FMO DATABASE

FMODB ID: PKR3X

Calculation Name: 2OUZ-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (5r,6s)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

ligand 3-letter code: C3D

PDB ID: 2OUZ

Chain ID: A

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 (antagonist templeate: 1YIM)
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	C3D=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3156953.14353
FMO2-HF: Nuclear repulsion	3058300.853807
FMO2-HF: Total energy	-98652.289723
FMO2-MP2: Total energy	-98930.560979

3D Structure

Snapshot

Ligand structure

C3D

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.
-347.345	-314.967	112.872	-57.048	-88.202	0.263

Interactive mode: IFIE and PIEDA for fragment #237(A:999:C3D)

Summations of interaction energy for fragment #237(A:999:C3D)

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.
-347.345	-314.967	112.872	-57.048	-88.202	-0.263

Interaction energy analysis for fragmet #237(A:999:C3D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.740 / 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	A	309	SER	1	0.815	30.540	9.465	9.465	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.115	25.484	0.268	0.268	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.037	29.510	-0.022	-0.022	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.076	27.180	-0.280	-0.280	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.876	25.979	-9.225	-9.225	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.008	26.056	-0.259	-0.259	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.001	22.457	-0.443	-0.443	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.033	21.370	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.025	21.040	-0.328	-0.328	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.025	21.613	-0.251	-0.251	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.016	17.416	-0.553	-0.553	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.042	16.679	-0.604	-0.604	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.939	17.132	-11.990	-11.990	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.089	16.142	-0.335	-0.335	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.817	11.897	-17.781	-17.781	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.034	8.661	0.003	0.003	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.002	9.956	0.833	0.833	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.003	7.414	-1.473	-1.473	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.037	6.155	0.942	0.942	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.027	7.494	0.516	0.516	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.001	7.275	-1.484	-1.484	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.890	8.224	-22.827	-22.827	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.105	10.868	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.836	13.666	-13.574	-13.574	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.008	16.456	0.111	0.111	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.092	17.730	0.631	0.631	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.825	18.318	13.761	13.761	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.022	18.787	-0.225	-0.225	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.066	11.470	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.032	15.348	-0.540	-0.540	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.820	16.281	-14.466	-14.466	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.000	11.870	-0.684	-0.684	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.024	9.383	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.057	5.978	-1.771	-1.771	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.045	2.490	-6.315	-3.262	1.892	-0.986	-3.958	0.009
36	A	344	GLY	0	0.015	4.514	-6.330	-6.096	-0.001	-0.018	-0.216	0.000
37	A	345	LEU	0	-0.005	6.710	-2.765	-2.765	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.026	2.238	-5.402	-2.496	2.752	-1.128	-4.529	0.001
39	A	347	THR	0	0.009	2.201	-14.723	-9.156	4.146	-3.467	-6.246	-0.029
40	A	348	ASN	0	0.029	3.309	-4.907	-4.960	0.040	0.605	-0.592	-0.002
41	A	349	LEU	0	-0.046	2.460	-0.731	0.796	0.499	-0.402	-1.624	0.001
42	A	350	ALA	0	0.033	2.482	-2.637	0.500	3.231	-1.596	-4.772	0.004
43	A	351	ASP	-1	-0.827	1.716	-128.648	-126.447	16.578	-10.362	-8.416	-0.123
44	A	352	ARG	1	0.833	3.996	36.073	36.420	0.000	-0.072	-0.275	0.000
45	A	353	GLU	-1	-0.771	1.396	-73.061	-91.739	47.544	-23.584	-5.282	-0.142
46	A	354	LEU	0	-0.004	2.380	2.912	2.983	1.652	-0.278	-1.445	-0.001
47	A	355	VAL	0	0.052	5.803	3.549	3.549	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.038	8.468	3.680	3.680	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.047	6.750	2.351	2.351	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.061	8.279	2.035	2.035	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.021	11.092	2.038	2.038	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.007	11.712	0.824	0.824	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.041	12.418	1.264	1.264	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.887	14.188	20.057	20.057	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.865	16.853	15.489	15.489	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.012	15.745	0.752	0.752	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.040	18.774	0.180	0.180	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.011	22.008	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.020	13.379	0.003	0.003	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.004	18.208	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.922	20.100	-11.464	-11.464	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.048	18.127	0.286	0.286	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.097	20.317	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.049	14.958	-0.305	-0.305	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.012	15.652	-1.281	-1.281	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.806	15.405	-15.296	-15.296	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.048	14.507	-1.392	-1.392	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.041	10.227	-1.376	-1.376	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.038	10.640	-2.421	-2.421	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.039	12.044	-0.810	-0.810	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.026	8.269	-0.914	-0.914	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.937	7.228	-30.051	-30.051	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.123	8.109	-1.203	-1.203	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.039	10.004	-0.181	-0.181	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.022	2.069	-9.983	-7.469	4.935	-1.568	-5.880	-0.014
76	A	384	LEU	0	-0.015	2.189	-2.846	-1.059	2.026	-0.543	-3.270	-0.002
77	A	385	GLU	-1	-0.820	4.776	-18.713	-18.526	-0.001	-0.004	-0.183	0.000
78	A	386	ILE	0	-0.005	6.658	1.718	1.718	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.000	2.630	-2.618	1.326	1.876	-1.395	-4.425	0.007
80	A	388	MET	0	-0.045	2.356	0.067	3.443	2.397	-1.495	-4.278	-0.014
81	A	389	ILE	0	0.012	3.561	2.099	2.227	0.012	0.080	-0.219	0.000
82	A	390	GLY	0	0.019	5.732	1.305	1.305	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.018	2.381	-1.473	0.165	2.832	-0.934	-3.536	0.006
84	A	392	VAL	0	-0.012	4.469	0.595	0.731	0.000	-0.026	-0.111	0.000
85	A	393	TRP	0	0.011	7.493	0.932	0.932	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.799	2.047	12.723	13.129	3.795	-1.718	-2.484	0.023
87	A	395	SER	0	-0.018	7.448	0.230	0.230	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.023	10.105	0.423	0.423	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.964	13.176	-11.149	-11.149	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.028	12.488	0.372	0.372	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.009	13.358	-0.350	-0.350	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.048	13.969	0.131	0.131	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.907	11.413	12.891	12.891	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.006	5.076	0.067	0.067	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.016	8.237	-0.393	-0.393	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.044	2.449	-5.003	-0.929	1.364	-1.090	-4.348	0.011
97	A	405	ALA	0	0.061	4.682	-2.045	-1.861	-0.001	-0.011	-0.173	0.000
98	A	406	PRO	0	0.009	7.373	1.023	1.023	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.013	10.164	0.176	0.176	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.012	6.394	-0.313	-0.313	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.026	8.752	-0.345	-0.345	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.035	6.801	0.288	0.288	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.845	10.401	-13.092	-13.092	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.001	10.120	12.468	12.468	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.099	10.776	-0.346	-0.346	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.037	10.300	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.010	6.951	-1.010	-1.010	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.902	7.027	12.144	12.144	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.086	8.556	0.377	0.377	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.039	8.041	-0.879	-0.879	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.921	5.074	-24.752	-24.752	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.019	5.494	1.065	1.065	0.000	0.000	0.000	0.000
113	A	421	MET	0	0.018	2.085	0.215	-2.047	8.431	-1.492	-4.677	0.007
114	A	422	VAL	0	-0.046	4.197	0.828	0.941	0.001	-0.033	-0.080	0.000
115	A	423	GLU	-1	-0.868	7.861	-15.697	-15.697	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.044	3.181	-1.956	0.123	0.579	-0.662	-1.997	0.007
117	A	425	PHE	0	-0.022	5.465	0.142	0.142	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.851	7.039	-13.306	-13.306	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.051	7.944	0.388	0.388	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.050	3.059	-0.616	0.343	0.111	-0.164	-0.906	-0.001
121	A	429	LEU	0	-0.032	7.065	0.539	0.539	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.013	9.839	0.607	0.607	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	9.325	0.478	0.478	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.004	9.520	0.513	0.513	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.027	11.349	0.554	0.554	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.924	14.230	11.226	11.226	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.066	10.625	0.431	0.431	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.910	13.843	11.996	11.996	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.063	17.119	0.466	0.466	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.059	18.426	0.224	0.224	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.001	19.539	0.011	0.011	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.035	13.769	0.120	0.120	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.005	17.507	0.035	0.035	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.055	15.909	-0.364	-0.364	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.849	16.492	-11.333	-11.333	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.739	18.087	-10.778	-10.778	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.026	9.274	-0.451	-0.451	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.020	13.726	-0.683	-0.683	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.048	15.232	-0.270	-0.270	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.001	14.060	-0.278	-0.278	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.819	9.400	18.102	18.102	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.035	12.533	-0.943	-0.943	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.013	15.726	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.025	10.167	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	453	LEU	0	0.000	12.328	-0.460	-0.460	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.018	14.397	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.001	16.814	0.842	0.842	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.100	12.655	0.808	0.808	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.033	14.903	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.037	15.584	0.356	0.356	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.071	19.217	0.755	0.755	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.007	15.994	0.429	0.429	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.042	16.844	-0.282	-0.282	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.020	19.829	0.655	0.655	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.002	21.720	0.456	0.456	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.039	24.529	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.016	26.360	0.351	0.351	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.038	28.489	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.025	24.336	11.719	11.719	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.014	23.492	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.023	25.093	-0.214	-0.214	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.918	27.737	-9.733	-9.733	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.762	21.447	-13.003	-13.003	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.874	22.853	11.591	11.591	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.902	24.279	-9.831	-9.831	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.019	23.224	0.405	0.405	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.008	19.472	0.005	0.005	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.001	23.037	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.897	25.580	9.635	9.635	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.017	22.419	0.259	0.259	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.012	19.533	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.890	23.288	-10.011	-10.011	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.893	26.079	9.600	9.600	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.018	19.595	0.156	0.156	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.024	23.059	0.033	0.033	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.921	24.464	-9.142	-9.142	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.061	23.509	0.280	0.280	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.007	19.516	0.143	0.143	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.019	23.584	0.234	0.234	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.052	26.980	0.529	0.529	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.000	21.848	0.243	0.243	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.019	22.482	0.287	0.287	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.007	26.831	0.222	0.222	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.884	28.657	8.258	8.258	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.009	26.664	0.127	0.127	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.023	28.763	0.090	0.090	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.041	26.271	0.151	0.151	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.045	30.749	0.030	0.030	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.052	31.654	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.024	31.613	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.035	29.009	-0.181	-0.181	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.002	27.597	-0.358	-0.358	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.070	26.667	-0.457	-0.457	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.067	26.450	-0.286	-0.286	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.766	20.539	9.946	9.946	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.053	22.006	-0.381	-0.381	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.011	21.488	-0.429	-0.429	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.054	20.673	-0.456	-0.456	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.018	17.113	-0.362	-0.362	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.032	16.468	-0.642	-0.642	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.041	17.306	-0.391	-0.391	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.039	12.600	-0.260	-0.260	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.022	12.580	-0.709	-0.709	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.005	12.816	-0.771	-0.771	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.004	12.141	-0.562	-0.562	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.028	7.436	-0.590	-0.590	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.973	8.635	16.431	16.431	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.062	10.170	-1.026	-1.026	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.025	5.831	-0.464	-0.464	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.064	5.876	-1.998	-1.998	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.013	6.203	-2.611	-2.611	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.896	6.991	16.306	16.306	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.008	2.919	-0.922	-0.178	0.388	-0.418	-0.715	0.003
214	A	522	MET	0	-0.005	2.840	-7.385	-5.695	0.301	-0.643	-1.348	-0.014
215	A	523	GLU	-1	-0.910	5.239	-19.814	-19.736	-0.001	-0.003	-0.075	0.000
216	A	524	HIS	0	0.002	2.566	-1.530	0.498	1.292	-0.886	-2.434	-0.013
217	A	525	LEU	0	0.008	2.364	-6.560	-1.696	3.169	-1.648	-6.384	0.012
218	A	526	TYR	0	0.001	4.981	-2.059	-1.897	-0.001	-0.007	-0.154	0.000
219	A	527	SER	0	-0.074	7.671	1.409	1.409	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.046	3.007	2.360	3.001	0.049	-0.098	-0.592	-0.001
221	A	529	LYS	1	0.937	5.626	29.902	29.902	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.009	6.474	3.263	3.263	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.985	8.292	19.633	19.633	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.066	11.185	0.661	0.661	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.032	6.291	0.452	0.452	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.058	6.640	1.384	1.384	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.002	6.890	-4.268	-4.268	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.019	2.662	-2.327	-1.265	0.289	-0.181	-1.169	-0.002
229	A	537	TYR	0	0.009	5.374	0.445	0.480	-0.001	0.000	-0.034	0.000
230	A	538	ASP	-1	-0.846	8.896	-21.570	-21.570	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.036	3.216	-0.422	0.005	0.040	-0.094	-0.372	-0.001
232	A	540	LEU	0	-0.030	5.504	0.346	0.346	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.026	8.281	1.873	1.873	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-1.001	10.316	-20.383	-20.383	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.036	6.547	-0.085	-0.085	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.982	11.210	-17.122	-17.122	0.000	0.000	0.000	0.000
238	A	2	HOH	0	-0.020	2.689	-0.291	0.781	0.657	-0.727	-1.003	0.005

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Interactive mode: IFIE and PIEDA for fragment #237(A:999:C3D)