FMO DATABASE

FMODB ID: VP2RP

Calculation Name: 2QZO-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-[1-allyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol

ligand 3-letter code: KN1

PDB ID: 2QZO

Chain ID: B

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	KN1=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3139758.206253
FMO2-HF: Nuclear repulsion	3041409.707577
FMO2-HF: Total energy	-98348.498676
FMO2-MP2: Total energy	-98625.382744

3D Structure

Snapshot

Ligand structure

KN1

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.
-118.428	-91.088	76.869	-42.228	-61.980	0.041

Interactive mode: IFIE and PIEDA for fragment #237(B:1:KN1)

Summations of interaction energy for fragment #237(B:1:KN1)

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.
-118.428	-91.088	76.869	-42.228	-61.98	-0.041

Interaction energy analysis for fragmet #237(B:1:KN1)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / 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	B	309	SER	1	0.849	30.317	0.084	0.084	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.102	25.104	0.004	0.004	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.016	29.122	0.013	0.013	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.093	26.389	-0.011	-0.011	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.854	25.359	-0.048	-0.048	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.011	25.544	-0.011	-0.011	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.010	21.813	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.022	20.826	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.023	20.533	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.032	21.052	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.014	16.869	-0.050	-0.050	0.000	0.000	0.000	0.000
12	B	320	LEU	0	0.001	16.220	-0.045	-0.045	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.886	16.434	-0.461	-0.461	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.075	15.714	-0.067	-0.067	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.801	11.239	-0.551	-0.551	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.044	8.242	-0.045	-0.045	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.000	9.781	0.144	0.144	0.000	0.000	0.000	0.000
18	B	326	ILE	0	-0.002	6.959	-0.427	-0.427	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.031	5.823	0.445	0.445	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.009	6.890	0.090	0.090	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.001	7.095	-0.505	-0.505	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.864	8.200	-1.391	-1.391	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.064	10.681	0.261	0.261	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.769	12.237	-0.370	-0.370	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.051	15.913	0.088	0.088	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.098	17.962	0.070	0.070	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.862	16.311	0.179	0.179	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.015	17.050	0.015	0.015	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.014	11.394	-0.031	-0.031	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.008	13.399	0.011	0.011	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.798	9.006	0.820	0.820	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.053	9.355	0.062	0.062	0.000	0.000	0.000	0.000
33	B	341	SER	0	0.010	10.170	-0.145	-0.145	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.021	6.561	-0.184	-0.184	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.049	2.710	-1.375	0.594	0.509	-0.716	-1.762	0.007
36	B	344	GLY	0	0.008	5.630	-0.769	-0.769	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.028	7.363	-0.645	-0.645	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.014	3.001	-5.723	-1.460	1.179	-1.112	-4.330	0.010
39	B	347	THR	0	0.012	2.662	-9.567	-5.742	0.827	-1.753	-2.899	-0.015
40	B	348	ASN	0	0.043	3.699	-0.541	-0.436	0.007	0.028	-0.140	0.000
41	B	349	LEU	0	-0.041	2.497	-0.744	1.014	0.765	-0.605	-1.919	0.003
42	B	350	ALA	0	0.009	2.171	-2.658	-1.168	1.194	-0.815	-1.869	-0.003
43	B	351	ASP	-1	-0.852	3.927	-1.514	-1.276	0.009	-0.088	-0.159	0.000
44	B	352	ARG	1	0.870	6.897	4.086	4.086	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.764	1.424	-51.914	-66.396	41.473	-21.721	-5.270	-0.143
46	B	354	LEU	0	0.022	5.824	1.294	1.294	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.006	8.438	0.646	0.646	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.020	8.320	0.589	0.589	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.022	6.870	0.497	0.497	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.064	9.697	0.395	0.395	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.082	12.948	0.280	0.280	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.019	11.421	0.136	0.136	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.044	13.351	0.148	0.148	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.910	14.997	0.830	0.830	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.823	16.801	0.599	0.599	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.013	15.623	0.054	0.054	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.036	18.536	0.012	0.012	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.031	22.036	0.025	0.025	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.025	17.393	0.006	0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.032	21.149	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.931	23.098	-0.185	-0.185	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.042	21.468	0.017	0.017	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.042	24.941	-0.038	-0.038	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.035	21.978	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.012	21.653	-0.038	-0.038	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.821	21.317	-0.124	-0.124	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.067	19.245	-0.044	-0.044	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.007	16.808	-0.037	-0.037	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.032	16.443	-0.034	-0.034	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.050	16.801	0.065	0.065	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.018	12.376	0.054	0.054	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.889	12.329	-0.320	-0.320	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.135	12.036	0.163	0.163	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.014	11.824	0.223	0.223	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.041	3.811	-0.350	0.265	0.010	-0.114	-0.510	0.001
76	B	384	LEU	0	0.026	3.139	-2.686	0.129	0.463	-0.660	-2.618	0.003
77	B	385	GLU	-1	-0.825	5.251	2.034	2.141	-0.001	-0.006	-0.099	0.000
78	B	386	ILE	0	-0.019	6.802	-0.072	-0.072	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.022	2.643	-3.663	-0.763	3.414	-1.441	-4.872	0.011
80	B	388	MET	0	-0.047	2.280	-7.699	-3.267	3.267	-2.345	-5.354	-0.013
81	B	389	ILE	0	-0.004	3.278	-0.641	-0.499	0.014	0.145	-0.300	0.001
82	B	390	GLY	0	0.024	5.165	-0.152	-0.152	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.018	2.109	-2.848	-0.712	3.358	-1.636	-3.859	0.008
84	B	392	VAL	0	-0.013	4.000	0.250	0.501	0.003	-0.060	-0.195	0.000
85	B	393	TRP	0	0.026	6.905	0.071	0.071	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.785	1.977	-10.148	-10.437	5.090	-2.003	-2.797	0.026
87	B	395	SER	0	-0.049	7.029	0.058	0.058	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.011	9.669	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.917	12.668	0.330	0.330	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.047	12.209	-0.019	-0.019	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.014	13.006	0.131	0.131	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.045	12.291	-0.037	-0.037	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.894	9.987	-0.629	-0.629	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.009	3.895	-0.293	-0.055	0.001	-0.024	-0.215	0.000
95	B	403	LEU	0	-0.005	7.624	0.028	0.028	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.007	2.646	-7.721	-2.466	1.773	-1.651	-5.377	0.020
97	B	405	ALA	0	0.067	4.436	-1.538	-1.391	0.000	-0.021	-0.125	0.000
98	B	406	PRO	0	0.001	7.093	0.433	0.433	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.033	10.188	0.043	0.043	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.018	6.417	-0.037	-0.037	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.014	8.904	0.426	0.426	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.024	5.806	-0.179	-0.179	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.819	8.718	0.971	0.971	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.846	7.606	-1.113	-1.113	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.068	8.656	0.100	0.100	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.025	8.934	0.020	0.020	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.040	5.498	0.010	0.010	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.907	6.054	-0.848	-0.848	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.056	8.826	-0.140	-0.140	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.021	5.268	-0.147	-0.147	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.937	7.810	1.051	1.051	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.001	7.981	0.103	0.103	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.001	2.546	-1.874	-0.526	2.733	-0.876	-3.204	0.003
114	B	422	VAL	0	-0.031	4.597	0.342	0.468	0.000	-0.005	-0.121	0.000
115	B	423	GLU	-1	-0.882	6.640	1.574	1.574	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.042	2.698	-1.825	-0.158	0.686	-0.616	-1.737	0.004
117	B	425	PHE	0	-0.011	3.034	-0.816	-0.035	0.055	-0.137	-0.699	0.000
118	B	426	ASP	-1	-0.725	4.401	1.071	1.139	0.001	-0.014	-0.055	0.000
119	B	427	MET	0	-0.032	6.962	-0.305	-0.305	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.050	2.511	-1.506	-0.591	1.025	-0.331	-1.609	-0.001
121	B	429	LEU	0	-0.025	6.451	-0.405	-0.405	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.017	8.735	-0.244	-0.244	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.013	8.935	-0.200	-0.200	0.000	0.000	0.000	0.000
124	B	432	SER	0	-0.007	8.954	-0.169	-0.169	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.017	10.708	-0.164	-0.164	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.938	13.886	-0.617	-0.617	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.073	10.003	-0.068	-0.068	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.899	13.875	-0.667	-0.667	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.084	16.307	-0.041	-0.041	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.080	17.662	-0.022	-0.022	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.035	18.882	-0.033	-0.033	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.049	13.204	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.023	16.802	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.055	15.169	0.014	0.014	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.877	15.926	-0.028	-0.028	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.787	17.480	0.189	0.189	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.002	8.654	0.033	0.033	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.021	13.283	0.014	0.014	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.047	14.625	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.003	13.605	0.009	0.009	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.843	8.805	0.466	0.466	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.028	12.144	-0.040	-0.040	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.017	15.293	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.036	10.025	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.008	13.513	0.011	0.011	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.008	14.571	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.036	17.194	-0.022	-0.022	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.090	13.401	-0.023	-0.023	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.065	16.468	0.042	0.042	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.008	18.680	-0.033	-0.033	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.086	20.845	-0.027	-0.027	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.019	19.143	-0.020	-0.020	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.071	21.811	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.064	24.819	0.016	0.016	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.008	27.385	-0.021	-0.021	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.023	30.608	0.002	0.002	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.005	32.716	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.072	33.935	0.004	0.004	0.000	0.000	0.000	0.000
159	B	467	LYS	1	1.015	31.180	0.119	0.119	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.019	29.325	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.047	30.289	0.017	0.017	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.938	31.474	-0.046	-0.046	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.830	27.274	-0.133	-0.133	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.809	26.209	-0.039	-0.039	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.938	27.297	0.026	0.026	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.034	25.402	0.021	0.021	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.021	22.411	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.007	24.350	0.013	0.013	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.967	26.258	0.025	0.025	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.057	22.401	0.001	0.001	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.014	19.644	0.005	0.005	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.895	23.125	0.087	0.087	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.881	25.340	0.028	0.028	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.000	18.968	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.002	22.599	0.024	0.024	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.911	24.046	0.043	0.043	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.080	22.621	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.009	18.878	0.002	0.002	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.003	22.946	0.008	0.008	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.050	26.440	0.007	0.007	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.016	21.097	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.031	21.880	0.007	0.007	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.012	26.103	0.002	0.002	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.925	26.745	0.005	0.005	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.039	25.850	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.007	27.978	0.007	0.007	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.043	25.603	0.008	0.008	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.043	30.034	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.060	31.095	0.008	0.008	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.011	31.335	0.007	0.007	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.024	28.539	0.007	0.007	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.001	26.981	0.015	0.015	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.056	26.093	0.004	0.004	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.068	25.989	0.022	0.022	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.782	20.008	-0.205	-0.205	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.046	21.457	0.027	0.027	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.020	21.158	0.026	0.026	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.057	20.132	0.045	0.045	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.024	16.387	0.059	0.059	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.033	16.236	0.057	0.057	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.045	17.310	0.051	0.051	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.015	12.214	0.074	0.074	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.045	12.540	0.149	0.149	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.024	13.132	0.123	0.123	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.034	12.095	0.050	0.050	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.030	7.610	0.238	0.238	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.961	9.048	-0.324	-0.324	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.061	10.210	0.078	0.078	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.006	5.739	0.176	0.176	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.082	5.649	0.852	0.852	0.000	0.000	0.000	0.000
211	B	519	ASN	0	-0.009	5.953	0.180	0.180	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.952	6.817	-1.490	-1.490	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.008	2.731	-1.096	0.044	1.063	-0.978	-1.225	0.007
214	B	522	MET	0	0.036	3.110	0.204	0.209	0.223	0.992	-1.221	0.000
215	B	523	GLU	-1	-0.964	5.475	0.895	0.979	-0.001	-0.002	-0.082	0.000
216	B	524	HIS	0	-0.039	2.372	-2.645	-1.081	2.144	-1.439	-2.270	0.018
217	B	525	LEU	0	-0.008	2.067	-3.269	-1.285	1.956	-0.949	-2.991	0.004
218	B	526	TYR	0	0.075	3.740	-1.079	-0.825	0.020	-0.082	-0.193	0.001
219	B	527	SER	0	0.003	7.091	-0.341	-0.341	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.019	4.817	-0.407	-0.256	-0.001	-0.003	-0.147	0.000
221	B	529	LYS	1	0.963	7.372	-0.018	-0.018	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.112	9.229	-0.055	-0.055	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.883	10.227	-0.830	-0.830	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.082	12.238	-0.056	-0.056	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.002	9.028	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.016	6.133	0.006	0.006	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.049	9.514	0.021	0.021	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.001	5.700	-0.244	-0.244	0.000	0.000	0.000	0.000
229	B	537	SER	0	-0.015	8.069	0.299	0.299	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.858	10.048	-0.899	-0.899	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.010	9.842	0.071	0.071	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.026	4.266	-0.243	-0.104	0.000	-0.019	-0.119	0.000
233	B	541	LEU	0	-0.096	7.758	0.256	0.256	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.955	10.396	-0.572	-0.572	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.090	8.096	0.141	0.141	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.989	6.530	0.186	0.186	0.000	0.000	0.000	0.000
238	B	565	HOH	0	0.001	2.228	-0.403	-1.204	3.610	-1.171	-1.638	0.007

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #237(B:1:KN1)