FMO DATABASE

FMODB ID: PGQY1

Calculation Name: 3HM1-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HM1

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

Apendix: None

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. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName	J3Z
LigandFragmentNumber	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3136802.77143
FMO2-HF: Nuclear repulsion	3038665.83851
FMO2-HF: Total energy	-98136.93292
FMO2-MP2: Total energy	-98413.757227

3D Structure

Snapshot

Ligand structure

J3Z

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.
-96.119	-77.374	72.342	-32.036	-59.050	0.071

Interactive mode: IFIE and PIEDA for fragment #237(B:1:J3Z)

Summations of interaction energy for fragment #237(B:1:J3Z)

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.
-96.119	-77.374	72.342	-32.036	-59.05	-0.071

Interaction energy analysis for fragmet #237(B:1:J3Z)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.085

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	309	SER	1	0.855	0.903	30.788	0.151	0.151	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.106	0.076	25.681	0.007	0.007	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.017	-0.008	29.832	0.003	0.003	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.057	0.027	27.363	-0.009	-0.009	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.853	-0.937	26.383	-0.118	-0.118	0.000	0.000	0.000	0.000
6	B	314	GLN	0	0.005	-0.003	26.189	-0.007	-0.007	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.011	0.018	22.579	-0.023	-0.023	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.015	0.001	21.762	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.003	-0.009	21.187	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.012	0.002	21.602	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.042	-0.024	17.744	-0.031	-0.031	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.006	-0.002	16.747	-0.024	-0.024	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.908	-0.951	16.908	-0.282	-0.282	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.097	-0.052	16.408	-0.041	-0.041	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.888	-0.942	12.011	-0.405	-0.405	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.036	-0.013	8.741	-0.036	-0.036	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.028	-0.001	10.083	0.123	0.123	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.016	-0.003	7.449	-0.263	-0.263	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.022	-0.003	6.378	0.269	0.269	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.008	-0.012	7.353	0.023	0.023	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.052	0.018	7.356	-0.469	-0.469	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.922	-0.938	8.587	-0.812	-0.812	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.026	-0.037	10.309	0.163	0.163	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.860	-0.935	11.993	-0.081	-0.081	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.053	-0.017	15.706	0.079	0.079	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.021	-0.012	17.178	0.033	0.033	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.931	0.939	18.181	-0.146	-0.146	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.061	-0.014	16.862	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.031	0.023	10.551	0.012	0.012	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.012	-0.023	12.229	0.009	0.009	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.824	-0.924	8.785	1.904	1.904	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.054	0.019	8.563	0.312	0.312	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.009	0.002	9.192	0.045	0.045	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.019	0.017	5.959	-0.258	-0.258	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.045	0.029	2.316	-3.276	-2.715	2.387	-0.743	-2.204	0.012
36	B	344	GLY	0	-0.006	0.031	5.104	-0.881	-0.775	-0.001	-0.001	-0.104	0.000
37	B	345	LEU	0	0.000	-0.003	7.148	-0.522	-0.522	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.031	-0.012	1.869	-3.249	-2.347	5.285	-1.377	-4.811	0.006
39	B	347	THR	0	0.006	-0.043	2.550	-8.195	-4.746	1.430	-1.578	-3.300	-0.024
40	B	348	ASN	0	0.018	0.038	4.205	-0.761	-0.588	0.001	-0.017	-0.156	0.000
41	B	349	LEU	0	-0.040	-0.024	2.373	-0.785	0.536	0.927	-0.500	-1.749	0.004
42	B	350	ALA	0	-0.002	-0.006	2.623	-3.001	-0.990	0.847	-0.759	-2.098	0.002
43	B	351	ASP	-1	-0.882	-0.945	3.738	-0.968	-0.726	0.027	-0.028	-0.242	0.001
44	B	352	ARG	1	0.875	0.923	6.781	2.680	2.680	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.851	-0.894	1.449	-31.574	-48.454	36.300	-14.795	-4.625	-0.099
46	B	354	LEU	0	0.042	0.017	5.834	0.947	0.947	0.000	0.000	0.000	0.000
47	B	355	VAL	0	-0.011	0.001	8.307	0.405	0.405	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.039	-0.030	8.783	0.385	0.385	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.025	0.012	7.231	0.278	0.278	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.058	0.029	10.094	0.225	0.225	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.073	-0.043	13.496	0.151	0.151	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.005	-0.001	12.023	0.080	0.080	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.064	0.038	13.972	0.087	0.087	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.915	0.953	15.597	0.598	0.598	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.875	0.939	17.270	0.520	0.520	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.007	0.025	16.351	0.039	0.039	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.031	-0.038	19.084	0.008	0.008	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.024	0.013	22.859	0.006	0.006	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.019	0.007	18.127	0.007	0.007	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.015	-0.012	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.914	-0.953	23.510	-0.221	-0.221	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.078	-0.017	21.763	0.019	0.019	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.055	0.025	25.607	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.054	0.010	21.919	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.014	0.020	21.739	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.816	-0.895	21.550	-0.268	-0.268	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.092	-0.060	20.029	-0.059	-0.059	0.000	0.000	0.000	0.000
68	B	376	VAL	0	-0.016	-0.012	17.111	-0.050	-0.050	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.071	0.051	16.218	-0.067	-0.067	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.031	-0.014	15.976	-0.034	-0.034	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.025	-0.020	13.047	-0.059	-0.059	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.877	-0.935	11.937	-0.649	-0.649	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.109	-0.044	11.126	-0.080	-0.080	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.013	0.006	10.881	-0.114	-0.114	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.010	-0.003	3.547	-1.201	-0.583	0.012	-0.063	-0.567	0.000
76	B	384	LEU	0	0.032	0.015	2.437	-2.702	-0.553	1.060	-0.453	-2.756	-0.005
77	B	385	GLU	-1	-0.876	-0.961	4.465	-0.757	-0.594	-0.001	-0.012	-0.151	0.000
78	B	386	ILE	0	-0.029	-0.018	6.603	0.347	0.347	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.015	0.007	2.800	-2.784	0.144	0.874	-0.922	-2.880	0.008
80	B	388	MET	0	-0.049	-0.017	2.093	-1.885	0.888	2.563	-1.359	-3.978	-0.006
81	B	389	ILE	0	-0.009	-0.005	3.664	0.487	0.636	0.009	0.053	-0.211	0.000
82	B	390	GLY	0	0.024	0.013	5.907	-0.017	-0.017	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.002	0.012	2.398	-2.799	-0.744	1.891	-0.914	-3.032	0.005
84	B	392	VAL	0	-0.022	0.003	4.474	-0.682	-0.572	0.000	-0.022	-0.088	0.000
85	B	393	TRP	0	-0.008	-0.005	7.503	-0.144	-0.144	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.794	0.898	2.284	-5.977	-3.895	1.283	-1.387	-1.977	0.017
87	B	395	SER	0	-0.031	-0.036	7.514	-0.061	-0.061	0.000	0.000	0.000	0.000
88	B	396	MET	0	0.033	0.030	10.175	-0.101	-0.101	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-1.003	-0.990	13.086	0.121	0.121	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.031	-0.013	12.753	-0.032	-0.032	0.000	0.000	0.000	0.000
91	B	399	PRO	0	-0.010	-0.012	13.602	0.069	0.069	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.027	-0.009	14.018	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.922	0.951	11.592	-0.330	-0.330	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.037	0.015	5.326	-0.058	-0.058	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.021	-0.012	8.300	-0.050	-0.050	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.034	0.011	2.742	-5.525	-1.486	2.495	-1.271	-5.263	0.017
97	B	405	ALA	0	0.063	0.032	4.399	-1.671	-1.558	-0.001	-0.016	-0.097	0.000
98	B	406	PRO	0	-0.006	0.015	7.131	0.314	0.314	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.041	-0.042	10.397	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.020	-0.011	6.194	-0.056	-0.056	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.002	0.007	8.798	0.302	0.302	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.021	0.001	6.748	-0.102	-0.102	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.858	-0.942	10.155	0.597	0.597	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.890	0.927	10.726	-0.388	-0.388	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.049	-0.034	11.753	0.054	0.054	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.014	0.015	10.712	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.057	0.033	8.544	0.090	0.090	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.939	0.957	8.848	-0.379	-0.379	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.112	-0.035	10.508	-0.034	-0.034	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.011	0.013	5.989	0.099	0.099	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.905	-0.941	7.743	0.954	0.954	0.000	0.000	0.000	0.000
112	B	420	GLY	0	-0.001	0.001	7.397	0.438	0.438	0.000	0.000	0.000	0.000
113	B	421	MET	0	0.010	0.019	2.052	-1.934	-1.014	4.008	-0.742	-4.186	-0.001
114	B	422	VAL	0	-0.014	-0.015	5.455	-0.475	-0.475	0.000	0.000	0.000	0.000
115	B	423	GLU	-1	-0.835	-0.928	7.458	0.655	0.655	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.005	-0.009	2.311	-1.064	-0.262	0.701	-0.256	-1.247	0.000
117	B	425	PHE	0	-0.011	-0.016	4.489	-0.178	0.171	-0.001	-0.020	-0.328	0.000
118	B	426	ASP	-1	-0.827	-0.899	6.959	0.448	0.448	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.054	-0.013	6.948	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.061	0.026	3.020	-0.910	-0.032	0.132	-0.162	-0.848	0.000
121	B	429	LEU	0	-0.002	0.004	7.146	0.037	0.037	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.050	-0.015	10.038	-0.047	-0.047	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.012	-0.033	9.129	-0.065	-0.065	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.020	0.017	9.741	-0.059	-0.059	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.044	-0.037	11.404	-0.051	-0.051	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.915	0.969	14.359	-0.090	-0.090	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.046	0.004	10.995	-0.037	-0.037	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.969	0.999	15.008	-0.292	-0.292	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.040	-0.018	17.029	-0.025	-0.025	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.063	-0.019	17.999	-0.024	-0.024	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.001	-0.009	19.939	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.033	-0.008	13.871	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	441	GLN	0	-0.003	0.005	17.782	0.000	0.000	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.076	0.029	16.047	0.003	0.003	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.872	-0.952	16.859	-0.104	-0.104	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.776	-0.882	18.221	-0.037	-0.037	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.024	-0.006	9.598	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.026	0.013	13.926	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.062	-0.021	15.331	-0.039	-0.039	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.003	-0.005	14.162	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.921	0.976	9.085	0.442	0.442	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.019	0.002	12.777	-0.076	-0.076	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.013	-0.004	15.844	-0.016	-0.016	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.008	-0.009	10.151	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.016	0.010	13.688	-0.047	-0.047	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.007	0.000	14.595	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.012	-0.018	16.191	0.032	0.032	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.063	-0.038	13.503	0.009	0.009	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.114	0.043	15.498	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	458	VAL	0	-0.033	-0.008	17.626	0.030	0.030	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.044	-0.032	20.582	0.024	0.024	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.059	-0.020	18.633	0.009	0.009	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.017	0.018	20.899	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.000	-0.008	23.585	0.020	0.020	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.021	-0.008	23.694	0.016	0.016	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.048	-0.016	24.462	0.004	0.004	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.040	-0.018	26.714	0.009	0.009	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.075	-0.017	29.218	0.013	0.013	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.765	0.877	27.533	0.199	0.199	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.054	-0.035	29.622	0.000	0.000	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.002	-0.013	32.293	0.005	0.005	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.817	-0.887	31.810	-0.163	-0.163	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.721	-0.853	27.653	-0.184	-0.184	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.867	0.925	25.579	0.143	0.143	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.860	-0.908	26.662	-0.144	-0.144	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.050	-0.029	25.966	0.020	0.020	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.058	0.025	21.989	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	476	HIS	0	-0.018	-0.032	24.031	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.931	0.976	25.954	0.141	0.141	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.043	-0.001	22.776	0.010	0.010	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.037	0.007	19.545	0.004	0.004	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.876	-0.931	23.376	-0.129	-0.129	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.859	0.946	26.259	0.141	0.141	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.004	-0.012	19.908	0.006	0.006	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.000	0.002	23.317	0.012	0.012	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.939	-0.981	24.670	-0.103	-0.103	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.085	-0.048	23.224	0.008	0.008	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.033	0.008	19.676	0.009	0.009	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.023	0.015	23.671	0.012	0.012	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.037	-0.009	27.116	0.011	0.011	0.000	0.000	0.000	0.000
181	B	489	LEU	0	0.006	-0.005	22.006	0.005	0.005	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.030	0.003	22.776	0.011	0.011	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.021	-0.018	26.963	0.007	0.007	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.904	0.969	27.344	0.096	0.096	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.046	-0.013	26.730	0.002	0.002	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.010	-0.003	28.862	0.007	0.007	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.028	-0.003	26.233	0.006	0.006	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.022	-0.021	30.826	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.053	0.007	32.064	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.005	-0.015	32.137	0.000	0.000	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.051	0.049	29.616	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.020	-0.001	27.944	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.066	0.018	27.024	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.035	-0.015	26.892	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.789	0.887	20.792	0.001	0.001	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.035	0.019	22.444	0.000	0.000	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.028	0.015	21.868	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.041	-0.037	21.202	0.001	0.001	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.014	0.013	17.269	0.006	0.006	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.021	0.002	16.891	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.037	-0.015	17.730	-0.019	-0.019	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.040	-0.021	12.938	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.037	0.019	12.912	-0.018	-0.018	0.000	0.000	0.000	0.000
204	B	512	SER	0	0.015	0.023	13.146	-0.067	-0.067	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.027	-0.019	12.559	-0.047	-0.047	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.016	0.001	7.724	-0.042	-0.042	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.955	1.017	8.462	0.273	0.273	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.078	-0.037	9.877	-0.106	-0.106	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.019	-0.020	5.762	0.001	0.001	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.071	0.036	5.357	-0.620	-0.620	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.050	0.020	5.802	-0.543	-0.543	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.921	0.970	6.382	0.154	0.154	0.000	0.000	0.000	0.000
213	B	521	GLY	0	-0.002	-0.011	2.332	0.467	0.385	2.032	-0.897	-1.052	0.001
214	B	522	MET	0	0.041	0.018	2.269	-4.075	-3.600	2.750	-0.371	-2.854	-0.036
215	B	523	GLU	-1	-0.933	-0.963	4.962	0.988	1.043	-0.001	-0.003	-0.051	0.000
216	B	524	HIS	0	-0.050	-0.025	2.305	-8.351	-5.515	2.537	-2.109	-3.263	0.022
217	B	525	LEU	0	0.000	0.013	2.252	0.265	2.980	2.742	-1.257	-4.200	0.003
218	B	526	TYR	0	0.088	0.038	3.663	-1.345	-1.032	0.054	-0.029	-0.339	0.002
219	B	527	SER	0	-0.045	-0.021	6.909	-0.271	-0.271	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.002	-0.017	4.123	-1.440	-1.171	0.001	-0.023	-0.246	0.000
221	B	529	LYS	1	1.004	1.007	6.817	-1.440	-1.440	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.126	-0.055	8.953	-0.416	-0.416	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.931	0.972	9.586	-2.111	-2.111	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.052	-0.023	11.931	-0.007	-0.007	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.009	0.014	7.552	-0.170	-0.170	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.047	-0.029	6.136	-0.157	-0.157	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.036	-0.008	9.596	0.067	0.067	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.014	-0.006	5.461	0.064	0.064	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.034	0.025	8.397	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.901	-0.961	10.644	-0.291	-0.291	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.026	0.002	10.651	0.024	0.024	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.032	-0.004	4.770	-0.227	-0.076	-0.001	-0.003	-0.147	0.000
233	B	541	LEU	0	-0.103	-0.059	8.245	0.119	0.119	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.956	-0.978	10.184	-0.473	-0.473	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.054	-0.005	7.902	-0.018	-0.018	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.966	-0.984	5.588	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:1:J3Z)