FMO DATABASE

FMODB ID: PJN9P

Calculation Name: 1ZAF-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1h-inden-1-one

ligand 3-letter code: 789

PDB ID: 1ZAF

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	-3092467.793869
FMO2-HF: Nuclear repulsion	2993547.545859
FMO2-HF: Total energy	-98920.24801
FMO2-MP2: Total energy	-99190.808583

3D Structure

Snapshot

Ligand structure

789

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.
-95.281	-79.662	71.378	-28.250	-58.747	0.074

Interactive mode: IFIE and PIEDA for fragment #235(C:201:789)

Summations of interaction energy for fragment #235(C:201:789)

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.
-95.281	-79.662	71.378	-28.25	-58.747	-0.074

Interaction energy analysis for fragmet #235(C:201:789)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.094

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	C	264	SER	1	0.785	0.886	30.365	-0.144	-0.144	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.154	0.070	27.068	0.002	0.002	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.819	-0.896	24.381	0.213	0.213	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.014	0.003	24.358	0.005	0.005	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.025	0.023	21.737	0.000	0.000	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.012	0.000	19.440	0.012	0.012	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.017	-0.012	19.875	0.012	0.012	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.010	0.001	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.004	0.005	16.405	0.004	0.004	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.021	-0.010	15.979	0.019	0.019	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.913	-0.952	16.523	0.182	0.182	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.001	0.005	15.244	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.782	-0.847	10.999	0.439	0.439	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.008	0.004	8.078	-0.010	-0.010	0.000	0.000	0.000	0.000
15	C	278	PRO	0	0.006	0.007	11.095	0.041	0.041	0.000	0.000	0.000	0.000
16	C	279	HIS	0	0.007	-0.017	9.947	-0.139	-0.139	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.012	0.000	6.212	0.117	0.117	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.007	0.017	7.262	-0.133	-0.133	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.039	0.024	6.596	-0.127	-0.127	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.071	-0.032	8.652	0.056	0.056	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.865	0.914	12.293	-0.460	-0.460	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.053	0.061	10.296	-0.016	-0.016	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.041	-0.042	12.281	-0.090	-0.090	0.000	0.000	0.000	0.000
24	C	287	ALA	0	0.040	0.022	14.895	0.008	0.008	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.025	0.010	15.665	0.065	0.065	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.005	0.020	10.984	0.022	0.022	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.009	0.006	13.093	-0.113	-0.113	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.791	-0.894	7.887	-2.008	-2.008	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.049	0.015	8.817	0.105	0.105	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.008	-0.011	10.516	0.200	0.200	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.001	0.019	6.982	0.237	0.237	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.057	0.038	2.536	-2.010	-0.745	1.689	-0.668	-2.286	0.008
33	C	296	MET	0	-0.022	0.008	6.122	0.853	0.853	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.018	-0.042	7.886	0.060	0.060	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.012	-0.009	3.117	-4.204	-0.345	0.677	-0.936	-3.600	0.010
36	C	299	THR	0	0.007	-0.021	3.246	-1.236	0.494	0.058	-0.653	-1.134	-0.005
37	C	300	LYS	1	0.846	0.931	5.230	-1.179	-1.098	-0.001	-0.002	-0.079	0.000
38	C	301	LEU	0	-0.072	-0.027	2.356	-1.504	-0.039	1.401	-0.699	-2.167	0.004
39	C	302	ALA	0	0.043	0.015	2.364	-3.429	-1.695	0.992	-0.743	-1.983	0.003
40	C	303	ASP	-1	-0.822	-0.906	3.891	0.373	0.626	0.009	-0.040	-0.222	0.000
41	C	304	LYS	1	0.852	0.915	6.989	-0.481	-0.481	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.789	-0.874	1.564	-27.453	-38.099	22.935	-8.281	-4.008	-0.077
43	C	306	LEU	0	0.036	0.030	5.903	0.299	0.299	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.013	0.012	8.528	-0.078	-0.078	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.033	-0.031	8.468	0.066	0.066	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.012	0.020	6.906	0.034	0.034	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.004	0.001	10.047	0.028	0.028	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.070	-0.049	12.912	-0.019	-0.019	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.020	-0.001	11.090	0.008	0.008	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.050	0.008	13.157	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.871	0.926	15.084	-0.287	-0.287	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.808	0.919	14.854	-0.215	-0.215	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.033	-0.001	15.197	-0.013	-0.013	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.001	-0.005	19.628	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	318	GLY	0	-0.029	-0.026	22.657	0.011	0.011	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.013	-0.011	17.383	0.001	0.001	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.004	0.005	20.911	0.001	0.001	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.848	-0.917	22.805	0.176	0.176	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.048	-0.001	21.597	-0.016	-0.016	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.012	-0.031	25.268	0.003	0.003	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.014	0.002	22.855	0.015	0.015	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.069	0.028	22.754	0.026	0.026	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.707	-0.786	22.199	0.192	0.192	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.046	-0.028	19.674	0.041	0.041	0.000	0.000	0.000	0.000
65	C	328	VAL	0	0.018	0.019	18.072	0.047	0.047	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.910	0.958	17.441	-0.192	-0.192	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.092	-0.012	17.263	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.029	-0.012	12.841	0.069	0.069	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.855	-0.955	13.067	0.538	0.538	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.055	-0.038	13.003	0.047	0.047	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.095	-0.019	11.833	0.015	0.015	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.058	0.020	4.795	0.230	0.514	-0.001	-0.006	-0.277	0.000
73	C	336	MET	0	0.029	0.025	4.224	-0.438	0.716	0.034	-0.180	-1.007	0.001
74	C	337	GLU	-1	-0.796	-0.885	5.250	0.807	0.807	0.000	0.000	0.000	0.000
75	C	338	VAL	0	-0.006	-0.017	6.667	0.075	0.075	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.006	0.011	2.690	-3.955	-1.046	3.040	-1.399	-4.549	0.011
77	C	340	MET	0	-0.036	-0.006	2.607	-1.054	1.345	0.878	-0.906	-2.371	-0.005
78	C	341	MET	0	-0.024	-0.005	3.408	0.190	0.148	0.005	0.193	-0.155	0.000
79	C	342	GLY	0	0.002	0.003	5.058	-0.423	-0.359	-0.001	-0.006	-0.057	0.000
80	C	343	LEU	0	0.005	0.011	2.326	-4.265	-2.148	3.779	-1.373	-4.524	0.013
81	C	344	MET	0	-0.013	0.002	4.320	-1.274	-1.064	0.001	-0.056	-0.155	0.000
82	C	345	TRP	0	0.000	0.000	7.105	-0.342	-0.342	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.751	0.853	2.276	1.902	2.863	0.611	-0.545	-1.026	0.002
84	C	347	SER	0	0.007	-0.006	7.413	-0.107	-0.107	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.033	0.030	10.057	-0.165	-0.165	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.865	-0.936	12.613	0.536	0.536	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.043	-0.021	12.648	-0.136	-0.136	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.011	0.025	13.648	0.052	0.052	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.023	0.005	13.146	0.012	0.012	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.848	0.914	11.056	-0.539	-0.539	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.011	0.018	5.016	-0.220	-0.078	0.000	-0.011	-0.131	0.000
92	C	355	ILE	0	-0.012	-0.019	8.379	0.050	0.050	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.033	0.005	2.856	-5.044	-1.798	3.399	-1.191	-5.455	0.013
94	C	357	ALA	0	0.038	0.014	4.608	-1.462	-1.349	-0.001	-0.010	-0.102	0.000
95	C	358	PRO	0	-0.007	-0.012	7.261	0.187	0.187	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.783	-0.880	9.870	0.362	0.362	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.014	-0.012	5.826	-0.097	-0.097	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.016	0.004	8.568	0.274	0.274	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.033	0.024	6.726	-0.195	-0.126	-0.001	-0.001	-0.068	0.000
100	C	363	ASP	-1	-0.861	-0.942	9.689	0.626	0.626	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.818	0.877	9.355	0.146	0.146	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.828	-0.896	10.227	-0.506	-0.506	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.788	-0.904	10.765	0.417	0.417	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.023	0.016	7.509	-0.094	-0.094	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.780	0.863	8.209	-0.279	-0.279	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.109	-0.042	10.438	-0.128	-0.128	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.013	0.005	4.565	-0.055	0.091	-0.001	-0.004	-0.141	0.000
108	C	371	GLU	-1	-0.806	-0.880	6.737	-3.351	-3.351	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.022	0.025	6.398	-1.308	-1.308	0.000	0.000	0.000	0.000
110	C	373	ILE	0	0.015	0.014	2.547	-2.162	-0.350	1.652	-0.669	-2.795	0.005
111	C	374	LEU	0	-0.039	-0.017	5.015	0.787	0.921	-0.001	-0.005	-0.128	0.000
112	C	375	GLU	-1	-0.838	-0.906	7.404	-1.657	-1.657	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.028	0.002	2.410	-1.038	0.257	1.836	-0.536	-2.595	-0.001
114	C	377	PHE	0	0.009	-0.004	3.350	-0.189	0.821	0.507	-0.192	-1.326	0.000
115	C	378	ASP	-1	-0.788	-0.885	6.323	0.033	0.063	-0.001	-0.001	-0.028	0.000
116	C	379	MET	0	-0.025	0.014	7.331	0.321	0.321	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.041	0.032	2.999	-0.521	-0.310	1.591	-0.312	-1.490	-0.003
118	C	381	LEU	0	0.025	0.029	7.460	0.045	0.064	-0.001	0.000	-0.018	0.000
119	C	382	ALA	0	-0.013	0.020	10.319	-0.034	-0.034	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.020	-0.032	9.936	-0.040	-0.040	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.036	-0.041	9.266	0.084	0.084	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.043	-0.042	11.460	-0.066	-0.066	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.826	0.891	14.736	-0.248	-0.248	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.053	0.004	10.158	-0.065	-0.065	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.843	0.928	13.644	-0.643	-0.643	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.859	-0.904	17.086	0.155	0.155	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.001	0.006	17.426	-0.032	-0.032	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.821	0.911	18.696	-0.289	-0.289	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.000	0.020	13.300	-0.031	-0.031	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.016	-0.021	17.073	0.013	0.013	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.023	0.012	13.556	-0.019	-0.019	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.889	0.921	16.398	-0.212	-0.212	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.725	-0.826	17.573	0.308	0.308	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.029	-0.030	9.115	0.041	0.041	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.016	0.004	13.374	0.037	0.037	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.038	-0.009	15.283	-0.011	-0.011	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.035	-0.001	12.423	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.836	0.911	8.617	-0.561	-0.561	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.019	0.009	12.235	0.006	0.006	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.053	-0.025	15.582	-0.027	-0.027	0.000	0.000	0.000	0.000
141	C	404	ILE	0	0.002	-0.003	9.459	-0.036	-0.036	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.003	-0.002	13.132	0.001	0.001	0.000	0.000	0.000	0.000
143	C	406	LEU	0	0.005	0.015	14.320	-0.028	-0.028	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.004	-0.002	13.562	-0.097	-0.097	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.023	-0.002	14.196	-0.067	-0.067	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.018	-0.007	15.426	-0.037	-0.037	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.013	0.010	16.533	-0.042	-0.042	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.015	-0.005	19.474	0.013	0.013	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.056	0.025	19.520	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.026	0.018	22.242	0.004	0.004	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.032	-0.020	23.828	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.055	-0.020	25.264	-0.022	-0.022	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.012	-0.005	25.965	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.032	-0.007	24.481	0.013	0.013	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.073	-0.047	26.866	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.876	-0.954	30.202	0.085	0.085	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.001	0.005	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.829	-0.922	31.242	0.125	0.125	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.017	-0.009	26.411	0.013	0.013	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.053	0.034	26.703	0.013	0.013	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.846	0.908	27.376	-0.096	-0.096	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.829	0.895	26.937	-0.146	-0.146	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.033	0.029	20.771	0.010	0.010	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.020	0.010	23.436	0.013	0.013	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.012	-0.007	25.545	0.001	0.001	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.000	0.011	20.623	0.002	0.002	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.045	0.027	19.049	0.011	0.011	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.011	0.011	22.005	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.017	0.001	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	433	VAL	0	-0.003	-0.009	18.267	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.031	-0.021	21.595	0.012	0.012	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.910	-0.962	23.000	0.151	0.151	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.026	-0.020	22.484	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.009	0.000	18.772	0.003	0.003	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.025	0.013	22.208	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.038	0.008	25.697	-0.008	-0.008	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.007	-0.009	21.214	-0.007	-0.007	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.009	0.007	21.865	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.004	0.024	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.832	0.909	26.849	-0.175	-0.175	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.043	-0.030	25.527	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.005	-0.001	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.027	0.003	26.633	-0.012	-0.012	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.048	0.016	30.796	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.069	0.028	31.443	0.008	0.008	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.035	0.030	31.200	0.009	0.009	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.028	-0.003	28.825	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.021	-0.015	27.104	0.015	0.015	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.017	0.003	26.268	0.012	0.012	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.002	0.004	25.927	0.007	0.007	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.749	0.842	20.473	-0.269	-0.269	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.042	0.015	21.732	0.022	0.022	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.024	0.009	21.680	0.013	0.013	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.048	-0.035	20.343	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.013	0.005	16.399	0.019	0.019	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.012	0.001	17.040	0.027	0.027	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.016	-0.010	18.407	-0.008	-0.008	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.008	0.014	13.256	-0.027	-0.027	0.000	0.000	0.000	0.000
199	C	462	LEU	0	-0.007	0.006	13.727	0.049	0.049	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.026	-0.017	14.190	-0.010	-0.010	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.013	-0.007	12.717	-0.042	-0.042	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.004	0.008	8.769	-0.030	-0.030	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.829	0.879	9.672	-0.271	-0.271	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.041	-0.031	11.025	-0.087	-0.087	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.050	0.004	7.008	-0.245	-0.245	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.015	0.000	6.864	-0.095	-0.095	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.018	-0.001	8.227	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.786	0.876	6.853	2.282	2.282	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.032	0.015	4.214	-1.864	-1.594	0.008	-0.119	-0.159	0.001
210	C	473	MET	0	-0.033	-0.017	4.789	-0.540	-0.217	0.000	-0.023	-0.301	0.000
211	C	474	GLU	-1	-0.863	-0.914	6.901	-2.903	-2.903	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.020	0.015	1.764	-26.618	-33.766	20.983	-7.085	-6.750	-0.070
213	C	476	LEU	0	0.050	0.019	2.158	-4.095	-0.960	4.624	-1.937	-5.823	0.009
214	C	477	LEU	0	0.026	0.015	3.368	0.676	0.309	0.136	0.677	-0.446	0.003
215	C	478	ASN	0	-0.009	-0.004	5.085	1.483	1.483	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.031	-0.010	2.457	-0.447	0.704	0.543	-0.524	-1.169	0.004
217	C	480	LYS	1	0.874	0.945	5.419	0.530	0.530	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.058	-0.028	8.124	0.160	0.160	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.779	0.853	8.294	2.584	2.584	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.068	-0.029	10.101	0.174	0.174	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.018	-0.004	6.736	0.158	0.158	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.034	-0.022	4.925	0.242	0.242	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.035	-0.002	7.856	-0.171	-0.171	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.006	-0.004	9.223	0.230	0.230	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.033	-0.014	8.470	-0.188	-0.188	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.857	-0.939	10.713	0.726	0.726	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.022	0.021	11.335	-0.036	-0.036	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.023	-0.028	4.584	0.108	0.339	-0.001	-0.007	-0.222	0.000
229	C	492	LEU	0	-0.040	-0.014	8.608	0.070	0.070	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.943	-0.969	10.711	0.408	0.408	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.033	-0.022	9.835	-0.164	-0.164	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.029	-0.002	6.187	0.061	0.061	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.100	-0.066	9.829	-0.395	-0.395	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.894	-0.920	12.998	0.049	0.049	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #235(C:201:789)