FMO DATABASE

FMODB ID: P2KLR

Calculation Name: 2QA6-A-Xray1

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: 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	-3125288.61095
FMO2-HF: Nuclear repulsion	3027164.291499
FMO2-HF: Total energy	-98124.31945
FMO2-MP2: Total energy	-98400.870127

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.
-115.690	-99.379	72.624	-34.288	-54.650	0.118

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.
-115.69	-99.379	72.624	-34.288	-54.65	-0.118

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 : -0.119 / q_NPA : -0.131

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	0.839	0.900	30.762	0.092	0.092	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.110	0.060	25.545	0.009	0.009	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.039	0.010	29.556	0.015	0.015	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.063	0.023	27.125	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.843	-0.935	25.907	-0.089	-0.089	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.001	0.003	25.902	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.003	0.023	22.280	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.037	0.014	21.291	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.049	-0.031	20.752	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.012	0.006	21.328	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.015	-0.020	17.269	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.033	-0.025	16.575	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.955	-0.964	16.754	-0.455	-0.455	0.000	0.000	0.000	0.000
14	A	322	ALA	0	0.006	0.012	16.212	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.853	-0.936	11.271	-0.787	-0.787	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.076	-0.018	8.690	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.006	0.003	10.275	0.125	0.125	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.019	0.007	7.373	-0.464	-0.464	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.034	-0.006	6.353	0.501	0.501	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.017	-0.011	7.634	0.080	0.080	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.027	0.026	7.607	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.942	-0.986	8.767	-2.256	-2.256	0.000	0.000	0.000	0.000
23	A	331	TYR	0	0.015	0.011	11.849	0.195	0.195	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.829	-0.903	14.833	-0.285	-0.285	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.015	-0.006	16.480	0.068	0.068	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.005	0.027	12.786	0.037	0.037	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.778	0.861	15.640	0.324	0.324	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.003	-0.024	16.379	0.014	0.014	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.020	0.019	12.083	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.037	0.032	13.704	0.089	0.089	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.774	-0.910	8.729	0.737	0.737	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.011	0.001	9.082	0.227	0.227	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.041	-0.017	9.915	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.003	0.019	6.789	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.065	0.027	1.895	0.247	-2.604	6.880	-1.088	-2.941	0.010
36	A	344	GLY	0	0.030	0.014	5.541	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.021	-0.012	6.775	-0.791	-0.791	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.022	-0.015	2.265	-5.406	-2.907	4.108	-1.838	-4.768	0.010
39	A	347	THR	0	0.020	0.008	1.699	-18.950	-26.580	18.539	-6.216	-4.693	-0.060
40	A	348	ASN	0	0.031	0.023	4.225	-1.051	-0.813	-0.001	-0.031	-0.207	0.000
41	A	349	LEU	0	-0.051	-0.021	2.591	-0.434	1.299	0.452	-0.463	-1.722	-0.001
42	A	350	ALA	0	0.002	0.002	2.556	-2.360	0.009	1.435	-1.063	-2.741	-0.003
43	A	351	ASP	-1	-0.882	-0.948	3.821	-0.957	-0.537	0.026	-0.078	-0.368	0.000
44	A	352	ARG	1	0.866	0.914	7.260	4.494	4.494	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.851	-0.925	1.685	-42.347	-42.758	15.235	-9.124	-5.701	-0.105
46	A	354	LEU	0	0.052	0.029	6.058	1.100	1.100	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.007	0.018	8.372	0.647	0.647	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.023	-0.014	8.746	0.607	0.607	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.007	0.016	7.169	0.466	0.466	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.043	0.035	10.104	0.356	0.356	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.110	-0.085	13.298	0.339	0.339	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.008	-0.001	11.684	0.084	0.084	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.054	0.020	13.604	0.131	0.131	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.910	0.952	15.321	0.742	0.742	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.863	0.938	13.827	0.929	0.929	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.004	0.016	15.700	0.050	0.050	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.009	-0.021	18.791	0.029	0.029	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.000	0.008	22.486	0.024	0.024	0.000	0.000	0.000	0.000
59	A	367	PHE	0	-0.002	-0.002	17.829	0.018	0.018	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.006	-0.021	21.197	0.000	0.000	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.940	-0.970	23.214	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.038	0.010	21.787	0.021	0.021	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.003	0.002	25.234	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.020	-0.008	22.882	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.034	-0.008	22.634	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.792	-0.909	22.757	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.089	-0.066	19.630	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	376	VAL	0	-0.014	-0.011	18.347	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.026	0.021	17.724	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.054	-0.015	17.102	0.064	0.064	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.027	-0.021	12.639	0.013	0.013	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.871	-0.947	12.916	0.011	0.011	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.120	-0.051	12.837	0.145	0.145	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.007	0.006	11.943	0.141	0.141	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.032	0.018	5.988	0.067	0.067	0.000	0.000	0.000	0.000
76	A	384	LEU	0	0.035	0.016	2.469	-1.882	-0.381	0.844	-0.523	-1.822	0.002
77	A	385	GLU	-1	-0.819	-0.931	5.181	0.470	0.617	-0.001	-0.007	-0.139	0.000
78	A	386	ILE	0	-0.044	-0.023	6.520	0.012	0.012	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.012	0.003	2.662	-3.168	-0.192	1.732	-1.188	-3.520	0.010
80	A	388	MET	0	-0.032	-0.005	2.255	-1.994	0.490	2.472	-1.387	-3.570	-0.011
81	A	389	ILE	0	-0.018	-0.003	3.623	0.567	0.636	0.001	0.062	-0.132	0.000
82	A	390	GLY	0	0.041	0.021	5.589	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.007	0.012	2.529	-3.060	-0.594	1.396	-1.085	-2.777	0.012
84	A	392	VAL	0	-0.002	0.029	4.454	-0.673	-0.590	0.000	-0.026	-0.056	0.000
85	A	393	TRP	0	0.003	0.001	7.395	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.856	0.934	2.232	-5.299	-3.446	1.624	-1.441	-2.036	0.021
87	A	395	SER	0	-0.047	-0.051	7.564	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.025	0.023	10.265	0.011	0.011	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.897	-0.960	13.091	0.219	0.219	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.055	-0.025	12.848	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.023	-0.024	14.039	0.152	0.152	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.032	-0.008	14.708	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.937	0.955	12.819	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.018	0.005	6.820	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.006	-0.004	8.020	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	404	PHE	0	-0.008	-0.008	3.039	-3.870	-0.424	1.202	-1.008	-3.640	0.016
97	A	405	ALA	0	0.033	0.017	4.653	-2.225	-2.079	-0.001	-0.007	-0.138	0.000
98	A	406	PRO	0	-0.007	0.002	7.382	0.630	0.630	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.007	0.006	10.428	0.021	0.021	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.013	-0.005	6.028	0.104	0.104	0.000	0.000	0.000	0.000
101	A	409	LEU	0	-0.002	0.010	8.506	0.128	0.128	0.000	0.000	0.000	0.000
102	A	410	LEU	0	0.006	0.018	7.519	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.864	-0.919	11.521	0.961	0.961	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.901	0.944	12.237	-1.051	-1.051	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.088	-0.063	12.459	0.120	0.120	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.077	0.020	11.407	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.031	0.031	8.547	0.113	0.113	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.886	0.945	8.759	-0.825	-0.825	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.050	-0.015	10.334	-0.234	-0.234	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.014	-0.007	4.988	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.927	-0.960	7.994	0.650	0.650	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.021	0.007	6.827	-0.351	-0.351	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.022	0.002	2.808	-3.180	-0.733	1.354	-0.896	-2.904	0.010
114	A	422	VAL	0	0.004	0.008	5.124	1.018	1.102	-0.001	-0.001	-0.083	0.000
115	A	423	GLU	-1	-0.884	-0.953	8.294	1.443	1.443	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.028	0.007	2.756	-2.459	-0.672	0.705	-0.785	-1.707	0.009
117	A	425	PHE	0	0.015	0.001	6.278	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.794	-0.898	7.729	1.131	1.131	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.062	-0.006	7.051	-0.379	-0.379	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.083	0.022	3.862	-0.798	-0.396	0.004	-0.083	-0.324	0.000
121	A	429	LEU	0	0.010	0.008	8.404	-0.409	-0.409	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.028	0.006	11.422	-0.273	-0.273	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.012	-0.009	9.750	-0.219	-0.219	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.035	0.011	9.948	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.058	-0.065	11.618	-0.192	-0.192	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.903	0.960	14.745	-0.607	-0.607	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.014	-0.012	10.366	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.960	0.993	14.659	-0.684	-0.684	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.090	-0.038	17.016	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.102	-0.039	18.469	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.055	0.030	19.396	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.031	0.003	13.851	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	441	GLN	0	-0.006	-0.004	17.676	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.073	0.017	15.670	0.014	0.014	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.892	-0.960	16.282	-0.111	-0.111	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.743	-0.864	17.869	0.143	0.143	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.019	0.002	9.037	0.047	0.047	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.031	0.023	13.640	0.009	0.009	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.034	-0.016	15.024	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.002	-0.007	13.454	0.017	0.017	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.839	0.927	9.362	0.715	0.715	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.017	-0.004	12.505	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.028	-0.014	15.599	0.009	0.009	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.002	0.001	10.363	0.016	0.016	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.023	-0.003	13.612	0.018	0.018	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.013	0.008	14.612	0.015	0.015	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.052	0.037	17.196	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.078	-0.047	13.583	0.009	0.009	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.071	0.022	16.480	0.053	0.053	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.003	0.024	18.478	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.111	-0.100	19.897	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.022	-0.001	18.766	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.047	0.041	21.909	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.001	-0.019	23.935	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.044	-0.007	27.260	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.006	0.005	30.185	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.000	-0.004	33.089	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.033	0.001	34.359	0.002	0.002	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.962	0.979	31.143	0.069	0.069	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.069	0.031	28.933	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.014	0.000	29.780	0.008	0.008	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.940	-0.975	31.154	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.848	-0.910	26.596	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.904	0.953	26.325	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.883	-0.950	26.965	0.023	0.023	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.009	0.015	26.603	0.014	0.014	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.034	0.018	21.957	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.040	-0.033	23.967	0.014	0.014	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.939	0.983	26.176	0.030	0.030	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.048	-0.030	22.339	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.011	-0.016	19.394	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.866	-0.912	23.095	0.067	0.067	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.877	0.952	25.499	0.047	0.047	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.005	0.020	19.218	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.025	-0.012	22.553	0.020	0.020	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.926	-0.974	24.047	0.021	0.021	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.100	-0.072	23.106	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.046	0.019	19.222	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.000	0.011	23.020	0.009	0.009	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.032	-0.013	26.490	0.007	0.007	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.046	-0.027	21.421	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.037	-0.011	22.232	0.006	0.006	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.009	0.007	26.502	0.003	0.003	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.960	0.970	28.131	0.057	0.057	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.054	-0.010	26.473	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.010	0.005	28.616	0.007	0.007	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.035	-0.005	26.359	0.011	0.011	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.014	0.003	30.752	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.105	0.022	31.611	0.006	0.006	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.038	-0.002	31.781	0.005	0.005	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.033	0.009	29.368	0.006	0.006	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.021	-0.014	27.527	0.012	0.012	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.041	0.024	26.638	0.014	0.014	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.020	-0.022	26.648	0.017	0.017	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.767	0.857	20.362	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.043	0.034	22.138	0.026	0.026	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.009	0.000	21.693	0.026	0.026	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.049	-0.042	20.924	0.038	0.038	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.001	-0.011	17.335	0.054	0.054	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.041	0.011	16.878	0.052	0.052	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.028	-0.003	18.055	0.039	0.039	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.048	-0.019	13.419	0.073	0.073	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.023	0.007	12.846	0.120	0.120	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.001	0.015	13.812	0.062	0.062	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.048	-0.031	10.871	0.092	0.092	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.019	-0.010	8.390	0.223	0.223	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.973	1.025	8.851	-0.402	-0.402	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.063	-0.032	9.614	0.080	0.080	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.034	-0.014	6.028	0.293	0.293	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.064	0.034	5.294	0.950	0.950	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.001	-0.004	6.198	0.314	0.314	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.904	0.954	6.606	-1.462	-1.462	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.039	0.002	2.732	-0.905	0.154	1.109	-1.035	-1.133	0.007
214	A	522	MET	0	0.038	0.029	3.497	-0.646	-0.598	0.031	0.538	-0.616	0.000
215	A	523	GLU	-1	-0.920	-0.951	6.262	0.393	0.393	0.000	0.000	0.000	0.000
216	A	524	HIS	0	-0.058	-0.005	1.864	-20.029	-23.117	13.081	-5.091	-4.903	-0.048
217	A	525	LEU	0	0.057	0.010	3.161	-2.573	-0.595	0.399	-0.422	-1.955	0.003
218	A	526	TYR	0	0.062	0.038	4.987	-0.143	-0.087	-0.001	-0.002	-0.054	0.000
219	A	527	SER	0	-0.073	-0.039	6.570	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.024	-0.024	5.229	0.073	0.073	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.940	0.993	8.103	-0.353	-0.353	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.083	-0.041	10.360	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.884	0.956	10.452	-0.489	-0.489	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.002	-0.013	12.887	0.011	0.011	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.012	0.010	8.545	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.039	-0.022	6.599	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.023	-0.007	9.969	0.013	0.013	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.013	0.006	7.130	-0.140	-0.140	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.063	0.029	8.390	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.874	-0.942	11.613	-0.340	-0.340	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.005	0.010	11.702	0.090	0.090	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.010	-0.012	5.948	0.055	0.055	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.069	-0.057	10.358	0.352	0.352	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.972	-0.970	12.799	-0.230	-0.230	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.090	-0.035	11.029	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.981	-0.985	8.073	0.747	0.747	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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