FMO DATABASE

FMODB ID: XVJ1X

Calculation Name: 1NDE-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2-{[4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1,3,5-triazin-2-yl]amino}ethyl)phenol

ligand 3-letter code: MON

PDB ID: 1NDE

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

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. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge	MON=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3067921.722032
FMO2-HF: Nuclear repulsion	2970191.440713
FMO2-HF: Total energy	-97730.281319
FMO2-MP2: Total energy	-98002.757399

3D Structure

Snapshot

Ligand structure

MON

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.
-272.526	-299.202	197.035	-57.301	-113.058	0.216

Interactive mode: IFIE and PIEDA for fragment #235(A:101:MON)

Summations of interaction energy for fragment #235(A:101:MON)

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.
-272.526	-299.202	197.035	-57.301	-113.058	-0.216

Interaction energy analysis for fragmet #235(A:101:MON)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.864

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	264	SER	1	0.837	0.898	25.675	9.832	9.832	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.112	0.065	26.017	-0.244	-0.244	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.794	-0.911	24.042	-9.000	-9.000	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.006	-0.003	23.290	-0.313	-0.313	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.002	0.062	20.419	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.066	0.030	18.848	-0.413	-0.413	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.024	-0.004	18.500	-0.349	-0.349	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.013	-0.043	18.996	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.060	-0.049	15.306	-0.446	-0.446	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.032	-0.018	14.401	-0.572	-0.572	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.954	-0.977	14.824	-12.215	-12.215	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.055	-0.022	14.532	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.860	-0.921	9.886	-17.613	-17.613	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.059	-0.009	6.347	-0.166	-0.166	0.000	0.000	0.000	0.000
15	A	278	PRO	0	0.010	-0.001	8.979	0.871	0.871	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.028	0.022	7.442	-2.281	-2.281	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.007	-0.009	5.603	0.019	0.019	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.019	0.002	7.083	0.258	0.258	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.024	-0.016	7.677	-1.828	-1.828	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.047	-0.008	9.838	0.902	0.902	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.952	0.925	11.689	15.919	15.919	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.007	0.010	14.099	0.756	0.756	0.000	0.000	0.000	0.000
23	A	286	SER	0	0.041	0.010	15.055	0.604	0.604	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.031	0.022	16.039	0.098	0.098	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.012	0.014	15.471	0.368	0.368	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.033	0.061	8.758	-0.990	-0.990	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.007	-0.069	11.875	0.267	0.267	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.885	-0.953	6.879	-21.224	-21.224	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.039	0.026	6.746	-1.440	-1.440	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.012	0.009	7.802	-1.101	-1.101	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.003	0.005	3.886	-0.579	-0.182	0.002	-0.066	-0.333	0.000
32	A	295	MET	0	-0.004	-0.012	2.057	-4.509	-4.852	5.753	-1.120	-4.290	-0.010
33	A	296	MET	0	-0.045	0.009	4.829	-1.915	-1.726	-0.001	-0.007	-0.181	0.000
34	A	297	SER	0	-0.033	-0.032	7.533	-2.799	-2.799	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.042	0.016	2.441	-7.913	-3.475	0.930	-0.954	-4.414	0.003
36	A	299	THR	0	-0.028	-0.001	2.982	-7.281	-2.682	0.685	-1.566	-3.717	-0.003
37	A	300	LYS	1	0.944	0.976	3.289	17.921	19.057	0.045	-0.426	-0.755	-0.003
38	A	301	LEU	0	-0.083	-0.036	2.411	-0.492	1.483	1.402	-0.769	-2.608	0.002
39	A	302	ALA	0	0.056	0.013	1.901	3.756	-5.728	21.684	-5.027	-7.173	0.019
40	A	303	ASP	-1	-0.846	-0.903	1.967	-136.060	-128.950	10.408	-8.728	-8.790	-0.119
41	A	304	LYS	1	0.875	0.949	3.711	35.353	35.582	0.011	-0.014	-0.226	0.000
42	A	305	GLU	-1	-0.799	-0.898	1.666	-65.226	-75.586	30.584	-11.063	-9.162	-0.116
43	A	306	LEU	0	0.017	0.007	1.995	3.168	2.588	2.772	-0.565	-1.626	-0.005
44	A	307	VAL	0	0.015	0.024	5.732	3.751	3.751	0.000	0.000	0.000	0.000
45	A	308	HIS	0	0.006	-0.014	7.836	3.957	3.957	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.041	0.001	6.196	2.757	2.757	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.079	0.036	8.947	2.502	2.502	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.025	-0.019	11.596	2.505	2.505	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.021	-0.014	10.414	1.237	1.237	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.034	0.024	12.417	1.282	1.282	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.895	0.953	14.299	19.932	19.932	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.898	0.960	14.278	17.765	17.765	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.024	0.005	14.291	0.935	0.935	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.028	-0.024	17.919	0.050	0.050	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.049	0.016	21.723	0.171	0.171	0.000	0.000	0.000	0.000
56	A	319	PHE	0	-0.011	-0.010	15.438	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.026	-0.032	19.329	-0.410	-0.410	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.907	-0.933	21.302	-11.823	-11.823	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.140	-0.053	19.967	0.418	0.418	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.051	0.036	21.859	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.100	0.037	16.935	-0.593	-0.593	0.000	0.000	0.000	0.000
62	A	325	PHE	0	0.024	-0.002	17.471	-1.120	-1.120	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.887	-0.960	17.105	-15.205	-15.205	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.027	0.006	16.281	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.019	0.002	12.074	-1.069	-1.069	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.919	0.970	12.418	13.944	13.944	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.019	-0.021	13.462	-0.612	-0.612	0.000	0.000	0.000	0.000
68	A	331	LEU	0	-0.006	-0.020	9.926	-0.545	-0.545	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.827	-0.929	7.384	-39.943	-39.943	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.053	-0.027	8.814	-0.592	-0.592	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.043	0.011	10.846	0.042	0.042	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.027	0.012	2.999	-8.092	-5.084	0.263	-1.013	-2.258	-0.006
73	A	336	MET	0	0.026	0.022	2.371	-2.521	-1.079	0.472	-0.274	-1.640	-0.002
74	A	337	GLU	-1	-0.808	-0.936	5.081	-17.414	-17.253	-0.001	-0.003	-0.158	0.000
75	A	338	VAL	0	-0.029	-0.026	6.141	1.939	1.939	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.043	-0.008	2.008	-2.014	-1.194	8.840	-2.220	-7.440	0.014
77	A	340	MET	0	-0.020	-0.017	2.094	3.233	-0.247	13.338	-2.594	-7.264	-0.024
78	A	341	MET	0	-0.001	0.004	3.248	2.650	2.371	0.000	0.541	-0.262	0.000
79	A	342	GLY	0	0.033	0.020	4.230	0.671	0.868	0.000	-0.061	-0.137	0.000
80	A	343	LEU	0	-0.035	-0.014	1.904	0.090	-0.690	8.228	-2.435	-5.012	0.014
81	A	344	MET	0	-0.025	-0.005	3.410	-0.552	-0.338	0.044	0.046	-0.304	0.001
82	A	345	TRP	0	0.015	0.004	6.584	0.630	0.630	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.842	0.949	1.629	21.064	-11.045	45.954	-7.815	-6.029	0.037
84	A	347	SER	0	-0.047	-0.029	6.904	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	348	ILE	0	0.005	0.012	9.459	0.253	0.253	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.966	-0.968	11.867	-10.535	-10.535	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.021	-0.022	12.728	0.241	0.241	0.000	0.000	0.000	0.000
88	A	351	PRO	0	0.008	0.001	13.467	-0.369	-0.369	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.014	-0.001	12.442	0.092	0.092	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.821	0.903	10.687	11.602	11.602	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.014	-0.010	4.597	0.014	0.234	0.001	-0.021	-0.201	0.000
92	A	355	ILE	0	0.007	0.005	8.138	-0.858	-0.858	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.039	-0.002	2.461	-2.745	0.464	1.551	-0.733	-4.027	0.004
94	A	357	ALA	0	-0.040	-0.025	3.418	-4.337	-3.628	0.023	-0.243	-0.489	-0.002
95	A	358	PRO	0	-0.049	-0.019	5.977	1.108	1.108	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.831	-0.899	8.810	-17.458	-17.458	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.005	-0.004	5.668	0.463	0.463	0.000	0.000	0.000	0.000
98	A	361	VAL	0	0.001	0.001	7.759	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	362	LEU	0	-0.010	-0.003	5.300	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.784	-0.883	9.065	-11.928	-11.928	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.859	0.922	8.764	12.218	12.218	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.869	-0.948	8.809	-12.653	-12.653	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.917	-0.973	8.956	-15.143	-15.143	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.013	-0.001	6.227	-1.028	-1.028	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.856	0.900	6.929	13.320	13.320	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.103	-0.038	9.269	0.284	0.284	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.003	0.004	4.672	-0.434	-0.330	-0.001	-0.012	-0.092	0.000
108	A	371	GLU	-1	-0.760	-0.887	6.860	-15.013	-15.013	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.013	0.018	5.892	-1.868	-1.868	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.008	-0.021	1.961	0.141	-3.248	11.083	-1.681	-6.014	-0.003
111	A	374	LEU	0	-0.042	-0.027	3.822	1.022	1.235	0.000	0.009	-0.221	0.000
112	A	375	GLU	-1	-0.895	-0.937	6.841	-14.371	-14.371	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.015	0.010	2.808	-2.380	-0.409	4.046	-1.241	-4.776	0.010
114	A	377	PHE	0	0.023	0.012	1.835	0.345	-0.231	3.904	-0.969	-2.359	-0.006
115	A	378	ASP	-1	-0.798	-0.878	5.704	-12.855	-12.855	0.000	0.000	0.000	0.000
116	A	379	MET	0	0.040	0.030	7.546	0.351	0.351	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.001	0.008	2.519	1.084	-1.317	5.325	-0.825	-2.099	-0.001
118	A	381	LEU	0	0.033	0.043	6.952	0.442	0.442	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.008	0.012	9.735	0.508	0.508	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.023	-0.040	9.767	0.381	0.381	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.061	-0.059	9.325	0.144	0.144	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.013	-0.015	11.278	0.455	0.455	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.956	0.993	14.515	10.837	10.837	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.012	-0.007	10.469	0.365	0.365	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.880	0.930	13.821	11.257	11.257	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.942	-0.965	15.995	-9.289	-9.289	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.106	-0.043	17.456	0.321	0.321	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.959	0.978	17.371	10.257	10.257	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.061	-0.022	12.573	0.155	0.155	0.000	0.000	0.000	0.000
130	A	393	GLN	0	0.041	0.012	16.337	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.032	0.007	12.688	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.933	0.977	15.061	9.411	9.411	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.745	-0.851	17.075	-10.365	-10.365	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.030	0.009	7.775	-0.472	-0.472	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.006	0.004	12.404	-0.495	-0.495	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.048	-0.026	13.945	-0.319	-0.319	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.007	-0.001	12.001	-0.247	-0.247	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.866	0.936	7.388	17.861	17.861	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.038	0.017	11.562	-0.867	-0.867	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.047	-0.016	14.381	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	404	ILE	0	0.013	0.006	9.767	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.016	0.006	12.755	-0.686	-0.686	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.056	-0.028	14.041	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.085	-0.034	16.490	0.381	0.381	0.000	0.000	0.000	0.000
145	A	408	SER	0	0.020	0.007	14.485	-0.463	-0.463	0.000	0.000	0.000	0.000
146	A	409	SER	0	0.019	0.014	15.834	-0.362	-0.362	0.000	0.000	0.000	0.000
147	A	410	MET	0	-0.001	0.000	17.626	0.534	0.534	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.010	-0.018	19.505	0.516	0.516	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.060	0.020	21.068	0.604	0.604	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.002	0.006	24.051	0.445	0.445	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.004	-0.001	26.876	0.381	0.381	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.082	-0.045	28.231	0.386	0.386	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.068	0.040	26.007	0.130	0.130	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.092	-0.058	25.365	-0.573	-0.573	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.057	-0.030	28.007	0.374	0.374	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.786	-0.874	28.142	-10.566	-10.566	0.000	0.000	0.000	0.000
157	A	420	ALA	0	-0.107	-0.061	27.866	-0.370	-0.370	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.879	-0.944	28.319	-9.904	-9.904	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.060	0.038	22.768	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	423	SER	0	-0.008	-0.014	24.952	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.934	0.979	25.923	9.639	9.639	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.977	0.985	25.939	10.341	10.341	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.043	0.023	20.884	0.012	0.012	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.014	0.008	23.718	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.019	-0.013	25.868	0.215	0.215	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.000	0.013	20.710	0.222	0.222	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.009	-0.015	19.379	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	431	ASN	0	-0.031	-0.007	22.008	0.081	0.081	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.048	0.034	23.863	0.173	0.173	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.032	-0.006	17.989	0.207	0.207	0.000	0.000	0.000	0.000
171	A	434	THR	0	0.006	-0.011	21.336	0.100	0.100	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.912	-0.957	22.367	-9.167	-9.167	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.010	-0.013	21.849	0.273	0.273	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.008	-0.003	18.596	0.174	0.174	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.031	0.009	21.716	0.182	0.182	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.066	-0.011	23.512	0.180	0.180	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.041	-0.031	20.807	0.237	0.237	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.065	-0.030	21.669	0.232	0.232	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.020	0.009	24.627	0.238	0.238	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.924	0.980	26.431	8.405	8.405	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.092	-0.053	25.263	0.239	0.239	0.000	0.000	0.000	0.000
182	A	445	GLY	0	0.023	0.014	27.237	0.132	0.132	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.039	-0.002	26.438	0.191	0.191	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.087	0.041	30.640	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.067	0.028	31.148	-0.176	-0.176	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.009	0.004	31.435	-0.305	-0.305	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.052	0.002	28.462	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.047	-0.034	26.981	-0.391	-0.391	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.032	0.016	26.189	-0.291	-0.291	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.023	-0.003	25.894	-0.233	-0.233	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.771	0.869	19.627	9.505	9.505	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.047	0.029	21.494	-0.340	-0.340	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.005	0.000	21.284	-0.377	-0.377	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.027	-0.030	20.774	-0.265	-0.265	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.009	-0.014	16.260	-0.350	-0.350	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.011	0.000	16.467	-0.536	-0.536	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.029	-0.009	18.009	-0.265	-0.265	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.003	0.004	14.039	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.054	0.044	12.696	-0.510	-0.510	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.024	-0.003	13.404	-0.733	-0.733	0.000	0.000	0.000	0.000
201	A	464	HIS	0	0.006	-0.003	12.622	-0.581	-0.581	0.000	0.000	0.000	0.000
202	A	465	VAL	0	-0.010	-0.003	8.113	-0.416	-0.416	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.951	0.993	9.603	16.460	16.460	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.057	-0.049	10.433	-0.764	-0.764	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.021	-0.018	6.419	-0.635	-0.635	0.000	0.000	0.000	0.000
206	A	469	SER	0	-0.012	0.002	5.909	-1.760	-1.760	0.000	0.000	0.000	0.000
207	A	470	ASN	0	0.017	-0.007	6.950	-3.036	-3.036	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.984	0.997	7.060	15.019	15.019	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.031	0.017	3.414	-1.633	-0.907	0.079	-0.254	-0.551	0.001
210	A	473	MET	0	0.004	-0.005	3.640	-6.502	-5.609	0.010	-0.209	-0.692	-0.001
211	A	474	GLU	-1	-0.951	-0.967	5.828	-20.827	-20.827	0.000	0.000	0.000	0.000
212	A	475	HIS	0	-0.017	0.003	2.158	-0.133	1.966	2.368	-1.003	-3.464	-0.008
213	A	476	LEU	0	-0.039	-0.023	1.856	-3.691	-5.596	14.298	-3.395	-8.998	0.003
214	A	477	LEU	0	0.003	-0.028	3.063	0.272	-0.075	0.011	0.798	-0.463	-0.001
215	A	478	ASN	0	-0.051	0.019	5.701	2.699	2.699	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.030	-0.017	2.560	-2.491	-1.520	0.680	-0.216	-1.435	-0.002
217	A	480	LYS	1	0.955	0.938	6.864	23.404	23.404	0.000	0.000	0.000	0.000
218	A	481	CYS	0	0.002	0.043	5.190	2.324	2.324	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.954	0.986	7.312	20.436	20.436	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.042	-0.042	8.482	1.287	1.287	0.000	0.000	0.000	0.000
221	A	484	VAL	0	0.000	0.000	2.144	-0.854	-0.646	1.458	-0.395	-1.272	-0.005
222	A	485	VAL	0	-0.007	0.019	3.592	-7.013	-6.327	0.020	-0.278	-0.427	-0.002
223	A	486	PRO	0	0.035	-0.009	4.140	-9.441	-9.209	0.001	-0.051	-0.181	0.000
224	A	487	VAL	0	0.002	0.025	2.481	-0.966	0.087	0.767	-0.443	-1.377	-0.005
225	A	488	TYR	0	-0.010	-0.018	5.289	3.859	3.929	-0.001	-0.002	-0.068	0.000
226	A	489	ASP	-1	-0.867	-0.986	8.951	-24.884	-24.884	0.000	0.000	0.000	0.000
227	A	490	LEU	0	-0.008	0.002	4.443	-0.262	-0.184	-0.001	-0.004	-0.073	0.000
228	A	491	LEU	0	0.033	0.009	5.313	-0.794	-0.794	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.114	0.004	9.042	2.081	2.081	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.935	-1.008	12.177	-16.694	-16.694	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.029	0.012	10.899	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.101	-0.082	12.402	1.319	1.319	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.057	0.014	15.770	0.653	0.653	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.944	-0.948	17.942	-15.405	-15.405	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #235(A:101:MON)