FMO DATABASE

FMODB ID: XYQV2

Calculation Name: 1XP6-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-2-(4-{2-[(3s,4s)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

ligand 3-letter code: AIU

PDB ID: 1XP6

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	AIU=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3176495.278859
FMO2-HF: Nuclear repulsion	3077372.044784
FMO2-HF: Total energy	-99123.234075
FMO2-MP2: Total energy	-99402.079341

3D Structure

Snapshot

Ligand structure

AIU

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.
-339.940	-299.811	118.385	-53.057	-105.459	0.246

Interactive mode: IFIE and PIEDA for fragment #237(A:600:AIU)

Summations of interaction energy for fragment #237(A:600:AIU)

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.
-339.94	-299.811	118.385	-53.057	-105.459	-0.246

Interaction energy analysis for fragmet #237(A:600:AIU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.816

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	0.858	0.910	29.644	9.604	9.604	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.136	0.068	24.946	0.243	0.243	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.016	-0.001	29.106	-0.023	-0.023	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.109	0.050	26.855	-0.307	-0.307	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.895	-0.961	25.786	-9.276	-9.276	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.005	-0.007	25.869	-0.267	-0.267	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.002	0.024	21.985	-0.445	-0.445	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.032	0.014	21.311	-0.486	-0.486	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.002	0.010	20.697	-0.235	-0.235	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.014	0.005	21.208	-0.264	-0.264	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.042	-0.032	17.035	-0.578	-0.578	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.032	-0.023	16.355	-0.537	-0.537	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.930	-0.959	16.853	-11.982	-11.982	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.094	-0.047	15.784	-0.324	-0.324	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.801	-0.875	11.505	-18.044	-18.044	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.029	0.002	8.324	0.045	0.045	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.003	-0.004	10.141	0.822	0.822	0.000	0.000	0.000	0.000
18	A	326	ILE	0	-0.003	-0.009	7.691	-1.665	-1.665	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.033	-0.006	6.314	1.066	1.066	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.044	0.013	7.436	0.544	0.544	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.002	-0.002	7.139	-2.436	-2.436	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.915	-0.977	8.255	-21.654	-21.654	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.070	-0.045	10.343	-0.463	-0.463	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.794	-0.855	13.016	-13.001	-13.001	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.021	-0.003	16.163	0.097	0.097	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.092	-0.090	17.196	0.706	0.706	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.829	0.894	18.437	13.344	13.344	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.018	-0.006	18.361	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.055	0.014	11.111	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.034	-0.023	15.090	-0.720	-0.720	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.839	-0.886	16.040	-14.000	-14.000	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.013	0.021	12.150	-0.636	-0.636	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.004	-0.001	9.096	-1.089	-1.089	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.058	0.033	6.268	-1.191	-1.191	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.030	0.005	3.299	-3.973	-2.391	0.605	-0.546	-1.641	0.001
36	A	344	GLY	0	-0.019	0.003	4.450	-4.989	-4.806	-0.001	-0.016	-0.166	0.000
37	A	345	LEU	0	0.034	0.021	6.806	-2.687	-2.687	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.011	-0.002	2.356	-7.750	-3.980	4.210	-1.855	-6.124	0.012
39	A	347	THR	0	0.003	-0.023	2.091	-11.432	-7.353	5.631	-3.359	-6.350	-0.015
40	A	348	ASN	0	-0.064	-0.037	3.308	-7.627	-7.653	0.045	0.657	-0.676	-0.002
41	A	349	LEU	0	-0.050	-0.008	2.353	-1.313	0.338	1.248	-0.546	-2.352	0.003
42	A	350	ALA	0	0.042	0.018	3.029	-4.751	-1.190	1.955	-1.310	-4.207	0.008
43	A	351	ASP	-1	-0.846	-0.910	1.594	-122.174	-126.091	23.045	-11.426	-7.702	-0.114
44	A	352	ARG	1	0.885	0.935	3.929	33.036	33.465	0.001	-0.085	-0.345	0.000
45	A	353	GLU	-1	-0.817	-0.895	1.680	-67.523	-68.773	16.874	-9.455	-6.169	-0.116
46	A	354	LEU	0	-0.006	0.011	2.110	3.163	1.706	5.383	-0.660	-3.266	-0.004
47	A	355	VAL	0	0.030	0.005	4.963	3.363	3.466	-0.001	-0.004	-0.099	0.000
48	A	356	HIS	0	-0.019	-0.016	8.311	3.490	3.490	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.036	-0.001	5.307	2.143	2.143	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.062	0.033	7.270	2.048	2.048	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.038	-0.022	9.969	2.091	2.091	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.005	-0.005	10.936	0.855	0.855	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.044	0.020	11.251	1.236	1.236	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.931	0.962	13.177	19.026	19.026	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.886	0.954	15.788	15.283	15.283	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.026	0.008	15.427	0.858	0.858	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.024	-0.036	18.101	0.164	0.164	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.025	0.017	21.093	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.030	0.022	12.241	0.037	0.037	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.000	-0.009	16.918	-0.241	-0.241	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.959	-0.975	18.779	-11.513	-11.513	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.066	-0.004	17.006	0.346	0.346	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.087	-0.053	19.078	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.044	0.022	14.743	-0.330	-0.330	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.045	-0.031	14.506	-0.439	-0.439	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.798	-0.927	14.395	-15.656	-15.656	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.041	-0.033	13.305	-1.503	-1.503	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.009	0.005	9.323	-1.562	-1.562	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.025	-0.003	9.646	-2.644	-2.644	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.044	-0.021	11.116	-1.013	-1.013	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.015	0.003	7.144	-1.022	-1.022	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.938	-0.982	6.387	-32.025	-32.025	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.101	-0.038	7.024	-1.339	-1.339	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.037	0.019	8.887	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.030	0.010	2.086	-12.544	-8.375	5.940	-2.169	-7.940	-0.023
76	A	384	LEU	0	-0.001	0.003	2.175	-2.882	-0.666	1.684	-0.601	-3.299	-0.005
77	A	385	GLU	-1	-0.816	-0.923	5.503	-17.341	-17.341	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.014	-0.002	7.112	2.152	2.152	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.012	-0.003	2.469	-2.412	1.438	1.601	-1.361	-4.091	0.008
80	A	388	MET	0	-0.051	-0.014	2.701	1.885	5.219	0.804	-1.060	-3.078	-0.004
81	A	389	ILE	0	0.010	-0.004	3.955	2.095	2.244	0.000	-0.006	-0.143	0.000
82	A	390	GLY	0	0.043	0.015	5.325	1.204	1.204	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.018	0.000	2.869	-2.416	0.459	1.217	-0.893	-3.199	0.006
84	A	392	VAL	0	-0.031	-0.004	4.917	0.339	0.441	-0.001	-0.011	-0.090	0.000
85	A	393	TRP	0	0.019	0.010	7.827	0.810	0.810	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.859	0.927	2.228	16.491	18.752	1.867	-1.719	-2.410	0.024
87	A	395	SER	0	-0.028	-0.016	7.789	0.328	0.328	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.005	0.041	10.485	0.581	0.581	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.966	-0.979	13.424	-10.894	-10.894	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.030	-0.010	12.807	0.384	0.384	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.008	-0.013	14.244	-0.286	-0.286	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.032	-0.010	14.352	0.124	0.124	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.902	0.943	11.397	11.784	11.784	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.029	0.013	5.318	0.096	0.096	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.014	-0.011	8.702	-0.243	-0.243	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.011	0.000	2.307	-5.888	-1.886	4.161	-1.478	-6.685	0.013
97	A	405	ALA	0	0.053	0.020	4.389	-3.300	-3.069	0.000	-0.021	-0.210	0.000
98	A	406	PRO	0	0.019	0.013	6.971	1.053	1.053	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	0.013	9.841	0.169	0.169	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.029	-0.019	5.465	-0.263	-0.263	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.022	0.022	8.276	-0.155	-0.155	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.037	-0.020	6.665	0.175	0.175	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.797	-0.901	9.808	-12.919	-12.919	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.852	0.871	9.841	12.503	12.503	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.072	-0.044	10.447	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.074	0.049	10.273	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.086	0.048	6.878	-0.966	-0.966	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.883	0.936	7.451	11.826	11.826	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.099	-0.042	9.097	0.356	0.356	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.029	-0.010	5.378	-0.307	-0.307	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.875	-0.930	7.015	-18.915	-18.915	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.071	0.052	6.454	-2.141	-2.141	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.052	-0.019	2.129	-4.215	-3.094	1.881	-0.592	-2.410	0.000
114	A	422	VAL	0	-0.062	-0.034	4.444	1.484	1.593	-0.001	-0.004	-0.104	0.000
115	A	423	GLU	-1	-0.831	-0.923	7.113	-16.131	-16.131	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.006	0.001	2.686	-2.351	0.706	1.415	-1.201	-3.271	0.015
117	A	425	PHE	0	0.034	-0.003	3.191	0.582	1.322	0.018	-0.084	-0.674	0.000
118	A	426	ASP	-1	-0.771	-0.860	6.822	-13.004	-13.004	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.051	-0.008	7.406	0.790	0.790	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.068	0.024	4.067	-0.296	0.447	0.045	-0.121	-0.667	0.000
121	A	429	LEU	0	-0.027	-0.007	8.476	0.487	0.487	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.022	-0.003	10.953	0.518	0.518	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.003	-0.010	10.220	0.365	0.365	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.010	0.010	10.382	0.423	0.423	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.080	-0.035	12.067	0.517	0.517	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.970	0.982	15.234	11.062	11.062	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.047	0.006	10.822	0.347	0.347	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.956	0.957	14.641	11.634	11.634	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.089	-0.037	17.581	0.356	0.356	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.067	-0.029	18.611	0.193	0.193	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.012	0.011	19.911	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.046	-0.015	14.150	0.137	0.137	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.007	0.005	17.869	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.058	0.023	15.720	-0.378	-0.378	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.886	-0.956	16.351	-11.230	-11.230	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.758	-0.859	18.430	-10.686	-10.686	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.010	-0.006	8.901	-0.444	-0.444	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.012	0.010	13.755	-0.667	-0.667	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.037	-0.008	14.941	-0.242	-0.242	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.004	-0.008	14.242	-0.300	-0.300	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.815	0.896	9.030	18.206	18.206	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.045	0.011	12.695	-1.196	-1.196	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.018	-0.006	15.562	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.029	-0.006	10.429	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.026	0.001	11.174	-0.527	-0.527	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.016	0.003	13.333	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.002	-0.006	16.608	0.749	0.749	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.078	-0.071	12.632	0.795	0.795	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.065	0.022	13.920	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.005	0.015	14.629	0.470	0.470	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.071	-0.049	18.196	0.766	0.766	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.012	-0.005	15.021	0.550	0.550	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.005	0.027	16.198	-0.308	-0.308	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.009	-0.017	18.383	0.645	0.645	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.059	0.022	20.884	0.727	0.727	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.034	-0.021	23.724	0.060	0.060	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.011	0.012	25.097	0.398	0.398	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.069	0.027	27.479	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.008	1.009	23.377	11.774	11.774	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.015	0.016	22.698	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.027	-0.025	24.099	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.924	-0.965	26.656	-9.908	-9.908	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.772	-0.885	20.349	-13.234	-13.234	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.925	0.960	21.948	11.739	11.739	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.865	-0.924	23.444	-9.955	-9.955	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.033	-0.058	21.938	0.602	0.602	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.033	0.021	18.657	0.003	0.003	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.002	-0.002	22.179	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.882	0.976	24.663	10.420	10.420	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.056	-0.024	21.455	0.224	0.224	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.016	-0.021	19.608	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.868	-0.922	23.270	-10.036	-10.036	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.832	0.937	25.399	9.958	9.958	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.000	-0.004	19.266	0.158	0.158	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.025	-0.012	23.123	0.056	0.056	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.903	-0.962	24.755	-9.193	-9.193	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.079	-0.053	23.081	0.281	0.281	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.018	0.006	19.741	0.185	0.185	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.007	0.008	23.784	0.227	0.227	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.005	0.006	26.894	0.352	0.352	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.022	-0.014	21.763	0.242	0.242	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.054	-0.013	22.886	0.292	0.292	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.006	-0.008	27.122	0.234	0.234	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.939	0.982	25.925	9.396	9.396	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.043	-0.017	27.097	0.129	0.129	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.024	-0.008	29.240	0.120	0.120	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.020	0.000	26.470	0.126	0.126	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.026	-0.005	31.203	0.024	0.024	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.065	0.016	32.152	-0.175	-0.175	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.009	-0.014	32.190	-0.149	-0.149	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.037	0.018	29.376	-0.190	-0.190	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.007	0.016	28.011	-0.366	-0.366	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.039	0.034	27.030	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.050	-0.014	27.041	-0.305	-0.305	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.769	0.845	20.894	9.816	9.816	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.034	0.014	22.538	-0.382	-0.382	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.027	0.011	22.153	-0.414	-0.414	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.054	-0.040	21.330	-0.445	-0.445	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.007	-0.007	17.861	-0.386	-0.386	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.050	0.023	17.356	-0.580	-0.580	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.021	-0.008	18.277	-0.440	-0.440	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.066	-0.029	13.549	-0.310	-0.310	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.050	0.022	13.323	-0.605	-0.605	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.019	0.007	14.205	-0.747	-0.747	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.008	-0.014	13.427	-0.651	-0.651	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	0.002	8.590	-0.506	-0.506	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.948	1.013	9.224	16.796	16.796	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.046	-0.014	9.553	-1.165	-1.165	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.008	-0.013	6.743	-0.387	-0.387	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.059	0.030	5.184	-1.784	-1.784	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.023	0.006	5.352	-2.784	-2.784	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.933	0.966	6.610	16.317	16.317	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.034	0.016	2.334	-1.232	-0.618	2.798	-1.661	-1.751	0.009
214	A	522	MET	0	-0.021	-0.012	2.990	-2.994	-3.773	0.235	1.704	-1.159	-0.004
215	A	523	GLU	-1	-0.956	-0.988	5.117	-19.980	-19.918	-0.001	-0.005	-0.056	0.000
216	A	524	HIS	0	-0.045	0.001	1.833	-25.462	-30.111	17.096	-6.364	-6.083	-0.059
217	A	525	LEU	0	0.030	-0.009	2.834	-8.760	-3.075	1.861	-1.584	-5.962	0.012
218	A	526	TYR	0	-0.004	0.002	4.677	-2.947	-2.679	0.000	-0.019	-0.250	0.000
219	A	527	SER	0	-0.044	-0.024	6.957	2.645	2.645	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.087	-0.028	5.172	1.830	1.830	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.949	0.969	6.745	29.090	29.090	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.068	-0.011	1.853	-3.406	-4.032	4.378	-1.350	-2.402	0.003
223	A	531	LYS	1	0.948	0.950	1.942	59.330	57.702	10.511	-2.739	-6.144	0.000
224	A	532	ASN	0	0.029	0.008	2.957	-8.682	-7.170	0.220	-0.601	-1.132	-0.007
225	A	533	VAL	0	-0.015	0.011	5.409	4.369	4.369	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.015	-0.007	5.346	-2.578	-2.578	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.005	0.025	5.649	-4.169	-4.169	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.027	0.012	2.667	-3.469	-1.984	0.719	-0.346	-1.858	-0.005
229	A	537	TYR	0	0.061	0.037	5.436	1.307	1.307	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.831	-0.941	8.717	-22.507	-22.507	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.037	-0.014	2.472	-0.696	-0.426	0.944	-0.152	-1.062	-0.002
232	A	540	LEU	0	-0.030	-0.027	4.427	0.003	0.150	-0.001	-0.006	-0.140	0.000
233	A	541	LEU	0	-0.039	-0.024	7.207	2.020	2.020	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.988	-0.986	9.229	-19.135	-19.135	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.115	-0.048	4.261	0.051	0.152	-0.001	-0.008	-0.092	0.000
236	A	544	LEU	-1	-0.948	-0.968	9.971	-17.413	-17.413	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:AIU)