FMO DATABASE

FMODB ID: P9YM2

Calculation Name: 2QZO-B-Xray1

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: 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
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3142852.166247
FMO2-HF: Nuclear repulsion	3044350.091144
FMO2-HF: Total energy	-98502.075102
FMO2-MP2: Total energy	-98779.46596

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.
-119.249	-89.258	65.521	-36.130	-59.378	0.046

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.
-119.249	-89.258	65.521	-36.13	-59.378	-0.046

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 : -0.047 / q_NPA : -0.089

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	0.848	0.899	30.295	-0.080	-0.080	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.102	0.072	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.017	0.000	29.122	0.018	0.018	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.093	0.046	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.855	-0.926	25.359	0.244	0.244	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.008	-0.014	25.544	0.002	0.002	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.009	0.018	21.813	-0.030	-0.030	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.021	0.006	20.829	0.003	0.003	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.020	-0.015	20.533	0.003	0.003	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.031	-0.006	21.020	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.022	-0.021	16.869	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	320	LEU	0	0.006	-0.004	16.195	0.000	0.000	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.888	-0.928	16.408	-0.135	-0.135	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.078	-0.028	15.685	-0.087	-0.087	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.802	-0.878	11.239	0.489	0.489	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.045	-0.011	8.219	-0.119	-0.119	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.000	-0.003	9.782	0.217	0.217	0.000	0.000	0.000	0.000
18	B	326	ILE	0	-0.005	-0.007	6.972	-0.357	-0.357	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.025	-0.001	5.865	0.343	0.343	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.006	-0.003	6.933	0.248	0.248	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.004	-0.002	7.098	-0.609	-0.609	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.867	-0.938	8.201	-1.475	-1.475	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.065	-0.041	10.706	0.233	0.233	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.773	-0.863	12.240	-0.524	-0.524	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.051	-0.032	15.916	0.064	0.064	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.097	-0.066	17.966	0.077	0.077	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.903	0.966	16.942	0.535	0.535	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.002	0.002	17.044	0.015	0.015	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.000	-0.015	11.373	-0.065	-0.065	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.007	0.001	13.281	0.012	0.012	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.782	-0.906	9.004	-0.303	-0.303	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.054	0.021	9.355	-0.132	-0.132	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.008	-0.014	10.167	-0.227	-0.227	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.022	0.005	6.558	-0.148	-0.148	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.057	0.022	2.708	-1.567	0.381	0.497	-0.685	-1.760	0.006
36	B	344	GLY	0	0.007	0.007	5.627	-1.055	-1.055	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.030	-0.007	7.359	-0.590	-0.590	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.013	0.001	2.992	-5.454	-1.173	1.182	-1.104	-4.359	0.010
39	B	347	THR	0	0.006	-0.005	2.650	-9.557	-5.724	0.832	-1.765	-2.899	-0.015
40	B	348	ASN	0	0.025	0.017	3.695	-0.182	-0.067	0.007	0.027	-0.150	0.000
41	B	349	LEU	0	-0.046	-0.012	2.495	-0.600	1.166	0.737	-0.601	-1.902	0.003
42	B	350	ALA	0	0.008	-0.007	2.172	-2.430	-0.953	1.184	-0.822	-1.839	-0.003
43	B	351	ASP	-1	-0.894	-0.948	3.930	-1.942	-1.704	0.009	-0.091	-0.156	0.000
44	B	352	ARG	1	0.868	0.919	6.894	4.321	4.321	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.822	-0.879	1.461	-48.524	-61.738	36.730	-17.960	-5.556	-0.132
46	B	354	LEU	0	0.020	0.020	5.838	1.470	1.470	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.005	0.007	8.434	0.727	0.727	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.020	-0.025	8.321	0.670	0.670	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.023	0.007	6.840	0.546	0.546	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.062	0.036	9.674	0.436	0.436	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.082	-0.045	12.921	0.275	0.275	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.022	0.010	11.393	0.160	0.160	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.043	0.019	13.332	0.155	0.155	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.912	0.948	14.962	0.738	0.738	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.828	0.903	16.779	0.287	0.287	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.019	0.018	15.588	0.074	0.074	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.035	-0.030	18.495	-0.028	-0.028	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.027	0.012	22.004	0.040	0.040	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.023	0.010	17.364	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.029	-0.034	21.109	-0.035	-0.035	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.934	-0.963	23.065	-0.072	-0.072	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.051	0.004	21.432	0.008	0.008	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.007	-0.006	24.909	-0.054	-0.054	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.026	-0.007	21.962	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.010	0.004	21.656	-0.049	-0.049	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.833	-0.923	21.319	-0.128	-0.128	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.047	-0.030	19.214	-0.042	-0.042	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.007	-0.001	16.805	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.022	0.023	16.446	-0.073	-0.073	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.057	-0.026	16.805	0.050	0.050	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.019	-0.022	12.341	0.104	0.104	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.893	-0.949	12.333	-0.613	-0.613	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.112	-0.039	12.040	0.075	0.075	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.008	0.000	11.821	0.213	0.213	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.042	0.018	3.814	-0.188	0.423	0.010	-0.116	-0.505	0.001
76	B	384	LEU	0	0.024	0.016	3.149	-2.340	0.442	0.477	-0.653	-2.606	0.003
77	B	385	GLU	-1	-0.836	-0.920	5.251	3.724	3.825	-0.001	-0.006	-0.094	0.000
78	B	386	ILE	0	-0.019	-0.005	7.030	0.911	0.911	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.016	0.001	2.643	-3.127	-0.218	3.393	-1.475	-4.827	0.012
80	B	388	MET	0	-0.031	-0.001	2.449	-3.680	0.613	2.838	-1.930	-5.200	-0.011
81	B	389	ILE	0	-0.013	-0.014	3.849	-1.677	-1.368	0.012	-0.004	-0.316	0.001
82	B	390	GLY	0	0.017	0.012	5.168	-0.658	-0.658	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.011	0.006	2.110	-3.817	-1.566	2.499	-1.280	-3.470	0.013
84	B	392	VAL	0	-0.012	0.021	4.004	-2.016	-1.757	0.003	-0.056	-0.206	0.000
85	B	393	TRP	0	0.024	0.010	7.305	-0.796	-0.796	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.836	0.913	1.963	-13.287	-13.398	5.205	-2.182	-2.911	0.030
87	B	395	SER	0	-0.047	-0.032	7.035	-0.472	-0.472	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.011	0.035	9.674	-0.262	-0.262	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.920	-0.951	12.717	0.963	0.963	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.045	-0.019	12.214	-0.211	-0.211	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.014	0.003	13.008	0.198	0.198	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.044	-0.022	12.291	-0.124	-0.124	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.893	0.944	9.985	-1.185	-1.185	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.011	0.009	3.903	-0.166	0.081	0.001	-0.024	-0.224	0.000
95	B	403	LEU	0	-0.009	-0.013	7.624	-0.421	-0.421	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.010	-0.003	2.648	-6.188	-1.057	1.827	-1.587	-5.371	0.018
97	B	405	ALA	0	0.066	0.032	4.436	-1.589	-1.440	0.000	-0.021	-0.127	0.000
98	B	406	PRO	0	0.000	0.005	7.129	0.392	0.392	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.033	-0.016	10.187	0.066	0.066	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.017	-0.012	6.424	-0.185	-0.185	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.013	0.026	8.904	0.676	0.676	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.023	-0.007	5.805	-0.382	-0.382	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.817	-0.921	8.715	1.307	1.307	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.847	0.849	7.608	-1.225	-1.225	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.068	-0.042	8.658	-0.058	-0.058	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.025	0.020	8.932	0.024	0.024	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.039	0.024	5.501	-0.122	-0.122	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.906	0.947	6.053	-0.789	-0.789	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.079	-0.012	8.823	-0.142	-0.142	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.010	0.003	5.295	-0.160	-0.160	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.932	-0.951	7.813	0.262	0.262	0.000	0.000	0.000	0.000
112	B	420	GLY	0	-0.007	-0.019	7.981	-0.081	-0.081	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.009	0.017	2.550	-2.286	-0.905	2.717	-0.887	-3.210	0.003
114	B	422	VAL	0	-0.023	-0.028	4.605	0.494	0.618	0.000	-0.004	-0.120	0.000
115	B	423	GLU	-1	-0.879	-0.932	6.646	1.389	1.389	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.016	-0.006	2.706	-1.607	0.061	0.688	-0.621	-1.735	0.004
117	B	425	PHE	0	-0.006	-0.005	3.033	-0.254	0.536	0.055	-0.137	-0.708	0.000
118	B	426	ASP	-1	-0.725	-0.832	4.398	1.609	1.675	0.001	-0.014	-0.053	0.000
119	B	427	MET	0	-0.030	0.009	6.962	-0.084	-0.084	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.054	0.024	2.512	-1.193	-0.267	1.034	-0.330	-1.630	-0.001
121	B	429	LEU	0	-0.023	0.002	6.450	-0.152	-0.152	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.017	-0.007	8.734	-0.235	-0.235	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.012	-0.016	9.567	-0.336	-0.336	0.000	0.000	0.000	0.000
124	B	432	SER	0	-0.009	-0.010	9.797	-0.312	-0.312	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.017	-0.026	11.582	-0.369	-0.369	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.938	0.979	14.156	-1.323	-1.323	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.072	0.009	10.337	-0.211	-0.211	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.901	0.945	13.927	-1.678	-1.678	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.083	-0.049	16.701	-0.135	-0.135	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.083	-0.024	18.143	-0.074	-0.074	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.035	0.019	18.994	-0.034	-0.034	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.049	-0.008	13.201	-0.079	-0.079	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.019	0.003	16.804	-0.027	-0.027	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.057	0.019	15.172	0.085	0.085	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.880	-0.953	15.928	0.545	0.545	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.788	-0.886	17.479	0.774	0.774	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.002	0.000	8.650	0.069	0.069	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.017	0.004	13.281	0.071	0.071	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.046	-0.014	14.625	-0.091	-0.091	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.000	-0.004	13.602	-0.033	-0.033	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.845	0.919	8.805	-0.744	-0.744	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.031	-0.003	12.140	-0.091	-0.091	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.011	0.000	15.289	-0.076	-0.076	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.035	-0.015	10.227	-0.067	-0.067	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.007	0.010	13.507	-0.084	-0.084	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.007	0.002	14.564	-0.102	-0.102	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.028	0.009	17.320	-0.116	-0.116	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.082	-0.069	13.447	-0.060	-0.060	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.063	0.011	16.500	-0.021	-0.021	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.002	0.022	18.680	-0.063	-0.063	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.070	-0.056	20.973	-0.056	-0.056	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.027	-0.009	19.074	-0.016	-0.016	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.062	0.059	22.108	-0.031	-0.031	0.000	0.000	0.000	0.000
154	B	462	LEU	0	-0.004	-0.002	24.631	0.018	0.018	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.018	0.003	26.888	-0.035	-0.035	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.004	-0.002	28.615	0.006	0.006	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.009	-0.008	30.579	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.009	0.015	33.968	0.009	0.009	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.877	0.934	30.752	0.098	0.098	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.026	-0.033	35.149	0.013	0.013	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.001	-0.016	27.575	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.843	-0.893	30.859	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.795	-0.902	27.131	-0.058	-0.058	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.849	0.919	26.200	-0.045	-0.045	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.935	-0.960	27.289	0.139	0.139	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.039	-0.008	25.410	0.037	0.037	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.043	0.018	22.406	0.020	0.020	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.009	-0.001	24.343	0.053	0.053	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.964	0.978	26.251	-0.079	-0.079	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.053	-0.018	22.395	0.016	0.016	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.017	-0.003	19.641	0.038	0.038	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.901	-0.946	23.119	0.312	0.312	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.881	0.951	25.337	-0.171	-0.171	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.001	0.007	18.963	0.012	0.012	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.004	0.010	22.595	0.061	0.061	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.911	-0.962	24.041	0.278	0.278	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.078	-0.052	22.603	-0.016	-0.016	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.010	0.003	18.874	0.011	0.011	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.003	0.004	22.943	0.011	0.011	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.052	-0.024	26.437	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.014	-0.014	21.101	-0.018	-0.018	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.032	-0.008	21.916	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.014	-0.010	26.101	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.928	0.968	26.748	-0.313	-0.313	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.038	-0.011	25.848	-0.015	-0.015	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.006	0.005	27.978	0.006	0.006	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.048	-0.011	25.762	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.039	0.004	30.044	-0.023	-0.023	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.065	0.012	31.262	0.022	0.022	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.007	0.009	31.601	0.015	0.015	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.015	-0.009	28.843	0.022	0.022	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.011	0.009	27.226	0.039	0.039	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.064	0.033	26.369	0.017	0.017	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.068	-0.038	26.525	0.010	0.010	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.779	0.868	20.020	-0.742	-0.742	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.049	0.028	21.923	0.074	0.074	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.024	0.014	21.650	0.057	0.057	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.058	-0.039	20.901	0.092	0.092	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.025	0.005	16.701	0.107	0.107	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.033	0.013	16.895	0.134	0.134	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.045	-0.023	17.834	0.046	0.046	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.015	0.002	12.892	0.053	0.053	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.046	0.019	13.018	0.261	0.261	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.025	0.002	13.472	0.082	0.082	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.034	-0.029	12.096	-0.059	-0.059	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.031	0.012	7.975	0.191	0.191	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.958	1.003	9.050	-0.583	-0.583	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.059	-0.024	10.210	-0.195	-0.195	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.006	-0.010	5.741	-0.024	-0.024	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.078	0.038	5.652	0.082	0.082	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.002	0.001	5.953	-0.293	-0.293	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.950	0.971	6.819	-1.132	-1.132	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.005	-0.004	2.733	-1.478	-0.298	1.056	-0.989	-1.246	0.007
214	B	522	MET	0	0.035	0.020	3.110	-0.717	-0.733	0.221	1.000	-1.206	0.000
215	B	523	GLU	-1	-0.965	-0.977	5.475	-0.006	0.073	-0.001	-0.002	-0.077	0.000
216	B	524	HIS	0	-0.042	-0.022	3.337	-2.022	-0.181	0.379	-0.736	-1.484	0.000
217	B	525	LEU	0	0.013	0.006	2.073	-3.408	-1.363	1.911	-0.971	-2.986	0.004
218	B	526	TYR	0	0.058	0.023	3.740	-0.568	-0.317	0.019	-0.081	-0.189	0.001
219	B	527	SER	0	-0.026	-0.013	7.077	-0.038	-0.038	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.016	-0.023	4.817	-0.098	0.057	-0.001	-0.003	-0.151	0.000
221	B	529	LYS	1	0.951	0.997	7.372	1.200	1.200	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.112	-0.061	9.228	0.098	0.098	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.920	0.985	10.227	0.421	0.421	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.060	-0.027	12.378	0.063	0.063	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.002	0.007	9.028	0.045	0.045	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.014	-0.017	6.130	0.068	0.068	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.057	-0.009	9.512	0.001	0.001	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.011	-0.006	5.710	-0.346	-0.346	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.048	0.017	7.542	0.346	0.346	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.878	-0.945	9.861	-1.498	-1.498	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.027	0.022	9.843	0.071	0.071	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.020	-0.024	4.234	-0.280	-0.154	0.000	-0.020	-0.105	0.000
233	B	541	LEU	0	-0.092	-0.050	7.761	0.127	0.127	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.954	-0.959	10.399	-0.935	-0.935	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.089	-0.041	8.099	0.213	0.213	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.989	-0.992	6.523	-0.717	-0.717	0.000	0.000	0.000	0.000

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