FMO DATABASE

FMODB ID: P4NLN

Calculation Name: 1YIM-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2r,3r,4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol

ligand 3-letter code: CM4

PDB ID: 1YIM

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
LigandResidueName	CM4
LigandFragmentNumber	237
LigandCharge	CM4=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3165754.88707
FMO2-HF: Nuclear repulsion	3067029.176204
FMO2-HF: Total energy	-98725.710866
FMO2-MP2: Total energy	-99004.369523

3D Structure

Snapshot

Ligand structure

CM4

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.
-331.600	-308.125	132.502	-56.395	-99.583	0.272

Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM4)

Summations of interaction energy for fragment #237(A:600:CM4)

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.
-331.6	-308.125	132.502	-56.395	-99.583	-0.272

Interaction energy analysis for fragmet #237(A:600:CM4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.773

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	0.845	0.903	30.468	9.501	9.501	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.127	0.068	25.096	0.224	0.224	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.001	-0.008	29.197	0.008	0.008	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.090	0.041	26.780	-0.311	-0.311	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.892	-0.959	25.605	-9.301	-9.301	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.013	0.015	25.875	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.001	0.019	21.909	-0.456	-0.456	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.031	0.005	21.243	-0.428	-0.428	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.033	0.008	20.660	-0.257	-0.257	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.017	-0.003	21.133	-0.276	-0.276	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.034	-0.028	16.967	-0.499	-0.499	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.033	-0.016	16.236	-0.592	-0.592	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.934	-0.961	16.971	-12.009	-12.009	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.116	-0.055	15.830	-0.320	-0.320	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.784	-0.877	11.308	-18.318	-18.318	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.049	-0.009	8.430	0.022	0.022	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.009	-0.002	10.150	0.882	0.882	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.005	-0.006	7.738	-1.726	-1.726	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.030	-0.005	6.346	1.112	1.112	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.041	0.012	7.525	0.534	0.534	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.004	0.002	7.186	-2.373	-2.373	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.908	-0.971	8.259	-22.124	-22.124	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.060	-0.071	10.403	-0.620	-0.620	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.787	-0.873	12.920	-13.175	-13.175	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.001	0.011	16.158	0.079	0.079	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.062	-0.046	17.203	0.634	0.634	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.854	0.925	18.065	14.743	14.743	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.005	-0.006	18.387	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.044	0.014	11.215	-0.545	-0.545	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.047	-0.030	15.172	-0.645	-0.645	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.923	-0.955	16.360	-14.058	-14.058	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.022	0.013	12.095	-0.727	-0.727	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.018	0.011	9.056	-0.370	-0.370	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.037	0.025	6.173	-1.007	-1.007	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.045	0.017	3.424	-3.674	-2.252	0.345	-0.414	-1.354	0.000
36	A	344	GLY	0	0.011	0.020	4.292	-5.504	-5.284	0.000	-0.030	-0.190	0.000
37	A	345	LEU	0	0.006	-0.009	6.799	-2.280	-2.280	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.029	-0.018	2.198	-6.800	-4.220	5.398	-2.028	-5.949	0.012
39	A	347	THR	0	-0.007	-0.028	1.960	-12.302	-7.801	5.883	-3.633	-6.752	-0.016
40	A	348	ASN	0	-0.034	-0.010	3.354	-6.810	-6.796	0.047	0.668	-0.728	-0.002
41	A	349	LEU	0	-0.043	-0.005	2.388	-1.674	-0.027	1.377	-0.548	-2.476	0.002
42	A	350	ALA	0	0.038	0.019	2.865	-4.726	-1.261	2.768	-1.467	-4.766	0.007
43	A	351	ASP	-1	-0.861	-0.908	1.588	-127.641	-131.640	24.632	-12.664	-7.969	-0.125
44	A	352	ARG	1	0.886	0.928	3.962	33.057	33.524	0.001	-0.126	-0.342	-0.001
45	A	353	GLU	-1	-0.795	-0.891	1.661	-65.037	-68.733	19.122	-9.282	-6.144	-0.114
46	A	354	LEU	0	-0.003	0.006	2.359	2.203	2.299	2.147	-0.393	-1.850	-0.003
47	A	355	VAL	0	0.023	0.008	5.313	3.543	3.610	-0.001	-0.002	-0.065	0.000
48	A	356	HIS	0	0.006	-0.001	8.012	3.357	3.357	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.078	-0.021	6.492	2.170	2.170	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.058	0.024	8.215	2.278	2.278	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.045	-0.031	10.728	1.706	1.706	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.013	0.006	11.504	0.859	0.859	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.046	0.029	12.232	1.277	1.277	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.927	0.961	14.222	18.712	18.712	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.892	0.940	16.753	15.170	15.170	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.007	0.022	15.646	0.805	0.805	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.035	-0.042	18.453	0.189	0.189	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.003	0.010	21.920	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.041	0.019	13.358	0.077	0.077	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.001	-0.006	18.284	-0.232	-0.232	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.966	-0.975	20.052	-11.528	-11.528	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.065	-0.008	18.037	0.345	0.345	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.086	-0.065	20.281	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.055	0.021	16.090	-0.320	-0.320	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.017	0.002	15.680	-1.311	-1.311	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.817	-0.925	15.316	-15.595	-15.595	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.054	-0.035	14.391	-1.384	-1.384	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.027	0.017	10.168	-1.517	-1.517	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.031	-0.004	10.843	-2.334	-2.334	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.041	-0.020	11.868	-1.029	-1.029	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.021	0.008	8.259	-1.037	-1.037	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.939	-0.974	7.200	-30.957	-30.957	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.097	-0.040	8.001	-1.249	-1.249	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.032	0.014	9.695	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.014	-0.003	2.146	-12.316	-9.037	5.098	-1.918	-6.459	-0.019
76	A	384	LEU	0	0.007	0.007	2.218	-3.097	-0.926	1.275	-0.535	-2.912	-0.003
77	A	385	GLU	-1	-0.819	-0.927	5.356	-18.051	-18.051	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.005	0.007	7.039	1.961	1.961	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.023	-0.009	2.529	-3.006	0.831	2.001	-1.428	-4.410	0.009
80	A	388	MET	0	-0.039	-0.005	2.476	2.149	5.119	1.091	-0.880	-3.181	-0.001
81	A	389	ILE	0	0.003	-0.015	4.052	2.317	2.493	0.001	-0.011	-0.166	0.000
82	A	390	GLY	0	0.047	0.017	5.542	1.241	1.241	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.020	0.002	2.438	-1.994	0.079	1.615	-0.828	-2.859	0.007
84	A	392	VAL	0	-0.022	0.016	4.951	0.509	0.608	-0.001	-0.007	-0.091	0.000
85	A	393	TRP	0	0.025	0.010	8.003	0.978	0.978	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.803	0.905	2.241	23.524	25.428	0.809	-1.036	-1.677	0.012
87	A	395	SER	0	-0.017	-0.030	7.914	0.303	0.303	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.010	0.043	10.543	0.689	0.689	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.959	-0.971	13.504	-11.068	-11.068	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.028	-0.007	12.614	0.470	0.470	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.004	-0.015	13.212	-0.313	-0.313	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.059	-0.025	13.543	0.131	0.131	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.904	0.946	10.980	12.099	12.099	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.041	0.015	4.528	-0.084	0.055	-0.001	-0.004	-0.134	0.000
95	A	403	LEU	0	-0.022	-0.014	7.840	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.027	0.009	2.289	-5.942	-2.041	3.741	-1.503	-6.139	0.015
97	A	405	ALA	0	0.051	0.020	4.393	-3.452	-3.247	0.000	-0.020	-0.185	0.000
98	A	406	PRO	0	0.035	0.029	7.112	1.029	1.029	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.017	0.019	10.055	0.205	0.205	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.040	-0.009	5.752	-0.158	-0.158	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.037	0.027	8.618	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.031	-0.011	6.825	0.280	0.280	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.805	-0.892	9.606	-13.135	-13.135	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.844	0.841	10.009	12.507	12.507	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.046	-0.033	10.759	-0.349	-0.349	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.056	0.018	10.211	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.057	0.024	7.013	-0.949	-0.949	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.857	0.926	7.494	11.829	11.829	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.060	-0.014	9.509	0.337	0.337	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.018	-0.001	4.653	-0.449	-0.339	-0.001	-0.003	-0.106	0.000
111	A	419	GLU	-1	-0.905	-0.950	7.136	-18.060	-18.060	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.056	0.042	6.369	-2.234	-2.234	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.034	-0.004	2.609	-4.416	-3.294	1.844	-0.601	-2.364	-0.002
114	A	422	VAL	0	-0.042	-0.025	4.574	1.145	1.254	-0.001	-0.002	-0.106	0.000
115	A	423	GLU	-1	-0.832	-0.930	7.235	-16.013	-16.013	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.003	0.002	2.788	-2.280	0.598	0.799	-1.032	-2.646	0.011
117	A	425	PHE	0	0.027	-0.002	3.566	0.175	0.739	0.004	-0.050	-0.516	0.000
118	A	426	ASP	-1	-0.758	-0.821	7.001	-13.233	-13.233	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.043	0.000	7.180	0.649	0.649	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.063	0.016	2.482	-0.383	0.222	0.800	-0.185	-1.220	0.000
121	A	429	LEU	0	-0.035	-0.008	7.081	0.579	0.579	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.026	-0.008	9.666	0.560	0.560	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.002	-0.010	9.300	0.361	0.361	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.004	-0.003	9.621	0.496	0.496	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.055	-0.021	11.490	0.560	0.560	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.977	0.992	14.352	11.251	11.251	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.036	0.004	10.892	0.397	0.397	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.944	0.958	13.775	12.027	12.027	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.063	-0.029	17.368	0.399	0.399	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.084	-0.040	18.651	0.203	0.203	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.013	0.006	19.624	0.053	0.053	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.054	-0.017	14.321	0.146	0.146	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.003	-0.001	17.762	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.051	0.019	15.843	-0.388	-0.388	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.877	-0.950	16.406	-11.430	-11.430	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.755	-0.859	18.399	-10.878	-10.878	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.001	0.004	9.016	-0.456	-0.456	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.031	0.018	13.764	-0.674	-0.674	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.035	-0.009	14.985	-0.223	-0.223	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.011	-0.013	14.334	-0.314	-0.314	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.833	0.910	8.882	18.633	18.633	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.025	0.003	12.705	-1.002	-1.002	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.020	-0.009	15.605	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.021	-0.003	10.719	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.026	0.001	12.187	-0.511	-0.511	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.003	-0.004	14.167	-0.138	-0.138	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.009	-0.007	17.293	0.783	0.783	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.064	-0.052	13.368	0.770	0.770	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.054	0.014	14.853	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.004	0.009	15.565	0.518	0.518	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.075	-0.049	19.078	0.772	0.772	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.026	-0.011	16.102	0.510	0.510	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.022	0.023	17.161	-0.313	-0.313	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.005	-0.007	17.867	0.717	0.717	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.005	0.004	21.541	0.647	0.647	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.030	-0.014	24.316	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.021	0.017	25.639	0.389	0.389	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.054	0.013	28.250	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.985	1.003	23.999	11.856	11.856	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.026	0.022	23.854	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.033	-0.019	25.064	-0.173	-0.173	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.901	-0.956	27.552	-9.890	-9.890	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.780	-0.884	21.362	-13.217	-13.217	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.936	0.966	22.930	11.475	11.475	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.889	-0.950	24.401	-9.899	-9.899	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.011	-0.037	23.042	0.567	0.567	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.045	0.024	19.380	0.029	0.029	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.008	-0.011	22.971	-0.308	-0.308	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.893	0.992	25.386	10.389	10.389	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.052	-0.022	22.376	0.244	0.244	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.004	-0.004	20.115	0.031	0.031	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.861	-0.922	23.543	-10.073	-10.073	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.894	0.959	25.422	10.028	10.028	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.012	-0.009	19.385	0.169	0.169	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.019	-0.009	23.071	0.000	0.000	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.918	-0.958	24.878	-9.219	-9.219	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.071	-0.052	23.108	0.273	0.273	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.009	0.000	19.766	0.154	0.154	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.001	0.002	23.785	0.226	0.226	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.014	-0.008	27.254	0.339	0.339	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.032	-0.021	21.971	0.236	0.236	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.018	-0.010	22.976	0.296	0.296	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.003	0.007	27.144	0.238	0.238	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.935	0.977	26.198	9.433	9.433	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.053	-0.018	26.946	0.155	0.155	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.005	0.006	29.078	0.109	0.109	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.035	-0.004	26.770	0.143	0.143	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.004	-0.018	31.323	0.096	0.096	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.090	0.024	32.196	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.003	-0.016	32.229	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.040	0.029	29.370	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.008	0.012	28.045	-0.353	-0.353	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.038	0.023	27.166	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.037	-0.010	26.677	-0.358	-0.358	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.772	0.845	21.129	9.954	9.954	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.024	0.016	22.448	-0.395	-0.395	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.027	0.014	21.968	-0.423	-0.423	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.051	-0.040	20.748	-0.453	-0.453	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.009	0.004	17.611	-0.401	-0.401	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.041	0.017	17.045	-0.614	-0.614	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.015	-0.009	17.742	-0.439	-0.439	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.078	-0.029	12.935	-0.323	-0.323	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.051	0.025	13.211	-0.696	-0.696	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.036	-0.006	13.433	-0.722	-0.722	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.002	-0.010	12.246	-0.596	-0.596	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.009	-0.006	7.921	-0.524	-0.524	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.945	1.004	9.004	16.728	16.728	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.033	-0.006	9.630	-1.153	-1.153	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.001	-0.004	6.004	-0.448	-0.448	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.057	0.032	5.275	-1.697	-1.697	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.019	0.001	5.489	-2.522	-2.522	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.922	0.963	6.409	16.431	16.431	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.031	0.007	2.418	-1.163	-0.459	2.657	-1.587	-1.775	0.010
214	A	522	MET	0	0.015	0.008	2.991	-3.386	-3.807	0.345	1.375	-1.299	-0.006
215	A	523	GLU	-1	-0.933	-0.965	5.061	-19.707	-19.631	-0.001	-0.004	-0.071	0.000
216	A	524	HIS	0	-0.026	0.033	1.619	-25.778	-42.360	34.898	-11.490	-6.826	-0.060
217	A	525	LEU	0	-0.031	-0.017	2.389	-8.578	-3.079	3.809	-1.803	-7.505	0.013
218	A	526	TYR	0	-0.049	-0.036	4.579	-2.680	-2.384	0.000	-0.025	-0.271	0.000
219	A	527	SER	0	-0.079	-0.025	6.259	2.980	2.980	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.040	-0.042	7.717	-0.344	-0.344	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.973	0.982	7.416	25.003	25.003	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.023	0.015	2.503	-0.796	0.367	0.485	-0.319	-1.329	-0.001
223	A	531	LYS	1	0.974	0.984	1.766	68.795	66.577	7.985	-1.706	-4.061	-0.006
224	A	532	ASN	0	-0.027	-0.026	3.397	-9.818	-8.647	0.074	-0.468	-0.777	-0.003
225	A	533	VAL	0	-0.017	-0.001	5.684	3.404	3.404	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.028	-0.005	6.350	-2.593	-2.593	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.009	0.022	6.784	-3.979	-3.979	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.022	0.002	2.330	-4.048	-3.647	1.413	-0.312	-1.502	-0.007
229	A	537	TYR	0	0.004	-0.003	5.373	0.457	0.507	-0.001	0.000	-0.049	0.000
230	A	538	ASP	-1	-0.796	-0.922	8.727	-22.748	-22.748	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.024	-0.008	3.202	-1.312	-0.902	0.045	-0.094	-0.362	-0.001
232	A	540	LEU	0	-0.027	-0.024	5.652	0.357	0.357	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.038	-0.021	8.089	1.818	1.818	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.971	-0.979	10.220	-18.919	-18.919	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.118	-0.039	5.203	0.187	0.187	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.967	-0.977	10.947	-17.259	-17.259	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM4)