FMO DATABASE

FMODB ID: XMM9Z

Calculation Name: 2QZO-A-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: 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
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3126686.90055
FMO2-HF: Nuclear repulsion	3028185.307357
FMO2-HF: Total energy	-98501.593193
FMO2-MP2: Total energy	-98778.930232

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.
-117.896	-113.318	109.558	-53.556	-60.584	0.072

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

Summations of interaction energy for fragment #237(A: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.
-117.896	-113.318	109.558	-53.556	-60.584	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.121

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	0.859	0.900	30.239	-0.084	-0.084	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.090	0.066	25.084	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.036	0.017	29.252	0.017	0.017	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.085	0.044	26.607	0.001	0.001	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.799	-0.898	25.533	0.279	0.279	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.006	-0.012	25.666	0.000	0.000	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.009	0.011	22.003	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.034	0.005	20.932	0.003	0.003	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.021	-0.014	20.717	0.011	0.011	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.004	0.013	21.145	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.049	-0.028	17.115	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	320	LEU	0	0.009	-0.004	16.337	0.008	0.008	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.920	-0.956	16.693	0.062	0.062	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.119	-0.060	15.774	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.784	-0.872	11.479	0.644	0.644	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.042	-0.006	8.324	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.002	-0.001	9.911	0.244	0.244	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.013	0.004	7.008	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.029	-0.008	5.913	0.188	0.188	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.014	0.000	7.053	0.338	0.338	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.015	0.011	7.344	-0.622	-0.622	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.880	-0.958	8.514	-1.713	-1.713	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.046	-0.024	10.747	0.200	0.200	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.701	-0.877	12.265	-0.297	-0.297	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.009	0.041	16.012	0.052	0.052	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.114	0.006	17.098	0.074	0.074	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.806	0.824	17.159	0.223	0.223	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.037	-0.009	16.643	0.036	0.036	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.030	0.018	16.393	0.060	0.060	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.051	-0.044	11.285	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.901	-0.961	12.366	-0.195	-0.195	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.049	0.031	8.932	0.137	0.137	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.023	0.016	10.150	-0.344	-0.344	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.000	0.005	6.330	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.051	0.026	2.640	-2.031	-0.009	1.831	-1.063	-2.790	0.011
36	A	344	GLY	0	0.037	0.021	5.564	-1.385	-1.385	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.045	-0.015	7.440	-0.549	-0.549	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.033	-0.016	2.667	-4.892	-0.890	0.971	-0.974	-3.999	0.006
39	A	347	THR	0	0.009	-0.008	2.210	-9.390	-6.060	1.582	-1.814	-3.098	-0.015
40	A	348	ASN	0	0.030	0.026	3.799	-0.135	0.021	0.006	-0.010	-0.152	0.000
41	A	349	LEU	0	-0.063	-0.024	2.445	-0.791	1.118	0.926	-0.706	-2.129	0.003
42	A	350	ALA	0	0.023	-0.003	2.210	-2.524	-0.737	1.246	-0.942	-2.092	-0.004
43	A	351	ASP	-1	-0.911	-0.955	3.733	-1.902	-1.700	0.019	-0.071	-0.150	0.000
44	A	352	ARG	1	0.871	0.928	6.833	4.173	4.173	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.836	-0.863	1.316	-46.917	-78.235	68.586	-33.089	-4.179	-0.144
46	A	354	LEU	0	0.039	0.027	5.734	1.432	1.432	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.031	0.018	8.178	0.757	0.757	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.027	-0.018	8.309	0.678	0.678	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.015	0.015	6.888	0.469	0.469	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.049	0.033	9.719	0.390	0.390	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.081	-0.065	13.015	0.336	0.336	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.014	0.011	11.573	0.143	0.143	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.052	0.022	13.557	0.139	0.139	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.878	0.935	15.198	0.756	0.756	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.874	0.942	17.032	0.214	0.214	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.006	0.022	15.806	0.074	0.074	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.033	-0.029	18.661	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.023	0.013	22.298	0.039	0.039	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.025	0.009	17.581	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.018	-0.027	21.318	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.930	-0.955	23.278	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.040	0.002	21.732	0.012	0.012	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.013	0.014	25.385	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.024	-0.005	22.456	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.054	-0.021	22.268	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.843	-0.928	21.717	-0.215	-0.215	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.095	-0.063	19.688	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.004	0.002	17.368	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.031	0.014	16.836	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.043	-0.017	16.936	0.008	0.008	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.007	-0.016	12.396	0.086	0.086	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.888	-0.948	12.474	-0.950	-0.950	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.098	-0.045	12.188	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.005	-0.004	11.867	0.166	0.166	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.045	0.013	4.057	-0.154	0.343	0.004	-0.078	-0.423	0.000
76	A	384	LEU	0	0.012	0.012	3.155	-2.038	0.603	0.414	-0.599	-2.456	0.003
77	A	385	GLU	-1	-0.854	-0.950	5.242	3.519	3.635	-0.001	-0.006	-0.108	0.000
78	A	386	ILE	0	-0.010	-0.009	7.039	0.948	0.948	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.014	0.005	2.628	-3.037	0.060	2.878	-1.460	-4.516	0.009
80	A	388	MET	0	-0.039	-0.010	2.370	-3.684	0.515	2.839	-1.897	-5.140	-0.010
81	A	389	ILE	0	-0.014	-0.007	3.872	-1.454	-1.162	0.011	0.001	-0.304	0.001
82	A	390	GLY	0	0.035	0.018	5.188	-0.579	-0.579	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.007	0.010	2.139	-3.376	-1.245	2.231	-1.146	-3.216	0.011
84	A	392	VAL	0	-0.016	0.009	4.032	-1.971	-1.715	0.002	-0.055	-0.204	0.000
85	A	393	TRP	0	0.013	0.011	7.216	-0.727	-0.727	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.851	0.921	2.024	-14.361	-13.470	3.971	-2.022	-2.841	0.030
87	A	395	SER	0	-0.038	-0.032	7.144	-0.413	-0.413	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.021	0.028	9.770	-0.279	-0.279	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.894	-0.953	12.751	1.138	1.138	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.059	-0.018	12.351	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.006	-0.017	13.375	0.240	0.240	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.046	-0.020	12.367	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.867	0.929	10.209	-1.431	-1.431	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.021	0.012	4.409	-0.149	0.060	0.000	-0.013	-0.196	0.000
95	A	403	LEU	0	-0.030	-0.002	7.702	-0.349	-0.349	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.039	0.003	2.861	-5.422	-0.650	1.000	-1.478	-4.294	0.016
97	A	405	ALA	0	0.050	0.023	4.565	-0.753	-0.651	-0.001	-0.012	-0.090	0.000
98	A	406	PRO	0	-0.013	-0.004	7.298	0.280	0.280	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.009	-0.005	10.508	0.064	0.064	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.036	-0.005	6.860	-0.135	-0.135	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.033	0.019	9.278	0.634	0.634	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.004	0.010	5.821	-0.369	-0.369	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.771	-0.902	8.583	1.753	1.753	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.813	0.850	9.422	-1.579	-1.579	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.039	0.009	10.427	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.024	-0.005	10.170	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.038	0.031	7.637	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.815	0.904	8.230	-0.750	-0.750	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.036	-0.043	9.857	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.033	0.036	10.602	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.832	-0.904	8.233	-0.458	-0.458	0.000	0.000	0.000	0.000
112	A	420	GLY	0	-0.026	0.000	9.416	0.217	0.217	0.000	0.000	0.000	0.000
113	A	421	MET	0	0.005	0.001	2.469	-2.771	-0.685	1.177	-1.200	-2.064	0.013
114	A	422	VAL	0	0.004	-0.002	4.705	0.726	0.813	-0.001	-0.003	-0.084	0.000
115	A	423	GLU	-1	-0.856	-0.930	7.003	1.592	1.592	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.045	0.005	2.418	-1.790	-0.336	1.316	-0.663	-2.108	0.001
117	A	425	PHE	0	0.032	0.007	1.946	0.943	-3.222	10.435	-2.007	-4.263	-0.009
118	A	426	ASP	-1	-0.767	-0.846	4.315	1.883	1.956	0.001	-0.018	-0.056	0.000
119	A	427	MET	0	-0.058	-0.003	6.151	-0.197	-0.197	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.081	0.023	2.111	-0.040	-1.284	4.440	-0.765	-2.431	-0.005
121	A	429	LEU	0	-0.001	0.001	6.093	-0.230	-0.230	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.028	-0.006	8.704	-0.306	-0.306	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	-0.010	9.139	-0.385	-0.385	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.001	-0.005	9.938	-0.387	-0.387	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.015	-0.025	11.628	-0.395	-0.395	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.913	0.964	13.923	-1.387	-1.387	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.062	0.008	10.272	-0.213	-0.213	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.930	0.970	13.982	-1.893	-1.893	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.084	-0.038	16.782	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.081	-0.033	18.304	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.030	0.017	19.085	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.030	-0.005	13.284	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	441	GLN	0	-0.001	-0.003	16.976	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.055	0.022	15.315	0.078	0.078	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.872	-0.951	16.059	0.611	0.611	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.768	-0.869	17.592	0.822	0.822	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.017	-0.016	8.759	0.061	0.061	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.018	0.016	13.332	0.062	0.062	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.045	-0.013	14.726	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.006	-0.011	13.561	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.852	0.920	8.941	-0.826	-0.826	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.031	0.005	12.290	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.028	-0.013	15.455	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.023	-0.006	10.202	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.005	0.007	13.802	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.002	-0.005	14.696	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.039	-0.023	17.229	-0.113	-0.113	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.037	-0.002	14.624	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.024	0.017	16.013	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.074	0.006	17.868	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.016	0.013	20.748	0.024	0.024	0.000	0.000	0.000	0.000
152	A	460	THR	0	0.021	0.010	23.750	0.007	0.007	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.033	-0.005	25.432	0.017	0.017	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.052	0.032	27.342	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.063	-0.009	29.997	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.010	-0.018	32.267	0.007	0.007	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.060	-0.018	32.200	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.032	-0.003	33.587	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.930	0.975	31.264	0.080	0.080	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.055	-0.031	29.486	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	469	LEU	0	0.021	0.046	30.725	0.009	0.009	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.791	-0.903	32.911	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.802	-0.898	26.811	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.841	0.895	25.763	0.008	0.008	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.853	-0.884	27.515	0.112	0.112	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.029	-0.001	25.686	0.037	0.037	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.048	0.023	22.252	0.020	0.020	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.007	-0.011	24.331	0.053	0.053	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.818	0.899	26.446	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.043	-0.017	22.399	0.021	0.021	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.003	-0.009	19.785	0.044	0.044	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.898	-0.940	23.231	0.297	0.297	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.920	0.966	25.667	-0.162	-0.162	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.002	0.007	19.080	0.017	0.017	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.032	-0.012	22.611	0.069	0.069	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.930	-0.970	23.914	0.290	0.290	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.089	-0.055	22.666	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.023	0.000	18.847	0.014	0.014	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.004	0.007	22.856	0.013	0.013	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.044	-0.031	26.080	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.002	-0.002	21.168	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.036	-0.004	22.061	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.018	-0.017	26.199	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.868	0.932	27.506	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.044	-0.003	26.089	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.015	-0.005	28.223	0.007	0.007	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.040	-0.002	25.952	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.035	0.006	30.269	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.059	0.016	31.309	0.021	0.021	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.024	-0.007	31.357	0.018	0.018	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.034	0.006	28.846	0.016	0.016	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.012	0.006	27.145	0.041	0.041	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.049	0.021	26.298	0.055	0.055	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.038	-0.020	26.456	0.046	0.046	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.767	0.861	20.085	-0.785	-0.785	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.035	0.021	21.850	0.080	0.080	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.022	0.007	21.593	0.055	0.055	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.045	-0.037	20.793	0.097	0.097	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.012	0.004	16.703	0.118	0.118	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.027	0.013	16.821	0.132	0.132	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.037	-0.020	17.753	0.037	0.037	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.034	-0.012	12.820	0.066	0.066	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.052	0.022	13.038	0.242	0.242	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.036	0.001	13.516	0.031	0.031	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.040	-0.028	9.358	-0.190	-0.190	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.019	0.002	7.968	0.169	0.169	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.936	0.987	8.884	-0.579	-0.579	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.083	-0.040	10.222	-0.284	-0.284	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.006	-0.010	5.449	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.068	0.031	5.562	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.030	0.014	6.029	-0.539	-0.539	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.892	0.947	6.597	-1.074	-1.074	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.018	0.003	2.680	-1.363	-0.240	1.062	-0.924	-1.261	0.007
214	A	522	MET	0	0.041	0.023	2.990	-1.930	-2.109	0.447	0.998	-1.266	0.000
215	A	523	GLU	-1	-0.940	-0.968	5.324	-1.061	-0.958	-0.001	-0.002	-0.099	0.000
216	A	524	HIS	0	-0.008	0.000	2.581	-2.127	-0.349	0.983	-0.872	-1.888	0.006
217	A	525	LEU	0	0.049	0.043	2.164	-2.783	-1.559	1.161	-0.463	-1.922	-0.002
218	A	526	TYR	0	0.092	0.037	4.501	0.293	0.404	0.000	-0.020	-0.091	0.000
219	A	527	SER	0	-0.076	-0.061	6.172	0.280	0.280	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.027	-0.030	4.354	-0.858	-0.300	0.019	-0.124	-0.453	0.000
221	A	529	LYS	1	0.918	0.976	7.501	2.107	2.107	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.090	-0.040	9.368	0.293	0.293	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.806	0.891	9.743	0.707	0.707	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.010	0.005	11.626	0.041	0.041	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.038	-0.006	11.688	0.068	0.068	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.022	-0.019	6.797	0.136	0.136	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.018	0.005	9.839	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.001	-0.007	5.315	-0.770	-0.770	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.051	0.022	7.442	0.464	0.464	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.873	-0.933	9.625	-1.945	-1.945	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.026	0.018	10.251	0.053	0.053	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.015	-0.017	3.525	-0.601	-0.325	0.004	-0.059	-0.221	0.000
233	A	541	LEU	0	-0.065	-0.047	7.761	0.075	0.075	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.984	-0.982	10.163	-1.198	-1.198	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.101	-0.038	8.399	0.282	0.282	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.996	-0.982	6.771	-1.449	-1.449	0.000	0.000	0.000	0.000

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