FMO DATABASE

FMODB ID: PZKNX

Calculation Name: 1L2J-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (r,r)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

ligand 3-letter code: ETC

PDB ID: 1L2J

Chain ID: A

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	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3044261.186753
FMO2-HF: Nuclear repulsion	2947716.323314
FMO2-HF: Total energy	-96544.863439
FMO2-MP2: Total energy	-96815.866038

3D Structure

Snapshot

Ligand structure

ETC

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.
-79.112	-63.766	81.556	-31.201	-65.699	0.092

Interactive mode: IFIE and PIEDA for fragment #235(A:600:ETC)

Summations of interaction energy for fragment #235(A:600:ETC)

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.
-79.112	-63.766	81.556	-31.201	-65.699	-0.092

Interaction energy analysis for fragmet #235(A:600:ETC)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / q_NPA : -0.089

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	264	SER	1	0.870	0.924	28.251	0.074	0.074	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.137	0.054	26.625	-0.012	-0.012	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.871	-0.951	26.034	-0.054	-0.054	0.000	0.000	0.000	0.000
4	A	267	GLN	0	-0.011	0.024	26.384	-0.013	-0.013	0.000	0.000	0.000	0.000
5	A	268	LEU	0	0.040	0.020	22.385	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.007	-0.012	21.611	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.030	0.022	21.329	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.001	-0.014	20.933	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.035	-0.023	17.128	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.066	-0.041	16.953	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.958	-0.969	17.737	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.073	-0.029	16.762	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.954	-0.989	11.635	-0.479	-0.479	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.050	-0.006	9.738	0.023	0.023	0.000	0.000	0.000	0.000
15	A	278	PRO	0	0.000	-0.007	11.140	0.029	0.029	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.007	0.014	8.088	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	280	VAL	0	-0.002	-0.001	6.362	0.178	0.178	0.000	0.000	0.000	0.000
18	A	281	LEU	0	-0.022	-0.012	8.031	0.176	0.176	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.077	-0.046	6.777	-0.234	-0.234	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.014	-0.023	10.201	0.170	0.170	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.871	0.935	13.069	0.131	0.131	0.000	0.000	0.000	0.000
22	A	285	PRO	0	0.072	0.045	10.816	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.034	-0.032	10.810	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.038	0.024	12.342	0.113	0.113	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.054	0.023	12.428	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	289	PHE	0	-0.005	-0.022	13.204	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.054	-0.031	13.086	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.770	-0.897	8.782	0.172	0.172	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.053	0.035	8.422	0.084	0.084	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.007	-0.008	7.617	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.044	0.031	6.012	0.032	0.032	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.058	0.018	3.293	-0.449	0.419	0.052	-0.158	-0.762	0.000
33	A	296	MET	0	-0.016	0.036	3.550	-1.082	-0.543	0.022	-0.217	-0.344	-0.001
34	A	297	SER	0	0.009	-0.012	5.858	-0.442	-0.442	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.013	0.014	2.028	-1.829	-1.942	5.608	-1.364	-4.130	0.005
36	A	299	THR	0	0.018	-0.007	2.258	-5.731	-3.457	3.115	-1.906	-3.482	-0.010
37	A	300	LYS	1	0.915	0.965	2.906	2.535	0.873	0.070	1.922	-0.331	-0.001
38	A	301	LEU	0	-0.048	-0.026	2.679	-0.650	0.843	0.329	-0.388	-1.434	0.002
39	A	302	ALA	0	0.036	0.002	2.129	-3.000	-1.219	2.323	-1.202	-2.902	-0.001
40	A	303	ASP	-1	-0.860	-0.930	3.554	-1.477	-1.306	0.054	0.071	-0.296	0.000
41	A	304	LYS	1	0.958	0.966	6.657	1.886	1.886	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.832	-0.895	1.562	-35.092	-42.917	23.540	-10.699	-5.017	-0.100
43	A	306	LEU	0	0.033	0.021	5.870	0.899	0.899	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.064	0.037	8.138	0.406	0.406	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.075	-0.046	8.495	0.549	0.549	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.015	0.006	8.353	0.301	0.301	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.082	0.046	10.223	0.247	0.247	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.059	-0.026	13.356	0.163	0.163	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.025	-0.017	12.181	0.107	0.107	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.022	0.005	14.040	0.092	0.092	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.940	0.969	15.798	0.633	0.633	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.894	0.959	15.882	0.565	0.565	0.000	0.000	0.000	0.000
53	A	316	ILE	0	0.004	0.015	16.247	0.050	0.050	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.050	-0.047	19.987	0.002	0.002	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.049	0.016	23.785	0.016	0.016	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.036	0.032	17.513	0.003	0.003	0.000	0.000	0.000	0.000
57	A	320	VAL	0	0.013	-0.008	21.557	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.883	-0.919	23.501	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.076	-0.023	21.780	0.021	0.021	0.000	0.000	0.000	0.000
60	A	323	SER	0	-0.027	-0.052	25.507	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.046	0.002	22.425	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.025	-0.002	21.505	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.771	-0.889	20.512	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.074	-0.030	19.550	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.048	0.025	16.250	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.915	0.957	15.606	0.144	0.144	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.042	-0.018	15.638	0.018	0.018	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.016	0.005	13.153	0.018	0.018	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.914	-0.969	11.481	-0.577	-0.577	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.082	-0.044	10.804	0.023	0.023	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.062	-0.010	10.014	0.081	0.081	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.086	0.036	2.551	-1.453	0.125	0.408	-0.245	-1.740	0.001
73	A	336	MET	0	-0.020	0.025	3.183	-3.286	-0.107	0.689	-0.776	-3.092	0.007
74	A	337	GLU	-1	-0.814	-0.929	3.939	-0.120	0.264	0.002	-0.088	-0.298	0.000
75	A	338	VAL	0	-0.019	-0.006	6.602	0.020	0.020	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.008	-0.002	2.466	-4.975	-1.535	6.092	-2.008	-7.524	0.012
77	A	340	MET	0	-0.075	-0.016	2.579	-3.882	0.011	1.103	-1.230	-3.765	-0.009
78	A	341	MET	0	-0.014	-0.008	3.760	0.308	0.494	0.007	0.022	-0.215	0.000
79	A	342	GLY	0	0.023	0.015	5.662	0.021	0.021	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.033	-0.006	2.200	-1.420	-0.577	2.989	-0.772	-3.060	0.001
81	A	344	MET	0	-0.020	-0.015	4.628	-0.531	-0.379	-0.001	-0.017	-0.134	0.000
82	A	345	TRP	0	0.024	0.015	7.748	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.864	0.950	2.426	-5.955	-4.343	0.720	-0.888	-1.443	0.011
84	A	347	SER	0	-0.104	-0.045	7.912	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	348	ILE	0	0.019	0.031	10.406	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.922	-0.968	12.620	0.355	0.355	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.053	-0.027	12.799	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	351	PRO	0	0.021	-0.014	12.572	0.111	0.111	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.024	-0.006	11.929	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.955	0.980	9.994	-0.634	-0.634	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.014	0.009	3.246	-0.344	-0.012	0.023	-0.059	-0.296	0.000
92	A	355	ILE	0	0.020	-0.020	7.047	0.189	0.189	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.011	0.007	1.978	-3.716	-0.889	3.776	-1.353	-5.250	0.006
94	A	357	ALA	0	0.012	-0.007	4.978	-1.148	-1.045	-0.001	-0.004	-0.099	0.000
95	A	358	PRO	0	-0.022	-0.008	7.706	0.166	0.166	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.804	-0.888	11.351	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.031	-0.010	6.174	0.055	0.055	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.007	0.003	8.803	0.289	0.289	0.000	0.000	0.000	0.000
99	A	362	LEU	0	-0.003	0.004	5.610	0.022	0.022	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.796	-0.912	9.222	0.841	0.841	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.864	0.908	9.610	-0.883	-0.883	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.840	-0.907	10.341	0.816	0.816	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.898	-0.963	10.142	0.996	0.996	0.000	0.000	0.000	0.000
104	A	367	GLY	0	0.023	0.014	7.955	0.092	0.092	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.727	0.840	8.651	-0.596	-0.596	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.110	-0.005	10.045	-0.166	-0.166	0.000	0.000	0.000	0.000
107	A	370	VAL	0	0.024	0.018	5.590	-0.212	-0.212	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.817	-0.924	7.919	0.649	0.649	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.049	0.025	6.983	0.437	0.437	0.000	0.000	0.000	0.000
110	A	373	ILE	0	0.005	0.016	3.009	-1.654	0.155	0.179	-0.456	-1.531	0.003
111	A	374	LEU	0	-0.001	0.002	5.380	-0.248	-0.135	-0.001	-0.001	-0.112	0.000
112	A	375	GLU	-1	-0.850	-0.927	7.329	1.528	1.528	0.000	0.000	0.000	0.000
113	A	376	ILE	0	-0.014	0.004	2.531	-2.028	-0.356	0.953	-0.388	-2.236	-0.002
114	A	377	PHE	0	0.042	-0.003	3.390	-1.065	-0.115	0.036	-0.208	-0.779	-0.001
115	A	378	ASP	-1	-0.873	-0.895	5.381	0.944	0.974	-0.001	-0.001	-0.028	0.000
116	A	379	MET	0	-0.021	-0.017	7.121	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.065	0.028	2.700	-0.927	-0.320	0.706	-0.183	-1.130	-0.001
118	A	381	LEU	0	0.024	0.050	6.478	-0.205	-0.205	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.045	-0.020	8.710	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.006	-0.027	9.583	-0.133	-0.133	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.005	-0.024	8.491	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.036	-0.022	10.768	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.916	0.978	14.116	-0.508	-0.508	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.058	0.019	11.637	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.901	0.954	13.525	-0.666	-0.666	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.962	-0.981	16.504	0.353	0.353	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.055	-0.031	18.402	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.963	0.983	19.425	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.046	-0.002	13.991	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.009	-0.014	17.769	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.087	0.032	14.807	0.047	0.047	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.981	0.981	16.828	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.757	-0.850	18.592	0.142	0.142	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.036	0.012	9.449	0.037	0.037	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.004	0.002	14.155	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.038	-0.005	15.685	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.039	0.007	13.500	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.893	0.969	9.507	0.419	0.419	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.030	0.008	13.054	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.051	-0.012	15.809	0.001	0.001	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.002	0.001	10.290	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	405	LEU	0	-0.026	-0.014	13.287	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.015	-0.016	14.108	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.029	-0.014	16.495	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.043	-0.039	12.265	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.009	-0.013	14.901	0.018	0.018	0.000	0.000	0.000	0.000
147	A	410	MET	0	-0.005	0.029	16.760	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.023	-0.008	19.783	0.004	0.004	0.000	0.000	0.000	0.000
149	A	412	PRO	0	-0.033	-0.019	19.130	0.005	0.005	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.008	0.009	19.683	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.010	-0.001	23.180	0.002	0.002	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.007	-0.007	25.128	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.055	0.034	27.710	0.008	0.008	0.000	0.000	0.000	0.000
154	A	417	THR	0	0.042	0.000	29.691	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.029	-0.014	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.788	-0.876	25.826	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	420	ALA	0	-0.009	0.004	29.036	0.002	0.002	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.829	-0.919	30.787	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.022	0.026	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.036	0.015	26.058	0.005	0.005	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.790	0.877	26.967	0.098	0.098	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.802	0.896	27.381	0.160	0.160	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.056	0.027	20.621	0.005	0.005	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.000	-0.005	24.169	0.009	0.009	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.008	-0.009	26.092	0.014	0.014	0.000	0.000	0.000	0.000
166	A	429	LEU	0	-0.016	0.009	22.470	0.009	0.009	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.036	0.024	19.870	0.005	0.005	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.020	0.024	22.814	0.026	0.026	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.010	0.013	25.391	0.009	0.009	0.000	0.000	0.000	0.000
170	A	433	VAL	0	0.004	-0.008	19.132	0.009	0.009	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.035	-0.038	22.383	0.023	0.023	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.905	-0.957	23.364	0.011	0.011	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.094	-0.050	23.022	0.007	0.007	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.029	0.019	19.665	0.008	0.008	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.032	0.015	22.698	0.014	0.014	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.032	-0.024	26.083	0.006	0.006	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.029	-0.030	22.017	0.003	0.003	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.011	0.003	22.628	0.010	0.010	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.019	0.022	25.833	0.006	0.006	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.842	0.920	28.159	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.041	-0.016	26.489	0.002	0.002	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.019	-0.010	28.229	0.005	0.005	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.036	-0.006	27.492	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.068	0.023	31.689	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.051	0.010	32.269	0.006	0.006	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.018	-0.004	32.144	0.008	0.008	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.009	0.006	29.413	0.017	0.017	0.000	0.000	0.000	0.000
188	A	451	GLN	0	0.025	0.024	27.978	0.006	0.006	0.000	0.000	0.000	0.000
189	A	452	SER	0	-0.011	-0.001	27.115	0.005	0.005	0.000	0.000	0.000	0.000
190	A	453	MET	0	0.002	0.007	26.113	0.004	0.004	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.727	0.842	21.159	-0.172	-0.172	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.039	0.018	22.340	0.018	0.018	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.021	0.007	22.090	0.011	0.011	0.000	0.000	0.000	0.000
194	A	457	ASN	0	0.014	-0.006	20.912	0.025	0.025	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.016	-0.011	17.638	0.032	0.032	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.001	-0.004	17.164	0.023	0.023	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.027	0.005	17.852	0.017	0.017	0.000	0.000	0.000	0.000
198	A	461	LEU	0	0.011	-0.008	14.314	0.036	0.036	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.033	0.028	12.917	0.061	0.061	0.000	0.000	0.000	0.000
200	A	463	SER	0	0.003	-0.001	13.009	0.031	0.031	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.081	-0.030	11.845	0.039	0.039	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.039	0.016	7.634	0.097	0.097	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.979	0.998	8.890	-0.206	-0.206	0.000	0.000	0.000	0.000
204	A	467	HIS	0	0.016	0.011	10.616	0.038	0.038	0.000	0.000	0.000	0.000
205	A	468	ALA	0	-0.022	-0.020	6.279	0.120	0.120	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.013	-0.025	5.621	0.308	0.308	0.000	0.000	0.000	0.000
207	A	470	ASN	0	-0.031	-0.021	6.687	0.197	0.197	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.967	0.994	6.027	-1.184	-1.184	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.055	0.011	2.819	-0.491	0.167	0.298	-0.406	-0.550	0.001
210	A	473	MET	0	-0.014	-0.002	3.129	0.309	1.346	0.450	-0.294	-1.192	-0.002
211	A	474	GLU	-1	-0.922	-0.969	5.185	-0.038	0.017	-0.001	-0.003	-0.052	0.000
212	A	475	HIS	0	-0.050	-0.011	2.323	-2.527	-0.861	1.775	-0.825	-2.616	0.006
213	A	476	LEU	0	-0.025	-0.038	1.539	-0.906	-11.973	25.711	-6.657	-7.987	-0.017
214	A	477	LEU	0	-0.068	-0.013	3.484	-0.010	0.347	0.017	-0.151	-0.223	-0.001
215	A	478	ASN	0	-0.008	-0.020	6.298	0.204	0.204	0.000	0.000	0.000	0.000
216	A	479	MET	0	0.003	0.043	4.322	-0.475	-0.255	-0.001	-0.024	-0.196	0.000
217	A	480	LYS	1	0.845	0.929	6.148	-0.403	-0.403	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.002	-0.007	8.971	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.810	0.896	8.702	0.261	0.261	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.068	-0.047	10.130	0.130	0.130	0.000	0.000	0.000	0.000
221	A	484	VAL	0	-0.017	-0.007	4.964	0.092	0.092	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.020	0.020	7.168	0.126	0.126	0.000	0.000	0.000	0.000
223	A	486	PRO	0	0.030	0.001	6.209	-0.457	-0.457	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.033	-0.005	2.657	-1.139	0.045	0.515	-0.245	-1.453	-0.001
225	A	488	TYR	0	0.000	0.015	5.677	0.367	0.367	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.829	-0.930	8.182	-1.140	-1.140	0.000	0.000	0.000	0.000
227	A	490	LEU	0	-0.032	-0.006	6.568	0.121	0.121	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.021	-0.005	8.494	0.099	0.099	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.004	-0.005	10.413	0.142	0.142	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.953	-0.965	13.214	-0.852	-0.852	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.006	-0.002	9.171	0.030	0.030	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.110	-0.047	13.229	0.078	0.078	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.149	-0.082	16.036	0.126	0.126	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.977	-0.965	17.668	-0.545	-0.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:600:ETC)