FMO DATABASE

FMODB ID: PJ79X

Calculation Name: 2YLY-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-oxidanyl-n-[(2r)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide

ligand 3-letter code: SU4

PDB ID: 2YLY

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3052461.382282
FMO2-HF: Nuclear repulsion	2955468.747027
FMO2-HF: Total energy	-96992.635256
FMO2-MP2: Total energy	-97263.674134

3D Structure

Snapshot

Ligand structure

SU4

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.
-77.719	-67.696	89.991	-26.138	-73.877	0.073

Interactive mode: IFIE and PIEDA for fragment #235(A:1499:SU4)

Summations of interaction energy for fragment #235(A:1499:SU4)

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.
-77.719	-67.696	89.991	-26.138	-73.877	-0.073

Interaction energy analysis for fragmet #235(A:1499:SU4)

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 : -0.051

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	0.832	0.901	29.739	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.129	0.052	26.313	-0.026	-0.026	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.932	-0.959	25.050	-0.036	-0.036	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.060	0.018	25.365	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	268	LEU	0	0.003	0.020	22.061	-0.041	-0.041	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.034	0.004	19.947	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.017	-0.004	20.330	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	271	THR	0	0.006	0.013	21.014	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	272	LEU	0	0.023	-0.004	15.825	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.072	-0.040	16.349	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.951	-0.973	16.632	-0.462	-0.462	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.053	-0.027	16.215	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.934	-0.974	11.571	-1.065	-1.065	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.035	-0.005	8.315	0.005	0.005	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.018	0.001	10.023	0.010	0.010	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.012	-0.009	7.584	-0.758	-0.758	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.002	0.015	5.081	0.642	0.642	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.009	0.006	7.029	0.113	0.113	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.070	-0.052	7.370	-0.295	-0.295	0.000	0.000	0.000	0.000
20	A	283	SER	0	0.026	0.027	10.547	0.378	0.378	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.871	0.920	11.666	0.943	0.943	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.002	0.031	14.398	0.157	0.157	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.054	-0.052	15.821	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.039	0.034	17.917	0.070	0.070	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.030	0.000	16.251	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.062	0.030	10.160	-0.150	-0.150	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.009	-0.003	12.589	0.074	0.074	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.826	-0.906	9.172	-0.660	-0.660	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.103	0.046	9.277	-0.150	-0.150	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.095	-0.061	9.905	-0.328	-0.328	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.050	0.026	6.516	-0.366	-0.366	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.047	0.047	3.996	-1.399	-1.095	0.000	-0.023	-0.281	0.000
33	A	296	MET	0	0.025	0.006	5.720	-0.924	-0.924	0.000	0.000	0.000	0.000
34	A	297	SER	0	-0.074	-0.042	7.784	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.012	0.011	2.097	-3.233	-1.995	4.699	-0.925	-5.012	-0.001
36	A	299	THR	0	0.010	-0.011	2.871	-4.547	-2.707	0.207	-0.694	-1.353	-0.005
37	A	300	LYS	1	0.917	0.966	4.378	2.790	2.946	0.000	-0.008	-0.147	0.000
38	A	301	LEU	0	-0.055	-0.018	2.362	-0.793	0.744	2.874	-1.092	-3.319	0.008
39	A	302	ALA	0	0.030	0.013	2.183	-3.421	-2.677	3.712	-1.421	-3.034	-0.002
40	A	303	ASP	-1	-0.880	-0.942	3.587	-1.351	-1.109	0.033	0.049	-0.324	0.000
41	A	304	LYS	1	0.921	0.954	6.594	4.723	4.723	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.846	-0.893	1.605	-42.466	-47.338	20.691	-10.466	-5.353	-0.098
43	A	306	LEU	0	0.032	0.005	5.555	1.728	1.728	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.037	0.026	8.164	0.735	0.735	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.042	-0.030	7.973	0.813	0.813	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.017	0.028	6.879	0.559	0.559	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.104	0.065	10.078	0.406	0.406	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.115	-0.062	13.188	0.256	0.256	0.000	0.000	0.000	0.000
49	A	312	TRP	0	0.004	-0.007	11.620	0.164	0.164	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.016	-0.002	13.603	0.157	0.157	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.905	0.941	15.357	0.777	0.777	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.899	0.955	14.818	1.065	1.065	0.000	0.000	0.000	0.000
53	A	316	ILE	0	0.011	0.034	15.457	0.043	0.043	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.022	-0.028	19.282	0.019	0.019	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.041	0.017	23.111	0.052	0.052	0.000	0.000	0.000	0.000
56	A	319	PHE	0	-0.009	-0.003	17.032	0.026	0.026	0.000	0.000	0.000	0.000
57	A	320	VAL	0	0.028	0.000	21.384	0.016	0.016	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.931	-0.953	23.588	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.060	-0.020	21.472	0.032	0.032	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.031	0.030	24.980	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.061	0.023	22.367	0.014	0.014	0.000	0.000	0.000	0.000
62	A	325	PHE	0	0.004	0.009	21.164	0.027	0.027	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.854	-0.932	20.275	0.297	0.297	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.071	-0.049	19.057	0.016	0.016	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.030	0.024	15.884	0.020	0.020	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.927	0.970	15.351	-0.445	-0.445	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.081	-0.022	15.412	0.166	0.166	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.019	0.001	12.141	0.208	0.208	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.815	-0.930	11.015	0.621	0.621	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.056	-0.034	10.579	0.440	0.440	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.063	-0.026	9.414	0.237	0.237	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.089	0.048	2.646	0.353	1.281	0.276	-0.169	-1.035	0.000
73	A	336	MET	0	0.010	0.021	2.889	0.336	3.107	1.517	-0.852	-3.436	0.007
74	A	337	GLU	-1	-0.872	-0.962	3.931	5.876	6.349	0.008	-0.079	-0.402	0.000
75	A	338	VAL	0	0.006	-0.008	6.408	-0.479	-0.479	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.016	-0.002	2.798	-5.969	-2.208	2.675	-1.350	-5.086	0.009
77	A	340	MET	0	-0.029	-0.006	2.345	-14.529	-9.804	6.359	-2.950	-8.134	0.002
78	A	341	MET	0	-0.036	-0.003	3.268	-1.011	-1.046	0.012	0.293	-0.270	0.000
79	A	342	GLY	0	0.029	0.015	4.684	-0.422	-0.322	-0.001	-0.009	-0.091	0.000
80	A	343	LEU	0	-0.003	-0.003	1.950	-1.488	-0.814	3.875	-1.320	-3.229	0.007
81	A	344	MET	0	-0.038	-0.012	3.632	0.417	0.692	0.014	-0.047	-0.243	0.000
82	A	345	TRP	0	-0.010	-0.002	7.133	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.812	0.901	1.964	-3.300	-6.001	8.241	-2.273	-3.267	0.024
84	A	347	SER	0	-0.011	-0.013	6.881	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.019	0.010	9.428	0.137	0.137	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.924	-0.950	12.157	0.373	0.373	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.020	-0.024	11.914	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.024	-0.022	13.448	0.193	0.193	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.008	0.000	13.541	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.953	0.989	10.948	-0.368	-0.368	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.008	0.003	5.056	0.281	0.281	0.000	0.000	0.000	0.000
92	A	355	ILE	0	0.001	0.000	7.599	-0.393	-0.393	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.059	0.020	2.183	-5.676	-1.583	3.684	-1.785	-5.992	-0.001
94	A	357	ALA	0	0.033	0.016	3.505	-1.002	-0.421	0.074	-0.249	-0.406	0.000
95	A	358	PRO	0	-0.024	-0.020	6.289	0.576	0.576	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.896	-0.942	9.864	-1.671	-1.671	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.026	-0.026	8.311	0.198	0.198	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.028	-0.010	8.160	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.005	0.019	5.419	-0.146	-0.146	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.786	-0.910	8.671	1.160	1.160	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.902	0.957	9.079	-1.434	-1.434	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-1.015	-1.022	10.445	0.873	0.873	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.892	-0.945	9.860	0.037	0.037	0.000	0.000	0.000	0.000
104	A	367	GLY	0	0.008	-0.003	7.228	-0.213	-0.213	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.906	0.940	7.811	-0.733	-0.733	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.098	-0.034	9.062	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	370	VAL	0	0.029	0.019	6.384	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.944	-0.969	9.015	0.917	0.917	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.016	0.003	7.939	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.028	-0.013	2.718	-1.180	-0.375	4.007	-0.765	-4.048	0.007
111	A	374	LEU	0	-0.023	-0.012	5.274	0.805	0.805	0.000	0.000	0.000	0.000
112	A	375	GLU	-1	-0.888	-0.953	7.640	2.715	2.715	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.019	0.005	2.420	-1.820	-0.695	2.966	-0.763	-3.327	0.005
114	A	377	PHE	0	0.024	0.016	2.376	-0.055	0.364	2.252	-0.506	-2.166	-0.003
115	A	378	ASP	-1	-0.833	-0.916	5.749	1.954	1.954	0.000	0.000	0.000	0.000
116	A	379	MET	0	-0.057	-0.014	7.654	-0.178	-0.178	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.049	0.038	3.141	-2.201	-1.029	0.100	-0.320	-0.953	0.002
118	A	381	LEU	0	0.023	0.041	7.773	-1.049	-1.049	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.018	-0.003	10.631	-0.535	-0.535	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.027	-0.050	10.213	-0.507	-0.507	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.029	-0.039	9.666	-0.352	-0.352	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.064	-0.028	11.629	-0.405	-0.405	0.000	0.000	0.000	0.000
123	A	386	ARG	1	1.005	1.003	15.161	-1.326	-1.326	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.018	-0.008	11.205	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.888	0.952	13.631	-1.239	-1.239	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.938	-0.977	16.442	0.742	0.742	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.067	-0.035	17.855	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.907	0.978	18.828	-0.594	-0.594	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.001	0.025	13.072	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	393	GLN	0	0.041	0.008	16.444	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.051	0.017	13.276	0.136	0.136	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.977	0.974	15.504	0.052	0.052	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.737	-0.838	17.489	0.440	0.440	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.035	0.009	8.465	0.105	0.105	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.027	-0.001	13.177	0.085	0.085	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.041	-0.007	14.551	0.007	0.007	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.064	0.025	12.491	0.057	0.057	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.911	0.960	7.964	0.869	0.869	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.007	0.014	12.073	0.086	0.086	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.032	-0.017	15.109	0.042	0.042	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.042	-0.011	10.147	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.006	-0.010	12.974	0.130	0.130	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.039	-0.014	14.031	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	407	ASN	0	0.009	-0.009	16.813	-0.163	-0.163	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.005	-0.005	13.651	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	409	SER	0	0.018	0.009	15.267	0.066	0.066	0.000	0.000	0.000	0.000
147	A	410	MET	0	-0.067	-0.004	15.675	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.024	-0.004	11.808	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	412	PRO	0	-0.018	-0.015	17.407	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	413	LEU	0	0.058	0.041	17.673	0.029	0.029	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.059	-0.036	19.856	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	415	THR	0	0.018	-0.008	22.337	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	416	ALA	0	-0.001	0.004	24.796	0.010	0.010	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.009	-0.009	28.229	0.002	0.002	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.086	-0.067	26.696	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.785	-0.852	25.523	0.017	0.017	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.016	0.008	27.946	0.013	0.013	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.800	-0.920	28.422	0.139	0.139	0.000	0.000	0.000	0.000
159	A	422	SER	0	-0.033	0.002	27.830	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.053	0.016	25.020	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.800	0.874	26.611	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.888	0.946	27.163	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.044	0.038	20.316	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.016	0.006	23.972	0.025	0.025	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.032	-0.009	26.178	0.021	0.021	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.017	-0.001	21.282	0.001	0.001	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.030	0.025	19.887	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.007	0.008	22.840	0.042	0.042	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.011	0.030	24.406	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	433	VAL	0	0.005	-0.009	18.336	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.037	-0.036	21.439	0.045	0.045	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.905	-0.955	23.200	0.221	0.221	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.087	-0.044	21.976	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.018	0.002	18.551	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	438	VAL	0	-0.008	-0.014	21.960	0.002	0.002	0.000	0.000	0.000	0.000
176	A	439	TRP	0	0.023	0.011	24.354	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.029	-0.025	20.544	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.015	0.001	21.730	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.000	0.002	24.803	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.872	0.930	26.303	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.022	0.002	25.026	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.035	0.001	27.055	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	446	ILE	0	0.008	-0.004	26.821	0.008	0.008	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.030	0.012	31.202	0.001	0.001	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.068	0.015	31.680	0.021	0.021	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.021	0.023	31.991	0.002	0.002	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.019	-0.016	29.440	0.053	0.053	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.029	0.011	27.511	0.033	0.033	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.028	0.010	26.461	0.035	0.035	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.039	-0.021	26.514	0.048	0.048	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.775	0.852	19.815	-0.433	-0.433	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.006	0.007	22.108	0.060	0.060	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.060	0.011	21.389	0.076	0.076	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.075	-0.032	20.996	0.038	0.038	0.000	0.000	0.000	0.000
195	A	458	LEU	0	0.051	0.017	17.025	0.120	0.120	0.000	0.000	0.000	0.000
196	A	459	LEU	0	-0.002	0.004	16.576	0.145	0.145	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.037	-0.021	17.769	0.101	0.101	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.049	-0.023	14.311	0.116	0.116	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.034	0.013	12.289	0.302	0.302	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.010	0.016	13.046	0.257	0.257	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.030	-0.019	13.139	0.317	0.317	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.011	0.019	7.815	0.468	0.468	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.870	0.926	8.952	-1.869	-1.869	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.024	-0.019	9.785	0.267	0.267	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.045	0.010	6.445	0.004	0.004	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.054	0.006	5.371	1.045	1.045	0.000	0.000	0.000	0.000
207	A	470	ASN	0	-0.017	-0.001	5.718	0.025	0.025	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.937	0.975	5.827	-2.945	-2.945	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.052	0.013	1.807	1.343	-2.798	9.509	-3.847	-1.521	-0.009
210	A	473	MET	0	0.036	0.007	2.387	4.902	-2.836	1.620	7.810	-1.692	-0.021
211	A	474	GLU	-1	-0.892	-0.953	5.115	0.633	0.752	-0.001	-0.004	-0.115	0.000
212	A	475	HIS	0	-0.051	-0.015	2.476	-1.694	-0.679	1.003	-0.504	-1.513	-0.001
213	A	476	LEU	0	-0.005	-0.017	1.955	-3.455	-4.051	9.549	-1.815	-7.137	-0.003
214	A	477	LEU	0	0.033	0.008	3.515	-0.387	-0.230	0.027	0.053	-0.236	0.000
215	A	478	ASN	0	-0.019	-0.001	6.049	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	479	MET	0	0.011	-0.003	3.610	-0.292	0.078	0.004	-0.046	-0.328	0.000
217	A	480	LYS	1	0.985	1.002	6.559	0.490	0.490	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.102	-0.040	9.048	0.097	0.097	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.927	0.941	9.110	0.214	0.214	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.078	-0.026	10.234	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	484	VAL	0	0.018	0.034	7.191	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	485	VAL	0	-0.040	-0.014	3.951	-0.449	-0.285	0.000	-0.021	-0.144	0.000
223	A	486	PRO	0	-0.039	-0.024	7.345	0.339	0.339	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.024	0.007	8.502	-0.187	-0.187	0.000	0.000	0.000	0.000
225	A	488	TYR	0	-0.055	-0.051	9.154	-0.160	-0.160	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.828	-0.913	10.225	-1.195	-1.195	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.044	0.029	9.367	-0.234	-0.234	0.000	0.000	0.000	0.000
228	A	491	LEU	0	0.019	0.013	3.571	-0.094	0.224	0.005	-0.040	-0.283	0.000
229	A	492	LEU	0	-0.038	-0.010	7.193	0.331	0.331	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.992	-1.012	9.598	-0.383	-0.383	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.046	-0.018	7.684	0.131	0.131	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.059	-0.033	5.381	0.211	0.211	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.138	-0.055	8.997	0.107	0.107	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.874	-0.912	12.610	0.669	0.669	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:1499:SU4)