FMO DATABASE

FMODB ID: XYJ2P

Calculation Name: 3OLL-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 3OLL

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	-3072678.93014
FMO2-HF: Nuclear repulsion	2976282.962862
FMO2-HF: Total energy	-96395.967278
FMO2-MP2: Total energy	-96666.584701

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.
-87.341	-65.236	72.938	-26.563	-68.482	0.101

Interactive mode: IFIE and PIEDA for fragment #235(D:600:EST)

Summations of interaction energy for fragment #235(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.
-87.341	-65.236	72.938	-26.563	-68.482	-0.101

Interaction energy analysis for fragmet #235(D:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.098 / q_NPA : -0.083

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	0.851	0.913	30.529	-0.054	-0.054	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.171	0.071	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.817	-0.885	24.973	0.103	0.103	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.045	0.011	24.344	0.006	0.006	0.000	0.000	0.000	0.000
5	D	268	LEU	0	-0.011	0.028	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.019	-0.012	20.635	0.005	0.005	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.066	-0.015	20.013	0.012	0.012	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.044	0.004	20.218	-0.009	-0.009	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.003	-0.008	16.670	-0.010	-0.010	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.037	-0.019	15.626	0.016	0.016	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.873	-0.944	16.148	-0.001	-0.001	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.041	0.021	15.271	-0.031	-0.031	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.773	-0.836	10.448	0.109	0.109	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.014	0.008	8.181	0.005	0.005	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.039	-0.023	10.345	0.072	0.072	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.032	-0.013	6.457	-0.273	-0.273	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.044	-0.016	5.621	0.473	0.473	0.000	0.000	0.000	0.000
18	D	281	LEU	0	-0.020	-0.006	6.736	0.012	0.012	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.035	-0.030	6.374	-0.129	-0.129	0.000	0.000	0.000	0.000
20	D	283	SER	0	0.019	0.004	9.327	0.123	0.123	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.774	0.849	10.871	-0.321	-0.321	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.009	0.009	11.471	-0.053	-0.053	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.005	0.003	14.270	0.011	0.011	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.021	-0.019	16.540	-0.012	-0.012	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.012	0.007	16.311	0.018	0.018	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.008	0.013	10.205	0.007	0.007	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.003	-0.013	12.068	-0.033	-0.033	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.708	-0.858	7.848	-0.629	-0.629	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.058	0.033	8.552	0.147	0.147	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.040	-0.028	9.772	0.094	0.094	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.018	0.015	6.274	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.059	0.036	2.438	-2.986	-1.829	3.003	-0.911	-3.249	0.008
33	D	296	MET	0	-0.007	0.037	5.741	0.145	0.145	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.049	-0.021	7.446	-0.178	-0.178	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.023	0.000	2.465	-2.721	-0.522	0.753	-0.453	-2.499	0.001
36	D	299	THR	0	0.002	-0.023	2.606	-6.421	-3.032	1.878	-1.688	-3.579	-0.025
37	D	300	LYS	1	0.882	0.948	4.078	-0.389	-0.167	0.002	-0.014	-0.209	0.000
38	D	301	LEU	0	-0.016	0.002	2.215	-1.357	-0.160	2.164	-0.670	-2.692	0.003
39	D	302	ALA	0	0.027	0.009	2.255	-3.208	-1.497	3.808	-1.710	-3.808	0.004
40	D	303	ASP	-1	-0.746	-0.861	3.578	-0.237	-0.191	0.085	0.237	-0.367	0.001
41	D	304	LYS	1	0.787	0.877	6.723	0.419	0.419	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.758	-0.855	1.668	-25.183	-30.592	13.871	-4.983	-3.478	-0.057
43	D	306	LEU	0	0.013	0.005	5.715	0.614	0.614	0.000	0.000	0.000	0.000
44	D	307	VAL	0	-0.031	-0.015	8.131	0.131	0.131	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.018	-0.024	8.491	0.236	0.236	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.014	0.019	6.909	0.123	0.123	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.010	0.005	9.979	0.116	0.116	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.032	-0.024	12.678	0.057	0.057	0.000	0.000	0.000	0.000
49	D	312	TRP	0	0.001	0.009	11.161	0.040	0.040	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.049	0.018	13.115	0.038	0.038	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.867	0.920	15.101	0.018	0.018	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.801	0.917	14.805	0.113	0.113	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.023	0.000	15.575	0.008	0.008	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.023	0.007	19.963	0.002	0.002	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.007	0.003	22.972	0.011	0.011	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.017	-0.015	17.158	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.021	-0.016	21.123	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.890	-0.936	23.036	0.026	0.026	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.020	0.011	21.551	0.001	0.001	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.008	-0.025	25.390	-0.006	-0.006	0.000	0.000	0.000	0.000
61	D	324	LEU	0	-0.011	-0.017	23.182	0.004	0.004	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.045	0.015	22.461	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.735	-0.825	21.078	0.055	0.055	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.061	-0.022	19.748	0.005	0.005	0.000	0.000	0.000	0.000
65	D	328	VAL	0	-0.045	-0.006	16.735	-0.004	-0.004	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.900	0.950	16.329	-0.029	-0.029	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.012	-0.018	16.768	0.012	0.012	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.001	0.011	12.162	0.033	0.033	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.902	-0.969	12.142	0.168	0.168	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.016	-0.004	12.107	0.007	0.007	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.044	-0.018	11.039	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.089	0.021	4.392	-0.112	0.177	-0.001	-0.008	-0.280	0.000
73	D	336	MET	0	-0.010	0.011	2.684	-1.907	-0.465	1.884	-0.521	-2.806	-0.001
74	D	337	GLU	-1	-0.750	-0.879	4.228	0.436	0.634	0.000	-0.032	-0.167	0.000
75	D	338	VAL	0	-0.026	-0.014	6.447	0.244	0.244	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.019	0.005	2.714	-3.786	-0.764	2.345	-1.308	-4.059	0.010
77	D	340	MET	0	-0.011	0.014	2.285	-2.124	0.632	5.248	-1.751	-6.254	-0.013
78	D	341	MET	0	0.003	0.001	3.442	0.123	0.103	0.011	0.237	-0.228	0.000
79	D	342	GLY	0	-0.006	0.005	4.805	-0.525	-0.444	-0.001	-0.009	-0.070	0.000
80	D	343	LEU	0	0.017	0.017	2.322	-3.954	-2.147	4.128	-1.388	-4.546	0.007
81	D	344	MET	0	-0.031	-0.005	4.177	-1.419	-1.183	0.002	-0.059	-0.180	0.000
82	D	345	TRP	0	-0.054	-0.026	7.022	-0.331	-0.331	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.741	0.826	2.291	2.746	3.891	0.608	-0.628	-1.126	0.002
84	D	347	SER	0	0.014	-0.004	7.276	-0.138	-0.138	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.005	0.012	9.896	-0.150	-0.150	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.868	-0.941	12.692	0.400	0.400	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.034	-0.005	12.592	-0.076	-0.076	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.022	-0.023	14.059	0.034	0.034	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.002	0.010	13.175	-0.039	-0.039	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.802	0.872	11.100	-0.407	-0.407	0.000	0.000	0.000	0.000
91	D	354	LEU	0	0.018	0.016	4.765	-0.169	-0.031	-0.001	-0.003	-0.134	0.000
92	D	355	ILE	0	0.000	-0.002	8.305	-0.054	-0.054	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.026	0.003	2.138	-4.966	-1.319	3.710	-1.402	-5.956	0.011
94	D	357	ALA	0	0.044	0.030	4.651	-1.530	-1.371	-0.001	-0.015	-0.144	0.000
95	D	358	PRO	0	-0.037	-0.029	7.364	0.247	0.247	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.809	-0.908	10.516	-0.152	-0.152	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.043	-0.010	6.325	0.005	0.005	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.027	0.019	8.396	0.384	0.384	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.013	-0.004	6.249	-0.186	-0.186	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.807	-0.900	10.097	0.467	0.467	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.804	0.861	10.166	-0.030	-0.030	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.802	-0.895	10.783	-0.103	-0.103	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.739	-0.832	10.830	0.298	0.298	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.027	0.012	8.186	-0.041	-0.041	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.803	0.873	8.669	-0.160	-0.160	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.077	-0.024	10.265	-0.019	-0.019	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.000	-0.002	4.507	-0.049	0.073	-0.001	-0.005	-0.116	0.000
108	D	371	GLU	-1	-0.796	-0.885	7.576	-1.185	-1.185	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.023	0.008	6.517	-0.707	-0.707	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.003	0.013	2.236	-1.102	-0.868	3.742	-0.605	-3.371	0.000
111	D	374	LEU	0	-0.024	-0.011	4.891	0.324	0.426	-0.001	-0.003	-0.098	0.000
112	D	375	GLU	-1	-0.821	-0.895	6.847	-0.961	-0.961	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.018	0.007	2.336	-1.159	-0.425	2.415	-0.392	-2.757	-0.001
114	D	377	PHE	0	-0.004	-0.011	3.873	0.063	0.589	0.001	-0.047	-0.480	0.000
115	D	378	ASP	-1	-0.754	-0.837	6.645	0.222	0.222	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.024	0.001	7.707	0.056	0.056	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.044	0.023	2.950	-0.787	0.086	0.183	-0.175	-0.881	-0.001
118	D	381	LEU	0	0.034	0.031	7.246	0.054	0.054	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.019	0.009	9.984	-0.043	-0.043	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.022	-0.028	9.273	-0.044	-0.044	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.008	-0.029	8.583	0.046	0.046	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.055	-0.041	11.054	-0.071	-0.071	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.821	0.914	14.210	-0.246	-0.246	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.042	0.000	9.929	-0.065	-0.065	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.856	0.927	13.442	-0.560	-0.560	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.876	-0.926	16.613	0.156	0.156	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.014	-0.020	17.237	-0.034	-0.034	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.879	0.958	18.963	-0.225	-0.225	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.014	0.020	13.175	-0.030	-0.030	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.016	-0.021	17.125	0.000	0.000	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.089	0.046	12.952	0.059	0.059	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.856	0.907	15.878	-0.116	-0.116	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.738	-0.836	17.398	0.225	0.225	0.000	0.000	0.000	0.000
134	D	397	TYR	0	0.004	-0.019	8.863	0.046	0.046	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.007	0.014	12.969	0.034	0.034	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.036	-0.012	14.591	-0.018	-0.018	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.023	0.002	12.413	-0.012	-0.012	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.838	0.899	8.124	-0.314	-0.314	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.004	0.005	12.033	-0.020	-0.020	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.032	-0.018	15.317	-0.020	-0.020	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.019	-0.005	9.460	-0.021	-0.021	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.034	-0.006	13.357	-0.024	-0.024	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.010	-0.013	14.696	-0.040	-0.040	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.033	-0.016	16.616	-0.032	-0.032	0.000	0.000	0.000	0.000
145	D	408	SER	0	0.047	0.015	14.997	0.012	0.012	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.016	0.004	17.511	-0.018	-0.018	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.017	0.000	19.607	-0.005	-0.005	0.000	0.000	0.000	0.000
148	D	411	TYR	0	0.014	0.022	21.702	-0.004	-0.004	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.027	0.001	25.708	0.001	0.001	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.008	0.011	23.608	-0.003	-0.003	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.005	-0.006	28.309	0.001	0.001	0.000	0.000	0.000	0.000
152	D	415	THR	0	0.038	0.022	26.030	0.000	0.000	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.007	0.007	27.410	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.040	-0.050	28.740	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.054	-0.032	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.787	-0.864	29.574	0.026	0.026	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.057	0.029	31.703	0.000	0.000	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.892	-0.950	31.096	0.032	0.032	0.000	0.000	0.000	0.000
159	D	422	SER	0	0.004	-0.013	25.930	0.005	0.005	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.028	-0.009	25.937	0.002	0.002	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.786	0.892	27.016	-0.025	-0.025	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.841	0.927	26.970	-0.030	-0.030	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.034	0.028	20.745	0.003	0.003	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.000	0.002	24.144	0.008	0.008	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.013	-0.007	26.126	0.005	0.005	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.000	0.001	21.273	0.003	0.003	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.022	0.014	19.784	0.010	0.010	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.054	-0.028	22.487	0.009	0.009	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.028	0.021	24.883	0.007	0.007	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.002	-0.016	18.555	0.002	0.002	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.005	-0.014	21.260	0.021	0.021	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.867	-0.928	22.257	0.092	0.092	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.061	-0.030	22.680	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.015	0.013	18.165	0.003	0.003	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.014	0.006	21.732	0.002	0.002	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.002	-0.014	24.975	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.027	-0.018	21.012	-0.008	-0.008	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.007	0.013	21.358	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.005	0.006	24.428	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.782	0.907	25.327	-0.111	-0.111	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.043	-0.028	25.892	-0.003	-0.003	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.010	-0.001	27.912	-0.003	-0.003	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.020	0.005	26.801	-0.007	-0.007	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.059	0.025	31.104	0.000	0.000	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.066	0.026	31.190	0.007	0.007	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.042	0.025	30.252	0.002	0.002	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.018	0.000	28.819	0.011	0.011	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.033	-0.023	26.747	0.012	0.012	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.015	-0.002	25.669	0.010	0.010	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.012	0.003	25.282	0.008	0.008	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.758	0.841	20.216	-0.206	-0.206	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.047	0.016	21.211	0.021	0.021	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.024	0.012	20.948	0.013	0.013	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.023	-0.024	19.471	0.009	0.009	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.032	0.014	15.998	0.025	0.025	0.000	0.000	0.000	0.000
196	D	459	LEU	0	0.006	0.012	16.258	0.027	0.027	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.020	-0.006	17.220	-0.009	-0.009	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.022	-0.009	13.159	-0.009	-0.009	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.010	0.006	12.385	0.043	0.043	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.032	-0.013	12.568	-0.006	-0.006	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.006	-0.007	11.520	-0.060	-0.060	0.000	0.000	0.000	0.000
202	D	465	VAL	0	-0.016	0.003	7.200	-0.008	-0.008	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.819	0.895	8.262	-0.230	-0.230	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.007	0.005	9.855	-0.102	-0.102	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.032	0.004	5.816	-0.144	-0.144	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.029	-0.043	5.202	-0.283	-0.283	0.000	0.000	0.000	0.000
207	D	470	ASN	0	-0.041	-0.021	6.202	-0.075	-0.075	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.784	0.888	6.240	0.904	0.904	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.035	-0.003	2.313	-1.422	-0.895	1.461	-0.839	-1.149	0.001
210	D	473	MET	0	0.012	0.016	2.988	-2.007	-0.261	0.245	-0.462	-1.530	-0.015
211	D	474	GLU	-1	-0.824	-0.905	5.505	-0.660	-0.660	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.026	0.002	1.844	-16.739	-21.854	16.718	-5.151	-6.451	-0.047
213	D	476	LEU	0	0.010	0.002	2.100	-3.078	-1.090	4.641	-1.617	-5.013	0.010
214	D	477	LEU	0	0.037	0.020	3.724	-0.480	-0.054	0.035	-0.121	-0.340	0.001
215	D	478	ASN	0	-0.022	-0.014	6.031	0.506	0.506	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.068	-0.029	3.592	0.168	0.509	0.004	-0.062	-0.282	0.000
217	D	480	LYS	1	0.795	0.895	6.192	-0.194	-0.194	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.056	-0.017	8.927	-0.057	-0.057	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.772	0.862	8.024	0.833	0.833	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.099	-0.055	9.875	0.074	0.074	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.021	-0.004	9.609	0.021	0.021	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.043	-0.027	6.016	0.005	0.005	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.006	0.015	9.217	0.054	0.054	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.030	0.005	6.091	0.104	0.104	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.031	-0.015	8.427	-0.259	-0.259	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.840	-0.919	10.446	-0.115	-0.115	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.001	0.013	11.291	-0.022	-0.022	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.032	-0.030	4.749	-0.109	0.080	-0.001	-0.005	-0.183	0.000
229	D	492	LEU	0	-0.012	-0.005	8.634	0.122	0.122	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.843	-0.910	10.791	0.110	0.110	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.067	-0.041	9.402	-0.040	-0.040	0.000	0.000	0.000	0.000
232	D	495	LEU	0	0.016	0.006	5.642	0.135	0.135	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.063	-0.032	9.695	-0.024	-0.024	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.920	-0.940	11.189	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:600:EST)