FMO DATABASE

FMODB ID: LX6ZX

Calculation Name: 2QA6-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(6-hydroxy-1h-indazol-3-yl)benzene-1,3-diol

ligand 3-letter code: KN2

PDB ID: 2QA6

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 (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	KN2=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3116973.51885
FMO2-HF: Nuclear repulsion	3019002.740122
FMO2-HF: Total energy	-97970.778729
FMO2-MP2: Total energy	-98246.762316

3D Structure

Snapshot

Ligand structure

KN2

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.
-118.198	-101.026	74.535	-35.625	-56.087	0.121

Interactive mode: IFIE and PIEDA for fragment #237(A:1:KN2)

Summations of interaction energy for fragment #237(A:1:KN2)

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.
-118.198	-101.026	74.535	-35.625	-56.087	-0.121

Interaction energy analysis for fragmet #237(A:1:KN2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.120 / 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	0.836	30.742	0.063	0.063	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.113	25.569	0.007	0.007	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.039	29.555	0.014	0.014	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.066	27.129	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.844	25.907	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.006	25.902	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.003	22.278	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.023	21.291	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.045	20.751	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.005	21.367	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.004	17.267	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.035	16.620	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.958	16.782	-0.394	-0.394	0.000	0.000	0.000	0.000
14	A	322	ALA	0	0.008	16.258	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.852	11.302	-0.612	-0.612	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.076	8.727	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.003	10.284	0.115	0.115	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.025	7.331	-0.416	-0.416	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.039	6.327	0.454	0.454	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.017	7.582	0.037	0.037	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.006	7.608	-0.245	-0.245	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.924	8.764	-2.241	-2.241	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.004	11.853	0.163	0.163	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.752	13.851	-0.392	-0.392	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.027	15.881	0.032	0.032	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.065	16.802	0.096	0.096	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.835	14.964	0.361	0.361	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.014	17.361	0.024	0.024	0.000	0.000	0.000	0.000
29	A	337	PHE	0	-0.002	12.091	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.014	13.691	0.079	0.079	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.781	8.748	0.595	0.595	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.027	9.082	0.223	0.223	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.007	9.915	0.021	0.021	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.033	6.790	-0.281	-0.281	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.078	1.903	0.234	-2.584	6.838	-1.087	-2.933	0.009
36	A	344	GLY	0	0.031	5.560	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.028	6.768	-0.808	-0.808	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.025	2.299	-5.664	-3.021	3.992	-1.877	-4.758	0.010
39	A	347	THR	0	0.023	1.684	-19.469	-27.587	19.277	-6.410	-4.750	-0.060
40	A	348	ASN	0	0.047	4.206	-0.922	-0.712	-0.001	-0.027	-0.182	0.000
41	A	349	LEU	0	-0.039	2.591	-0.386	1.353	0.467	-0.485	-1.721	-0.001
42	A	350	ALA	0	0.011	2.535	-2.340	0.165	1.457	-1.184	-2.778	-0.003
43	A	351	ASP	-1	-0.843	3.820	-0.755	-0.301	0.027	-0.082	-0.399	0.000
44	A	352	ARG	1	0.865	7.254	4.509	4.509	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.788	1.677	-41.844	-42.325	15.551	-9.284	-5.786	-0.107
46	A	354	LEU	0	0.058	6.094	1.098	1.098	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.011	8.431	0.610	0.610	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.022	8.786	0.580	0.580	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.012	7.247	0.420	0.420	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.036	10.170	0.319	0.319	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.115	13.367	0.301	0.301	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.001	11.744	0.084	0.084	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.060	13.654	0.117	0.117	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.908	15.391	0.654	0.654	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.853	13.853	0.815	0.815	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.003	15.770	0.044	0.044	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.013	18.857	0.025	0.025	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.002	22.551	0.024	0.024	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.007	17.905	0.016	0.016	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.013	21.261	0.001	0.001	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.942	23.287	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.033	21.789	0.018	0.018	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.007	25.310	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.020	22.952	0.001	0.001	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.035	22.709	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.789	22.762	0.014	0.014	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.096	19.707	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	376	VAL	0	-0.014	18.350	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.031	17.726	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.059	17.104	0.065	0.065	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.028	12.725	0.028	0.028	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.873	12.918	0.085	0.085	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.113	12.842	0.147	0.147	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.008	11.947	0.145	0.145	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.042	6.005	0.132	0.132	0.000	0.000	0.000	0.000
76	A	384	LEU	0	0.037	2.462	-1.833	-0.301	0.857	-0.538	-1.851	0.002
77	A	385	GLU	-1	-0.821	5.180	0.521	0.699	-0.001	-0.007	-0.171	0.000
78	A	386	ILE	0	-0.036	6.519	0.026	0.026	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.021	2.665	-3.319	-0.252	1.746	-1.249	-3.564	0.011
80	A	388	MET	0	-0.030	2.257	-1.863	0.764	2.480	-1.444	-3.664	-0.011
81	A	389	ILE	0	-0.019	3.621	0.500	0.555	0.002	0.063	-0.119	0.000
82	A	390	GLY	0	0.050	5.597	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.011	2.526	-3.085	-0.658	1.366	-1.053	-2.740	0.011
84	A	392	VAL	0	0.000	4.453	-0.783	-0.694	0.000	-0.026	-0.063	0.000
85	A	393	TRP	0	0.001	7.392	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.823	2.247	-6.097	-4.379	1.598	-1.356	-1.960	0.019
87	A	395	SER	0	-0.048	7.549	-0.171	-0.171	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.030	10.264	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.892	13.089	0.228	0.228	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.056	12.841	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.023	14.036	0.145	0.145	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.032	14.730	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.933	12.817	-0.349	-0.349	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.021	6.822	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.001	7.975	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	404	PHE	0	-0.005	3.037	-3.772	-0.387	1.206	-0.954	-3.637	0.015
97	A	405	ALA	0	0.037	4.581	-2.301	-2.123	-0.001	-0.008	-0.169	0.000
98	A	406	PRO	0	-0.004	7.309	0.646	0.646	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.008	10.428	0.002	0.002	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.025	6.043	0.087	0.087	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.004	8.505	0.115	0.115	0.000	0.000	0.000	0.000
102	A	410	LEU	0	0.006	7.514	0.000	0.000	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.863	11.521	0.879	0.879	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.904	12.222	-0.945	-0.945	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.092	12.449	0.102	0.102	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.091	11.408	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.023	8.545	0.111	0.111	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.882	8.740	-0.760	-0.760	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.053	10.345	-0.198	-0.198	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.018	4.989	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.927	7.934	0.483	0.483	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.019	6.793	-0.386	-0.386	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.017	2.785	-3.233	-0.887	1.490	-0.881	-2.955	0.010
114	A	422	VAL	0	-0.003	5.046	1.061	1.149	-0.001	-0.001	-0.087	0.000
115	A	423	GLU	-1	-0.881	8.234	1.232	1.232	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.019	2.753	-2.461	-0.638	0.710	-0.805	-1.728	0.009
117	A	425	PHE	0	0.025	6.278	-0.131	-0.131	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.795	7.725	1.038	1.038	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.061	7.047	-0.332	-0.332	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.071	3.844	-0.760	-0.347	0.004	-0.090	-0.328	0.000
121	A	429	LEU	0	0.009	8.404	-0.371	-0.371	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.017	11.422	-0.250	-0.250	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.014	9.742	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.033	9.943	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.054	11.614	-0.184	-0.184	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.904	14.757	-0.600	-0.600	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.008	10.362	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.960	14.667	-0.661	-0.661	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.089	17.014	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.094	18.466	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.049	19.395	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.034	13.853	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.001	17.675	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.069	15.671	0.020	0.020	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.888	16.282	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.738	17.867	0.175	0.175	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.018	9.042	0.056	0.056	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.027	13.641	0.021	0.021	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.035	15.023	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.006	13.454	0.018	0.018	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.842	9.384	0.504	0.504	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.011	12.507	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.021	15.601	0.004	0.004	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.005	10.366	0.012	0.012	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.015	13.601	0.017	0.017	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.008	14.614	0.006	0.006	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.054	17.196	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.080	13.611	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.064	16.479	0.046	0.046	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.008	18.481	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.110	19.893	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.019	18.770	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.046	21.912	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.003	23.933	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.038	27.263	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.038	30.189	0.003	0.003	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.043	33.084	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.032	34.362	0.003	0.003	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.966	31.152	0.044	0.044	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.073	28.895	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.015	29.781	0.009	0.009	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.940	31.155	0.001	0.001	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.841	26.595	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.894	26.326	-0.117	-0.117	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.884	26.966	0.047	0.047	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.007	26.594	0.012	0.012	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.027	21.955	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.047	23.968	0.014	0.014	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.951	26.176	0.003	0.003	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.038	22.342	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.020	19.393	0.001	0.001	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.863	23.097	0.094	0.094	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.878	25.501	0.016	0.016	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.000	19.219	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.025	22.554	0.020	0.020	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.926	24.047	0.045	0.045	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.095	23.107	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.041	19.221	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.001	23.021	0.006	0.006	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.029	26.490	0.004	0.004	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.053	21.418	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.034	22.232	0.003	0.003	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.015	26.501	0.001	0.001	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.962	28.130	0.031	0.031	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.059	26.477	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.007	28.616	0.005	0.005	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.041	26.366	0.009	0.009	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.018	30.751	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.102	31.610	0.007	0.007	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.041	31.780	0.005	0.005	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.040	29.366	0.006	0.006	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.021	27.528	0.013	0.013	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.043	26.637	0.016	0.016	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.029	26.646	0.017	0.017	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.766	20.396	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.043	22.142	0.028	0.028	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.005	21.691	0.027	0.027	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.046	20.920	0.037	0.037	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.002	17.331	0.054	0.054	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.036	16.875	0.055	0.055	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.027	18.052	0.037	0.037	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.042	13.417	0.065	0.065	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.024	12.842	0.117	0.117	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.005	13.812	0.060	0.060	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.049	10.872	0.077	0.077	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.017	8.395	0.210	0.210	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.978	8.851	-0.444	-0.444	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.068	9.616	0.070	0.070	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.035	6.026	0.260	0.260	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.067	5.295	0.901	0.901	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.005	6.201	0.321	0.321	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.900	6.608	-1.371	-1.371	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.030	2.737	-1.000	0.069	1.103	-1.036	-1.136	0.008
214	A	522	MET	0	0.043	3.497	-0.337	-0.312	0.032	0.522	-0.579	0.000
215	A	523	GLU	-1	-0.921	6.262	0.386	0.386	0.000	0.000	0.000	0.000
216	A	524	HIS	0	-0.054	1.860	-20.642	-23.585	13.177	-5.182	-5.052	-0.051
217	A	525	LEU	0	0.056	3.159	-2.610	-0.653	0.395	-0.407	-1.945	0.003
218	A	526	TYR	0	0.064	5.066	-0.218	-0.153	-0.001	-0.002	-0.062	0.000
219	A	527	SER	0	-0.071	6.616	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.030	5.229	0.055	0.055	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.944	8.103	-0.361	-0.361	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.081	10.360	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.884	10.452	-0.384	-0.384	0.000	0.000	0.000	0.000
224	A	532	ASN	0	0.002	12.857	0.009	0.009	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.013	8.545	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.040	6.600	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.028	9.969	0.020	0.020	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.018	7.117	-0.132	-0.132	0.000	0.000	0.000	0.000
229	A	537	SER	0	-0.006	9.746	0.124	0.124	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.837	11.608	-0.238	-0.238	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.016	11.703	0.091	0.091	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.014	5.953	0.076	0.076	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.077	10.344	0.351	0.351	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.973	12.761	-0.178	-0.178	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.091	11.029	0.004	0.004	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.984	8.125	0.790	0.790	0.000	0.000	0.000	0.000
238	A	562	HOH	0	-0.034	2.627	-1.108	-0.169	0.765	-0.735	-0.970	0.005

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Interactive mode: IFIE and PIEDA for fragment #237(A:1:KN2)