FMO DATABASE

FMODB ID: XM1ZX

Calculation Name: 3OLS-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 3OLS

Chain ID: B

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

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. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3025421.576275
FMO2-HF: Nuclear repulsion	2929685.347786
FMO2-HF: Total energy	-95736.228488
FMO2-MP2: Total energy	-96004.774688

3D Structure

Snapshot

Ligand structure

EST

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.
-77.355	-51.207	59.540	-24.021	-61.667	0.052

Interactive mode: IFIE and PIEDA for fragment #233(D:600:EST)

Summations of interaction energy for fragment #233(D:600:EST)

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.
-77.355	-51.207	59.54	-24.021	-61.667	-0.052

Interaction energy analysis for fragmet #233(D:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.058

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	D	264	SER	1	0.749	0.853	26.135	-0.090	-0.090	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.107	0.026	25.770	0.010	0.010	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.777	-0.888	24.702	0.122	0.122	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.066	0.060	24.592	0.007	0.007	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.012	0.021	21.648	-0.001	-0.001	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.014	0.009	19.914	0.013	0.013	0.000	0.000	0.000	0.000
7	D	270	LEU	0	0.001	0.002	19.911	0.016	0.016	0.000	0.000	0.000	0.000
8	D	271	THR	0	-0.002	-0.014	20.655	-0.002	-0.002	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.004	-0.014	16.357	-0.002	-0.002	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.051	-0.022	15.986	0.026	0.026	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.912	-0.960	16.461	0.062	0.062	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.024	0.012	15.670	-0.023	-0.023	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.780	-0.833	11.035	0.443	0.443	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.012	0.010	8.577	-0.032	-0.032	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.041	-0.024	10.787	0.063	0.063	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.011	-0.007	7.008	-0.126	-0.126	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.026	-0.003	5.353	0.256	0.256	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.021	0.009	6.870	0.048	0.048	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.060	-0.040	6.674	-0.138	-0.138	0.000	0.000	0.000	0.000
20	D	283	SER	0	0.014	0.008	9.561	0.069	0.069	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.802	0.856	11.022	-0.297	-0.297	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.009	0.002	11.714	-0.051	-0.051	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.010	-0.001	14.561	0.009	0.009	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.013	-0.015	15.939	-0.012	-0.012	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.019	0.011	15.452	0.020	0.020	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.001	0.018	9.931	0.024	0.024	0.000	0.000	0.000	0.000
27	D	290	THR	0	-0.020	-0.022	11.167	-0.041	-0.041	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.727	-0.859	8.235	-0.187	-0.187	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.078	0.044	7.958	0.225	0.225	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.038	-0.028	9.330	0.113	0.113	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.031	0.018	5.807	-0.035	-0.035	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.064	0.043	2.473	-3.803	-2.151	2.701	-0.944	-3.408	0.007
33	D	296	MET	0	0.027	0.059	5.454	-0.075	-0.075	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.038	-0.048	7.308	-0.233	-0.233	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.022	0.001	2.277	-3.473	-0.987	2.889	-0.850	-4.525	0.002
36	D	299	THR	0	0.019	-0.015	2.920	-5.154	-2.336	0.468	-1.244	-2.043	-0.016
37	D	300	LYS	1	0.833	0.914	4.567	-0.448	-0.327	-0.001	-0.006	-0.113	0.000
38	D	301	LEU	0	-0.020	-0.009	2.262	-1.142	0.417	1.831	-0.751	-2.639	0.004
39	D	302	ALA	0	0.060	0.013	2.206	-2.553	-1.184	2.824	-1.234	-2.959	0.003
40	D	303	ASP	-1	-0.834	-0.899	3.727	0.124	0.321	0.036	0.001	-0.235	0.000
41	D	304	LYS	1	0.872	0.938	6.487	1.047	1.047	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.783	-0.875	1.611	-23.870	-31.918	18.843	-6.898	-3.897	-0.060
43	D	306	LEU	0	0.040	0.036	5.533	0.710	0.710	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.018	0.008	8.200	0.093	0.093	0.000	0.000	0.000	0.000
45	D	308	HIS	0	0.006	-0.014	7.608	0.197	0.197	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.008	0.038	8.339	0.151	0.151	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.009	0.002	9.760	0.034	0.034	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.051	-0.042	12.233	0.023	0.023	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.023	-0.003	11.042	0.052	0.052	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.048	0.010	12.965	0.006	0.006	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.869	0.923	15.008	-0.049	-0.049	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.813	0.926	14.823	-0.046	-0.046	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.036	-0.005	15.289	0.000	0.000	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.025	0.006	19.710	-0.006	-0.006	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.014	0.000	22.737	0.011	0.011	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.011	-0.018	17.506	-0.004	-0.004	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.010	-0.004	20.783	-0.007	-0.007	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.882	-0.910	22.793	0.043	0.043	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.024	0.002	22.195	-0.004	-0.004	0.000	0.000	0.000	0.000
60	D	323	SER	0	0.004	-0.023	25.573	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	324	LEU	0	-0.002	-0.019	23.878	0.005	0.005	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.055	0.021	22.929	0.001	0.001	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.755	-0.853	21.245	0.045	0.045	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.090	-0.052	19.658	0.013	0.013	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.009	0.008	17.071	0.004	0.004	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.824	0.894	16.433	0.026	0.026	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.027	-0.026	16.868	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.000	0.002	13.058	0.030	0.030	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.818	-0.898	11.983	0.051	0.051	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.049	-0.027	11.808	-0.050	-0.050	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.022	0.018	10.644	0.005	0.005	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.101	0.024	4.456	-0.046	0.249	0.000	-0.011	-0.284	0.000
73	D	336	MET	0	0.017	0.023	2.533	-1.874	-0.517	2.551	-0.630	-3.278	-0.002
74	D	337	GLU	-1	-0.789	-0.858	4.459	0.368	0.532	-0.001	-0.015	-0.149	0.000
75	D	338	VAL	0	-0.023	-0.013	6.834	0.214	0.214	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.013	0.010	2.836	-3.627	-0.574	1.769	-1.125	-3.696	0.010
77	D	340	MET	0	-0.026	-0.005	2.413	-1.363	0.933	2.032	-1.018	-3.310	-0.002
78	D	341	MET	0	-0.011	-0.003	3.460	-0.043	-0.008	0.006	0.153	-0.194	0.000
79	D	342	GLY	0	0.006	0.008	5.134	-0.543	-0.477	-0.001	-0.006	-0.059	0.000
80	D	343	LEU	0	0.006	0.014	2.322	-4.049	-2.441	4.404	-1.403	-4.609	0.008
81	D	344	MET	0	-0.025	-0.003	4.311	-1.316	-1.110	0.001	-0.048	-0.159	0.000
82	D	345	TRP	0	-0.041	-0.014	7.117	-0.326	-0.326	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.742	0.828	2.447	1.796	2.773	0.273	-0.446	-0.804	0.001
84	D	347	SER	0	0.006	-0.009	7.336	-0.151	-0.151	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.004	0.013	9.977	-0.142	-0.142	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.869	-0.941	12.717	0.369	0.369	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.032	-0.002	12.369	-0.074	-0.074	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.005	-0.006	13.928	0.016	0.016	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.003	0.006	12.868	-0.040	-0.040	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.813	0.889	11.089	-0.367	-0.367	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.004	0.005	4.992	-0.026	-0.026	0.000	0.000	0.000	0.000
92	D	355	ILE	0	0.023	0.007	8.184	-0.027	-0.027	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.033	0.007	2.212	-4.870	-1.301	3.497	-1.361	-5.704	0.012
94	D	357	ALA	0	0.013	0.006	4.649	-1.652	-1.531	-0.001	-0.012	-0.108	0.000
95	D	358	PRO	0	-0.034	-0.030	7.402	0.209	0.209	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.850	-0.895	10.950	0.134	0.134	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.020	-0.001	6.474	0.060	0.060	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.019	0.009	8.758	0.307	0.307	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.024	-0.008	6.154	-0.133	-0.133	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.843	-0.928	9.867	0.369	0.369	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.810	0.858	9.962	0.051	0.051	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.793	-0.891	10.709	-0.106	-0.106	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.747	-0.834	10.733	0.305	0.305	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.029	0.012	7.951	-0.010	-0.010	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.815	0.881	8.487	-0.124	-0.124	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.111	-0.029	9.779	-0.007	-0.007	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.019	-0.004	5.335	0.116	0.116	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.787	-0.883	7.565	-0.769	-0.769	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.022	0.004	6.437	-0.416	-0.416	0.000	0.000	0.000	0.000
110	D	373	ILE	0	0.002	-0.005	2.198	-1.679	-0.637	2.302	-0.447	-2.896	0.002
111	D	374	LEU	0	-0.012	-0.002	4.563	0.207	0.303	-0.001	-0.006	-0.090	0.000
112	D	375	GLU	-1	-0.838	-0.920	7.530	-0.888	-0.888	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.035	0.010	2.403	-1.285	-0.262	1.878	-0.422	-2.478	0.001
114	D	377	PHE	0	-0.010	-0.012	3.664	-0.078	0.532	0.005	-0.068	-0.547	0.000
115	D	378	ASP	-1	-0.753	-0.835	6.657	0.118	0.118	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.037	-0.005	7.756	0.070	0.070	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.028	0.024	2.713	-0.892	0.085	0.416	-0.212	-1.181	-0.001
118	D	381	LEU	0	0.017	0.025	6.963	0.110	0.110	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.010	0.016	9.897	0.001	0.001	0.000	0.000	0.000	0.000
120	D	383	THR	0	0.001	-0.022	9.101	-0.015	-0.015	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.018	-0.029	8.493	0.085	0.085	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.060	-0.042	10.977	-0.034	-0.034	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.814	0.903	14.079	-0.147	-0.147	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.050	0.001	10.308	-0.038	-0.038	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.856	0.928	13.393	-0.445	-0.445	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.870	-0.923	16.661	0.099	0.099	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.017	-0.018	17.363	-0.025	-0.025	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.849	0.935	19.123	-0.183	-0.183	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.032	0.009	13.466	-0.020	-0.020	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.013	-0.022	17.182	0.007	0.007	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.085	0.038	13.593	0.047	0.047	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.839	0.891	16.577	-0.129	-0.129	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.781	-0.873	17.484	0.211	0.211	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.005	-0.028	9.311	0.053	0.053	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.002	0.016	13.435	0.038	0.038	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.054	-0.024	15.135	-0.011	-0.011	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.022	-0.002	12.628	-0.018	-0.018	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.863	0.926	8.603	-0.702	-0.702	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.016	0.008	12.410	-0.016	-0.016	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.058	-0.038	15.628	-0.032	-0.032	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.002	-0.003	9.921	-0.039	-0.039	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.012	-0.007	13.649	-0.036	-0.036	0.000	0.000	0.000	0.000
143	D	406	LEU	0	0.000	-0.002	14.661	-0.044	-0.044	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.039	0.002	15.419	-0.045	-0.045	0.000	0.000	0.000	0.000
145	D	408	SER	0	0.035	0.010	15.804	-0.015	-0.015	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.003	-0.007	16.817	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.009	-0.006	18.580	-0.006	-0.006	0.000	0.000	0.000	0.000
148	D	411	TYR	0	0.001	0.004	18.903	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.005	0.014	23.703	0.000	0.000	0.000	0.000	0.000	0.000
150	D	413	LEU	0	-0.029	-0.010	22.195	-0.008	-0.008	0.000	0.000	0.000	0.000
151	D	414	VAL	0	0.026	0.013	26.719	0.005	0.005	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.001	-0.004	26.008	0.001	0.001	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.027	-0.019	29.298	0.000	0.000	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.024	-0.018	27.515	0.002	0.002	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.086	-0.041	30.732	0.001	0.001	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.783	-0.852	25.811	0.010	0.010	0.000	0.000	0.000	0.000
157	D	420	ALA	0	-0.019	-0.012	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.852	-0.937	29.680	0.003	0.003	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.055	-0.031	31.163	0.004	0.004	0.000	0.000	0.000	0.000
160	D	423	SER	0	-0.002	-0.006	27.669	0.003	0.003	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.855	0.909	28.052	-0.029	-0.029	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.814	0.907	26.720	-0.043	-0.043	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.106	0.045	22.141	0.010	0.010	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.029	0.024	24.539	0.009	0.009	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.045	-0.034	25.993	-0.009	-0.009	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.002	0.011	21.816	0.003	0.003	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.070	0.047	19.483	0.012	0.012	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.011	-0.001	22.293	0.007	0.007	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.018	0.010	25.316	0.004	0.004	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.017	0.000	18.684	0.002	0.002	0.000	0.000	0.000	0.000
171	D	434	THR	0	0.004	-0.020	22.057	0.010	0.010	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.848	-0.907	23.234	0.081	0.081	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.059	-0.021	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.046	0.026	18.510	0.002	0.002	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.017	0.004	21.894	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.045	0.024	25.327	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.034	-0.015	21.519	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.023	0.008	21.606	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.017	0.001	24.818	-0.004	-0.004	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.828	0.921	27.286	-0.114	-0.114	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.029	-0.012	24.317	0.001	0.001	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.003	0.003	26.141	0.004	0.004	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.041	-0.014	25.519	-0.009	-0.009	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.058	0.024	29.513	0.000	0.000	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.058	0.021	30.851	0.003	0.003	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.050	0.028	30.272	0.001	0.001	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.024	-0.003	28.224	0.005	0.005	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.046	-0.013	26.534	0.005	0.005	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.022	-0.001	25.821	0.007	0.007	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.004	0.013	24.797	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.831	0.905	20.484	-0.179	-0.179	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.013	0.006	21.352	0.013	0.013	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.033	0.013	21.677	0.004	0.004	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.010	-0.017	19.313	-0.009	-0.009	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.020	0.009	16.540	0.011	0.011	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.013	-0.008	16.918	0.011	0.011	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.002	-0.003	17.772	-0.020	-0.020	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.016	0.008	13.261	-0.030	-0.030	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.010	0.012	12.731	0.021	0.021	0.000	0.000	0.000	0.000
200	D	463	SER	0	0.013	0.007	13.092	-0.020	-0.020	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.067	-0.032	11.606	-0.071	-0.071	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.000	0.000	8.256	-0.088	-0.088	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.816	0.866	8.694	-0.127	-0.127	0.000	0.000	0.000	0.000
204	D	467	HIS	0	0.013	0.003	10.665	-0.086	-0.086	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.022	-0.007	6.030	-0.217	-0.217	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.047	-0.038	5.370	-0.588	-0.588	0.000	0.000	0.000	0.000
207	D	470	ASN	0	-0.016	-0.010	6.396	-0.286	-0.286	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.794	0.900	5.986	1.164	1.164	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.034	0.009	2.632	-2.286	-1.408	0.531	-0.462	-0.947	-0.001
210	D	473	MET	0	-0.025	-0.004	3.422	-1.841	-0.749	0.042	-0.336	-0.798	-0.004
211	D	474	GLU	-1	-0.820	-0.902	5.932	-1.154	-1.154	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.020	-0.006	2.240	-8.095	-8.105	7.462	-2.271	-5.182	-0.024
213	D	476	LEU	0	0.014	0.008	2.242	-2.945	0.440	2.726	-1.701	-4.411	0.006
214	D	477	LEU	0	0.042	0.022	3.453	0.347	0.669	0.044	-0.054	-0.312	0.001
215	D	478	ASN	0	-0.049	-0.025	6.295	0.537	0.537	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.052	-0.019	3.615	-0.131	0.406	0.014	-0.172	-0.378	0.001
217	D	480	LYS	1	0.808	0.898	6.385	-0.236	-0.236	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.040	-0.014	8.676	-0.076	-0.076	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.763	0.856	9.097	0.334	0.334	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.086	-0.037	11.169	0.019	0.019	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.016	0.004	8.086	-0.021	-0.021	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.032	-0.026	6.029	0.004	0.004	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.028	0.003	9.483	0.028	0.028	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.002	-0.004	5.928	0.011	0.011	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.023	-0.017	8.614	-0.111	-0.111	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.867	-0.948	10.455	0.056	0.056	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.029	0.033	10.901	0.031	0.031	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.027	-0.035	4.183	-0.214	0.081	0.000	-0.022	-0.274	0.000
229	D	492	LEU	0	-0.090	-0.035	7.776	0.176	0.176	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.955	-0.974	10.376	0.048	0.048	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.051	-0.028	8.517	-0.044	-0.044	0.000	0.000	0.000	0.000
232	D	495	LEU	-1	-0.872	-0.913	5.303	0.080	0.080	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #233(D:600:EST)