FMO DATABASE

FMODB ID: P3NJL

Calculation Name: 1R5K-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2e)-3-{4-[(1e)-1,2-diphenylbut-1-enyl]phenyl}acrylic acid

ligand 3-letter code: GW5

PDB ID: 1R5K

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

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. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge	GW5=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3145351.677016
FMO2-HF: Nuclear repulsion	3046950.684393
FMO2-HF: Total energy	-98400.992623
FMO2-MP2: Total energy	-98678.565213

3D Structure

Snapshot

Ligand structure

GW5

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.
32.441	83.809	44.013	-25.316	-70.070	-0.104

Interactive mode: IFIE and PIEDA for fragment #237(B:601:GW5)

Summations of interaction energy for fragment #237(B:601:GW5)

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.
32.441	83.809	44.013	-25.316	-70.07	0.104

Interaction energy analysis for fragmet #237(B:601:GW5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.980

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	0.852	0.912	31.033	-8.931	-8.931	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.108	0.063	26.388	-0.235	-0.235	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.040	0.010	30.293	0.063	0.063	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.070	0.032	27.501	0.229	0.229	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.879	-0.940	26.607	8.906	8.906	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.026	-0.027	26.933	0.217	0.217	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.002	0.016	21.516	0.131	0.131	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.046	0.021	21.969	0.399	0.399	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.002	-0.003	21.965	0.203	0.203	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.002	0.008	22.435	0.256	0.256	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.044	-0.030	18.080	0.417	0.417	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.009	-0.014	17.841	0.528	0.528	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.950	-0.971	18.320	11.170	11.170	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.079	-0.038	17.462	0.274	0.274	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.896	-0.943	12.956	16.551	16.551	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.034	0.001	10.460	-0.284	-0.284	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.008	-0.007	12.321	-0.251	-0.251	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.008	-0.003	9.273	0.881	0.881	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.005	0.008	7.006	-0.687	-0.687	0.000	0.000	0.000	0.000
20	B	328	TYR	0	-0.009	-0.007	8.651	-0.270	-0.270	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.023	-0.004	7.520	1.575	1.575	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.907	-0.962	8.627	20.490	20.490	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.017	-0.002	10.994	-1.183	-1.183	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.779	-0.907	11.463	19.122	19.122	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.062	-0.043	12.310	-0.687	-0.687	0.000	0.000	0.000	0.000
26	B	334	THR	0	0.002	0.012	15.348	-0.498	-0.498	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.828	0.923	12.084	-19.481	-19.481	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.020	0.008	16.817	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.015	0.005	10.025	0.708	0.708	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.001	-0.013	12.291	0.457	0.457	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.814	-0.918	7.456	23.790	23.790	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.009	0.010	8.100	1.866	1.866	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.024	-0.004	8.997	1.725	1.725	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.012	0.010	5.473	-0.064	-0.064	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.065	0.020	2.549	-2.212	0.387	0.850	-0.777	-2.672	0.007
36	B	344	GLY	0	-0.009	0.043	4.498	5.178	5.377	-0.001	-0.012	-0.186	0.000
37	B	345	LEU	0	-0.036	-0.017	7.103	1.527	1.527	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.022	-0.012	2.223	-3.881	-0.406	2.201	-1.080	-4.596	0.007
39	B	347	THR	0	0.023	-0.020	2.466	-8.194	-2.257	5.106	-3.740	-7.303	0.001
40	B	348	ASN	0	0.025	0.027	3.891	-0.538	-0.282	0.015	0.396	-0.667	0.001
41	B	349	LEU	0	-0.049	-0.028	2.721	-2.619	-1.394	0.291	-0.239	-1.277	0.001
42	B	350	ALA	0	0.029	0.012	2.375	-4.515	-3.719	6.469	-2.159	-5.106	0.004
43	B	351	ASP	-1	-0.821	-0.908	2.931	70.041	72.230	1.399	-1.116	-2.472	-0.003
44	B	352	ARG	1	0.837	0.902	5.375	-30.087	-29.929	-0.001	-0.002	-0.155	0.000
45	B	353	GLU	-1	-0.939	-0.981	3.635	20.712	21.359	0.008	-0.239	-0.417	-0.002
46	B	354	LEU	0	-0.003	0.007	4.787	-3.224	-3.026	-0.001	-0.004	-0.194	0.000
47	B	355	VAL	0	0.006	-0.004	7.816	-2.631	-2.631	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.066	-0.034	10.036	-3.495	-3.495	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.057	-0.020	7.893	-1.696	-1.696	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.070	0.050	11.051	-1.624	-1.624	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.027	-0.038	13.943	-0.737	-0.737	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.002	0.010	12.648	-0.705	-0.705	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.067	0.028	14.964	-0.925	-0.925	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.885	0.945	16.504	-16.331	-16.331	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.873	0.948	18.237	-14.665	-14.665	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.013	0.022	16.707	-0.601	-0.601	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.049	-0.036	19.891	-0.155	-0.155	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.033	0.017	22.915	0.080	0.080	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.025	0.013	16.768	-0.099	-0.099	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.039	-0.030	21.972	0.265	0.265	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.937	-0.963	23.706	10.676	10.676	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.043	-0.005	21.559	-0.314	-0.314	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.062	-0.032	23.727	0.248	0.248	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.057	0.010	19.332	0.219	0.219	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.038	0.027	18.842	0.887	0.887	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.836	-0.918	18.589	14.065	14.065	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.067	-0.054	18.066	1.162	1.162	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.035	0.006	13.365	0.793	0.793	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.030	0.028	14.128	1.727	1.727	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.043	-0.029	14.945	0.704	0.704	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.029	-0.020	11.459	0.634	0.634	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.924	-0.969	10.361	25.019	25.019	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.117	-0.041	10.498	1.091	1.091	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.009	0.010	11.307	0.080	0.080	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.031	0.012	2.575	-1.435	0.603	0.606	-0.505	-2.139	0.000
76	B	384	LEU	0	0.029	0.015	2.829	-2.186	0.028	0.392	-0.494	-2.112	0.001
77	B	385	GLU	-1	-0.828	-0.924	5.229	18.472	18.472	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.042	-0.015	6.967	-1.143	-1.143	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.024	0.013	2.451	-4.288	-1.635	1.237	-0.846	-3.043	0.006
80	B	388	MET	0	-0.045	-0.010	2.793	-5.090	-2.483	0.412	-0.817	-2.202	-0.007
81	B	389	ILE	0	-0.028	-0.010	4.092	-1.407	-1.273	0.000	-0.002	-0.132	0.000
82	B	390	GLY	0	0.028	0.012	6.051	-1.213	-1.213	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.012	0.005	3.038	-2.767	-1.112	0.216	-0.540	-1.331	0.004
84	B	392	VAL	0	-0.036	-0.011	5.108	-1.299	-1.242	-0.001	-0.002	-0.055	0.000
85	B	393	TRP	0	-0.017	-0.020	7.896	-1.138	-1.138	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.918	0.968	3.551	-21.456	-21.267	0.000	-0.021	-0.169	0.000
87	B	395	SER	0	-0.032	-0.019	7.918	-0.344	-0.344	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.001	0.030	10.558	-0.439	-0.439	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.968	-0.984	13.409	10.904	10.904	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.027	-0.008	12.912	-0.320	-0.320	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.005	-0.009	13.170	0.569	0.569	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.028	-0.013	12.776	-0.153	-0.153	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.895	0.947	10.583	-13.678	-13.678	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.022	0.010	4.044	-0.110	0.051	0.000	-0.013	-0.148	0.000
95	B	403	LEU	0	-0.008	-0.003	8.077	0.211	0.211	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.011	-0.004	1.941	-4.860	-2.170	4.195	-1.436	-5.449	0.013
97	B	405	ALA	0	0.042	0.017	5.124	-0.054	0.025	-0.001	-0.004	-0.075	0.000
98	B	406	PRO	0	-0.018	0.001	7.925	-0.443	-0.443	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.028	-0.014	10.659	-0.197	-0.197	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.028	-0.010	6.150	0.145	0.145	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.003	0.008	8.885	0.770	0.770	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.019	-0.009	5.899	-0.500	-0.500	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.878	-0.966	9.652	13.921	13.921	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.896	0.940	9.587	-14.136	-14.136	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.038	-0.042	10.042	0.723	0.723	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.057	0.050	9.739	-0.201	-0.201	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.083	0.054	6.800	1.026	1.026	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.862	0.914	7.009	-13.537	-13.537	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.055	-0.014	8.370	-0.774	-0.774	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.002	-0.004	3.673	-0.259	-0.005	0.002	-0.030	-0.227	0.000
111	B	419	GLU	-1	-0.912	-0.942	5.867	17.255	17.255	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.041	0.013	6.150	0.942	0.942	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.049	-0.010	2.566	-1.181	-0.822	4.928	-1.243	-4.043	0.002
114	B	422	VAL	0	-0.041	-0.021	4.450	0.119	0.220	-0.001	-0.008	-0.092	0.000
115	B	423	GLU	-1	-0.893	-0.951	8.003	18.021	18.021	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.041	0.015	2.619	-2.342	-0.800	0.752	-0.535	-1.759	0.005
117	B	425	PHE	0	0.035	0.000	2.846	-1.753	-0.502	0.173	-0.228	-1.197	0.000
118	B	426	ASP	-1	-0.815	-0.905	5.530	14.910	14.910	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.061	-0.009	7.413	-1.319	-1.319	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.077	0.040	2.576	-1.513	-1.322	1.145	-0.176	-1.161	0.001
121	B	429	LEU	0	-0.006	0.005	6.789	-1.289	-1.289	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.030	-0.008	9.389	-1.003	-1.003	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.029	-0.031	9.630	-0.904	-0.904	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.004	0.002	10.189	-0.906	-0.906	0.000	0.000	0.000	0.000
125	B	433	SER	0	0.010	-0.007	11.896	-0.845	-0.845	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.923	0.974	14.543	-12.133	-12.133	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.067	0.015	11.092	-0.526	-0.526	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.920	0.961	14.611	-12.833	-12.833	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.065	-0.032	17.693	-0.536	-0.536	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.106	-0.031	18.935	-0.264	-0.264	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.045	0.026	19.885	-0.016	-0.016	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.046	-0.016	14.170	-0.209	-0.209	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.018	0.007	18.076	-0.097	-0.097	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.055	0.025	16.491	0.394	0.394	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.869	-0.945	17.220	10.964	10.964	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.757	-0.868	18.448	10.861	10.861	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.042	-0.013	9.692	0.437	0.437	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.049	0.015	14.080	0.592	0.592	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.051	-0.016	15.582	0.114	0.114	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.002	-0.014	13.763	0.147	0.147	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.856	0.949	9.661	-17.126	-17.126	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.049	0.006	12.900	0.846	0.846	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.027	-0.002	15.963	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.017	-0.016	10.535	-0.041	-0.041	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.023	0.005	13.945	0.394	0.394	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.011	0.003	14.819	0.095	0.095	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.007	-0.010	17.520	-0.806	-0.806	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.091	-0.064	13.380	-0.752	-0.752	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.068	0.029	16.373	0.376	0.376	0.000	0.000	0.000	0.000
150	B	458	VAL	0	-0.009	0.017	17.897	-0.415	-0.415	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.111	-0.064	20.607	-0.827	-0.827	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.034	-0.018	18.247	-0.422	-0.422	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.085	0.056	19.966	0.125	0.125	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.044	0.009	22.837	0.048	0.048	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.056	-0.043	25.720	-0.393	-0.393	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.016	0.026	28.799	-0.422	-0.422	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.003	-0.017	28.995	-0.023	-0.023	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.017	0.008	32.160	0.057	0.057	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.973	1.000	28.532	-10.662	-10.662	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.045	0.009	26.320	0.320	0.320	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.074	-0.034	28.327	0.226	0.226	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.887	-0.949	30.759	9.290	9.290	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.780	-0.874	24.969	11.654	11.654	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.904	0.939	25.781	-11.163	-11.163	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.924	-0.960	27.159	9.386	9.386	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.033	-0.006	26.464	-0.370	-0.370	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.032	0.007	22.305	0.002	0.002	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.010	-0.003	24.446	0.076	0.076	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.897	0.964	26.286	-9.317	-9.317	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.024	-0.005	22.777	-0.226	-0.226	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.000	-0.008	19.867	0.050	0.050	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.885	-0.933	23.484	9.802	9.802	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.865	0.948	25.965	-9.444	-9.444	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.013	-0.003	19.773	-0.138	-0.138	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.012	0.002	23.258	0.056	0.056	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.947	-0.972	24.543	8.923	8.923	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.061	-0.047	23.600	-0.270	-0.270	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.014	0.006	19.708	-0.120	-0.120	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.010	0.003	23.736	-0.175	-0.175	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.050	-0.017	27.175	-0.366	-0.366	0.000	0.000	0.000	0.000
181	B	489	LEU	0	0.001	-0.004	22.173	-0.239	-0.239	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.037	-0.007	22.952	-0.276	-0.276	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.005	-0.011	27.184	-0.218	-0.218	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.918	0.969	28.740	-8.751	-8.751	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.037	-0.017	27.098	-0.143	-0.143	0.000	0.000	0.000	0.000
186	B	494	GLY	0	0.000	0.012	29.211	-0.098	-0.098	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.037	-0.010	26.493	-0.121	-0.121	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.028	0.007	31.154	-0.083	-0.083	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.058	0.027	32.005	0.176	0.176	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.007	0.007	31.930	0.194	0.194	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.009	0.001	29.443	0.194	0.194	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.010	-0.009	27.849	0.324	0.324	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.062	0.020	26.970	0.457	0.457	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.038	-0.027	27.154	0.064	0.064	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.737	0.834	20.971	-10.119	-10.119	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.047	0.028	22.340	0.430	0.430	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.023	0.009	21.991	0.429	0.429	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.040	-0.033	21.303	0.455	0.455	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.001	-0.005	17.465	0.463	0.463	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.035	0.016	17.260	0.627	0.627	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.024	-0.010	18.430	0.385	0.385	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.053	-0.016	13.641	0.392	0.392	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.037	0.010	13.267	0.764	0.764	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.009	0.005	13.973	0.827	0.827	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.036	-0.017	10.725	0.075	0.075	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.000	-0.007	8.688	0.875	0.875	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.996	1.014	9.243	-15.950	-15.950	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.062	-0.017	10.860	1.132	1.132	0.000	0.000	0.000	0.000
209	B	517	MET	0	0.009	-0.008	6.079	0.845	0.845	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.046	0.026	6.216	2.881	2.881	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.001	0.001	6.301	2.216	2.216	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.918	0.963	6.819	-18.397	-18.397	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.005	0.003	2.876	0.196	0.971	0.462	-0.466	-0.770	0.004
214	B	522	MET	0	0.043	0.020	2.628	-0.382	1.103	0.685	-0.597	-1.573	-0.017
215	B	523	GLU	-1	-0.935	-0.962	4.953	20.501	20.604	-0.001	-0.004	-0.099	0.000
216	B	524	HIS	0	-0.003	-0.004	2.812	-1.987	-0.148	0.533	-0.702	-1.670	-0.007
217	B	525	LEU	0	0.056	0.014	2.328	-4.735	-1.558	4.946	-1.680	-6.443	0.013
218	B	526	TYR	0	-0.035	-0.014	4.406	0.117	0.299	0.000	-0.018	-0.164	0.000
219	B	527	SER	0	-0.103	-0.056	7.028	-2.027	-2.027	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.029	0.026	2.614	-1.616	-0.909	0.627	-0.250	-1.085	0.001
221	B	529	LYS	1	0.784	0.909	6.744	-34.169	-34.169	0.000	0.000	0.000	0.000
222	B	530	CYS	0	0.021	0.008	8.518	-4.178	-4.178	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.927	0.940	10.168	-22.986	-22.986	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.016	-0.013	12.622	-0.280	-0.280	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.025	-0.002	7.133	-1.224	-1.224	0.000	0.000	0.000	0.000
226	B	534	VAL	0	0.041	0.044	8.273	1.038	1.038	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.027	0.004	3.282	-2.316	-0.834	0.055	-0.751	-0.785	0.006
228	B	536	LEU	0	0.047	0.018	3.002	-13.726	-11.207	0.275	-1.329	-1.465	0.013
229	B	537	TYR	0	0.011	-0.008	2.269	-23.768	-20.554	6.040	-3.621	-5.632	0.050
230	B	538	ASP	-1	-0.854	-0.933	4.610	28.668	28.699	0.000	-0.026	-0.005	0.000
231	B	539	LEU	0	-0.025	-0.006	6.873	-4.699	-4.699	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.063	-0.025	7.366	-3.837	-3.837	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.010	-0.019	8.436	-2.716	-2.716	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.935	-0.966	10.643	21.907	21.907	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.173	-0.064	12.218	-2.709	-2.709	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.959	-0.980	13.396	17.712	17.712	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:601:GW5)