165	-9.165	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.067	23.035	0.292	0.292	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.018	19.720	0.173	0.173	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.013	23.780	0.233	0.233	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.019	27.297	0.323	0.323	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.045	21.763	0.229	0.229	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.035	22.795	0.278	0.278	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.021	27.182	0.216	0.216	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.934	26.008	9.400	9.400	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.043	27.062	0.157	0.157	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.016	29.208	0.135	0.135	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.021	26.469	0.138	0.138	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	31.191	0.027	0.027	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.077	32.033	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.007	32.118	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.048	29.384	-0.197	-0.197	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.008	28.041	-0.357	-0.357	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.019	27.005	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.056	26.988	-0.283	-0.283	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.773	20.807	9.796	9.796	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.037	22.562	-0.369	-0.369	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.021	22.135	-0.393	-0.393	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.059	21.265	-0.437	-0.437	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.004	17.590	-0.363	-0.363	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.030	17.304	-0.566	-0.566	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.010	18.265	-0.408	-0.408	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.038	13.388	-0.285	-0.285	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.052	13.248	-0.604	-0.604	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.023	14.213	-0.737	-0.737	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.025	13.506	-0.610	-0.610	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.006	8.532	-0.478	-0.478	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.973	9.296	16.643	16.643	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.055	9.639	-1.122	-1.122	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.008	6.734	-0.412	-0.412	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.050	5.275	-1.836	-1.836	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.017	5.500	-2.545	-2.545	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.925	6.645	16.196	16.196	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.033	2.423	-1.552	-0.566	1.928	-1.343	-1.571	0.008
214	A	522	MET	0	-0.015	3.070	-3.850	-3.815	0.234	0.868	-1.138	-0.004
215	A	523	GLU	-1	-0.949	5.233	-19.769	-19.689	-0.001	-0.006	-0.073	0.000
216	A	524	HIS	0	-0.029	1.730	-28.517	-36.754	23.153	-8.385	-6.531	-0.068
217	A	525	LEU	0	0.012	2.748	-8.929	-3.285	2.174	-1.608	-6.210	0.013
218	A	526	TYR	0	-0.034	4.549	-2.738	-2.459	0.000	-0.024	-0.254	0.000
219	A	527	SER	0	-0.051	6.336	3.032	3.032	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.029	4.089	1.638	1.793	-0.001	-0.013	-0.141	0.000
221	A	529	LYS	1	0.874	6.168	28.912	28.912	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.025	2.676	-5.208	-8.874	7.891	-0.813	-3.412	-0.009
223	A	531	LYS	1	0.978	2.223	47.799	45.466	6.857	-0.967	-3.558	-0.004
224	A	532	ASN	0	0.021	2.645	-9.798	-8.768	0.630	-0.159	-1.502	-0.016
225	A	533	VAL	0	-0.004	5.493	4.453	4.453	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.005	7.355	-2.616	-2.616	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.016	6.852	-4.357	-4.357	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.009	3.037	-2.048	-1.117	0.205	-0.197	-0.939	-0.002
229	A	537	TYR	0	0.048	6.003	1.073	1.073	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.814	9.133	-22.432	-22.432	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.047	3.503	-0.194	0.048	0.006	-0.043	-0.204	0.000
232	A	540	LEU	0	-0.026	5.540	0.425	0.425	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.038	7.849	2.061	2.061	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.997	10.382	-19.148	-19.148	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.113	5.303	0.333	0.333	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.949	10.933	-17.475	-17.475	0.000	0.000	0.000	0.000
238	A	1010	HOH	0	-0.026	2.352	-0.288	0.511	1.386	-0.969	-1.217	0.005

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