FMO DATABASE

FMODB ID: P59ZP

Calculation Name: 1YIN-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2r,3r,4s)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-ol

ligand 3-letter code: CM3

PDB ID: 1YIN

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

Apendix: None

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
LigandResidueName	CM3
LigandFragmentNumber	237
LigandCharge	CM3=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3177192.293319
FMO2-HF: Nuclear repulsion	3078252.77425
FMO2-HF: Total energy	-98939.519069
FMO2-MP2: Total energy	-99218.732331

3D Structure

Snapshot

Ligand structure

CM3

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.
-329.299	-303.045	130.005	-52.243	-104.012	0.235

Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM3)

Summations of interaction energy for fragment #237(A:600:CM3)

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.
-329.299	-303.045	130.005	-52.243	-104.012	-0.235

Interaction energy analysis for fragmet #237(A:600:CM3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / 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	0.847	31.313	9.251	9.251	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.104	25.860	0.201	0.201	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.015	29.277	-0.087	-0.087	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.106	26.890	-0.318	-0.318	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.803	25.630	-9.317	-9.317	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.005	26.196	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.015	22.081	-0.372	-0.372	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.016	21.327	-0.399	-0.399	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.010	20.800	-0.240	-0.240	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.001	21.410	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.017	17.125	-0.480	-0.480	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.032	16.470	-0.617	-0.617	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.926	17.165	-11.882	-11.882	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.121	16.193	-0.364	-0.364	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.825	11.300	-17.884	-17.884	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.038	8.673	0.026	0.026	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.009	10.174	0.852	0.852	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.024	7.685	-1.535	-1.535	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.036	6.676	0.745	0.745	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.042	7.448	0.132	0.132	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.001	7.211	-2.555	-2.555	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.912	8.360	-22.344	-22.344	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.050	10.642	-0.365	-0.365	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.835	13.108	-13.198	-13.198	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.029	16.212	0.089	0.089	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.049	17.371	0.639	0.639	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.880	17.162	15.345	15.345	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.006	18.420	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.054	11.028	-0.518	-0.518	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.028	15.175	-0.712	-0.712	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.880	16.344	-14.196	-14.196	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.035	12.063	-0.688	-0.688	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.007	9.229	-0.546	-0.546	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.074	6.103	-0.971	-0.971	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.057	2.934	-5.020	-3.184	1.386	-0.734	-2.487	0.001
36	A	344	GLY	0	0.016	4.224	-5.261	-5.003	0.000	-0.038	-0.219	0.000
37	A	345	LEU	0	0.001	6.623	-2.402	-2.402	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.044	2.097	-6.221	-5.046	7.280	-2.274	-6.182	0.012
39	A	347	THR	0	-0.010	2.077	-12.292	-7.465	5.646	-3.369	-7.104	-0.018
40	A	348	ASN	0	-0.013	3.492	-10.260	-10.136	0.034	0.502	-0.660	-0.001
41	A	349	LEU	0	-0.075	2.427	-1.285	0.607	0.946	-0.620	-2.217	0.001
42	A	350	ALA	0	0.060	2.922	-4.776	-1.207	3.095	-1.665	-4.998	0.008
43	A	351	ASP	-1	-0.780	1.765	-116.635	-121.237	22.977	-9.358	-9.017	-0.112
44	A	352	ARG	1	0.860	3.622	32.981	33.314	0.003	-0.001	-0.335	0.000
45	A	353	GLU	-1	-0.759	1.787	-66.128	-66.345	15.077	-8.214	-6.646	-0.112
46	A	354	LEU	0	0.007	1.972	3.571	1.269	5.959	-0.790	-2.867	-0.004
47	A	355	VAL	0	0.031	5.113	3.496	3.570	-0.001	-0.002	-0.071	0.000
48	A	356	HIS	0	0.010	7.797	3.314	3.314	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.063	6.080	2.319	2.319	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.028	7.483	2.216	2.216	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.024	10.133	1.136	1.136	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.012	11.845	0.876	0.876	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.060	11.923	1.374	1.374	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.929	13.696	18.257	18.257	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.883	16.314	14.983	14.983	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.019	15.775	0.849	0.849	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.021	18.665	0.096	0.096	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.008	21.520	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.040	13.079	0.018	0.018	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.019	17.518	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.973	19.517	-11.510	-11.510	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.048	17.825	0.388	0.388	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.103	19.763	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.061	14.998	-0.262	-0.262	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.028	14.941	-1.369	-1.369	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.790	14.937	-15.661	-15.661	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.047	13.708	-1.343	-1.343	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.024	9.615	-1.412	-1.412	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.015	10.372	-2.363	-2.363	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.075	11.879	-0.773	-0.773	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.007	8.118	-0.817	-0.817	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.962	6.812	-31.365	-31.365	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.062	8.067	-1.001	-1.001	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.022	9.757	0.053	0.053	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.042	2.121	-12.026	-8.735	6.525	-2.133	-7.683	-0.019
76	A	384	LEU	0	0.004	2.350	-2.640	-0.383	0.937	-0.455	-2.739	-0.004
77	A	385	GLU	-1	-0.828	5.350	-16.155	-16.039	-0.001	-0.002	-0.114	0.000
78	A	386	ILE	0	-0.009	7.150	2.300	2.300	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.024	2.748	-2.576	1.146	0.637	-1.352	-3.006	0.009
80	A	388	MET	0	-0.009	2.565	2.407	6.036	0.907	-1.091	-3.444	0.004
81	A	389	ILE	0	-0.013	3.889	0.871	1.107	0.004	-0.031	-0.209	0.000
82	A	390	GLY	0	0.034	5.655	0.828	0.828	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.024	2.786	-3.900	-0.577	1.189	-1.087	-3.426	0.010
84	A	392	VAL	0	-0.006	4.697	-0.527	-0.347	0.000	-0.019	-0.161	0.000
85	A	393	TRP	0	-0.001	7.863	0.651	0.651	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.768	2.260	22.990	24.627	0.810	-0.896	-1.552	0.010
87	A	395	SER	0	-0.026	7.892	0.077	0.077	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.024	10.496	0.604	0.604	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.977	13.510	-10.982	-10.982	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.012	12.684	0.249	0.249	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.010	13.132	-0.315	-0.315	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.041	13.146	0.094	0.094	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.900	10.860	12.194	12.194	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.020	4.287	-0.040	0.117	-0.001	-0.008	-0.149	0.000
95	A	403	LEU	0	-0.008	7.801	-0.321	-0.321	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.038	2.283	-5.111	-1.346	3.074	-1.312	-5.527	0.013
97	A	405	ALA	0	0.039	4.480	-3.648	-3.424	-0.001	-0.018	-0.205	0.000
98	A	406	PRO	0	0.039	7.121	1.185	1.185	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.003	10.186	0.194	0.194	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.046	5.636	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.034	8.583	-0.295	-0.295	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.052	6.909	0.265	0.265	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.784	9.463	-13.140	-13.140	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.875	9.860	12.390	12.390	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.039	10.737	-0.472	-0.472	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.034	10.375	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.044	7.035	-0.921	-0.921	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.852	7.400	11.820	11.820	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.052	9.587	0.315	0.315	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.033	5.080	-0.429	-0.429	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.902	7.035	-18.441	-18.441	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.084	6.227	-2.510	-2.510	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.040	2.882	-4.225	-3.220	1.985	-0.612	-2.378	-0.001
114	A	422	VAL	0	-0.054	4.419	1.285	1.397	-0.001	-0.003	-0.108	0.000
115	A	423	GLU	-1	-0.820	7.117	-15.649	-15.649	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.006	2.491	-1.818	0.231	2.878	-1.114	-3.813	0.015
117	A	425	PHE	0	0.042	3.879	0.509	1.014	0.001	-0.034	-0.472	0.000
118	A	426	ASP	-1	-0.779	6.448	-13.004	-13.004	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	7.079	0.706	0.706	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.057	2.452	-0.190	0.198	1.283	-0.228	-1.444	0.000
121	A	429	LEU	0	-0.031	6.996	0.535	0.535	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.032	9.561	0.535	0.535	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.007	9.138	0.372	0.372	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.016	9.696	0.450	0.450	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.031	11.408	0.465	0.465	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.987	14.109	10.863	10.863	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.039	11.010	0.385	0.385	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.938	13.495	11.695	11.695	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.096	17.356	0.280	0.280	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.081	18.547	0.199	0.199	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.017	19.369	0.038	0.038	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.070	14.390	0.100	0.100	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.016	17.822	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.062	15.857	-0.360	-0.360	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.892	16.785	-11.121	-11.121	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.760	18.474	-10.607	-10.607	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.007	9.268	-0.351	-0.351	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.027	13.862	-0.673	-0.673	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.031	15.137	-0.285	-0.285	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.022	14.152	-0.261	-0.261	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.856	9.182	18.032	18.032	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.012	13.045	-0.881	-0.881	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.008	16.001	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.016	10.556	0.020	0.020	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.005	11.798	-0.607	-0.607	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.020	13.921	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.001	17.208	0.669	0.669	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.073	13.529	0.743	0.743	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.063	15.074	-0.171	-0.171	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.046	15.740	0.494	0.494	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.075	19.219	0.677	0.677	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.043	15.720	0.470	0.470	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.011	16.779	-0.265	-0.265	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.020	18.203	0.827	0.827	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.009	21.913	0.643	0.643	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.016	24.391	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.015	25.933	0.363	0.363	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.047	28.279	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.018	23.609	11.793	11.793	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.011	23.589	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.009	24.845	-0.181	-0.181	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.899	27.558	-9.838	-9.838	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.770	21.239	-13.099	-13.099	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.907	22.809	11.701	11.701	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.889	24.655	-9.671	-9.671	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.040	23.045	0.550	0.550	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.047	19.812	0.040	0.040	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.001	23.146	-0.348	-0.348	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.924	25.387	10.243	10.243	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.054	22.112	0.225	0.225	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.004	20.070	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.856	23.685	-9.880	-9.880	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.892	25.798	9.828	9.828	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.018	19.791	0.139	0.139	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.030	23.540	0.017	0.017	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.931	24.929	-9.012	-9.012	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.079	23.491	0.280	0.280	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.009	19.811	0.131	0.131	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.003	23.993	0.203	0.203	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.046	27.409	0.338	0.338	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.019	22.126	0.229	0.229	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.025	23.036	0.248	0.248	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.004	27.308	0.210	0.210	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.927	25.623	9.485	9.485	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.065	27.155	0.169	0.169	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.001	29.302	0.121	0.121	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.047	26.836	0.124	0.124	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.036	31.362	0.070	0.070	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.057	32.222	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.025	32.311	-0.149	-0.149	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.057	29.753	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.008	28.255	-0.341	-0.341	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.036	27.244	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.070	27.044	-0.298	-0.298	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.787	21.136	9.681	9.681	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.016	22.815	-0.344	-0.344	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.012	22.275	-0.386	-0.386	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.053	20.876	-0.438	-0.438	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.013	17.822	-0.323	-0.323	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.042	17.255	-0.527	-0.527	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.003	17.839	-0.401	-0.401	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.056	13.093	-0.276	-0.276	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.049	13.421	-0.555	-0.555	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.017	13.816	-0.645	-0.645	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.042	12.471	-0.647	-0.647	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	8.308	-0.376	-0.376	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.965	9.262	15.959	15.959	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.050	9.594	-1.027	-1.027	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.011	6.079	-0.442	-0.442	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.059	5.252	-1.735	-1.735	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.003	5.474	-2.464	-2.464	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.840	6.138	16.159	16.159	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.029	2.540	-1.505	-0.662	2.287	-1.455	-1.675	0.010
214	A	522	MET	0	-0.014	2.985	-2.016	-2.126	0.235	1.021	-1.146	-0.004
215	A	523	GLU	-1	-0.849	5.273	-18.604	-18.493	-0.001	-0.005	-0.106	0.000
216	A	524	HIS	0	-0.033	1.658	-22.677	-38.496	34.847	-11.235	-7.793	-0.053
217	A	525	LEU	0	0.027	2.726	-7.348	-2.732	3.832	-1.594	-6.854	0.013
218	A	526	TYR	0	0.005	4.838	-3.731	-3.731	0.000	0.000	0.000	0.000
219	A	527	SER	0	-0.070	5.900	2.871	2.871	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.143	4.180	-0.886	-0.613	0.000	-0.020	-0.252	0.000
221	A	529	LYS	1	0.922	9.204	21.591	21.591	0.000	0.000	0.000	0.000
222	A	530	CYS	0	0.055	3.562	-5.877	-5.139	0.134	-0.166	-0.705	0.000
223	A	531	LYS	1	0.814	2.553	62.883	64.599	0.397	-0.332	-1.780	0.000
224	A	532	ASN	0	0.020	3.322	-11.165	-10.194	0.046	-0.412	-0.604	-0.003
225	A	533	VAL	0	-0.045	5.871	3.509	3.509	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.023	6.754	3.663	3.663	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.038	6.038	-4.782	-4.782	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.041	2.125	-2.000	-4.212	5.243	-0.519	-2.512	-0.008
229	A	537	TYR	0	0.035	5.463	0.311	0.311	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.803	8.672	-23.307	-23.307	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.008	2.871	-0.907	-0.180	0.227	-0.159	-0.793	-0.002
232	A	540	LEU	0	-0.029	4.889	0.829	0.829	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.045	7.106	1.979	1.979	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.992	9.730	-19.421	-19.421	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.129	4.502	0.205	0.268	-0.001	-0.004	-0.058	0.000
236	A	544	LEU	-1	-0.976	10.186	-17.266	-17.266	0.000	0.000	0.000	0.000
238	A	1042	HOH	0	-0.030	2.894	0.802	1.576	0.131	-0.405	-0.501	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM3)