FMO DATABASE

FMODB ID: 6X1ZP

Calculation Name: 1XP9-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2s)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

ligand 3-letter code: AIJ

PDB ID: 1XP9

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (antagonist templeate: 1YIM)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge	AIJ=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3176234.06788
FMO2-HF: Nuclear repulsion	3077073.584509
FMO2-HF: Total energy	-99160.483371
FMO2-MP2: Total energy	-99439.341662

3D Structure

Snapshot

Ligand structure

AIJ

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.
-335.645	-292.852	110.685	-52.077	-101.401	0.263

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

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

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.
-335.645	-292.852	110.685	-52.077	-101.401	-0.263

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / 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	309	SER	1	0.852	30.107	9.516	9.516	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.123	24.805	0.283	0.283	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.014	29.033	0.006	0.006	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.108	26.908	-0.313	-0.313	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.896	25.773	-9.134	-9.134	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.012	26.022	-0.221	-0.221	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.001	21.871	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.015	21.316	-0.456	-0.456	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.028	20.782	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.013	21.108	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.027	17.067	-0.511	-0.511	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.038	16.357	-0.581	-0.581	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.941	16.922	-11.884	-11.884	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.090	15.762	-0.341	-0.341	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.785	11.337	-17.819	-17.819	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.033	8.314	0.034	0.034	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.001	10.081	0.820	0.820	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.008	7.666	-1.656	-1.656	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.029	6.276	1.012	1.012	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.032	7.488	0.579	0.579	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.001	7.134	-2.487	-2.487	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.913	8.194	-22.049	-22.049	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.067	10.366	-0.537	-0.537	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.801	12.931	-13.224	-13.224	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.006	15.914	0.040	0.040	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.094	17.086	0.699	0.699	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.838	18.399	14.289	14.289	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.016	18.249	-0.201	-0.201	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.055	11.227	-0.562	-0.562	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.020	15.159	-0.742	-0.742	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.873	16.235	-14.172	-14.172	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.006	12.086	-0.686	-0.686	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.013	9.127	-0.601	-0.601	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.046	6.330	-1.092	-1.092	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.030	3.592	-3.876	-2.471	0.256	-0.324	-1.339	0.000
36	A	344	GLY	0	0.045	4.358	-5.982	-5.741	0.000	-0.024	-0.216	0.000
37	A	345	LEU	0	0.001	6.686	-2.440	-2.440	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.025	2.410	-7.129	-3.362	3.754	-1.780	-5.741	0.012
39	A	347	THR	0	-0.001	2.081	-13.377	-9.903	7.423	-3.973	-6.924	-0.016
40	A	348	ASN	0	-0.035	3.155	-6.712	-6.939	0.060	0.941	-0.774	-0.003
41	A	349	LEU	0	-0.057	2.514	-1.180	0.432	1.288	-0.543	-2.358	0.003
42	A	350	ALA	0	0.041	2.994	-4.502	-0.719	1.956	-1.390	-4.349	0.008
43	A	351	ASP	-1	-0.849	1.594	-125.076	-129.438	24.877	-12.154	-8.361	-0.128
44	A	352	ARG	1	0.887	3.525	34.540	34.832	0.005	0.041	-0.338	-0.001
45	A	353	GLU	-1	-0.759	1.686	-65.117	-67.192	17.545	-9.261	-6.210	-0.115
46	A	354	LEU	0	0.004	2.179	2.559	1.939	3.464	-0.526	-2.318	-0.005
47	A	355	VAL	0	0.039	5.389	3.467	3.526	-0.001	-0.001	-0.056	0.000
48	A	356	HIS	0	-0.029	8.088	3.691	3.691	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.048	6.118	2.111	2.111	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.041	8.312	2.088	2.088	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.018	10.650	1.898	1.898	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.011	11.464	0.851	0.851	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.049	12.195	1.235	1.235	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.934	14.078	18.476	18.476	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.891	16.634	14.999	14.999	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.010	15.667	0.821	0.821	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.039	18.510	0.186	0.186	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.016	21.987	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.033	13.493	0.020	0.020	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.001	18.251	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.975	20.004	-11.417	-11.417	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.057	18.130	0.362	0.362	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.064	20.165	-0.226	-0.226	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.051	15.600	-0.287	-0.287	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.071	15.608	-0.528	-0.528	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.809	15.224	-15.409	-15.409	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.041	14.556	-1.331	-1.331	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.012	10.109	-1.407	-1.407	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.003	10.551	-2.539	-2.539	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.050	11.853	-0.889	-0.889	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.010	8.424	-0.894	-0.894	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.933	6.998	-31.215	-31.215	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.100	8.000	-1.060	-1.060	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.023	10.143	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.029	2.316	-13.013	-8.227	3.788	-2.104	-6.470	-0.023
76	A	384	LEU	0	0.011	2.190	-2.971	-0.815	1.625	-0.575	-3.206	-0.004
77	A	385	GLU	-1	-0.806	5.488	-16.693	-16.693	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.006	7.009	2.058	2.058	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.020	2.592	-2.409	1.511	1.544	-1.364	-4.100	0.010
80	A	388	MET	0	-0.046	2.730	1.786	5.283	0.797	-1.199	-3.095	-0.005
81	A	389	ILE	0	0.017	3.945	1.877	2.017	0.001	-0.009	-0.132	0.000
82	A	390	GLY	0	0.048	5.486	1.055	1.055	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.007	2.910	-2.565	0.260	1.015	-0.835	-3.004	0.006
84	A	392	VAL	0	-0.042	4.954	0.178	0.280	-0.001	-0.011	-0.091	0.000
85	A	393	TRP	0	0.024	7.859	0.767	0.767	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.775	2.257	17.044	19.320	1.733	-1.658	-2.351	0.022
87	A	395	SER	0	-0.019	7.806	0.204	0.204	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.015	10.535	0.603	0.603	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.960	13.443	-10.820	-10.820	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.038	12.617	0.389	0.389	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.007	14.180	-0.320	-0.320	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.051	14.388	0.116	0.116	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.905	11.466	12.020	12.020	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.039	5.342	0.158	0.158	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.007	8.749	-0.364	-0.364	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.022	2.303	-5.981	-2.070	4.455	-1.525	-6.841	0.011
97	A	405	ALA	0	0.054	4.366	-3.390	-3.111	0.000	-0.022	-0.257	0.000
98	A	406	PRO	0	0.017	7.056	1.114	1.114	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	9.905	0.186	0.186	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.034	5.515	-0.310	-0.310	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.003	8.280	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.031	6.698	0.231	0.231	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.817	9.679	-13.228	-13.228	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.852	9.853	12.553	12.553	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.014	10.435	-0.399	-0.399	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.073	10.130	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.086	6.846	-1.063	-1.063	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.824	7.443	12.013	12.013	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.083	9.219	0.452	0.452	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.026	5.285	-0.407	-0.407	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.898	7.090	-19.068	-19.068	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.047	6.357	-2.293	-2.293	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.036	2.238	-4.347	-3.065	1.515	-0.523	-2.274	0.000
114	A	422	VAL	0	-0.052	4.411	1.423	1.537	-0.001	-0.003	-0.110	0.000
115	A	423	GLU	-1	-0.824	7.169	-16.025	-16.025	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.005	2.664	-2.480	0.590	1.665	-1.232	-3.503	0.015
117	A	425	PHE	0	0.032	3.137	0.407	1.186	0.023	-0.098	-0.705	0.000
118	A	426	ASP	-1	-0.763	6.802	-13.069	-13.069	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.052	7.204	0.743	0.743	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.062	4.085	-0.339	0.405	0.042	-0.127	-0.658	0.000
121	A	429	LEU	0	-0.036	8.518	0.467	0.467	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.021	10.991	0.512	0.512	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.004	10.158	0.370	0.370	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.000	10.417	0.400	0.400	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.050	12.067	0.479	0.479	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.974	15.244	10.966	10.966	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.024	10.777	0.335	0.335	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.961	14.584	11.682	11.682	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.080	17.497	0.359	0.359	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.058	18.640	0.209	0.209	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.001	19.897	0.019	0.019	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.055	14.123	0.106	0.106	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.009	17.904	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.052	15.783	-0.360	-0.360	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.882	16.319	-11.225	-11.225	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.759	18.446	-10.576	-10.576	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.010	9.013	-0.413	-0.413	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.014	13.731	-0.635	-0.635	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.036	14.893	-0.291	-0.291	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.020	14.259	-0.285	-0.285	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.805	9.045	17.867	17.867	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.041	12.667	-0.940	-0.940	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.017	15.507	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.013	10.499	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.008	11.983	-0.454	-0.454	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.007	14.118	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.039	17.427	0.073	0.073	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.047	13.506	0.828	0.828	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.054	14.930	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.002	15.680	0.536	0.536	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.070	19.225	0.755	0.755	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.023	15.761	0.526	0.526	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.005	17.370	-0.286	-0.286	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.028	18.166	0.692	0.692	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.007	20.910	0.609	0.609	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.029	24.084	-0.078	-0.078	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.027	25.706	0.408	0.408	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.069	28.167	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.973	24.226	11.684	11.684	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.008	23.632	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.023	25.010	-0.189	-0.189	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.899	27.628	-9.778	-9.778	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.788	21.443	-13.034	-13.034	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.918	22.897	11.477	11.477	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.871	24.504	-9.744	-9.744	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.020	23.132	0.595	0.595	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.033	19.576	0.028	0.028	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.032	23.176	-0.271	-0.271	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.890	25.585	10.204	10.204	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.041	22.300	0.221	0.221	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.019	19.843	0.042	0.042	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.852	23.414	-9.905	-9.905	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.863	25.320	9.887	9.887	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.007	19.371	0.166	0.166	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.017	23.145	0.035	0.035	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.901	24.773	-9.057	-9.057	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.073	23.031	0.284	0.284	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.014	19.742	0.167	0.167	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.025	23.767	0.249	0.249	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.010	26.961	0.323	0.323	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.043	21.769	0.214	0.214	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.026	22.935	0.280	0.280	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.008	27.147	0.218	0.218	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.918	25.755	9.346	9.346	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.036	26.997	0.142	0.142	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.006	29.127	0.121	0.121	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.033	26.523	0.138	0.138	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.037	31.227	0.039	0.039	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.065	32.131	-0.177	-0.177	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.001	32.196	-0.132	-0.132	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.040	29.442	-0.192	-0.192	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.006	28.008	-0.329	-0.329	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.061	26.980	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.063	26.967	-0.319	-0.319	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.774	20.997	9.723	9.723	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.029	22.590	-0.369	-0.369	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.005	22.200	-0.393	-0.393	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.052	21.361	-0.434	-0.434	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.004	17.761	-0.379	-0.379	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.039	17.322	-0.548	-0.548	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.003	18.287	-0.407	-0.407	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.073	13.541	-0.292	-0.292	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.064	13.368	-0.610	-0.610	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.013	14.220	-0.695	-0.695	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.027	13.420	-0.584	-0.584	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	8.539	-0.465	-0.465	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.966	9.254	16.244	16.244	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.039	9.598	-1.104	-1.104	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.001	6.785	-0.446	-0.446	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.048	5.246	-1.849	-1.849	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.018	5.451	-2.702	-2.702	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.925	6.421	16.204	16.204	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.016	2.403	-1.470	-0.679	2.429	-1.525	-1.695	0.009
214	A	522	MET	0	0.001	2.998	-3.874	-4.161	0.282	1.278	-1.273	-0.005
215	A	523	GLU	-1	-0.951	5.158	-19.885	-19.799	-0.001	-0.006	-0.079	0.000
216	A	524	HIS	0	-0.040	1.814	-25.091	-30.213	18.015	-6.650	-6.243	-0.056
217	A	525	LEU	0	0.011	2.625	-8.627	-2.822	3.073	-1.697	-7.181	0.013
218	A	526	TYR	0	-0.054	4.616	-3.132	-2.816	0.000	-0.018	-0.297	0.000
219	A	527	SER	0	-0.048	5.791	3.532	3.532	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.081	7.962	-0.098	-0.098	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.970	6.990	26.540	26.540	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.001	2.979	-7.593	-6.539	1.395	-0.573	-1.876	-0.003
223	A	531	LYS	1	0.956	2.012	72.594	72.881	4.140	-1.058	-3.369	-0.001
224	A	532	ASN	0	-0.007	3.131	-9.647	-8.384	0.091	-0.502	-0.852	-0.004
225	A	533	VAL	0	-0.010	5.586	4.056	4.056	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.004	6.178	-2.897	-2.897	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.014	6.426	-4.341	-4.341	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.010	2.359	-2.509	-2.476	1.799	-0.271	-1.560	-0.005
229	A	537	TYR	0	0.060	5.669	0.966	0.966	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.823	8.929	-22.311	-22.311	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.050	3.217	-1.003	-0.621	0.026	-0.095	-0.313	-0.001
232	A	540	LEU	0	-0.012	5.695	0.334	0.334	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.040	7.833	2.078	2.078	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.996	9.948	-18.838	-18.838	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.122	5.088	0.078	0.078	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.945	10.724	-17.210	-17.210	0.000	0.000	0.000	0.000
238	A	1006	HOH	0	-0.017	2.604	0.169	1.124	0.608	-0.681	-0.882	0.003

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