FMO DATABASE

FMODB ID: PJMQ9

Calculation Name: 1R5K-C-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: C

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	-3139149.277475
FMO2-HF: Nuclear repulsion	3040748.37897
FMO2-HF: Total energy	-98400.898504
FMO2-MP2: Total energy	-98678.491098

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.
41.154	90.367	44.485	-24.965	-68.735	-0.100

Interactive mode: IFIE and PIEDA for fragment #237(C:602:GW5)

Summations of interaction energy for fragment #237(C:602: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.
41.154	90.367	44.485	-24.965	-68.735	0.1

Interaction energy analysis for fragmet #237(C:602:GW5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.903 / q_NPA : -0.978

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	C	309	SER	1	0.863	0.910	31.005	-8.952	-8.952	0.000	0.000	0.000	0.000
2	C	310	LEU	0	0.090	0.058	26.432	-0.244	-0.244	0.000	0.000	0.000	0.000
3	C	311	THR	0	0.043	0.020	30.268	0.083	0.083	0.000	0.000	0.000	0.000
4	C	312	ALA	0	0.071	0.031	27.493	0.233	0.233	0.000	0.000	0.000	0.000
5	C	313	ASP	-1	-0.888	-0.948	26.601	8.905	8.905	0.000	0.000	0.000	0.000
6	C	314	GLN	0	-0.025	-0.027	26.993	0.093	0.093	0.000	0.000	0.000	0.000
7	C	315	MET	0	-0.002	0.024	21.522	0.123	0.123	0.000	0.000	0.000	0.000
8	C	316	VAL	0	0.054	0.020	21.963	0.407	0.407	0.000	0.000	0.000	0.000
9	C	317	SER	0	-0.005	-0.003	21.871	0.325	0.325	0.000	0.000	0.000	0.000
10	C	318	ALA	0	-0.007	0.009	22.660	0.200	0.200	0.000	0.000	0.000	0.000
11	C	319	LEU	0	-0.025	-0.028	18.070	0.399	0.399	0.000	0.000	0.000	0.000
12	C	320	LEU	0	-0.010	-0.020	17.702	0.520	0.520	0.000	0.000	0.000	0.000
13	C	321	ASP	-1	-0.937	-0.958	18.273	11.088	11.088	0.000	0.000	0.000	0.000
14	C	322	ALA	0	-0.116	-0.057	17.232	0.207	0.207	0.000	0.000	0.000	0.000
15	C	323	GLU	-1	-0.917	-0.955	12.702	16.466	16.466	0.000	0.000	0.000	0.000
16	C	324	PRO	0	-0.029	-0.001	10.350	-0.259	-0.259	0.000	0.000	0.000	0.000
17	C	325	PRO	0	-0.001	-0.005	12.604	-0.439	-0.439	0.000	0.000	0.000	0.000
18	C	326	ILE	0	-0.010	0.000	9.238	0.823	0.823	0.000	0.000	0.000	0.000
19	C	327	LEU	0	-0.001	0.001	7.123	-0.622	-0.622	0.000	0.000	0.000	0.000
20	C	328	TYR	0	0.002	-0.004	8.655	-0.297	-0.297	0.000	0.000	0.000	0.000
21	C	329	SER	0	0.045	0.014	7.058	1.710	1.710	0.000	0.000	0.000	0.000
22	C	330	GLU	-1	-0.919	-0.956	8.709	18.795	18.795	0.000	0.000	0.000	0.000
23	C	331	TYR	0	-0.018	-0.029	11.550	0.119	0.119	0.000	0.000	0.000	0.000
24	C	332	ASP	-1	-0.712	-0.867	12.275	16.331	16.331	0.000	0.000	0.000	0.000
25	C	333	PRO	0	-0.061	-0.031	14.258	-0.636	-0.636	0.000	0.000	0.000	0.000
26	C	334	THR	0	0.005	-0.002	15.441	-0.671	-0.671	0.000	0.000	0.000	0.000
27	C	335	ARG	1	0.820	0.910	16.497	-14.220	-14.220	0.000	0.000	0.000	0.000
28	C	336	PRO	0	-0.009	0.000	14.440	-0.264	-0.264	0.000	0.000	0.000	0.000
29	C	337	PHE	0	-0.010	0.006	9.893	0.859	0.859	0.000	0.000	0.000	0.000
30	C	338	SER	0	0.026	0.004	11.864	-0.583	-0.583	0.000	0.000	0.000	0.000
31	C	339	GLU	-1	-0.804	-0.896	7.280	22.791	22.791	0.000	0.000	0.000	0.000
32	C	340	ALA	0	0.007	-0.011	7.945	1.782	1.782	0.000	0.000	0.000	0.000
33	C	341	SER	0	-0.066	-0.038	8.932	2.327	2.327	0.000	0.000	0.000	0.000
34	C	342	MET	0	-0.021	0.003	5.353	0.150	0.150	0.000	0.000	0.000	0.000
35	C	343	MET	0	0.056	0.015	2.439	-2.628	-0.390	1.526	-0.806	-2.959	0.006
36	C	344	GLY	0	0.006	0.026	4.690	5.329	5.490	-0.001	-0.007	-0.154	0.000
37	C	345	LEU	0	-0.038	-0.022	7.047	1.731	1.731	0.000	0.000	0.000	0.000
38	C	346	LEU	0	-0.015	-0.018	2.396	-3.633	-0.067	1.497	-0.932	-4.131	0.004
39	C	347	THR	0	0.026	0.011	2.655	-7.689	-1.546	5.394	-3.820	-7.717	-0.004
40	C	348	ASN	0	0.038	0.028	3.978	1.887	2.188	0.011	0.335	-0.647	0.001
41	C	349	LEU	0	-0.096	-0.041	2.687	-2.578	-1.434	0.269	-0.251	-1.163	0.001
42	C	350	ALA	0	0.027	0.023	2.345	-4.382	-4.274	7.717	-2.436	-5.390	0.004
43	C	351	ASP	-1	-0.820	-0.915	2.883	72.325	74.298	1.553	-1.026	-2.501	-0.003
44	C	352	ARG	1	0.829	0.889	5.301	-30.265	-30.110	-0.001	-0.002	-0.153	0.000
45	C	353	GLU	-1	-0.930	-0.985	3.315	20.408	21.540	0.041	-0.512	-0.662	-0.004
46	C	354	LEU	0	-0.005	0.003	5.065	-2.893	-2.893	0.000	0.000	0.000	0.000
47	C	355	VAL	0	0.007	-0.005	7.850	-2.693	-2.693	0.000	0.000	0.000	0.000
48	C	356	HIS	0	-0.032	-0.016	10.001	-2.744	-2.744	0.000	0.000	0.000	0.000
49	C	357	MET	0	-0.062	-0.012	7.612	-1.914	-1.914	0.000	0.000	0.000	0.000
50	C	358	ILE	0	0.071	0.049	10.927	-1.702	-1.702	0.000	0.000	0.000	0.000
51	C	359	ASN	0	-0.008	-0.023	13.949	-1.054	-1.054	0.000	0.000	0.000	0.000
52	C	360	TRP	0	-0.005	0.001	12.758	-0.698	-0.698	0.000	0.000	0.000	0.000
53	C	361	ALA	0	0.035	0.017	14.896	-0.951	-0.951	0.000	0.000	0.000	0.000
54	C	362	LYS	1	0.917	0.954	16.317	-17.232	-17.232	0.000	0.000	0.000	0.000
55	C	363	ARG	1	0.872	0.947	18.514	-13.730	-13.730	0.000	0.000	0.000	0.000
56	C	364	VAL	0	0.012	0.020	16.748	-0.597	-0.597	0.000	0.000	0.000	0.000
57	C	365	PRO	0	-0.056	-0.042	19.848	-0.167	-0.167	0.000	0.000	0.000	0.000
58	C	366	GLY	0	0.028	0.015	22.976	0.092	0.092	0.000	0.000	0.000	0.000
59	C	367	PHE	0	0.009	0.001	16.879	-0.080	-0.080	0.000	0.000	0.000	0.000
60	C	368	VAL	0	-0.002	-0.018	22.149	0.169	0.169	0.000	0.000	0.000	0.000
61	C	369	ASP	-1	-0.937	-0.962	23.758	10.707	10.707	0.000	0.000	0.000	0.000
62	C	370	LEU	0	-0.048	-0.001	21.389	-0.261	-0.261	0.000	0.000	0.000	0.000
63	C	371	THR	0	-0.021	-0.011	24.038	0.216	0.216	0.000	0.000	0.000	0.000
64	C	372	LEU	0	0.051	0.008	18.756	0.331	0.331	0.000	0.000	0.000	0.000
65	C	373	HIS	0	-0.012	-0.006	19.150	0.918	0.918	0.000	0.000	0.000	0.000
66	C	374	ASP	-1	-0.838	-0.930	18.933	14.264	14.264	0.000	0.000	0.000	0.000
67	C	375	GLN	0	-0.113	-0.059	18.268	1.127	1.127	0.000	0.000	0.000	0.000
68	C	376	VAL	0	0.043	0.018	13.548	0.889	0.889	0.000	0.000	0.000	0.000
69	C	377	HIS	0	0.022	0.028	14.291	1.713	1.713	0.000	0.000	0.000	0.000
70	C	378	LEU	0	-0.041	-0.023	15.192	0.738	0.738	0.000	0.000	0.000	0.000
71	C	379	LEU	0	-0.036	-0.027	11.627	0.592	0.592	0.000	0.000	0.000	0.000
72	C	380	GLU	-1	-0.949	-0.970	10.713	25.362	25.362	0.000	0.000	0.000	0.000
73	C	381	CYS	0	-0.100	-0.044	10.822	0.973	0.973	0.000	0.000	0.000	0.000
74	C	382	ALA	0	0.021	0.012	11.367	-0.024	-0.024	0.000	0.000	0.000	0.000
75	C	383	TRP	0	0.044	0.025	2.515	-1.498	0.426	0.555	-0.487	-1.991	0.001
76	C	384	LEU	0	0.040	0.026	2.744	-2.221	-0.112	0.323	-0.456	-1.977	0.001
77	C	385	GLU	-1	-0.823	-0.928	5.337	18.780	18.780	0.000	0.000	0.000	0.000
78	C	386	ILE	0	-0.052	-0.020	7.053	-1.256	-1.256	0.000	0.000	0.000	0.000
79	C	387	LEU	0	0.019	0.005	2.396	-4.369	-1.657	1.128	-0.816	-3.024	0.007
80	C	388	MET	0	-0.073	-0.029	2.639	-5.262	-2.650	0.520	-0.822	-2.310	-0.006
81	C	389	ILE	0	-0.017	-0.009	4.042	-1.450	-1.301	0.000	0.002	-0.151	0.000
82	C	390	GLY	0	0.031	0.013	5.891	-1.325	-1.325	0.000	0.000	0.000	0.000
83	C	391	LEU	0	-0.038	0.000	2.837	-3.141	-1.197	0.493	-0.702	-1.736	0.006
84	C	392	VAL	0	0.021	0.000	4.914	-1.399	-1.331	-0.001	-0.005	-0.062	0.000
85	C	393	TRP	0	-0.030	0.000	7.727	-1.194	-1.194	0.000	0.000	0.000	0.000
86	C	394	ARG	1	0.943	0.966	3.636	-21.430	-21.233	0.000	-0.021	-0.176	0.000
87	C	395	SER	0	-0.042	-0.007	7.803	-0.249	-0.249	0.000	0.000	0.000	0.000
88	C	396	MET	0	-0.038	0.007	10.363	-0.372	-0.372	0.000	0.000	0.000	0.000
89	C	397	GLU	-1	-0.953	-0.991	13.157	11.140	11.140	0.000	0.000	0.000	0.000
90	C	398	HIS	0	-0.027	-0.002	13.174	-0.435	-0.435	0.000	0.000	0.000	0.000
91	C	399	PRO	0	0.023	0.001	13.054	0.647	0.647	0.000	0.000	0.000	0.000
92	C	400	GLY	0	-0.031	-0.011	12.797	-0.281	-0.281	0.000	0.000	0.000	0.000
93	C	401	LYS	1	0.847	0.917	10.690	-13.708	-13.708	0.000	0.000	0.000	0.000
94	C	402	LEU	0	0.042	0.028	4.157	-0.089	0.063	0.000	-0.010	-0.141	0.000
95	C	403	LEU	0	-0.019	-0.008	8.146	0.066	0.066	0.000	0.000	0.000	0.000
96	C	404	PHE	0	0.020	-0.006	2.248	-5.583	-1.858	2.459	-1.213	-4.971	0.014
97	C	405	ALA	0	0.039	0.014	5.368	-0.102	-0.102	0.000	0.000	0.000	0.000
98	C	406	PRO	0	-0.022	0.012	8.080	-0.466	-0.466	0.000	0.000	0.000	0.000
99	C	407	ASN	0	-0.032	-0.009	10.524	-0.152	-0.152	0.000	0.000	0.000	0.000
100	C	408	LEU	0	-0.019	-0.003	6.175	0.108	0.108	0.000	0.000	0.000	0.000
101	C	409	LEU	0	0.000	0.004	9.011	0.672	0.672	0.000	0.000	0.000	0.000
102	C	410	LEU	0	-0.011	0.002	5.830	-0.604	-0.604	0.000	0.000	0.000	0.000
103	C	411	ASP	-1	-0.830	-0.935	9.695	14.019	14.019	0.000	0.000	0.000	0.000
104	C	412	ARG	1	0.891	0.933	9.171	-14.096	-14.096	0.000	0.000	0.000	0.000
105	C	413	ASN	0	-0.059	-0.057	9.889	0.565	0.565	0.000	0.000	0.000	0.000
106	C	414	GLN	0	0.023	0.013	9.733	-0.295	-0.295	0.000	0.000	0.000	0.000
107	C	415	GLY	0	0.072	0.045	6.679	0.919	0.919	0.000	0.000	0.000	0.000
108	C	416	LYS	1	0.886	0.937	7.195	-15.123	-15.123	0.000	0.000	0.000	0.000
109	C	417	CYS	0	-0.089	-0.037	8.409	-0.948	-0.948	0.000	0.000	0.000	0.000
110	C	418	VAL	0	0.002	0.011	3.519	-0.122	0.166	0.005	-0.042	-0.250	0.000
111	C	419	GLU	-1	-0.930	-0.960	6.601	16.626	16.626	0.000	0.000	0.000	0.000
112	C	420	GLY	0	0.009	0.002	6.221	1.199	1.199	0.000	0.000	0.000	0.000
113	C	421	MET	0	0.003	0.018	2.922	-0.635	-0.210	3.902	-1.029	-3.298	0.000
114	C	422	VAL	0	-0.064	-0.037	4.944	0.457	0.545	-0.001	-0.001	-0.086	0.000
115	C	423	GLU	-1	-0.856	-0.932	8.095	17.184	17.184	0.000	0.000	0.000	0.000
116	C	424	ILE	0	0.020	0.008	2.756	-2.400	-0.779	0.808	-0.585	-1.843	0.006
117	C	425	PHE	0	0.024	0.000	2.860	-1.961	-0.690	0.188	-0.235	-1.224	0.001
118	C	426	ASP	-1	-0.778	-0.863	5.192	14.937	14.975	-0.001	-0.001	-0.036	0.000
119	C	427	MET	0	-0.046	-0.009	7.494	-1.246	-1.246	0.000	0.000	0.000	0.000
120	C	428	LEU	0	0.068	0.026	2.508	-1.472	-1.335	1.247	-0.190	-1.194	0.002
121	C	429	LEU	0	0.005	0.004	6.742	-1.275	-1.275	0.000	0.000	0.000	0.000
122	C	430	ALA	0	-0.021	-0.011	9.238	-1.049	-1.049	0.000	0.000	0.000	0.000
123	C	431	THR	0	-0.041	-0.035	9.699	-0.940	-0.940	0.000	0.000	0.000	0.000
124	C	432	SER	0	0.025	0.000	10.099	-0.399	-0.399	0.000	0.000	0.000	0.000
125	C	433	SER	0	-0.029	-0.018	11.820	-0.930	-0.930	0.000	0.000	0.000	0.000
126	C	434	ARG	1	0.922	0.964	14.462	-11.960	-11.960	0.000	0.000	0.000	0.000
127	C	435	PHE	0	0.048	0.005	11.126	-0.614	-0.614	0.000	0.000	0.000	0.000
128	C	436	ARG	1	0.991	1.001	15.765	-12.185	-12.185	0.000	0.000	0.000	0.000
129	C	437	MET	0	-0.091	-0.041	17.516	-0.541	-0.541	0.000	0.000	0.000	0.000
130	C	438	MET	0	-0.091	-0.030	18.943	-0.256	-0.256	0.000	0.000	0.000	0.000
131	C	439	ASN	0	0.024	0.019	19.938	-0.068	-0.068	0.000	0.000	0.000	0.000
132	C	440	LEU	0	-0.057	-0.010	14.054	-0.217	-0.217	0.000	0.000	0.000	0.000
133	C	441	GLN	0	0.008	-0.010	17.938	-0.066	-0.066	0.000	0.000	0.000	0.000
134	C	442	GLY	0	0.059	0.018	16.520	0.402	0.402	0.000	0.000	0.000	0.000
135	C	443	GLU	-1	-0.896	-0.952	17.216	10.890	10.890	0.000	0.000	0.000	0.000
136	C	444	GLU	-1	-0.773	-0.891	18.485	10.934	10.934	0.000	0.000	0.000	0.000
137	C	445	PHE	0	-0.026	-0.006	9.784	0.423	0.423	0.000	0.000	0.000	0.000
138	C	446	VAL	0	0.058	0.025	14.078	0.584	0.584	0.000	0.000	0.000	0.000
139	C	447	CYS	0	-0.063	-0.021	15.584	0.121	0.121	0.000	0.000	0.000	0.000
140	C	448	LEU	0	0.012	-0.008	13.733	0.178	0.178	0.000	0.000	0.000	0.000
141	C	449	LYS	1	0.873	0.965	9.634	-17.450	-17.450	0.000	0.000	0.000	0.000
142	C	450	SER	0	0.048	0.010	12.807	0.701	0.701	0.000	0.000	0.000	0.000
143	C	451	ILE	0	-0.031	-0.012	15.841	0.037	0.037	0.000	0.000	0.000	0.000
144	C	452	ILE	0	-0.031	-0.007	10.440	-0.017	-0.017	0.000	0.000	0.000	0.000
145	C	453	LEU	0	-0.002	0.010	13.948	0.332	0.332	0.000	0.000	0.000	0.000
146	C	454	LEU	0	0.013	0.009	14.816	0.039	0.039	0.000	0.000	0.000	0.000
147	C	455	ASN	0	0.038	0.016	17.619	-0.869	-0.869	0.000	0.000	0.000	0.000
148	C	456	SER	0	-0.078	-0.048	13.503	-0.725	-0.725	0.000	0.000	0.000	0.000
149	C	457	GLY	0	0.073	0.031	16.551	0.273	0.273	0.000	0.000	0.000	0.000
150	C	458	VAL	0	0.025	0.031	18.001	-0.442	-0.442	0.000	0.000	0.000	0.000
151	C	459	TYR	0	-0.127	-0.096	20.452	-0.824	-0.824	0.000	0.000	0.000	0.000
152	C	460	THR	0	0.026	0.008	18.735	-0.523	-0.523	0.000	0.000	0.000	0.000
153	C	461	PHE	0	0.051	0.051	20.223	-0.165	-0.165	0.000	0.000	0.000	0.000
154	C	462	LEU	0	0.018	0.005	23.770	-0.458	-0.458	0.000	0.000	0.000	0.000
155	C	463	SER	0	0.010	-0.022	26.947	-0.013	-0.013	0.000	0.000	0.000	0.000
156	C	464	SER	0	-0.056	-0.022	29.662	-0.287	-0.287	0.000	0.000	0.000	0.000
157	C	465	THR	0	0.061	0.011	29.389	-0.314	-0.314	0.000	0.000	0.000	0.000
158	C	466	LEU	0	0.005	0.001	32.040	0.030	0.030	0.000	0.000	0.000	0.000
159	C	467	LYS	1	0.918	0.933	32.458	-9.503	-9.503	0.000	0.000	0.000	0.000
160	C	468	SER	0	0.081	0.078	27.292	0.006	0.006	0.000	0.000	0.000	0.000
161	C	469	LEU	0	-0.035	-0.031	28.337	0.215	0.215	0.000	0.000	0.000	0.000
162	C	470	GLU	-1	-0.963	-0.975	30.986	9.263	9.263	0.000	0.000	0.000	0.000
163	C	471	GLU	-1	-0.749	-0.858	25.282	11.973	11.973	0.000	0.000	0.000	0.000
164	C	472	LYS	1	0.821	0.913	25.344	-11.881	-11.881	0.000	0.000	0.000	0.000
165	C	473	ASP	-1	-0.905	-0.945	27.165	9.454	9.454	0.000	0.000	0.000	0.000
166	C	474	HIS	0	-0.023	-0.004	26.499	-0.419	-0.419	0.000	0.000	0.000	0.000
167	C	475	ILE	0	0.029	0.011	22.181	0.012	0.012	0.000	0.000	0.000	0.000
168	C	476	HIS	0	0.008	-0.010	24.512	0.058	0.058	0.000	0.000	0.000	0.000
169	C	477	ARG	1	0.881	0.951	26.318	-9.372	-9.372	0.000	0.000	0.000	0.000
170	C	478	VAL	0	-0.030	-0.008	22.741	-0.206	-0.206	0.000	0.000	0.000	0.000
171	C	479	LEU	0	-0.003	-0.013	19.883	0.004	0.004	0.000	0.000	0.000	0.000
172	C	480	ASP	-1	-0.889	-0.935	23.469	9.842	9.842	0.000	0.000	0.000	0.000
173	C	481	LYS	1	0.860	0.941	26.091	-9.348	-9.348	0.000	0.000	0.000	0.000
174	C	482	ILE	0	0.015	0.014	19.933	-0.156	-0.156	0.000	0.000	0.000	0.000
175	C	483	THR	0	0.005	0.006	23.345	0.063	0.063	0.000	0.000	0.000	0.000
176	C	484	ASP	-1	-0.922	-0.961	24.676	8.879	8.879	0.000	0.000	0.000	0.000
177	C	485	THR	0	-0.078	-0.064	23.723	-0.274	-0.274	0.000	0.000	0.000	0.000
178	C	486	LEU	0	0.010	0.007	19.509	-0.133	-0.133	0.000	0.000	0.000	0.000
179	C	487	ILE	0	0.014	0.012	23.725	-0.149	-0.149	0.000	0.000	0.000	0.000
180	C	488	HIS	0	-0.018	-0.005	27.153	-0.295	-0.295	0.000	0.000	0.000	0.000
181	C	489	LEU	0	-0.038	-0.024	22.182	-0.228	-0.228	0.000	0.000	0.000	0.000
182	C	490	MET	0	-0.033	-0.006	22.945	-0.268	-0.268	0.000	0.000	0.000	0.000
183	C	491	ALA	0	-0.004	-0.002	27.237	-0.216	-0.216	0.000	0.000	0.000	0.000
184	C	492	LYS	1	0.937	0.962	28.170	-8.950	-8.950	0.000	0.000	0.000	0.000
185	C	493	ALA	0	-0.034	0.002	27.507	-0.094	-0.094	0.000	0.000	0.000	0.000
186	C	494	GLY	0	-0.038	-0.011	29.612	-0.088	-0.088	0.000	0.000	0.000	0.000
187	C	495	LEU	0	-0.011	0.008	26.722	-0.070	-0.070	0.000	0.000	0.000	0.000
188	C	496	THR	0	0.036	0.004	31.336	-0.048	-0.048	0.000	0.000	0.000	0.000
189	C	497	LEU	0	0.061	0.021	32.154	0.176	0.176	0.000	0.000	0.000	0.000
190	C	498	GLN	0	-0.019	-0.003	32.005	0.169	0.169	0.000	0.000	0.000	0.000
191	C	499	GLN	0	0.034	0.007	29.696	0.190	0.190	0.000	0.000	0.000	0.000
192	C	500	GLN	0	-0.007	-0.007	28.025	0.308	0.308	0.000	0.000	0.000	0.000
193	C	501	HIS	0	0.059	0.021	27.008	0.453	0.453	0.000	0.000	0.000	0.000
194	C	502	GLN	0	-0.053	-0.030	26.945	0.106	0.106	0.000	0.000	0.000	0.000
195	C	503	ARG	1	0.824	0.898	20.950	-10.081	-10.081	0.000	0.000	0.000	0.000
196	C	504	LEU	0	0.038	0.021	22.438	0.422	0.422	0.000	0.000	0.000	0.000
197	C	505	ALA	0	0.015	0.003	22.061	0.421	0.421	0.000	0.000	0.000	0.000
198	C	506	GLN	0	-0.055	-0.037	21.365	0.447	0.447	0.000	0.000	0.000	0.000
199	C	507	LEU	0	0.016	0.005	17.461	0.454	0.454	0.000	0.000	0.000	0.000
200	C	508	LEU	0	0.037	0.017	17.214	0.623	0.623	0.000	0.000	0.000	0.000
201	C	509	LEU	0	-0.005	-0.003	18.096	0.455	0.455	0.000	0.000	0.000	0.000
202	C	510	ILE	0	-0.043	-0.007	13.585	0.378	0.378	0.000	0.000	0.000	0.000
203	C	511	LEU	0	0.021	0.004	13.336	0.788	0.788	0.000	0.000	0.000	0.000
204	C	512	SER	0	-0.014	0.001	14.070	0.814	0.814	0.000	0.000	0.000	0.000
205	C	513	HIS	0	-0.066	-0.029	10.419	0.293	0.293	0.000	0.000	0.000	0.000
206	C	514	ILE	0	0.008	-0.003	8.558	0.835	0.835	0.000	0.000	0.000	0.000
207	C	515	ARG	1	0.965	1.004	9.173	-16.434	-16.434	0.000	0.000	0.000	0.000
208	C	516	HIS	0	-0.031	-0.011	10.604	1.199	1.199	0.000	0.000	0.000	0.000
209	C	517	MET	0	0.001	0.000	5.892	0.799	0.799	0.000	0.000	0.000	0.000
210	C	518	SER	0	0.067	0.037	5.865	2.819	2.819	0.000	0.000	0.000	0.000
211	C	519	ASN	0	0.009	0.005	5.986	2.321	2.321	0.000	0.000	0.000	0.000
212	C	520	LYS	1	0.849	0.922	6.508	-18.779	-18.779	0.000	0.000	0.000	0.000
213	C	521	GLY	0	0.025	0.007	2.707	0.120	0.743	0.717	-0.486	-0.854	0.004
214	C	522	MET	0	0.033	0.008	2.421	-0.196	0.722	1.601	-0.529	-1.989	-0.023
215	C	523	GLU	-1	-0.904	-0.949	4.811	20.755	20.865	-0.001	-0.003	-0.106	0.000
216	C	524	HIS	0	-0.025	-0.014	2.752	-1.676	-0.928	0.221	-0.190	-0.780	0.000
217	C	525	LEU	0	0.047	0.024	2.441	-4.845	-1.420	3.844	-1.516	-5.751	0.011
218	C	526	TYR	0	-0.066	-0.033	4.630	0.032	0.200	0.000	-0.013	-0.154	0.000
219	C	527	SER	0	-0.088	-0.053	7.087	-1.767	-1.767	0.000	0.000	0.000	0.000
220	C	528	MET	0	0.023	0.017	2.512	-1.182	-0.526	0.944	-0.188	-1.412	-0.002
221	C	529	LYS	1	0.882	0.990	6.647	-33.312	-33.312	0.000	0.000	0.000	0.000
222	C	530	CYS	0	0.013	0.026	8.511	-3.846	-3.846	0.000	0.000	0.000	0.000
223	C	531	LYS	1	0.969	0.949	10.079	-18.587	-18.587	0.000	0.000	0.000	0.000
224	C	532	ASN	0	-0.089	-0.058	12.542	0.875	0.875	0.000	0.000	0.000	0.000
225	C	533	VAL	0	0.024	0.005	7.443	-1.339	-1.339	0.000	0.000	0.000	0.000
226	C	534	VAL	0	0.018	0.011	8.197	0.302	0.302	0.000	0.000	0.000	0.000
227	C	535	PRO	0	-0.034	0.003	3.332	-1.965	-0.509	0.048	-0.717	-0.787	0.006
228	C	536	LEU	0	0.053	0.025	3.002	-13.660	-11.398	0.204	-1.150	-1.316	0.011
229	C	537	TYR	0	0.013	-0.008	2.136	-24.722	-22.263	7.276	-4.068	-5.666	0.056
230	C	538	ASP	-1	-0.869	-0.944	4.560	28.727	28.734	0.000	-0.035	0.027	0.000
231	C	539	LEU	0	-0.036	-0.025	7.029	-4.419	-4.419	0.000	0.000	0.000	0.000
232	C	540	LEU	0	-0.026	-0.017	6.852	-3.355	-3.355	0.000	0.000	0.000	0.000
233	C	541	LEU	0	-0.035	0.003	8.069	-3.064	-3.064	0.000	0.000	0.000	0.000
234	C	542	GLU	-1	-0.967	-0.988	10.853	21.318	21.318	0.000	0.000	0.000	0.000
235	C	543	MET	0	-0.123	-0.064	11.799	-0.616	-0.616	0.000	0.000	0.000	0.000
236	C	544	LEU	-1	-0.999	-0.975	14.811	16.132	16.132	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #237(C:602:GW5)