FMO DATABASE

FMODB ID: V2LV1

Calculation Name: 1QKM-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1QKM

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2962377.478855
FMO2-HF: Nuclear repulsion	2867108.190997
FMO2-HF: Total energy	-95269.287857
FMO2-MP2: Total energy	-95536.25392

3D Structure

Snapshot

Ligand structure

GEN

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-121.0811	-101.9682	80.3182	-37.3059	-62.1252	0.1157

Interactive mode: IFIE and PIEDA for fragment #231(A:600:GEN )

Summations of interaction energy for fragment #231(A:600:GEN )

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.
-121.081	-101.97	80.318	-37.305	-62.128	-0.106

Interaction energy analysis for fragmet #231(A:600:GEN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / 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	266	GLU	0	-0.002	26.235	-0.015	-0.015	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.105	25.325	0.017	0.017	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.034	21.430	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.017	20.491	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.047	20.339	0.007	0.007	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.020	20.603	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.012	16.627	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.008	16.249	0.004	0.004	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.938	16.510	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.114	15.693	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.850	11.550	0.329	0.329	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.022	8.136	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.016	10.316	0.135	0.135	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.019	8.835	-0.275	-0.275	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.007	5.854	0.066	0.066	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.024	7.471	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.020	6.455	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.025	8.817	0.060	0.060	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.892	11.309	0.140	0.140	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.120	13.597	0.089	0.089	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.013	17.226	0.051	0.051	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.062	18.675	0.009	0.009	0.000	0.000	0.000	0.000
23	A	288	PRO	0	-0.055	14.674	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.058	14.987	0.053	0.053	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.019	14.755	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.797	12.722	-0.326	-0.326	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.078	9.951	0.056	0.056	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.017	10.539	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.012	7.337	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.041	2.546	-1.295	-0.731	3.707	-1.067	-3.204	0.012
31	A	296	MET	0	0.004	5.560	-0.363	-0.363	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.061	7.292	-0.489	-0.489	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.025	2.919	-5.497	-1.324	1.293	-1.039	-4.427	0.010
34	A	299	THR	0	0.003	2.618	-11.578	-6.866	1.531	-2.147	-4.096	-0.020
35	A	300	LYS	1	0.933	4.152	0.884	1.125	0.000	-0.017	-0.224	0.000
36	A	301	LEU	0	-0.039	2.341	-0.543	0.902	1.722	-0.707	-2.460	0.005
37	A	302	ALA	0	0.020	2.112	-2.367	-0.907	2.168	-1.235	-2.393	0.000
38	A	303	ASP	-1	-0.878	3.921	-0.822	-0.526	0.027	-0.118	-0.205	0.000
39	A	304	LYS	1	0.914	6.783	2.445	2.445	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.785	1.504	-36.945	-49.367	32.063	-13.930	-5.712	-0.117
41	A	306	LEU	0	0.030	5.988	1.048	1.048	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.059	8.397	0.456	0.456	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.043	8.545	0.489	0.489	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.014	7.813	0.402	0.402	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.078	9.746	0.267	0.267	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.068	13.020	0.163	0.163	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.061	11.634	0.128	0.128	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.062	13.486	0.085	0.085	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.936	15.264	0.353	0.353	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.925	15.915	0.305	0.305	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.013	15.124	0.045	0.045	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.026	19.176	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.053	22.868	0.021	0.021	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.032	17.853	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.000	21.413	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.951	23.263	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.051	21.696	0.012	0.012	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.010	25.557	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.087	23.126	0.006	0.006	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.056	23.150	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	326	ASP	0	-0.054	22.667	0.006	0.006	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.049	20.036	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.064	18.389	0.003	0.003	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.931	17.621	0.081	0.081	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.019	16.803	0.029	0.029	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.022	13.396	0.066	0.066	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.882	13.023	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.051	12.855	0.050	0.050	0.000	0.000	0.000	0.000
69	A	334	CYS	0	0.012	10.565	0.061	0.061	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.013	4.140	-0.061	0.323	0.000	-0.023	-0.361	0.000
71	A	336	MET	0	0.050	3.030	-2.398	0.717	0.886	-0.714	-3.287	0.005
72	A	337	GLU	-1	-0.835	5.047	1.797	1.940	-0.001	-0.001	-0.141	0.000
73	A	338	VAL	0	-0.029	6.636	0.330	0.330	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.011	2.716	-2.708	-0.169	2.490	-1.278	-3.751	0.009
75	A	340	MET	0	-0.032	2.548	-2.208	1.568	1.524	-1.537	-3.762	-0.008
76	A	341	MET	0	0.007	3.367	0.400	0.313	0.006	0.222	-0.143	0.000
77	A	342	GLY	0	0.004	5.383	-0.339	-0.339	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.012	2.687	-2.951	-0.808	0.577	-0.725	-1.995	0.006
79	A	344	MET	0	-0.028	4.601	-1.396	-1.261	0.000	-0.015	-0.119	0.000
80	A	345	TRP	0	-0.015	7.520	-0.449	-0.449	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.776	2.192	-5.584	-4.792	2.337	-1.217	-1.911	0.012
82	A	347	SER	0	-0.013	7.656	-0.246	-0.246	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.031	10.361	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.904	12.872	0.803	0.803	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.069	13.654	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.004	14.150	0.218	0.218	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.008	14.116	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.949	12.623	-1.005	-1.005	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.002	6.124	0.135	0.135	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.020	8.494	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.051	2.639	-6.460	-2.145	2.522	-1.494	-5.343	0.022
92	A	357	ALA	0	-0.007	4.221	-2.239	-2.039	0.000	-0.029	-0.171	0.000
93	A	358	PRO	0	-0.027	6.839	0.385	0.385	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.892	10.522	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.083	5.701	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.027	8.353	0.502	0.502	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.012	7.072	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.884	10.938	1.391	1.391	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.822	10.710	-1.084	-1.084	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.897	11.204	0.884	0.884	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.869	11.362	0.866	0.866	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.009	8.699	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.892	9.430	-0.962	-0.962	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.055	11.733	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.002	5.920	-0.186	-0.186	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.856	8.391	-0.470	-0.470	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.018	6.588	-1.148	-1.148	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.015	2.727	-1.140	0.015	0.809	-0.420	-1.545	0.002
109	A	374	LEU	0	-0.010	5.556	1.567	1.567	0.000	0.000	0.000	0.000
110	A	375	GLU	-1	-0.882	8.014	0.526	0.526	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.028	2.602	-1.743	-0.346	1.224	-0.624	-1.997	0.007
112	A	377	PHE	0	0.034	3.890	0.154	0.646	0.001	-0.058	-0.434	0.000
113	A	378	ASP	-1	-0.783	6.769	1.263	1.263	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.062	8.047	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.023	3.441	-0.942	-0.442	0.006	-0.069	-0.437	0.000
116	A	381	LEU	0	0.035	8.117	-0.517	-0.517	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.013	10.968	-0.365	-0.365	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.013	10.455	-0.344	-0.344	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.004	9.413	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.035	11.659	-0.312	-0.312	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.890	15.107	-1.030	-1.030	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.029	11.097	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.900	14.694	-1.403	-1.403	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.965	16.898	0.566	0.566	0.000	0.000	0.000	0.000
125	A	390	LEU	0	0.005	18.014	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.949	19.458	-0.627	-0.627	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.023	13.720	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.039	17.672	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.092	16.460	0.042	0.042	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.919	16.889	-0.345	-0.345	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.738	18.229	0.556	0.556	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.056	9.174	0.117	0.117	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.019	13.885	0.029	0.029	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.054	15.495	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.055	12.707	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.862	8.919	-0.558	-0.558	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.012	12.249	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.043	15.145	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.021	9.958	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.011	13.218	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.034	13.995	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.028	16.568	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.009	14.039	0.050	0.050	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.012	15.880	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.047	18.854	0.000	0.000	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.010	21.173	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.014	21.368	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.009	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.026	26.190	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.054	26.714	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.013	26.270	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.016	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	418	GLN	0	0.003	28.708	0.004	0.004	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.747	26.726	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.037	30.247	0.011	0.011	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.906	31.849	0.007	0.007	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.050	26.422	0.005	0.005	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.032	27.353	0.015	0.015	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.906	28.037	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.839	27.444	0.025	0.025	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.048	20.921	0.009	0.009	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.028	24.196	0.027	0.027	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.015	26.218	0.023	0.023	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.007	22.113	0.011	0.011	0.000	0.000	0.000	0.000
165	A	430	LEU	0	-0.001	19.592	0.024	0.024	0.000	0.000	0.000	0.000
166	A	431	ASN	0	0.020	22.630	0.049	0.049	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.022	24.959	0.011	0.011	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.026	18.689	0.011	0.011	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.016	22.115	0.046	0.046	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.901	23.135	0.214	0.214	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.087	22.781	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.028	19.342	0.010	0.010	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.012	22.579	0.008	0.008	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.033	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.045	21.956	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.007	22.455	0.001	0.001	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.018	25.774	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.880	27.910	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.101	26.658	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.020	28.674	0.000	0.000	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.036	27.618	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.050	31.810	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.102	32.156	0.011	0.011	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.002	32.026	0.028	0.028	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.038	29.728	0.012	0.012	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.035	28.020	0.028	0.028	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.002	27.034	0.020	0.020	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.030	26.510	0.028	0.028	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.783	20.644	-0.536	-0.536	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.027	22.277	0.055	0.055	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.027	21.990	0.038	0.038	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.046	21.329	0.031	0.031	0.000	0.000	0.000	0.000
193	A	458	LEU	0	0.001	17.336	0.083	0.083	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.019	17.119	0.083	0.083	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.026	18.143	0.032	0.032	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.009	14.501	0.045	0.045	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.019	13.564	0.184	0.184	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.007	13.709	0.035	0.035	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.021	13.459	0.069	0.069	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.003	8.113	0.267	0.267	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.886	9.332	-0.464	-0.464	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.026	10.980	0.126	0.126	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.064	6.755	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.044	6.364	0.599	0.599	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.010	7.553	-0.303	-0.303	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.925	6.799	-0.938	-0.938	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.026	3.266	-1.560	-0.867	0.097	-0.269	-0.521	0.001
208	A	473	MET	0	-0.037	3.918	-3.233	-2.320	0.072	-0.250	-0.736	-0.001
209	A	474	GLU	-1	-0.948	6.205	-0.993	-0.993	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.015	1.741	-27.054	-34.624	20.568	-7.386	-5.612	-0.065
211	A	476	LEU	0	0.012	2.225	-2.999	-0.406	3.601	-1.435	-4.760	0.005
212	A	477	LEU	0	-0.023	3.217	0.659	-0.287	0.281	1.242	-0.578	0.003
213	A	478	ASN	0	-0.017	5.898	0.601	0.601	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.065	3.527	-0.526	0.040	0.021	-0.148	-0.440	0.001
215	A	480	LYS	1	0.919	6.435	1.124	1.124	0.000	0.000	0.000	0.000
216	A	481	CYS	0	0.062	9.348	0.020	0.020	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.958	10.438	0.558	0.558	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.069	8.889	0.125	0.125	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.025	4.497	-0.138	0.025	-0.001	-0.014	-0.148	0.000
220	A	485	VAL	0	0.066	6.714	0.115	0.115	0.000	0.000	0.000	0.000
221	A	486	PRO	0	0.027	6.662	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.006	4.166	-0.200	0.002	0.000	-0.013	-0.189	0.000
223	A	488	TYR	0	-0.084	7.577	0.056	0.056	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.864	9.787	-0.646	-0.646	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.008	9.764	0.050	0.050	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.042	9.920	0.036	0.036	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.046	11.809	0.114	0.114	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.983	14.969	-0.674	-0.674	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.146	10.378	0.036	0.036	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.998	14.619	-0.341	-0.341	0.000	0.000	0.000	0.000
232	A	2026	HOH	0	-0.029	2.605	-1.717	-0.688	0.787	-0.790	-1.026	0.005

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #231(A:600:GEN )