FMO DATABASE

FMODB ID: JPL9X

Calculation Name: 3Q95-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estriol

ligand 3-letter code: ESL

PDB ID: 3Q95

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (agonist templeate: 1A52)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge	ESL=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3118934.263586
FMO2-HF: Nuclear repulsion	3020873.966381
FMO2-HF: Total energy	-98060.297206
FMO2-MP2: Total energy	-98336.564607

3D Structure

Snapshot

Ligand structure

ESL

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.
-140.288	-118.250	90.186	-45.576	-66.647	0.141

Interactive mode: IFIE and PIEDA for fragment #237(B:700:ESL)

Summations of interaction energy for fragment #237(B:700:ESL)

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.
-140.288	-118.25	90.186	-45.576	-66.647	-0.141

Interaction energy analysis for fragmet #237(B:700:ESL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.143 / q_NPA : ******

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].	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	0.853	30.713	-0.097	-0.097	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.094	25.615	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.047	29.425	0.009	0.009	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.050	26.992	0.004	0.004	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.776	25.838	0.216	0.216	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.015	25.859	0.006	0.006	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.005	22.418	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.009	21.230	0.014	0.014	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.003	20.831	0.018	0.018	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.010	21.386	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.033	17.152	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.012	16.486	0.031	0.031	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.932	16.641	0.144	0.144	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.097	15.860	-0.049	-0.049	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.828	11.119	0.710	0.710	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.035	8.225	-0.103	-0.103	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.019	9.910	0.159	0.159	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.009	7.534	-0.130	-0.130	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.038	6.108	0.084	0.084	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.006	7.496	0.264	0.264	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.055	7.585	-0.665	-0.665	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.882	8.802	-0.482	-0.482	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.049	12.064	0.097	0.097	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.834	14.993	-0.230	-0.230	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.066	15.309	0.026	0.026	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.067	16.155	0.071	0.071	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.940	15.437	-0.176	-0.176	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.062	16.243	0.009	0.009	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.062	11.292	0.009	0.009	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.021	13.382	0.011	0.011	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.785	8.816	-1.097	-1.097	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.050	8.898	-0.116	-0.116	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.057	9.840	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.013	6.135	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.037	2.638	-4.478	-1.936	0.770	-1.093	-2.219	0.014
36	B	344	GLY	0	0.042	5.310	-0.253	-0.253	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.034	7.256	-0.316	-0.316	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.023	2.180	-3.527	-1.219	2.491	-0.839	-3.959	0.001
39	B	347	THR	0	-0.006	2.578	-8.310	-4.599	1.337	-1.798	-3.250	-0.026
40	B	348	ASN	0	0.024	4.144	-0.314	-0.181	0.001	-0.015	-0.119	0.000
41	B	349	LEU	0	-0.034	2.432	-0.610	1.020	0.966	-0.598	-1.997	0.003
42	B	350	ALA	0	0.046	2.628	-3.058	-0.879	1.026	-0.876	-2.328	0.002
43	B	351	ASP	-1	-0.865	3.732	-0.655	-0.455	0.038	-0.004	-0.234	0.001
44	B	352	ARG	1	0.849	6.698	2.698	2.698	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.786	1.458	-41.423	-56.319	40.967	-19.974	-6.098	-0.142
46	B	354	LEU	0	0.026	5.636	1.101	1.101	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.003	8.067	0.427	0.427	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.020	8.370	0.424	0.424	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.028	6.960	0.285	0.285	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.039	9.606	0.210	0.210	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.040	13.062	0.120	0.120	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.010	11.543	0.094	0.094	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.063	13.430	0.060	0.060	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.882	15.068	0.168	0.168	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.915	16.879	0.075	0.075	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.011	15.895	0.035	0.035	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.033	18.741	-0.029	-0.029	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.015	22.498	0.020	0.020	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.067	17.535	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.048	21.364	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.930	23.405	0.019	0.019	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.062	21.718	0.001	0.001	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.022	25.146	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.034	21.714	0.005	0.005	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.023	21.920	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.786	21.264	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.065	19.358	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.011	17.135	0.005	0.005	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.028	16.387	-0.028	-0.028	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.033	16.327	0.017	0.017	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.037	12.496	0.057	0.057	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.888	11.980	-0.229	-0.229	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.102	11.454	0.001	0.001	0.000	0.000	0.000	0.000
74	B	382	ALA	0	-0.012	10.772	0.047	0.047	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.048	4.049	-0.293	0.150	0.001	-0.030	-0.414	0.000
76	B	384	LEU	0	0.022	2.247	-2.066	-0.199	2.024	-0.548	-3.344	-0.004
77	B	385	GLU	-1	-0.842	4.244	0.946	1.161	0.000	-0.032	-0.182	0.000
78	B	386	ILE	0	-0.012	6.649	0.444	0.444	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.011	2.411	-3.122	-0.132	3.174	-1.501	-4.663	0.010
80	B	388	MET	0	-0.037	2.523	-2.266	1.331	2.928	-1.501	-5.024	-0.014
81	B	389	ILE	0	-0.026	3.746	0.190	0.314	0.010	0.069	-0.204	0.000
82	B	390	GLY	0	0.022	5.524	-0.282	-0.282	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.018	2.427	-3.152	-0.831	1.460	-0.859	-2.922	0.005
84	B	392	VAL	0	-0.002	4.414	-1.270	-1.131	0.000	-0.026	-0.113	0.000
85	B	393	TRP	0	0.003	7.478	-0.422	-0.422	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.849	2.151	-14.755	-13.127	2.323	-1.634	-2.317	0.024
87	B	395	SER	0	-0.030	7.560	-0.285	-0.285	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.003	10.169	-0.248	-0.248	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.964	13.143	0.966	0.966	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.048	12.696	-0.194	-0.194	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.018	13.667	0.135	0.135	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.048	14.205	-0.083	-0.083	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.881	11.651	-0.887	-0.887	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.047	5.094	0.071	0.071	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.024	8.583	-0.283	-0.283	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.023	2.424	-4.766	-0.853	2.635	-1.308	-5.240	0.015
97	B	405	ALA	0	0.043	4.777	-0.874	-0.731	-0.001	-0.006	-0.137	0.000
98	B	406	PRO	0	-0.001	7.492	0.222	0.222	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.045	10.412	0.017	0.017	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.014	6.465	-0.147	-0.147	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.013	8.850	0.447	0.447	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.032	6.836	-0.273	-0.273	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.863	10.276	0.990	0.990	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.895	11.162	-0.857	-0.857	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.078	11.695	0.081	0.081	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.057	10.967	-0.036	-0.036	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.065	8.101	-0.075	-0.075	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.873	8.166	-0.708	-0.708	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.076	9.758	-0.093	-0.093	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.003	5.125	-0.152	-0.152	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.914	7.273	-0.497	-0.497	0.000	0.000	0.000	0.000
112	B	420	GLY	0	-0.010	6.362	-1.012	-1.012	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.014	2.887	-2.998	-0.587	0.378	-0.940	-1.849	0.008
114	B	422	VAL	0	-0.048	4.809	1.503	1.565	-0.001	-0.001	-0.061	0.000
115	B	423	GLU	-1	-0.854	7.496	0.477	0.477	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.012	2.493	-3.402	-1.078	1.102	-1.066	-2.360	0.013
117	B	425	PHE	0	0.039	5.032	-0.213	-0.213	0.000	0.000	0.000	0.000
118	B	426	ASP	-1	-0.795	6.843	1.006	1.006	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.045	6.872	-0.353	-0.353	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.058	3.064	-1.121	-0.292	0.082	-0.151	-0.760	0.000
121	B	429	LEU	0	-0.001	7.490	-0.283	-0.283	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.049	10.352	-0.211	-0.211	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.006	9.104	-0.233	-0.233	0.000	0.000	0.000	0.000
124	B	432	SER	0	-0.007	9.501	-0.209	-0.209	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.016	11.192	-0.209	-0.209	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.961	14.231	-0.799	-0.799	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.075	10.686	-0.125	-0.125	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.983	15.050	-0.913	-0.913	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.127	16.862	-0.115	-0.115	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.048	18.294	-0.052	-0.052	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.020	19.588	-0.034	-0.034	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.027	13.666	-0.049	-0.049	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.004	17.366	0.005	0.005	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.081	15.758	0.046	0.046	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.883	16.378	0.461	0.461	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.776	17.966	0.529	0.529	0.000	0.000	0.000	0.000
137	B	445	PHE	0	0.011	9.133	0.031	0.031	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.046	13.584	0.042	0.042	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.044	14.997	-0.066	-0.066	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.017	13.824	-0.030	-0.030	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.838	9.058	-0.931	-0.931	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.017	12.344	-0.075	-0.075	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.022	15.347	-0.058	-0.058	0.000	0.000	0.000	0.000
144	B	452	ILE	0	0.006	10.096	-0.045	-0.045	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.012	13.602	-0.065	-0.065	0.000	0.000	0.000	0.000
146	B	454	LEU	0	-0.019	14.441	-0.070	-0.070	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.008	16.762	-0.068	-0.068	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.056	12.531	-0.020	-0.020	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.067	15.445	-0.025	-0.025	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.001	17.476	-0.034	-0.034	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.049	20.364	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.016	18.072	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.028	21.282	-0.020	-0.020	0.000	0.000	0.000	0.000
154	B	462	LEU	0	-0.006	23.284	0.008	0.008	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.050	25.995	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.071	27.898	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.065	28.976	-0.010	-0.010	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.022	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.893	26.094	0.069	0.069	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.002	28.223	0.005	0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.018	25.459	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.936	27.169	-0.018	-0.018	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.883	27.678	0.070	0.070	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.869	24.748	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.809	26.927	0.095	0.095	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.085	25.442	0.014	0.014	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.043	21.787	0.011	0.011	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.029	24.117	0.034	0.034	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.887	25.890	-0.064	-0.064	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.052	22.371	0.011	0.011	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.020	19.377	0.025	0.025	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.884	23.101	0.207	0.207	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.898	25.843	-0.175	-0.175	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.042	19.195	0.010	0.010	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.005	22.745	0.037	0.037	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.897	24.129	0.206	0.206	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.117	22.910	-0.010	-0.010	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.025	19.162	0.008	0.008	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.012	23.125	0.007	0.007	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.049	26.583	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.008	21.454	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.002	22.481	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.020	26.454	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.856	27.796	-0.233	-0.233	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.034	26.197	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	494	GLY	0	0.006	28.344	0.002	0.002	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.041	26.247	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.046	30.622	-0.010	-0.010	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.088	31.652	0.014	0.014	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.002	31.511	0.014	0.014	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.033	29.197	0.013	0.013	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.036	27.606	0.022	0.022	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.058	26.703	0.009	0.009	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.070	26.505	0.025	0.025	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.770	20.523	-0.502	-0.502	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.028	22.095	0.045	0.045	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.016	21.678	0.029	0.029	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.038	20.504	0.054	0.054	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.000	17.143	0.060	0.060	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.038	16.738	0.063	0.063	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.021	17.694	0.010	0.010	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.039	12.685	0.021	0.021	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.035	12.825	0.123	0.123	0.000	0.000	0.000	0.000
204	B	512	SER	0	0.003	13.110	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.033	12.451	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.010	7.742	0.119	0.119	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.949	8.751	-0.277	-0.277	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.060	9.870	-0.197	-0.197	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.010	6.150	0.036	0.036	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.060	5.313	0.201	0.201	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.019	6.018	-0.430	-0.430	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.913	6.752	-0.554	-0.554	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.027	2.607	-1.185	-0.267	0.678	-0.664	-0.932	0.003
214	B	522	MET	0	0.027	2.731	-4.564	-2.765	0.535	-0.637	-1.698	-0.016
215	B	523	GLU	-1	-0.909	5.237	-0.841	-0.777	-0.001	-0.002	-0.061	0.000
216	B	524	HIS	0	-0.051	1.959	-25.532	-28.620	16.589	-6.277	-7.225	-0.062
217	B	525	LEU	0	0.027	2.141	-4.147	-1.288	2.954	-1.415	-4.397	0.009
218	B	526	TYR	0	0.060	3.480	-0.173	0.130	0.063	0.017	-0.382	0.001
219	B	527	SER	0	-0.028	6.061	0.509	0.509	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.021	3.948	0.519	0.736	0.000	-0.019	-0.197	0.000
221	B	529	LYS	1	0.965	6.486	0.953	0.953	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.097	8.826	0.140	0.140	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.911	9.593	1.284	1.284	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.035	11.268	0.037	0.037	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.012	8.111	0.078	0.078	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.016	6.119	0.057	0.057	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.037	9.551	0.026	0.026	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.016	5.669	-0.087	-0.087	0.000	0.000	0.000	0.000
229	B	537	SER	0	-0.015	9.189	0.109	0.109	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.844	10.858	-0.588	-0.588	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.003	10.593	0.053	0.053	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.002	4.859	0.017	0.017	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.108	8.417	0.111	0.111	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.972	10.301	-0.419	-0.419	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.092	8.550	0.063	0.063	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.961	5.938	-0.430	-0.430	0.000	0.000	0.000	0.000
238	B	18	HOH	0	-0.013	1.988	-3.214	-5.061	5.657	-1.848	-1.961	0.014

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Interactive mode: IFIE and PIEDA for fragment #237(B:700:ESL)