FMO DATABASE

FMODB ID: PLLN9

Calculation Name: 1R5K-A-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: A

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	-3139865.054566
FMO2-HF: Nuclear repulsion	3041463.974827
FMO2-HF: Total energy	-98401.079739
FMO2-MP2: Total energy	-98678.579567

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.
46.302	90.855	48.762	-24.579	-68.735	-0.095

Interactive mode: IFIE and PIEDA for fragment #237(A:600:GW5)

Summations of interaction energy for fragment #237(A:600: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.
46.302	90.855	48.762	-24.579	-68.735	0.095

Interaction energy analysis for fragmet #237(A:600: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 : -0.973

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	A	309	SER	1	0.866	0.908	31.399	-8.967	-8.967	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.097	0.067	26.527	-0.251	-0.251	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.015	-0.008	30.495	0.007	0.007	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.064	0.028	27.702	0.241	0.241	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.849	-0.931	26.831	8.945	8.945	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.010	-0.003	27.054	0.248	0.248	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.047	0.000	22.008	0.167	0.167	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.052	0.018	22.242	0.390	0.390	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.007	-0.004	21.946	0.227	0.227	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.010	0.005	22.488	0.242	0.242	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.033	-0.017	18.223	0.413	0.413	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.007	-0.009	17.871	0.485	0.485	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.962	-0.980	18.337	11.182	11.182	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.084	-0.036	17.452	0.176	0.176	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.848	-0.903	12.687	16.721	16.721	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.020	0.008	10.445	-0.312	-0.312	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.013	-0.012	12.451	-0.397	-0.397	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.020	0.005	9.388	0.810	0.810	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.040	-0.012	6.807	-0.622	-0.622	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.009	-0.003	8.564	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.022	0.005	7.904	1.790	1.790	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.891	-0.944	8.821	22.720	22.720	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.048	-0.034	10.963	-2.000	-2.000	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.908	-0.950	11.565	17.589	17.589	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.017	-0.008	13.817	-0.212	-0.212	0.000	0.000	0.000	0.000
26	A	334	THR	0	0.008	0.011	15.498	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.910	0.948	18.212	-12.237	-12.237	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.060	-0.019	17.623	-0.474	-0.474	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.102	0.041	11.035	0.274	0.274	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.023	-0.025	12.434	-0.464	-0.464	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.771	-0.881	8.177	23.573	23.573	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.014	-0.001	8.074	1.830	1.830	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.106	-0.055	8.878	1.396	1.396	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.019	0.008	5.430	0.676	0.676	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.072	0.029	2.658	-2.709	-0.413	1.372	-0.693	-2.975	0.007
36	A	344	GLY	0	-0.012	0.051	4.482	5.014	5.210	-0.001	-0.014	-0.181	0.000
37	A	345	LEU	0	-0.032	-0.013	6.974	1.720	1.720	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.010	-0.012	2.343	-3.425	0.206	1.472	-0.923	-4.181	0.004
39	A	347	THR	0	0.016	-0.029	2.396	-9.884	-4.275	6.278	-4.185	-7.702	0.006
40	A	348	ASN	0	0.081	0.055	3.748	-0.451	-0.286	0.015	0.555	-0.736	0.001
41	A	349	LEU	0	-0.054	-0.027	2.834	-2.646	-1.625	0.130	-0.166	-0.986	0.000
42	A	350	ALA	0	0.036	0.009	2.086	-4.945	-4.667	7.870	-2.501	-5.647	0.003
43	A	351	ASP	-1	-0.842	-0.920	2.924	71.923	73.820	1.442	-0.885	-2.455	-0.004
44	A	352	ARG	1	0.777	0.870	5.475	-30.377	-30.377	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.944	-0.994	3.391	20.351	21.632	0.032	-0.623	-0.690	-0.005
46	A	354	LEU	0	0.003	0.019	5.279	-2.709	-2.709	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.008	-0.004	7.990	-2.802	-2.802	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.021	-0.024	10.093	-2.479	-2.479	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.049	-0.014	7.707	-1.767	-1.767	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.050	0.044	10.481	-1.544	-1.544	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.016	-0.028	13.949	-1.259	-1.259	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.025	-0.002	13.096	-0.661	-0.661	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.055	0.019	15.076	-0.970	-0.970	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.881	0.945	16.585	-17.187	-17.187	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.892	0.948	18.621	-13.859	-13.859	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.000	0.023	17.134	-0.643	-0.643	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.035	-0.030	20.024	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.036	0.015	23.519	0.052	0.052	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.019	0.007	16.800	-0.152	-0.152	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.002	-0.017	22.180	0.177	0.177	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.960	-0.970	23.845	10.647	10.647	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.058	-0.003	21.372	-0.304	-0.304	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.079	-0.052	23.709	0.249	0.249	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.028	0.006	19.133	0.118	0.118	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.010	0.002	19.054	0.877	0.877	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.845	-0.934	18.700	14.122	14.122	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.086	-0.054	18.147	1.156	1.156	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.042	0.013	13.407	0.886	0.886	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.019	0.012	14.004	1.980	1.980	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.043	-0.017	14.900	0.744	0.744	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.023	-0.018	11.626	0.642	0.642	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.960	-0.975	10.369	25.403	25.403	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.083	-0.037	10.425	1.117	1.117	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.014	0.013	11.177	0.066	0.066	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.015	0.009	2.482	-1.396	0.733	0.954	-0.585	-2.498	-0.001
76	A	384	LEU	0	0.041	0.022	2.633	-2.166	-0.039	0.578	-0.458	-2.247	0.001
77	A	385	GLU	-1	-0.834	-0.929	5.619	18.898	18.898	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.030	-0.018	7.440	-1.134	-1.134	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.019	0.020	2.730	-3.933	-1.362	0.804	-0.734	-2.640	0.006
80	A	388	MET	0	-0.043	-0.012	2.974	-4.542	-2.430	0.227	-0.450	-1.889	-0.001
81	A	389	ILE	0	-0.014	-0.011	4.232	-1.822	-1.675	0.000	-0.003	-0.144	0.000
82	A	390	GLY	0	0.025	0.015	6.130	-1.389	-1.389	0.000	0.000	0.000	0.000
83	A	391	LEU	0	0.002	0.014	2.454	-2.972	-1.449	0.900	-0.589	-1.834	0.004
84	A	392	VAL	0	-0.001	0.018	4.794	-1.406	-1.334	-0.001	-0.007	-0.065	0.000
85	A	393	TRP	0	-0.038	-0.025	7.534	-1.214	-1.214	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.903	0.961	3.341	-21.906	-21.663	0.002	-0.035	-0.210	0.000
87	A	395	SER	0	-0.044	-0.051	7.480	-0.285	-0.285	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.004	0.022	10.153	-0.372	-0.372	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.945	-0.963	13.158	11.273	11.273	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.034	-0.015	12.543	-0.292	-0.292	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.009	-0.005	13.075	0.589	0.589	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.042	-0.015	12.629	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.943	0.971	10.447	-13.266	-13.266	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.020	0.011	4.115	-0.293	-0.135	0.000	-0.011	-0.147	0.000
95	A	403	LEU	0	-0.018	-0.015	8.049	0.316	0.316	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.013	-0.006	1.879	-4.562	-2.628	5.291	-1.611	-5.614	0.012
97	A	405	ALA	0	0.029	0.016	5.096	0.020	0.092	-0.001	-0.003	-0.068	0.000
98	A	406	PRO	0	-0.020	-0.007	7.878	-0.481	-0.481	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.042	-0.021	10.913	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	408	LEU	0	0.034	0.024	6.802	0.205	0.205	0.000	0.000	0.000	0.000
101	A	409	LEU	0	-0.021	0.002	8.773	0.801	0.801	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.003	0.005	5.893	-0.684	-0.684	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.883	-0.961	9.685	13.840	13.840	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.876	0.918	9.353	-14.155	-14.155	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.048	-0.053	10.167	0.516	0.516	0.000	0.000	0.000	0.000
106	A	414	GLN	0	-0.004	-0.011	9.904	-0.363	-0.363	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.074	0.040	7.103	0.915	0.915	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.917	0.949	7.151	-13.687	-13.687	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.093	-0.025	8.704	-0.730	-0.730	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.045	0.020	3.724	-0.250	0.019	0.002	-0.039	-0.231	0.000
111	A	419	GLU	-1	-0.943	-0.962	6.677	16.302	16.302	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.025	0.012	6.197	1.225	1.225	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.017	0.014	2.918	-0.341	-0.112	3.782	-0.908	-3.102	0.000
114	A	422	VAL	0	-0.040	-0.026	4.746	0.233	0.318	-0.001	-0.002	-0.081	0.000
115	A	423	GLU	-1	-0.861	-0.938	8.258	17.736	17.736	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.029	0.000	2.883	-2.291	-0.759	0.319	-0.425	-1.426	0.003
117	A	425	PHE	0	0.013	-0.007	3.033	-1.709	-0.589	0.123	-0.200	-1.044	0.000
118	A	426	ASP	-1	-0.790	-0.861	5.535	14.654	14.654	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.049	-0.005	7.431	-1.228	-1.228	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.067	0.031	2.605	-1.551	-1.267	1.055	-0.179	-1.159	0.001
121	A	429	LEU	0	0.002	-0.002	6.819	-1.288	-1.288	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.043	-0.002	9.367	-1.030	-1.030	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	-0.019	9.645	-0.922	-0.922	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.017	-0.003	9.883	-0.901	-0.901	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.040	-0.020	11.736	-0.981	-0.981	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.939	0.966	14.388	-12.164	-12.164	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.039	-0.008	11.104	-0.598	-0.598	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.939	0.975	14.435	-12.965	-12.965	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.081	-0.032	17.385	-0.618	-0.618	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.089	-0.029	18.838	-0.246	-0.246	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.038	0.019	19.593	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.043	-0.012	14.036	-0.232	-0.232	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.032	0.014	17.899	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.055	0.020	16.353	0.368	0.368	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.866	-0.942	17.285	10.936	10.936	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.767	-0.852	18.466	10.922	10.922	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.019	-0.016	9.805	0.426	0.426	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.028	0.016	14.296	0.586	0.586	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.037	-0.014	15.830	0.078	0.078	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.020	-0.015	14.290	0.180	0.180	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.841	0.922	10.158	-16.949	-16.949	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.043	-0.002	13.184	0.807	0.807	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.029	-0.007	16.351	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.035	-0.022	10.754	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.017	0.005	14.130	0.329	0.329	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.012	0.009	15.361	0.030	0.030	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.020	-0.008	17.959	-0.889	-0.889	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.083	-0.056	13.649	-0.756	-0.756	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.086	0.033	16.262	0.359	0.359	0.000	0.000	0.000	0.000
150	A	458	VAL	0	-0.018	0.010	17.702	-0.427	-0.427	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.127	-0.066	20.496	-0.708	-0.708	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.018	-0.023	17.972	-0.166	-0.166	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.033	0.053	20.441	0.470	0.470	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.006	-0.002	21.143	-0.585	-0.585	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.027	-0.001	23.904	-0.491	-0.491	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.037	0.012	27.204	0.077	0.077	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.032	-0.027	29.471	-0.314	-0.314	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.043	0.014	31.962	0.071	0.071	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.018	1.001	28.498	-10.631	-10.631	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.049	0.027	26.700	0.197	0.197	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.026	-0.013	28.213	0.249	0.249	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.919	-0.955	30.605	9.269	9.269	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.794	-0.876	25.048	11.950	11.950	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.938	0.956	25.627	-11.306	-11.306	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.882	-0.938	26.837	9.416	9.416	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.082	-0.019	26.127	-0.411	-0.411	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.036	0.016	22.150	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.032	0.006	24.703	0.117	0.117	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.858	0.939	26.819	-9.493	-9.493	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.030	-0.011	23.348	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.001	-0.003	20.380	0.054	0.054	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.894	-0.947	23.959	9.853	9.853	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.869	0.947	26.302	-9.574	-9.574	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.017	0.002	20.248	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.010	0.005	23.403	0.097	0.097	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.943	-0.969	24.938	8.960	8.960	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.071	-0.054	23.933	-0.259	-0.259	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.037	0.013	19.844	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.005	0.014	23.840	-0.163	-0.163	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.045	-0.016	27.190	-0.344	-0.344	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.005	-0.005	22.383	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.034	-0.006	22.938	-0.296	-0.296	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.019	-0.020	27.095	-0.224	-0.224	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.903	0.956	29.192	-8.172	-8.172	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.022	0.004	27.199	-0.136	-0.136	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.024	-0.006	29.307	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.030	-0.002	26.509	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.038	0.008	31.178	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.068	0.020	31.894	0.188	0.188	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.011	0.003	31.963	0.116	0.116	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.008	-0.008	29.380	0.234	0.234	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.005	0.003	27.794	0.342	0.342	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.058	0.016	27.011	0.257	0.257	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.044	-0.028	27.012	0.092	0.092	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.739	0.844	20.952	-10.153	-10.153	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.067	0.029	22.350	0.399	0.399	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.004	0.006	22.117	0.400	0.400	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.034	-0.033	21.144	0.479	0.479	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.011	0.004	17.451	0.455	0.455	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.048	0.016	17.227	0.646	0.646	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.016	-0.006	18.491	0.372	0.372	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.042	-0.018	13.522	0.395	0.395	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.023	0.010	13.695	0.778	0.778	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.004	0.007	13.970	0.821	0.821	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.064	-0.023	10.282	0.250	0.250	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	-0.016	8.755	0.842	0.842	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.982	1.009	9.232	-16.187	-16.187	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.039	-0.016	10.509	1.069	1.069	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.015	-0.011	6.041	0.731	0.731	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.057	0.031	5.961	2.931	2.931	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.011	0.003	5.995	2.468	2.468	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.968	0.988	6.717	-18.590	-18.590	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.010	0.009	2.861	0.130	0.798	0.405	-0.371	-0.702	0.003
214	A	522	MET	0	0.052	0.016	2.415	-1.209	0.011	1.582	-0.879	-1.924	-0.022
215	A	523	GLU	-1	-0.975	-0.978	4.828	20.908	21.020	-0.001	-0.004	-0.107	0.000
216	A	524	HIS	0	-0.063	-0.032	2.735	-1.864	-1.138	0.212	-0.194	-0.744	0.000
217	A	525	LEU	0	0.051	0.012	2.181	-5.642	-1.898	4.480	-1.728	-6.496	0.014
218	A	526	TYR	0	-0.063	-0.027	4.419	0.365	0.572	0.001	-0.021	-0.187	0.000
219	A	527	SER	0	-0.109	-0.053	6.761	-1.733	-1.733	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.028	0.023	2.511	-1.338	-0.699	0.917	-0.206	-1.350	-0.001
221	A	529	LYS	1	0.892	1.001	6.747	-33.926	-33.926	0.000	0.000	0.000	0.000
222	A	530	CYS	0	0.004	0.003	8.874	-1.915	-1.915	0.000	0.000	0.000	0.000
223	A	531	LYS	1	1.001	0.963	10.412	-16.900	-16.900	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.072	-0.063	12.641	-0.593	-0.593	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.019	0.007	7.273	-1.436	-1.436	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.035	0.021	8.277	0.969	0.969	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.023	0.004	3.307	-2.784	-1.427	0.049	-0.681	-0.724	0.005
228	A	536	LEU	0	0.042	0.028	3.314	-12.016	-10.479	0.068	-0.792	-0.812	0.006
229	A	537	TYR	0	0.046	0.000	2.146	-22.605	-21.288	8.403	-3.983	-5.736	0.053
230	A	538	ASP	-1	-0.849	-0.928	4.424	28.086	28.131	0.002	-0.046	-0.001	0.000
231	A	539	LEU	0	-0.063	-0.028	6.887	-4.933	-4.933	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.057	-0.030	7.067	-4.087	-4.087	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.023	-0.019	8.018	-3.131	-3.131	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.981	-0.983	10.573	21.248	21.248	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.124	-0.052	12.009	-2.315	-2.315	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.943	-0.966	13.065	16.503	16.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:GW5)