FMO DATABASE

FMODB ID: PZ1NX

Calculation Name: 2JJ3-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (3as,4r,9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ligand 3-letter code: JJ3

PDB ID: 2JJ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3048635.889531
FMO2-HF: Nuclear repulsion	2952017.817915
FMO2-HF: Total energy	-96618.071616
FMO2-MP2: Total energy	-96889.132649

3D Structure

Snapshot

Ligand structure

JJ3

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.
-72.046	-108.990	147.144	-32.383	-77.824	0.141

Interactive mode: IFIE and PIEDA for fragment #235(B:1501:JJ3)

Summations of interaction energy for fragment #235(B:1501:JJ3)

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.
-72.046	-108.99	147.144	-32.383	-77.824	-0.141

Interaction energy analysis for fragmet #235(B:1501:JJ3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.142 / q_NPA : -0.101

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	B	264	SER	1	0.872	0.920	27.928	-0.071	-0.071	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.120	0.053	26.168	0.003	0.003	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.883	-0.934	25.507	0.086	0.086	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.035	0.002	25.927	0.002	0.002	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.001	0.008	22.006	0.000	0.000	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.031	0.011	20.917	0.007	0.007	0.000	0.000	0.000	0.000
7	B	270	LEU	0	0.001	0.003	20.677	0.010	0.010	0.000	0.000	0.000	0.000
8	B	271	THR	0	-0.007	-0.005	20.938	-0.004	-0.004	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.027	-0.022	16.886	-0.005	-0.005	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.028	-0.017	16.575	0.010	0.010	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.936	-0.970	16.867	0.077	0.077	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.084	-0.030	16.215	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.848	-0.910	12.101	0.301	0.301	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.028	-0.014	8.756	-0.040	-0.040	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.006	0.019	10.846	0.071	0.071	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.023	0.003	9.396	-0.105	-0.105	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.023	0.012	6.310	0.022	0.022	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.030	0.014	8.177	0.066	0.066	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.021	0.022	7.150	-0.069	-0.069	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.068	-0.053	9.465	0.044	0.044	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.850	0.902	12.619	-0.259	-0.259	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.070	0.040	9.927	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.002	-0.013	10.419	-0.050	-0.050	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.035	-0.021	13.025	0.008	0.008	0.000	0.000	0.000	0.000
25	B	288	PRO	0	-0.010	-0.002	15.896	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.010	0.005	11.873	-0.017	-0.017	0.000	0.000	0.000	0.000
27	B	290	THR	0	-0.001	0.012	14.629	0.044	0.044	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.821	-0.895	12.150	0.103	0.103	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.042	0.031	11.267	0.041	0.041	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.012	-0.030	9.661	0.113	0.113	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.033	0.029	4.636	-0.212	-0.055	-0.001	-0.004	-0.153	0.000
32	B	295	MET	0	0.046	0.026	2.807	-2.389	-0.527	2.415	-0.930	-3.348	0.012
33	B	296	MET	0	-0.011	0.034	3.999	-0.645	-0.240	0.002	-0.085	-0.322	0.000
34	B	297	SER	0	-0.060	-0.052	6.374	-0.257	-0.257	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.042	0.019	2.078	-4.782	-1.871	3.613	-1.412	-5.112	0.009
36	B	299	THR	0	0.022	-0.042	1.770	4.050	-9.800	32.239	-11.169	-7.219	-0.007
37	B	300	LYS	1	0.917	0.969	2.740	11.842	-0.742	0.011	13.651	-1.077	-0.012
38	B	301	LEU	0	-0.086	-0.035	2.873	-0.665	0.711	0.167	-0.332	-1.211	0.001
39	B	302	ALA	0	0.068	0.015	1.953	-2.659	-2.820	5.468	-2.053	-3.254	-0.005
40	B	303	ASP	-1	-0.882	-0.939	3.615	-0.462	-0.134	0.023	-0.002	-0.349	0.000
41	B	304	LYS	1	0.905	0.952	5.372	0.562	0.607	-0.001	-0.002	-0.043	0.000
42	B	305	GLU	-1	-0.853	-0.896	1.445	-34.673	-53.270	40.096	-16.266	-5.233	-0.113
43	B	306	LEU	0	0.031	0.015	5.680	0.574	0.574	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.054	0.039	8.299	0.174	0.174	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.027	-0.028	8.750	0.226	0.226	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.048	0.013	7.029	0.134	0.134	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.057	0.033	9.876	0.103	0.103	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.051	-0.039	13.199	0.035	0.035	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.035	-0.016	11.766	0.046	0.046	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.052	0.019	13.589	0.021	0.021	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.916	0.957	15.353	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.924	0.969	15.914	0.010	0.010	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.018	0.014	15.413	0.006	0.006	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.020	-0.028	19.440	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.052	0.021	23.281	0.005	0.005	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.012	0.018	17.866	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.017	-0.009	21.260	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-1.015	-0.993	23.231	0.036	0.036	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.034	-0.003	21.891	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.015	0.009	25.684	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.075	0.019	21.706	0.006	0.006	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.011	0.000	21.373	0.010	0.010	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.713	-0.858	21.113	0.071	0.071	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.087	-0.043	19.889	0.017	0.017	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.068	0.026	16.240	0.022	0.022	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.885	0.983	15.969	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.046	-0.018	16.296	0.027	0.027	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.010	-0.014	13.335	0.052	0.052	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.850	-0.917	11.669	0.311	0.311	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.067	-0.035	11.380	0.075	0.075	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.050	-0.015	11.365	0.038	0.038	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.049	0.013	3.672	-0.511	0.158	0.003	-0.068	-0.604	0.000
73	B	336	MET	0	0.038	0.033	2.439	-3.470	-1.048	2.732	-0.931	-4.223	0.002
74	B	337	GLU	-1	-0.844	-0.941	4.831	0.035	0.194	-0.001	-0.005	-0.154	0.000
75	B	338	VAL	0	-0.025	-0.013	6.742	0.037	0.037	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.002	0.008	2.716	-3.139	-0.396	2.797	-1.376	-4.164	0.010
77	B	340	MET	0	-0.014	0.003	2.427	-3.045	0.629	2.405	-1.305	-4.774	-0.010
78	B	341	MET	0	-0.015	0.001	3.425	0.111	0.102	0.010	0.178	-0.179	0.000
79	B	342	GLY	0	-0.016	-0.010	5.489	-0.170	-0.170	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.022	-0.012	2.611	-2.509	-0.542	0.504	-0.688	-1.783	0.004
81	B	344	MET	0	-0.020	-0.008	4.554	-0.796	-0.675	0.000	-0.016	-0.104	0.000
82	B	345	TRP	0	0.014	0.005	7.461	-0.213	-0.213	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.860	0.936	2.665	-5.309	-3.900	0.307	-0.646	-1.070	0.006
84	B	347	SER	0	-0.028	-0.017	7.461	-0.045	-0.045	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.040	-0.004	10.178	-0.152	-0.152	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.910	-0.951	12.686	0.308	0.308	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.061	-0.030	13.632	-0.073	-0.073	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.005	-0.003	13.859	0.075	0.075	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.001	0.003	12.700	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.941	0.969	10.938	-0.523	-0.523	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.023	0.015	4.761	-0.153	-0.029	-0.001	-0.002	-0.121	0.000
92	B	355	ILE	0	-0.007	-0.006	8.275	0.094	0.094	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.049	0.017	2.008	-3.616	-1.212	4.148	-1.433	-5.119	0.011
94	B	357	ALA	0	0.018	0.000	4.529	-0.974	-0.845	-0.001	-0.012	-0.117	0.000
95	B	358	PRO	0	-0.036	-0.020	7.113	0.152	0.152	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.822	-0.889	10.206	0.246	0.246	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.067	-0.028	6.061	-0.080	-0.080	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.017	-0.007	8.699	0.374	0.374	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.020	0.017	5.894	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.909	-0.958	9.461	0.594	0.594	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.861	0.913	8.994	0.007	0.007	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.907	-0.958	9.501	0.080	0.080	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.824	-0.904	9.494	0.594	0.594	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.011	-0.015	6.832	0.040	0.040	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.848	0.916	7.643	-0.261	-0.261	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.082	-0.021	9.530	-0.092	-0.092	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.013	0.003	5.739	-0.039	-0.039	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.878	-0.938	8.453	-0.884	-0.884	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.019	0.001	6.792	-0.635	-0.635	0.000	0.000	0.000	0.000
110	B	373	ILE	0	0.005	-0.004	2.307	-2.090	-0.865	1.509	-0.490	-2.245	0.001
111	B	374	LEU	0	-0.013	-0.009	5.119	0.401	0.516	-0.001	-0.002	-0.111	0.000
112	B	375	GLU	-1	-0.927	-0.953	7.696	-1.043	-1.043	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.038	0.010	2.048	-0.899	-0.886	3.501	-0.670	-2.844	-0.002
114	B	377	PHE	0	0.019	-0.009	2.228	-0.253	-0.475	2.643	-0.465	-1.957	0.003
115	B	378	ASP	-1	-0.801	-0.894	5.368	0.073	0.075	-0.001	-0.001	-0.001	0.000
116	B	379	MET	0	-0.058	0.005	6.901	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.017	0.011	3.105	-0.576	0.215	0.069	-0.127	-0.734	0.000
118	B	381	LEU	0	0.016	0.036	7.441	0.169	0.169	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.001	0.016	9.835	0.021	0.021	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.019	-0.028	10.296	0.000	0.000	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.014	-0.037	9.424	0.084	0.084	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.042	-0.044	11.637	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.952	1.000	14.964	-0.111	-0.111	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.047	0.004	11.028	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.908	0.962	14.498	-0.377	-0.377	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.958	-0.975	16.859	0.144	0.144	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.090	-0.031	17.958	-0.024	-0.024	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.979	0.989	19.426	-0.172	-0.172	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.022	0.008	13.602	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.038	-0.034	17.599	0.007	0.007	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.074	0.031	15.246	0.022	0.022	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.965	0.967	17.029	-0.144	-0.144	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.762	-0.846	18.167	0.172	0.172	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.036	0.017	9.636	0.051	0.051	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.029	-0.001	13.905	0.019	0.019	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.032	-0.006	15.722	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.045	0.015	12.724	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.826	0.904	9.323	-0.430	-0.430	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.031	0.015	12.395	0.001	0.001	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.044	-0.030	15.330	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.026	-0.009	10.071	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.023	0.014	13.404	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.016	-0.020	14.271	-0.022	-0.022	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.022	-0.011	16.797	-0.031	-0.031	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.043	-0.005	14.062	-0.025	-0.025	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.013	0.006	15.604	-0.030	-0.030	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.040	0.004	18.369	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.013	0.007	19.977	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.041	-0.003	20.976	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.050	-0.015	23.136	0.000	0.000	0.000	0.000	0.000	0.000
151	B	414	VAL	0	-0.047	-0.024	25.647	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.025	0.000	26.653	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.010	0.014	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	417	THR	0	0.006	0.005	31.874	0.002	0.002	0.000	0.000	0.000	0.000
155	B	418	GLN	0	0.001	0.008	33.475	0.000	0.000	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.791	-0.887	32.073	0.030	0.030	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.008	-0.009	31.691	0.003	0.003	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.874	-0.953	30.880	0.026	0.026	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.052	-0.036	26.267	0.003	0.003	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.023	0.006	27.617	0.006	0.006	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.794	0.876	28.072	-0.025	-0.025	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.909	0.955	27.730	-0.038	-0.038	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.052	0.034	21.135	0.004	0.004	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.024	0.009	24.339	0.007	0.007	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.047	-0.016	26.581	0.001	0.001	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.028	0.004	22.400	0.003	0.003	0.000	0.000	0.000	0.000
167	B	430	LEU	0	-0.001	0.008	19.927	0.009	0.009	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.012	0.009	22.839	0.006	0.006	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.006	0.018	24.886	0.002	0.002	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.017	-0.016	18.754	0.003	0.003	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.008	-0.008	22.093	0.010	0.010	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.896	-0.947	23.292	0.066	0.066	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.076	-0.034	22.725	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.041	0.014	19.612	0.005	0.005	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.008	0.004	22.602	0.001	0.001	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.004	-0.006	25.460	0.001	0.001	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.073	-0.051	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.020	-0.013	22.519	0.000	0.000	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.033	0.030	25.661	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.834	0.938	26.197	-0.109	-0.109	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.041	-0.025	26.573	0.004	0.004	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.030	-0.014	28.486	0.000	0.000	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.048	0.000	27.458	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.034	-0.004	31.640	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.083	0.015	32.025	0.003	0.003	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.011	0.012	32.050	0.005	0.005	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.102	0.044	29.418	0.000	0.000	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.007	0.006	27.881	0.007	0.007	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.006	0.008	26.994	0.005	0.005	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.029	-0.015	26.828	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.738	0.846	20.755	-0.154	-0.154	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.040	0.026	22.339	0.011	0.011	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.017	0.004	21.970	0.005	0.005	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.013	-0.026	21.267	-0.014	-0.014	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.014	-0.006	17.803	0.005	0.005	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.010	-0.007	17.156	0.012	0.012	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.032	-0.009	18.226	-0.016	-0.016	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.009	-0.005	14.378	-0.030	-0.030	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.020	0.022	13.538	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.001	0.010	13.375	-0.020	-0.020	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.011	-0.008	12.817	-0.090	-0.090	0.000	0.000	0.000	0.000
202	B	465	VAL	0	-0.004	0.005	8.249	-0.093	-0.093	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.908	0.959	8.878	-0.149	-0.149	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.017	-0.014	9.869	-0.124	-0.124	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.052	0.002	6.282	-0.181	-0.181	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.021	-0.003	5.381	-0.600	-0.600	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.008	-0.008	6.096	0.092	0.092	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.960	0.983	6.278	1.062	1.062	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.029	0.006	2.713	-2.186	-1.421	0.484	-0.503	-0.747	0.001
210	B	473	MET	0	0.012	0.006	3.210	-0.477	0.607	0.184	-0.110	-1.158	-0.004
211	B	474	GLU	-1	-0.961	-0.971	5.975	-0.869	-0.869	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.029	-0.010	1.870	-18.291	-21.079	12.991	-4.968	-5.236	-0.054
213	B	476	LEU	0	0.014	-0.001	2.148	-2.022	-2.242	12.411	-4.365	-7.826	0.008
214	B	477	LEU	0	-0.023	-0.018	2.910	4.537	-1.466	0.464	6.253	-0.714	0.002
215	B	478	ASN	0	-0.024	0.026	5.532	0.337	0.337	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.024	-0.009	4.023	-0.899	-0.302	0.008	-0.133	-0.472	0.000
217	B	480	LYS	1	0.892	0.936	6.140	0.863	0.863	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.013	-0.009	9.004	0.011	0.011	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.954	0.967	9.675	0.009	0.009	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.060	-0.035	9.712	-0.017	-0.017	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.031	-0.002	5.185	0.094	0.094	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.011	-0.007	4.700	-0.094	0.033	-0.001	-0.012	-0.114	0.000
223	B	486	PRO	0	0.030	0.016	4.187	-0.490	-0.279	0.000	-0.033	-0.178	0.000
224	B	487	VAL	0	0.036	0.008	1.976	4.901	-5.599	15.948	-1.794	-3.654	-0.004
225	B	488	TYR	0	-0.037	-0.023	4.347	0.005	0.160	0.000	-0.055	-0.100	0.000
226	B	489	ASP	-1	-0.858	-0.933	6.620	0.138	0.138	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.011	0.002	6.852	-0.027	-0.027	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.018	-0.021	7.525	-0.024	-0.024	0.000	0.000	0.000	0.000
229	B	492	LEU	0	0.014	0.002	9.269	-0.030	-0.030	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.986	-0.982	11.959	-0.029	-0.029	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.100	-0.047	8.500	-0.023	-0.023	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.063	-0.029	12.266	0.000	0.000	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.099	-0.036	15.132	-0.007	-0.007	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.999	-0.980	16.952	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:1501:JJ3)