FMO DATABASE

FMODB ID: P59NZ

Calculation Name: 1XP9-A-Xray1

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: 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	AIJ=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3170116.443675
FMO2-HF: Nuclear repulsion	3071032.310368
FMO2-HF: Total energy	-99084.133307
FMO2-MP2: Total energy	-99362.789235

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.
-331.305	-288.646	108.000	-50.411	-100.241	0.262

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.
-331.305	-288.646	108	-50.411	-100.241	-0.262

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 : 0.739 / 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	0.857	0.910	30.052	9.559	9.559	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.115	0.063	24.753	0.273	0.273	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.002	-0.007	29.112	0.013	0.013	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.093	0.038	26.904	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.885	-0.961	25.773	-9.181	-9.181	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.012	0.014	25.975	-0.222	-0.222	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.000	0.019	21.871	-0.437	-0.437	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.027	0.010	21.317	-0.454	-0.454	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.008	0.007	20.738	-0.188	-0.188	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.006	-0.003	21.065	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.046	-0.035	17.009	-0.546	-0.546	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.021	-0.013	16.312	-0.580	-0.580	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.940	-0.962	16.887	-11.954	-11.954	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.096	-0.049	15.715	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.781	-0.860	11.300	-18.056	-18.056	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.034	-0.001	8.270	0.022	0.022	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.003	0.001	10.060	0.867	0.867	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.001	-0.003	7.674	-1.746	-1.746	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.023	-0.002	6.276	1.097	1.097	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.030	0.001	7.491	0.598	0.598	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.010	0.006	7.133	-2.508	-2.508	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.915	-0.974	8.191	-22.112	-22.112	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.055	-0.034	10.368	-0.533	-0.533	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.760	-0.826	12.930	-13.119	-13.119	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.002	0.010	15.914	0.032	0.032	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.083	-0.090	17.084	0.658	0.658	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.844	0.916	18.299	14.474	14.474	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.009	0.001	18.249	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.042	0.010	11.225	-0.575	-0.575	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.023	-0.016	15.162	-0.717	-0.717	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.955	-0.958	16.236	-14.129	-14.129	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.000	0.009	12.086	-0.763	-0.763	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.015	0.008	9.127	-0.483	-0.483	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.045	0.028	6.328	-1.104	-1.104	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.015	-0.004	3.587	-3.713	-2.348	0.260	-0.365	-1.259	0.000
36	A	344	GLY	0	0.036	0.036	4.359	-5.741	-5.519	0.000	-0.023	-0.198	0.000
37	A	345	LEU	0	0.014	0.014	6.691	-2.543	-2.543	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.014	-0.006	2.412	-7.079	-3.369	3.744	-1.720	-5.735	0.011
39	A	347	THR	0	-0.001	-0.036	2.071	-12.843	-9.368	7.395	-3.955	-6.915	-0.015
40	A	348	ASN	0	-0.042	-0.024	3.159	-7.015	-7.253	0.058	0.948	-0.768	-0.002
41	A	349	LEU	0	-0.055	-0.013	2.514	-1.259	0.328	1.312	-0.534	-2.366	0.004
42	A	350	ALA	0	0.039	0.014	2.999	-4.775	-1.037	1.962	-1.331	-4.369	0.008
43	A	351	ASP	-1	-0.850	-0.913	1.606	-125.070	-129.012	23.931	-11.716	-8.272	-0.126
44	A	352	ARG	1	0.890	0.934	3.521	34.188	34.505	0.005	0.030	-0.352	-0.001
45	A	353	GLU	-1	-0.821	-0.903	1.703	-65.887	-67.507	16.843	-9.009	-6.214	-0.114
46	A	354	LEU	0	0.007	0.013	2.183	2.608	2.052	3.378	-0.522	-2.300	-0.005
47	A	355	VAL	0	0.033	0.011	5.384	3.522	3.585	-0.001	-0.002	-0.060	0.000
48	A	356	HIS	0	-0.027	-0.018	8.086	3.666	3.666	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.044	-0.009	6.098	2.110	2.110	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.049	0.031	8.313	2.107	2.107	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.019	-0.020	10.653	2.006	2.006	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.011	-0.005	11.412	0.845	0.845	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.042	0.016	12.183	1.257	1.257	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.934	0.972	14.080	18.609	18.609	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.893	0.955	16.636	15.110	15.110	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.016	0.008	15.613	0.846	0.846	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.037	-0.038	18.450	0.192	0.192	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.019	0.014	21.988	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.025	0.014	13.487	0.054	0.054	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.005	-0.011	18.250	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.970	-0.973	20.006	-11.473	-11.473	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.061	-0.005	18.119	0.364	0.364	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.061	-0.048	20.166	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.050	0.023	15.596	-0.295	-0.295	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.013	0.020	15.609	-1.348	-1.348	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.838	-0.936	15.225	-15.484	-15.484	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.031	-0.026	14.557	-1.325	-1.325	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.017	0.008	10.102	-1.484	-1.484	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.026	-0.005	10.552	-2.542	-2.542	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.038	-0.014	11.853	-0.914	-0.914	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.017	0.008	8.415	-0.899	-0.899	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.924	-0.972	6.997	-31.348	-31.348	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.110	-0.044	8.000	-1.001	-1.001	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.026	0.009	10.141	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.025	0.006	2.310	-12.914	-8.023	3.819	-2.192	-6.517	-0.023
76	A	384	LEU	0	0.008	0.009	2.188	-2.911	-0.742	1.624	-0.576	-3.217	-0.004
77	A	385	GLU	-1	-0.800	-0.903	5.489	-16.836	-16.836	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.016	0.000	7.008	2.036	2.036	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.008	-0.004	2.535	-2.591	1.286	1.567	-1.341	-4.102	0.009
80	A	388	MET	0	-0.054	-0.020	2.717	1.719	5.145	0.803	-1.145	-3.084	-0.005
81	A	389	ILE	0	0.014	-0.005	3.944	2.030	2.175	0.000	-0.005	-0.140	0.000
82	A	390	GLY	0	0.042	0.017	5.484	1.111	1.111	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.004	0.008	2.893	-2.517	0.344	1.036	-0.856	-3.040	0.006
84	A	392	VAL	0	-0.029	0.013	4.954	0.292	0.393	-0.001	-0.011	-0.090	0.000
85	A	393	TRP	0	0.016	0.009	7.857	0.808	0.808	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.827	0.913	2.265	18.429	20.795	1.630	-1.644	-2.352	0.022
87	A	395	SER	0	-0.024	-0.039	7.813	0.259	0.259	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.014	0.037	10.536	0.605	0.605	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.958	-0.969	13.441	-10.845	-10.845	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.036	-0.014	12.618	0.389	0.389	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.000	-0.013	14.180	-0.301	-0.301	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.041	-0.014	14.389	0.125	0.125	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.906	0.946	11.463	11.983	11.983	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.040	0.014	5.346	0.143	0.143	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.002	-0.010	8.746	-0.331	-0.331	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.020	0.001	2.303	-6.038	-2.125	4.442	-1.525	-6.831	0.013
97	A	405	ALA	0	0.049	0.027	4.370	-3.416	-3.181	0.000	-0.021	-0.214	0.000
98	A	406	PRO	0	0.013	0.013	7.060	1.087	1.087	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	0.007	9.909	0.227	0.227	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.025	-0.021	5.516	-0.296	-0.296	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.002	0.022	8.279	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.041	-0.012	6.700	0.265	0.265	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.802	-0.893	9.679	-13.115	-13.115	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.851	0.852	9.862	12.478	12.478	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.021	-0.005	10.441	-0.390	-0.390	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.065	0.025	10.130	-0.120	-0.120	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.084	0.044	6.852	-1.034	-1.034	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.839	0.898	7.445	11.920	11.920	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.080	-0.027	9.216	0.413	0.413	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.048	-0.022	5.289	-0.429	-0.429	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.882	-0.940	7.090	-18.935	-18.935	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.060	0.051	6.355	-2.249	-2.249	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.044	-0.005	2.240	-4.338	-3.033	1.518	-0.536	-2.288	0.000
114	A	422	VAL	0	-0.050	-0.032	4.413	1.430	1.543	-0.001	-0.003	-0.109	0.000
115	A	423	GLU	-1	-0.824	-0.917	7.158	-15.947	-15.947	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.008	0.004	2.647	-2.411	0.640	1.674	-1.218	-3.505	0.014
117	A	425	PHE	0	0.027	-0.005	3.145	0.391	1.164	0.023	-0.093	-0.703	0.000
118	A	426	ASP	-1	-0.766	-0.834	6.814	-13.016	-13.016	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.053	-0.008	7.203	0.731	0.731	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.073	0.033	4.062	-0.376	0.368	0.044	-0.121	-0.666	0.000
121	A	429	LEU	0	-0.042	-0.020	8.518	0.455	0.455	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.024	-0.006	10.995	0.502	0.502	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	-0.016	10.159	0.358	0.358	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.008	0.003	10.416	0.399	0.399	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.061	-0.023	12.067	0.487	0.487	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.977	0.991	15.235	11.012	11.012	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.036	-0.001	10.773	0.334	0.334	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.955	0.960	14.577	11.699	11.699	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.080	-0.036	17.496	0.365	0.365	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.064	-0.027	18.638	0.209	0.209	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.003	0.007	19.894	0.016	0.016	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.052	-0.017	14.119	0.126	0.126	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.004	-0.002	17.904	0.001	0.001	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.053	0.022	15.783	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.883	-0.954	16.318	-11.303	-11.303	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.764	-0.855	18.445	-10.644	-10.644	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.006	-0.001	9.006	-0.419	-0.419	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.012	0.006	13.729	-0.648	-0.648	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.033	-0.005	14.893	-0.277	-0.277	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.015	-0.011	14.256	-0.281	-0.281	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.807	0.888	9.041	18.122	18.122	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.039	0.008	12.667	-1.151	-1.151	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.019	-0.008	15.507	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.019	0.000	10.496	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.016	0.005	11.993	-0.473	-0.473	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.003	-0.005	14.117	-0.153	-0.153	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.003	-0.005	17.427	0.733	0.733	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.085	-0.093	13.502	0.827	0.827	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.063	0.020	14.929	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.010	0.003	15.680	0.522	0.522	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.071	-0.045	19.225	0.757	0.757	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.019	-0.009	15.704	0.535	0.535	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.016	0.025	17.387	-0.323	-0.323	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.005	-0.013	18.542	0.642	0.642	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.014	0.008	21.306	0.665	0.665	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.015	-0.016	24.421	0.039	0.039	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.003	0.021	25.740	0.382	0.382	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.073	0.023	28.167	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.969	0.998	24.224	11.712	11.712	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.008	0.018	23.660	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.017	-0.016	25.010	-0.211	-0.211	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.899	-0.957	27.628	-9.818	-9.818	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.796	-0.903	21.444	-13.108	-13.108	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.941	0.967	22.897	11.530	11.530	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.882	-0.924	24.504	-9.788	-9.788	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.020	-0.036	23.157	0.575	0.575	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.042	0.020	19.577	0.005	0.005	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.024	-0.018	23.176	-0.264	-0.264	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.891	0.966	25.584	10.260	10.260	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.050	-0.018	22.299	0.212	0.212	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.007	-0.016	19.846	0.052	0.052	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.857	-0.912	23.412	-9.955	-9.955	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.864	0.946	25.321	9.933	9.933	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.001	-0.009	19.372	0.148	0.148	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.014	-0.005	23.144	0.008	0.008	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.903	-0.952	24.771	-9.104	-9.104	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.079	-0.048	23.015	0.279	0.279	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.018	0.007	19.737	0.171	0.171	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.024	-0.009	23.767	0.248	0.248	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.014	-0.008	26.966	0.327	0.327	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.039	-0.027	21.778	0.212	0.212	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.038	-0.007	22.934	0.285	0.285	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.001	-0.004	27.146	0.223	0.223	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.924	0.977	25.778	9.387	9.387	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.031	-0.010	26.996	0.134	0.134	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.009	0.002	29.127	0.123	0.123	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.029	0.003	26.521	0.131	0.131	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.035	0.005	31.225	0.031	0.031	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.070	0.013	32.130	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.016	0.001	32.195	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.013	0.007	29.440	-0.210	-0.210	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.002	0.006	28.003	-0.339	-0.339	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.066	0.042	26.978	-0.142	-0.142	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.061	-0.016	26.966	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.769	0.837	21.024	9.775	9.775	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.029	0.012	22.586	-0.374	-0.374	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.016	0.001	22.199	-0.401	-0.401	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.060	-0.044	21.360	-0.425	-0.425	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.005	-0.003	17.757	-0.381	-0.381	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.043	0.022	17.321	-0.569	-0.569	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.004	0.000	18.287	-0.426	-0.426	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.077	-0.032	13.534	-0.298	-0.298	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.055	0.025	13.360	-0.621	-0.621	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.014	0.006	14.220	-0.714	-0.714	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.021	-0.020	13.422	-0.580	-0.580	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.009	0.001	8.536	-0.460	-0.460	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.951	1.021	9.256	16.422	16.422	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.032	-0.003	9.600	-1.122	-1.122	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.001	-0.007	6.787	-0.407	-0.407	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.046	0.022	5.247	-1.850	-1.850	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.019	0.001	5.452	-2.713	-2.713	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.926	0.965	6.420	16.266	16.266	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.026	0.008	2.401	-1.345	-0.623	2.450	-1.490	-1.682	0.009
214	A	522	MET	0	-0.008	0.005	2.999	-3.923	-4.199	0.277	1.236	-1.236	-0.005
215	A	523	GLU	-1	-0.950	-0.981	5.158	-19.857	-19.786	-0.001	-0.004	-0.066	0.000
216	A	524	HIS	0	-0.047	-0.005	1.821	-24.510	-29.496	17.666	-6.492	-6.187	-0.057
217	A	525	LEU	0	-0.007	-0.021	2.623	-8.807	-3.004	3.075	-1.688	-7.190	0.012
218	A	526	TYR	0	-0.080	-0.032	4.633	-3.216	-2.898	0.000	-0.019	-0.297	0.000
219	A	527	SER	0	-0.025	-0.010	6.528	3.356	3.356	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.031	-0.024	7.748	0.920	0.920	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.967	0.973	8.122	26.844	26.844	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.025	0.009	2.980	-4.680	-3.625	1.393	-0.557	-1.891	-0.002
223	A	531	LYS	1	0.961	0.995	2.016	72.422	72.664	4.167	-1.047	-3.362	-0.001
224	A	532	ASN	0	-0.019	-0.032	3.143	-9.431	-8.223	0.088	-0.499	-0.797	-0.004
225	A	533	VAL	0	-0.009	0.004	5.593	3.932	3.932	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.014	-0.005	6.267	-2.486	-2.486	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.003	0.018	6.713	-4.103	-4.103	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.025	0.004	2.355	-3.102	-3.074	1.795	-0.268	-1.555	-0.005
229	A	537	TYR	0	0.007	-0.011	5.669	0.572	0.572	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.819	-0.925	8.929	-22.543	-22.543	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.037	-0.010	3.224	-1.063	-0.680	0.025	-0.097	-0.312	-0.001
232	A	540	LEU	0	-0.032	-0.024	5.629	0.203	0.203	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.021	-0.012	7.831	1.987	1.987	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.996	-0.994	9.947	-18.937	-18.937	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.120	-0.049	5.367	0.017	0.017	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.949	-0.972	10.721	-17.314	-17.314	0.000	0.000	0.000	0.000

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