FMO DATABASE

FMODB ID: XN3NQ

Calculation Name: 1SJ0-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[b][1,4]oxathiin-6-ol

ligand 3-letter code: E4D

PDB ID: 1SJ0

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge	E4D=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3170144.194187
FMO2-HF: Nuclear repulsion	3071060.316737
FMO2-HF: Total energy	-99083.87745
FMO2-MP2: Total energy	-99362.563204

3D Structure

Snapshot

Ligand structure

E4D

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.
-339.628	-294.319	99.004	-48.439	-95.876	0.218

Interactive mode: IFIE and PIEDA for fragment #237(A:600:E4D)

Summations of interaction energy for fragment #237(A:600:E4D)

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.
-339.628	-294.319	99.004	-48.439	-95.876	-0.218

Interaction energy analysis for fragmet #237(A:600:E4D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.839

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].
1	A	309	SER	1	0.848	0.887	30.076	9.535	9.535	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.129	0.060	25.081	0.273	0.273	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.019	0.001	29.096	-0.124	-0.124	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.081	0.036	26.821	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.803	-0.905	25.685	-9.220	-9.220	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.017	0.002	25.926	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.002	0.029	21.911	-0.430	-0.430	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.061	0.030	21.173	-0.472	-0.472	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.025	0.014	20.711	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.015	-0.001	21.277	-0.271	-0.271	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.051	-0.035	16.962	-0.528	-0.528	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.028	-0.025	16.517	-0.564	-0.564	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.940	-0.962	16.905	-12.014	-12.014	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.088	-0.053	15.753	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.787	-0.891	11.205	-18.081	-18.081	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.091	-0.027	8.431	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.003	0.003	10.063	0.823	0.823	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.010	-0.002	7.954	-1.647	-1.647	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.021	-0.002	6.556	0.940	0.940	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.035	0.005	7.686	0.484	0.484	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.022	0.020	7.276	-2.439	-2.439	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.918	-0.976	8.352	-21.646	-21.646	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.086	-0.053	10.746	-0.498	-0.498	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.799	-0.845	13.165	-13.176	-13.176	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.032	-0.001	15.849	0.076	0.076	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.090	-0.099	17.123	0.625	0.625	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.888	0.928	18.148	15.187	15.187	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.008	0.002	18.413	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.042	0.000	10.878	-0.495	-0.495	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.040	-0.029	15.160	-0.415	-0.415	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.876	-0.910	16.745	-13.753	-13.753	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.005	0.014	12.269	-0.663	-0.663	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.007	-0.007	9.431	-0.920	-0.920	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.062	0.035	6.284	-1.198	-1.198	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.040	0.028	2.260	-1.596	-0.787	3.605	-1.027	-3.388	0.010
36	A	344	GLY	0	-0.018	0.002	4.346	-4.903	-4.704	0.000	-0.022	-0.177	0.000
37	A	345	LEU	0	0.052	0.019	7.002	-2.360	-2.360	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.018	-0.016	2.343	-7.213	-3.686	4.312	-1.867	-5.971	0.011
39	A	347	THR	0	-0.034	-0.034	1.852	-11.793	-7.733	5.823	-3.440	-6.442	-0.010
40	A	348	ASN	0	-0.037	-0.025	3.414	-7.033	-6.814	0.037	0.454	-0.710	-0.001
41	A	349	LEU	0	-0.040	-0.006	2.598	-0.229	1.092	0.278	-0.298	-1.301	0.000
42	A	350	ALA	0	0.027	0.007	2.835	-5.492	-1.958	2.858	-1.549	-4.843	0.006
43	A	351	ASP	-1	-0.837	-0.917	2.035	-117.589	-109.279	7.489	-7.739	-8.060	-0.101
44	A	352	ARG	1	0.879	0.919	3.423	33.540	33.732	0.006	0.140	-0.337	0.000
45	A	353	GLU	-1	-0.859	-0.934	2.051	-62.335	-57.968	7.734	-6.251	-5.849	-0.092
46	A	354	LEU	0	0.004	0.016	1.968	2.956	2.074	3.973	-0.659	-2.432	-0.005
47	A	355	VAL	0	0.047	0.015	5.291	3.727	3.785	-0.001	-0.001	-0.056	0.000
48	A	356	HIS	0	-0.034	-0.028	8.305	4.537	4.537	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.057	-0.010	5.809	2.248	2.248	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.072	0.029	7.536	2.277	2.277	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.001	-0.009	10.282	1.708	1.708	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.013	-0.007	11.499	0.996	0.996	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.033	0.015	12.395	1.270	1.270	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.878	0.948	13.907	19.069	19.069	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.865	0.944	16.514	15.404	15.404	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.008	0.022	15.672	0.791	0.791	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.040	-0.037	18.546	0.167	0.167	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.014	0.012	22.125	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.016	0.004	13.112	0.009	0.009	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.002	-0.021	18.167	-0.376	-0.376	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.952	-0.960	19.657	-11.645	-11.645	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.051	0.002	17.744	0.327	0.327	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.069	-0.036	19.646	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.049	0.012	16.102	-0.409	-0.409	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.008	0.017	14.970	-1.322	-1.322	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.819	-0.931	14.979	-15.476	-15.476	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.045	-0.036	13.920	-1.450	-1.450	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.022	0.008	9.633	-1.376	-1.376	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.022	0.001	10.284	-2.449	-2.449	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.049	-0.023	11.777	-0.813	-0.813	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.025	0.010	7.989	-0.831	-0.831	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.941	-0.972	6.819	-31.026	-31.026	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.107	-0.046	7.545	-1.159	-1.159	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.032	0.016	9.683	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.038	-0.001	2.181	-10.956	-6.652	4.474	-2.052	-6.726	-0.020
76	A	384	LEU	0	-0.011	0.003	2.416	-2.822	-0.380	0.943	-0.505	-2.881	-0.004
77	A	385	GLU	-1	-0.824	-0.937	5.484	-17.058	-17.058	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.007	0.006	7.127	2.168	2.168	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.012	-0.001	2.384	-3.016	1.027	2.212	-1.521	-4.734	0.011
80	A	388	MET	0	-0.041	-0.013	2.623	2.043	5.232	0.893	-1.018	-3.065	-0.002
81	A	389	ILE	0	-0.026	-0.013	3.927	1.890	2.031	0.001	-0.003	-0.139	0.000
82	A	390	GLY	0	0.035	0.016	5.427	1.118	1.118	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.012	-0.001	2.990	-2.256	0.393	0.677	-0.763	-2.563	0.005
84	A	392	VAL	0	-0.019	0.029	4.959	0.343	0.436	-0.001	-0.010	-0.082	0.000
85	A	393	TRP	0	0.022	0.012	7.813	0.784	0.784	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.837	0.929	2.275	19.541	21.475	1.509	-1.357	-2.086	0.019
87	A	395	SER	0	-0.041	-0.055	7.845	0.280	0.280	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.009	0.040	10.550	0.369	0.369	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.976	-0.970	13.324	-11.063	-11.063	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.040	-0.014	13.033	0.301	0.301	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.013	-0.009	14.087	-0.263	-0.263	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.049	-0.017	14.606	0.088	0.088	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.894	0.937	11.614	12.348	12.348	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.035	0.011	5.678	0.074	0.074	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.003	0.001	8.832	-0.277	-0.277	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.024	0.007	2.450	-5.578	-1.435	2.110	-1.121	-5.131	0.010
97	A	405	ALA	0	0.064	0.028	4.784	-3.256	-3.059	-0.001	-0.009	-0.188	0.000
98	A	406	PRO	0	0.021	0.029	7.383	1.061	1.061	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.008	0.005	10.251	0.251	0.251	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.037	-0.032	5.752	-0.300	-0.300	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.044	0.030	8.441	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.055	-0.022	6.790	0.192	0.192	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.812	-0.905	9.907	-12.714	-12.714	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.874	0.884	10.343	12.339	12.339	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.021	-0.013	10.864	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.096	0.048	9.865	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.063	0.027	7.035	-0.933	-0.933	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.805	0.880	7.451	11.581	11.581	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.067	-0.011	9.424	0.144	0.144	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.010	0.000	5.201	-0.165	-0.165	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.920	-0.971	6.894	-18.847	-18.847	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.117	0.063	6.431	-2.150	-2.150	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.045	0.011	2.857	-4.436	-3.214	1.364	-0.538	-2.048	0.000
114	A	422	VAL	0	-0.046	-0.042	4.638	1.325	1.418	-0.001	-0.002	-0.091	0.000
115	A	423	GLU	-1	-0.873	-0.935	7.239	-15.216	-15.216	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.030	0.006	2.952	-2.175	0.939	0.820	-1.064	-2.870	0.011
117	A	425	PHE	0	-0.016	-0.015	3.753	0.613	1.109	0.001	-0.037	-0.461	0.000
118	A	426	ASP	-1	-0.759	-0.840	7.122	-12.902	-12.902	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.050	-0.002	7.252	0.647	0.647	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.077	0.034	4.045	-0.359	0.367	0.050	-0.119	-0.656	0.000
121	A	429	LEU	0	-0.015	-0.011	8.522	0.391	0.391	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.035	-0.013	11.033	0.493	0.493	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.013	-0.023	10.138	0.345	0.345	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.015	-0.013	10.466	0.385	0.385	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.031	-0.017	12.050	0.427	0.427	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.960	0.981	15.276	10.921	10.921	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.071	0.012	10.746	0.354	0.354	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.895	0.938	14.462	11.578	11.578	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.026	-0.003	17.453	0.237	0.237	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.081	-0.028	18.715	0.217	0.217	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.016	0.012	19.869	0.019	0.019	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.074	-0.027	14.165	0.134	0.134	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.029	0.009	17.897	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.054	0.011	15.736	-0.390	-0.390	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.875	-0.948	16.360	-11.263	-11.263	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.770	-0.874	18.414	-10.638	-10.638	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.004	-0.006	8.904	-0.398	-0.398	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.021	0.023	13.722	-0.691	-0.691	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.039	-0.016	14.971	-0.287	-0.287	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.016	-0.012	14.127	-0.304	-0.304	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.854	0.938	8.944	18.556	18.556	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.033	0.004	12.588	-1.055	-1.055	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.013	-0.001	15.466	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.022	-0.005	10.505	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.006	0.012	12.190	-0.567	-0.567	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.006	-0.002	14.163	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.002	-0.020	17.446	0.716	0.716	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.069	-0.050	13.512	0.738	0.738	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.048	0.012	14.718	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.026	0.030	15.457	0.433	0.433	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.089	-0.057	19.004	0.671	0.671	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.008	0.002	15.565	0.598	0.598	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.012	0.016	17.062	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.015	-0.017	18.296	0.660	0.660	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.011	0.041	21.053	0.396	0.396	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.003	-0.042	24.294	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.014	0.014	26.137	0.391	0.391	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.085	0.027	28.077	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.998	0.993	23.182	12.003	12.003	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.006	0.014	23.431	-0.150	-0.150	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.004	-0.018	24.885	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.914	-0.955	27.464	-9.751	-9.751	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.798	-0.885	21.193	-13.014	-13.014	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.917	0.954	22.761	12.059	12.059	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.896	-0.923	24.186	-9.824	-9.824	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.033	-0.018	22.832	0.533	0.533	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.022	0.002	19.322	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.016	0.006	23.061	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.915	0.949	25.448	10.204	10.204	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.064	-0.029	22.312	0.221	0.221	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.007	-0.006	20.127	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.861	-0.929	23.654	-9.987	-9.987	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.888	0.959	25.348	10.008	10.008	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.006	-0.001	19.162	0.203	0.203	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.031	-0.012	23.111	0.013	0.013	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.910	-0.960	24.837	-9.121	-9.121	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.084	-0.054	23.116	0.302	0.302	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.032	0.018	19.919	0.154	0.154	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.002	0.010	23.841	0.249	0.249	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.006	-0.008	27.052	0.215	0.215	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.010	-0.008	21.745	0.218	0.218	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.049	-0.018	22.826	0.265	0.265	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.015	-0.013	27.055	0.222	0.222	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.827	0.910	28.700	8.923	8.923	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.035	0.002	27.034	0.138	0.138	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.022	-0.008	29.173	0.093	0.093	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.024	0.005	26.741	0.130	0.130	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.048	0.024	31.270	0.057	0.057	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.074	0.005	32.161	-0.167	-0.167	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.001	-0.011	32.213	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.031	0.006	29.379	-0.166	-0.166	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.019	-0.001	27.969	-0.334	-0.334	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.040	0.036	27.013	-0.169	-0.169	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.052	-0.019	26.947	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.765	0.854	21.015	9.744	9.744	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.026	0.007	22.541	-0.357	-0.357	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.028	0.013	22.021	-0.426	-0.426	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.043	-0.038	21.314	-0.397	-0.397	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.003	0.005	17.661	-0.353	-0.353	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.038	0.015	17.263	-0.562	-0.562	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.041	-0.022	18.367	-0.372	-0.372	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.019	-0.002	13.504	-0.267	-0.267	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.008	0.001	13.273	-0.600	-0.600	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.024	0.008	14.163	-0.736	-0.736	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.011	-0.014	13.337	-0.467	-0.467	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.015	0.007	8.492	-0.449	-0.449	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.967	1.009	9.179	16.390	16.390	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.051	-0.016	9.507	-1.039	-1.039	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.005	-0.008	6.712	-0.411	-0.411	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.058	0.031	5.068	-1.847	-1.847	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.007	-0.010	5.271	-2.616	-2.616	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.912	0.965	6.432	16.194	16.194	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.038	0.011	2.443	-1.403	-0.742	2.156	-1.302	-1.515	0.008
214	A	522	MET	0	-0.008	-0.003	2.893	-3.445	-3.454	0.677	0.884	-1.551	-0.009
215	A	523	GLU	-1	-0.955	-0.970	5.098	-19.941	-19.857	-0.001	-0.006	-0.077	0.000
216	A	524	HIS	0	-0.012	0.045	1.590	-27.876	-46.042	38.251	-12.753	-7.332	-0.070
217	A	525	LEU	0	-0.014	-0.013	2.148	-9.038	-4.199	4.371	-1.810	-7.400	0.010
218	A	526	TYR	0	-0.050	-0.022	4.624	0.083	0.374	0.000	-0.021	-0.270	0.000
219	A	527	SER	0	-0.036	-0.031	7.362	2.799	2.799	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.032	0.033	5.063	-0.260	-0.260	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.898	0.938	7.183	27.871	27.871	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.021	0.006	2.434	0.742	1.704	1.495	-0.533	-1.924	0.000
223	A	531	LYS	1	0.884	0.940	3.723	26.693	27.228	0.006	-0.212	-0.330	-0.001
224	A	532	ASN	0	-0.001	0.009	4.403	-0.096	0.120	-0.001	-0.013	-0.203	0.000
225	A	533	VAL	0	-0.059	-0.028	6.138	3.667	3.667	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.079	0.032	6.133	-2.052	-2.052	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.012	0.005	6.635	-3.354	-3.354	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.023	0.006	2.417	-3.550	-2.590	0.882	-0.241	-1.601	-0.004
229	A	537	TYR	0	0.021	0.003	5.107	0.718	0.789	-0.001	-0.001	-0.069	0.000
230	A	538	ASP	-1	-0.823	-0.937	8.688	-22.948	-22.948	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.016	-0.004	3.782	-0.137	0.172	0.005	-0.051	-0.263	0.000
232	A	540	LEU	0	-0.050	-0.022	5.036	0.035	0.035	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.036	-0.027	7.562	1.808	1.808	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.967	-0.974	10.501	-19.704	-19.704	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.098	-0.041	4.797	-0.037	0.019	-0.001	-0.002	-0.054	0.000
236	A	544	LEU	-1	-0.958	-0.967	10.466	-17.062	-17.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:E4D)