FMO DATABASE

FMODB ID: P84YP

Calculation Name: 2YLY-B-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: B

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	-3052316.574812
FMO2-HF: Nuclear repulsion	2955324.040104
FMO2-HF: Total energy	-96992.534708
FMO2-MP2: Total energy	-97263.657754

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.
-70.949	-49.324	80.312	-25.108	-76.827	0.054

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

Summations of interaction energy for fragment #235(B: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.
-70.949	-49.324	80.312	-25.108	-76.827	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.045

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	B	264	SER	1	0.864	0.912	29.812	-0.030	-0.030	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.175	0.073	26.435	-0.023	-0.023	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.925	-0.953	25.275	-0.012	-0.012	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.002	-0.010	25.533	-0.033	-0.033	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.010	0.039	22.155	-0.030	-0.030	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.032	0.021	20.701	-0.028	-0.028	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.037	-0.001	20.666	-0.026	-0.026	0.000	0.000	0.000	0.000
8	B	271	THR	0	-0.014	-0.038	21.539	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.001	-0.015	17.045	-0.053	-0.053	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.055	-0.017	16.718	-0.063	-0.063	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.913	-0.967	17.309	-0.406	-0.406	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.057	-0.030	16.657	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.962	-0.985	11.986	-0.846	-0.846	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.030	0.000	8.855	-0.023	-0.023	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.025	0.001	10.614	0.021	0.021	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.041	0.000	7.683	-0.578	-0.578	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.018	-0.007	4.731	0.274	0.330	-0.001	-0.001	-0.054	0.000
18	B	281	LEU	0	-0.006	0.008	6.840	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.059	-0.045	6.594	-0.341	-0.341	0.000	0.000	0.000	0.000
20	B	283	SER	0	0.004	-0.011	9.272	0.359	0.359	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.895	0.922	12.251	1.294	1.294	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.043	0.026	14.415	0.140	0.140	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.027	0.027	16.902	-0.104	-0.104	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.011	-0.016	15.721	-0.017	-0.017	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.023	0.018	16.924	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.069	0.044	9.822	-0.207	-0.207	0.000	0.000	0.000	0.000
27	B	290	THR	0	-0.070	-0.048	11.834	0.039	0.039	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.831	-0.936	9.110	-0.715	-0.715	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.066	0.034	7.987	-0.230	-0.230	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.022	-0.001	9.020	-0.270	-0.270	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.009	0.064	6.011	-0.593	-0.593	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.084	0.026	2.395	-3.636	-2.219	2.743	-0.791	-3.369	0.003
33	B	296	MET	0	-0.073	-0.017	5.216	-0.335	-0.335	0.000	0.000	0.000	0.000
34	B	297	SER	0	-0.063	-0.060	6.658	-0.164	-0.164	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.000	0.011	1.884	-2.187	-4.004	10.915	-1.872	-7.227	0.006
36	B	299	THR	0	0.013	-0.006	2.507	-5.694	-3.821	3.339	-1.391	-3.820	-0.013
37	B	300	LYS	1	0.864	0.962	3.372	3.429	3.304	0.011	0.345	-0.231	0.000
38	B	301	LEU	0	-0.042	-0.041	2.044	0.215	-0.086	4.549	-1.152	-3.096	0.008
39	B	302	ALA	0	-0.007	0.002	2.267	-2.596	-1.196	1.329	-0.776	-1.953	0.000
40	B	303	ASP	-1	-0.843	-0.923	4.258	-2.098	-1.799	0.005	-0.073	-0.231	0.000
41	B	304	LYS	1	0.873	0.927	6.830	4.186	4.186	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.860	-0.932	2.008	-29.990	-25.938	4.160	-4.533	-3.678	-0.063
43	B	306	LEU	0	0.026	0.008	5.823	1.350	1.350	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.011	0.018	8.342	0.604	0.604	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.050	-0.031	8.328	0.598	0.598	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.025	0.019	7.268	0.535	0.535	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.108	0.053	10.293	0.356	0.356	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.058	-0.028	13.477	0.205	0.205	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.028	-0.020	11.921	0.172	0.172	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.012	-0.010	13.886	0.142	0.142	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.879	0.939	15.534	0.596	0.596	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.905	0.958	15.407	0.883	0.883	0.000	0.000	0.000	0.000
53	B	316	ILE	0	0.002	0.027	15.152	0.048	0.048	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.029	-0.031	19.446	0.013	0.013	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.038	0.014	23.171	0.044	0.044	0.000	0.000	0.000	0.000
56	B	319	PHE	0	-0.005	-0.002	17.253	0.031	0.031	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.023	-0.001	21.618	0.017	0.017	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.929	-0.946	23.747	-0.081	-0.081	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.067	-0.020	21.655	0.029	0.029	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.041	0.024	24.952	-0.046	-0.046	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.055	0.025	22.323	0.029	0.029	0.000	0.000	0.000	0.000
62	B	325	PHE	0	-0.002	0.000	21.396	0.015	0.015	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.836	-0.898	20.430	0.290	0.290	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.053	-0.036	19.046	0.020	0.020	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.064	0.031	16.455	0.035	0.035	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.980	0.984	15.547	-0.316	-0.316	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.105	-0.037	15.337	0.174	0.174	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.037	0.017	12.437	0.214	0.214	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.882	-0.947	11.067	0.747	0.747	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.040	-0.021	10.702	0.377	0.377	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.054	-0.026	9.436	0.224	0.224	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.090	0.054	3.283	0.431	1.209	0.016	-0.102	-0.692	0.000
73	B	336	MET	0	0.017	0.021	2.025	0.808	1.455	6.546	-1.591	-5.603	0.012
74	B	337	GLU	-1	-0.860	-0.957	4.013	3.943	4.461	0.003	-0.079	-0.442	0.000
75	B	338	VAL	0	0.007	-0.003	6.029	-0.677	-0.677	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.013	-0.009	2.575	-4.004	-2.201	4.449	-1.527	-4.725	0.008
77	B	340	MET	0	-0.010	0.001	2.169	-9.479	-7.633	7.493	-2.623	-6.716	-0.021
78	B	341	MET	0	-0.025	-0.005	3.189	0.096	-0.057	0.038	0.400	-0.285	0.000
79	B	342	GLY	0	-0.006	-0.004	4.824	-0.163	-0.163	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.004	0.003	2.372	-1.466	0.262	0.854	-0.648	-1.933	0.003
81	B	344	MET	0	-0.027	-0.017	4.092	0.243	0.459	0.002	-0.041	-0.176	0.000
82	B	345	TRP	0	0.002	0.009	7.381	-0.029	-0.029	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.823	0.927	2.294	-3.432	-3.932	4.151	-1.273	-2.377	0.016
84	B	347	SER	0	0.036	0.000	7.398	-0.052	-0.052	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.032	0.001	9.864	0.087	0.087	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.928	-0.953	12.569	0.306	0.306	0.000	0.000	0.000	0.000
87	B	350	HIS	0	0.020	-0.015	13.091	-0.065	-0.065	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.054	-0.036	14.055	0.149	0.149	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.001	0.000	13.830	-0.113	-0.113	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.965	0.990	11.073	-0.290	-0.290	0.000	0.000	0.000	0.000
91	B	354	LEU	0	-0.026	-0.008	5.321	0.278	0.278	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.002	0.010	7.808	-0.439	-0.439	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.024	0.007	2.490	-5.791	-1.488	3.103	-1.496	-5.911	0.003
94	B	357	ALA	0	0.041	0.020	3.766	-1.180	-0.812	0.019	-0.130	-0.257	0.000
95	B	358	PRO	0	-0.020	-0.018	6.560	0.567	0.567	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.818	-0.919	9.975	-2.438	-2.438	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.022	-0.006	5.753	-0.190	-0.190	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.021	-0.004	7.878	0.069	0.069	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.031	0.026	5.672	-0.137	-0.137	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.860	-0.946	8.470	0.851	0.851	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.956	0.981	9.300	-1.278	-1.278	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.909	-0.937	11.119	0.530	0.530	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.932	-0.979	9.505	-0.244	-0.244	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.057	0.018	6.748	-0.187	-0.187	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.792	0.881	7.541	-0.575	-0.575	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.091	-0.025	9.060	-0.023	-0.023	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.030	0.023	5.224	-0.214	-0.214	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.954	-0.984	8.072	1.161	1.161	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.091	0.047	7.259	0.120	0.120	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.049	-0.014	2.397	-0.062	-0.139	5.402	-0.744	-4.581	0.000
111	B	374	LEU	0	-0.027	-0.026	4.310	1.004	1.135	0.000	-0.021	-0.109	0.000
112	B	375	GLU	-1	-0.896	-0.942	6.924	2.496	2.496	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.021	0.009	2.922	-2.770	-0.283	0.390	-0.826	-2.051	0.008
114	B	377	PHE	0	0.004	-0.010	2.031	0.096	-0.567	3.016	-0.539	-1.814	0.000
115	B	378	ASP	-1	-0.898	-0.941	5.940	1.789	1.789	0.000	0.000	0.000	0.000
116	B	379	MET	0	-0.041	-0.009	7.884	-0.152	-0.152	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.058	0.041	3.447	-1.779	-0.943	0.020	-0.166	-0.690	0.001
118	B	381	LEU	0	0.012	0.043	8.064	-0.966	-0.966	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.006	0.018	10.978	-0.488	-0.488	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.011	-0.043	10.379	-0.443	-0.443	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.015	-0.038	9.933	-0.338	-0.338	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.113	-0.075	11.811	-0.396	-0.396	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.879	0.938	15.294	-1.236	-1.236	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.051	0.020	11.297	-0.186	-0.186	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.912	0.957	13.937	-1.063	-1.063	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.910	-0.945	16.832	0.821	0.821	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.034	-0.010	18.375	-0.073	-0.073	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.933	0.979	18.993	-0.506	-0.506	0.000	0.000	0.000	0.000
129	B	392	LEU	0	0.003	0.020	13.218	-0.043	-0.043	0.000	0.000	0.000	0.000
130	B	393	GLN	0	0.022	0.007	16.815	-0.080	-0.080	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.062	0.023	13.794	0.112	0.112	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.979	0.975	15.776	0.048	0.048	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.726	-0.836	17.730	0.404	0.404	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.045	0.015	8.709	0.088	0.088	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.017	0.005	13.352	0.070	0.070	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.036	-0.004	14.663	0.004	0.004	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.055	0.021	12.421	0.055	0.055	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.905	0.964	6.881	0.853	0.853	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.051	0.021	11.869	0.096	0.096	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.028	-0.017	14.788	0.046	0.046	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.039	-0.010	9.750	0.013	0.013	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.010	-0.009	12.798	0.147	0.147	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.027	-0.008	13.837	0.003	0.003	0.000	0.000	0.000	0.000
144	B	407	ASN	0	0.014	-0.015	16.502	-0.143	-0.143	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.036	-0.012	13.750	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.023	0.003	15.413	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.019	0.027	18.135	-0.086	-0.086	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.040	0.016	19.763	-0.028	-0.028	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.019	0.012	17.798	-0.059	-0.059	0.000	0.000	0.000	0.000
150	B	413	LEU	0	0.012	0.022	21.013	-0.051	-0.051	0.000	0.000	0.000	0.000
151	B	414	VAL	0	-0.009	-0.012	23.708	-0.046	-0.046	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.057	-0.037	23.358	-0.031	-0.031	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.001	0.007	23.875	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.080	-0.035	25.853	-0.052	-0.052	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.045	-0.023	26.639	-0.055	-0.055	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.833	-0.900	28.521	0.238	0.238	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.017	0.010	29.177	-0.026	-0.026	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.804	-0.912	30.657	0.112	0.112	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.068	-0.051	24.668	0.001	0.001	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.014	-0.014	25.650	0.020	0.020	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.840	0.899	26.723	-0.206	-0.206	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.876	0.940	27.342	-0.048	-0.048	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.020	0.021	20.344	-0.014	-0.014	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.011	0.002	23.733	0.024	0.024	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.046	-0.014	25.911	0.010	0.010	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.030	0.008	21.024	0.002	0.002	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.016	0.016	19.461	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.008	0.009	22.488	0.037	0.037	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.019	0.033	24.254	-0.011	-0.011	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.002	-0.011	18.229	-0.024	-0.024	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.028	-0.033	21.374	0.040	0.040	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.915	-0.958	23.033	0.215	0.215	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.093	-0.046	22.063	-0.019	-0.019	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.015	-0.002	18.548	-0.021	-0.021	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.011	-0.011	21.978	0.001	0.001	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.007	0.000	24.797	-0.018	-0.018	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.034	-0.026	20.715	-0.019	-0.019	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.036	0.007	21.483	0.003	0.003	0.000	0.000	0.000	0.000
179	B	442	ALA	0	-0.001	0.004	24.995	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.872	0.931	26.689	-0.085	-0.085	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.009	0.006	25.430	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.036	0.000	27.455	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	446	ILE	0	0.009	-0.005	27.015	0.007	0.007	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.023	0.007	31.454	0.002	0.002	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.037	-0.002	31.791	0.018	0.018	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.027	0.027	31.959	0.001	0.001	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.028	-0.011	29.498	0.050	0.050	0.000	0.000	0.000	0.000
188	B	451	GLN	0	0.001	0.018	27.657	0.027	0.027	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.028	0.008	26.482	0.029	0.029	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.039	-0.021	26.511	0.045	0.045	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.751	0.843	19.931	-0.399	-0.399	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.005	0.009	22.057	0.053	0.053	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.062	0.011	21.382	0.066	0.066	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.064	-0.024	21.125	0.031	0.031	0.000	0.000	0.000	0.000
195	B	458	LEU	0	0.054	0.016	16.979	0.112	0.112	0.000	0.000	0.000	0.000
196	B	459	LEU	0	-0.017	-0.002	16.511	0.133	0.133	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.033	-0.018	17.527	0.100	0.100	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.037	-0.018	14.305	0.128	0.128	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.020	0.007	12.099	0.281	0.281	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.014	0.014	12.678	0.250	0.250	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.019	-0.014	13.248	0.357	0.357	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.020	0.022	7.645	0.494	0.494	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.882	0.938	8.743	-1.822	-1.822	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.028	-0.018	9.812	0.352	0.352	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.053	0.013	6.621	0.130	0.130	0.000	0.000	0.000	0.000
206	B	469	SER	0	-0.027	-0.016	5.464	1.463	1.463	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.014	-0.009	5.249	0.265	0.265	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.969	0.987	6.723	-3.306	-3.306	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.068	0.036	2.915	-0.623	0.026	1.185	-0.374	-1.460	0.006
210	B	473	MET	0	-0.034	-0.028	2.132	-1.888	-6.811	9.682	-0.688	-4.071	-0.027
211	B	474	GLU	-1	-0.893	-0.952	4.302	1.187	1.337	-0.001	-0.009	-0.141	0.000
212	B	475	HIS	0	0.009	0.011	2.288	-2.347	-0.679	3.486	-1.203	-3.951	0.003
213	B	476	LEU	0	-0.032	-0.033	2.169	-4.793	-2.288	2.824	-1.650	-3.679	-0.008
214	B	477	LEU	0	-0.018	-0.017	2.936	0.834	0.173	0.178	0.812	-0.328	0.001
215	B	478	ASN	0	-0.056	-0.006	6.076	-0.153	-0.153	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.006	0.028	3.284	-1.779	-0.664	0.406	-0.346	-1.176	0.000
217	B	480	LYS	1	0.902	0.941	6.843	0.884	0.884	0.000	0.000	0.000	0.000
218	B	481	CYS	0	0.085	0.020	8.943	-0.206	-0.206	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.915	0.960	10.443	0.958	0.958	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.006	-0.011	5.266	-0.311	-0.311	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.060	0.032	6.649	-0.270	-0.270	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.028	-0.004	8.152	0.128	0.128	0.000	0.000	0.000	0.000
223	B	486	PRO	0	0.048	0.030	8.413	0.155	0.155	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.033	0.022	6.471	0.025	0.025	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.091	-0.045	9.634	0.177	0.177	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.884	-0.938	12.851	-0.704	-0.704	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.007	0.003	10.464	0.004	0.004	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.050	-0.029	11.393	0.121	0.121	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.067	-0.036	14.785	0.081	0.081	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.906	-0.953	16.953	-0.985	-0.985	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.119	-0.040	17.001	0.039	0.039	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.089	-0.041	19.737	0.075	0.075	0.000	0.000	0.000	0.000
233	B	496	ASN	0	0.014	-0.002	22.115	-0.062	-0.062	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.955	-0.964	23.847	-0.457	-0.457	0.000	0.000	0.000	0.000

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