FMO DATABASE

FMODB ID: 8P92X

Calculation Name: 3HM1-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one | s,s-(2-hydroxyethyl)thiocysteine

Ligand 3-letter code: J3Z | CME

Ligand of Interest (LOI): J3Z

Structure Source: PDB

PDB ID: 3HM1

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 (agonist templeate: 1A52)
Water	A bridging water among Glu353, Arg394 and ligand are complementated by template structure (PDBID: 2YJA).
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName	J3Z
LigandFragmentNumber	237
LigandCharge	J3Z=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3125453.758742
FMO2-HF: Nuclear repulsion	3027470.714238
FMO2-HF: Total energy	-97983.044504
FMO2-MP2: Total energy	-98259.360844

3D Structure Molmil

Snapshot

Ligand structure

J3Z

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.
-96.423	-77.008	71.910	-33.503	-57.821	0.112

Interactive mode: IFIE and PIEDA for fragment #237(A:2:J3Z)

Summations of interaction energy for fragment #237(A:2:J3Z)

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.
-96.423	-77.008	71.91	-33.503	-57.821	-0.112

Interaction energy analysis for fragmet #237(A:2:J3Z)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.115 / 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	0.848	30.598	0.148	0.148	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.143	26.127	0.007	0.007	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.007	29.729	0.003	0.003	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.101	27.191	-0.010	-0.010	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.859	26.081	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.049	25.819	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.058	22.809	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.057	21.602	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.020	20.975	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.011	21.509	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.006	17.601	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.025	16.683	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.900	17.268	-0.390	-0.390	0.000	0.000	0.000	0.000
14	A	322	ALA	0	0.001	16.359	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.929	11.364	-0.580	-0.580	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.023	8.587	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.007	10.066	0.093	0.093	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.025	7.337	-0.367	-0.367	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.031	6.036	0.359	0.359	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.032	7.441	0.161	0.161	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.017	7.458	-0.383	-0.383	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.931	8.711	-0.534	-0.534	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.012	10.878	0.205	0.205	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.855	12.470	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.067	16.043	0.072	0.072	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.036	17.705	0.045	0.045	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.942	14.833	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.004	16.906	0.002	0.002	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.004	10.253	0.010	0.010	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.016	12.712	0.001	0.001	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.858	10.298	1.344	1.344	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.074	8.820	0.247	0.247	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.049	9.604	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.040	6.799	-0.262	-0.262	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.040	2.805	-2.576	-1.162	0.481	-0.486	-1.409	0.005
36	A	344	GLY	0	0.027	4.917	-0.365	-0.218	-0.001	-0.002	-0.144	0.000
37	A	345	LEU	0	-0.068	6.952	-0.612	-0.612	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.027	2.041	-3.665	-1.682	3.288	-1.085	-4.186	0.003
39	A	347	THR	0	0.006	2.254	-8.853	-6.713	5.096	-2.079	-5.158	-0.030
40	A	348	ASN	0	0.054	3.821	-0.506	-0.272	0.010	-0.014	-0.229	0.000
41	A	349	LEU	0	-0.072	2.565	-0.440	0.810	0.261	-0.356	-1.155	0.000
42	A	350	ALA	0	0.047	2.390	-3.452	-1.700	2.174	-1.114	-2.811	0.004
43	A	351	ASP	-1	-0.734	3.618	-0.623	-0.350	0.040	-0.022	-0.290	0.001
44	A	352	ARG	1	0.820	6.451	2.941	2.941	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.805	1.448	-39.854	-53.617	35.448	-16.734	-4.951	-0.110
46	A	354	LEU	0	0.026	5.892	0.912	0.912	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.032	8.282	0.421	0.421	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.060	8.581	0.396	0.396	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.015	7.337	0.338	0.338	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.032	10.109	0.232	0.232	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.036	13.320	0.221	0.221	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.012	11.953	0.087	0.087	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.048	13.839	0.094	0.094	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.887	15.516	0.583	0.583	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.790	17.374	0.506	0.506	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.000	16.203	0.034	0.034	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.023	18.908	0.013	0.013	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.002	22.565	0.005	0.005	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.046	17.932	0.011	0.011	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.022	21.778	0.004	0.004	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.930	23.817	-0.201	-0.201	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.069	22.492	0.019	0.019	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.040	25.297	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.016	21.945	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.022	21.509	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.832	21.184	-0.220	-0.220	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.102	19.911	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.031	16.455	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.042	15.873	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.053	15.735	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.005	13.523	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.911	11.629	-0.493	-0.493	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.100	10.871	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.012	10.686	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.039	3.343	-1.141	-0.447	0.027	-0.081	-0.641	0.000
76	A	384	LEU	0	0.024	2.424	-2.481	-0.699	1.825	-0.480	-3.127	-0.005
77	A	385	GLU	-1	-0.842	4.629	-0.321	-0.174	-0.001	-0.006	-0.141	0.000
78	A	386	ILE	0	-0.041	6.818	0.340	0.340	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.013	2.762	-3.472	-0.163	1.650	-1.061	-3.898	0.008
80	A	388	MET	0	-0.049	2.355	-1.403	1.454	1.731	-1.029	-3.559	-0.007
81	A	389	ILE	0	0.002	3.895	0.264	0.424	0.004	-0.005	-0.159	0.000
82	A	390	GLY	0	0.050	5.843	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.020	2.307	-2.406	-0.956	2.416	-0.909	-2.957	0.007
84	A	392	VAL	0	0.009	4.520	-0.705	-0.604	0.000	-0.022	-0.079	0.000
85	A	393	TRP	0	0.006	7.612	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.849	2.870	-4.793	-2.829	0.101	-0.975	-1.090	0.011
87	A	395	SER	0	-0.066	7.293	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.021	10.059	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.973	12.856	0.039	0.039	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.036	12.889	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.025	13.725	0.075	0.075	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.016	14.045	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.905	11.413	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.033	4.995	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.019	7.747	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.043	2.609	-4.654	-0.928	1.126	-1.067	-3.785	0.012
97	A	405	ALA	0	0.046	4.384	-2.140	-1.997	-0.001	-0.013	-0.130	0.000
98	A	406	PRO	0	-0.013	7.100	0.426	0.426	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.012	10.578	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.045	6.599	0.008	0.008	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.014	8.895	0.251	0.251	0.000	0.000	0.000	0.000
102	A	410	LEU	0	0.016	7.059	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.859	10.325	0.457	0.457	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.933	11.271	-0.322	-0.322	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.085	12.143	0.001	0.001	0.000	0.000	0.000	0.000
106	A	414	GLN	0	-0.009	11.316	0.009	0.009	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.065	9.043	0.075	0.075	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.894	9.342	-0.424	-0.424	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.073	10.925	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.023	6.149	0.065	0.065	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.905	8.625	0.714	0.714	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.047	7.701	0.331	0.331	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.025	2.108	-1.279	-0.398	1.579	-0.399	-2.061	0.001
114	A	422	VAL	0	-0.027	6.070	-0.189	-0.189	0.000	0.000	0.000	0.000
115	A	423	GLU	-1	-0.907	8.754	0.232	0.232	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.032	2.831	-1.142	-0.110	0.147	-0.182	-0.997	0.000
117	A	425	PHE	0	0.006	4.836	0.173	0.173	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.800	7.184	0.435	0.435	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.009	7.967	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.066	3.433	-0.667	0.012	0.043	-0.122	-0.599	0.000
121	A	429	LEU	0	0.007	7.357	0.022	0.022	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.017	10.088	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.012	9.589	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.037	9.688	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.052	11.557	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.886	14.181	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.020	10.815	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.965	14.505	-0.275	-0.275	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.075	17.269	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.071	17.385	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.019	19.413	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.055	14.024	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.057	17.943	0.014	0.014	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.051	15.964	0.001	0.001	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.876	16.759	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.738	18.352	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.031	9.486	0.003	0.003	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.017	14.136	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.044	15.504	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.006	14.016	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.930	9.021	0.501	0.501	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.008	12.818	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.012	15.935	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.041	10.460	0.000	0.000	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.019	14.036	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.005	14.835	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.018	16.966	0.028	0.028	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.061	12.761	0.045	0.045	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.101	15.805	0.000	0.000	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.031	17.525	0.022	0.022	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.075	17.677	0.013	0.013	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.061	17.765	0.021	0.021	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.062	21.066	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.059	23.176	0.020	0.020	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.074	25.710	0.002	0.002	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.014	28.423	0.006	0.006	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.007	31.364	0.006	0.006	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.050	32.324	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.907	29.415	0.159	0.159	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.005	27.850	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.055	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.910	30.426	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.666	26.561	-0.190	-0.190	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.889	25.385	0.116	0.116	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.899	26.792	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.026	26.998	0.012	0.012	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.041	22.151	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.039	24.168	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.934	26.049	0.142	0.142	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.064	23.189	0.005	0.005	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.007	19.842	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.860	23.646	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.856	26.062	0.160	0.160	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.000	19.716	0.006	0.006	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.010	23.145	0.010	0.010	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.910	24.597	-0.099	-0.099	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.121	23.287	0.002	0.002	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.023	19.765	0.007	0.007	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.045	23.622	0.010	0.010	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.038	27.029	0.011	0.011	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.014	22.036	0.005	0.005	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.036	22.833	0.009	0.009	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.005	27.079	0.006	0.006	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.901	27.274	0.097	0.097	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.042	26.997	0.001	0.001	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.011	29.118	0.006	0.006	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.044	26.965	0.005	0.005	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.015	31.346	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.069	32.290	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.027	31.958	0.000	0.000	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.021	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.011	28.035	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.035	27.076	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.054	27.082	0.001	0.001	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.804	20.772	0.013	0.013	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.028	22.513	0.003	0.003	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.012	21.967	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.033	21.258	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.016	17.473	0.011	0.011	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.039	17.010	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.036	17.812	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.032	12.976	0.001	0.001	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.034	12.869	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.012	13.161	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.004	10.765	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.008	7.829	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.945	8.743	0.182	0.182	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.055	10.032	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.025	5.997	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.058	5.563	-0.595	-0.595	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.011	6.075	-0.271	-0.271	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.948	6.860	0.134	0.134	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.001	2.848	-0.018	0.482	0.457	-0.339	-0.617	0.001
214	A	522	MET	0	0.051	2.216	-5.417	-4.586	3.269	-1.444	-2.656	-0.032
215	A	523	GLU	-1	-0.914	4.897	1.348	1.430	-0.001	-0.003	-0.079	0.000
216	A	524	HIS	0	-0.035	2.464	-3.996	-1.687	1.408	-1.334	-2.383	0.003
217	A	525	LEU	0	0.019	2.021	1.315	1.123	9.002	-2.137	-6.672	0.009
218	A	526	TYR	0	0.067	3.400	-0.713	-0.896	0.114	0.518	-0.449	0.003
219	A	527	SER	0	-0.065	6.558	-0.460	-0.460	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.017	3.153	-2.201	-1.040	0.212	-0.402	-0.971	0.004
221	A	529	LYS	1	0.977	6.682	-1.783	-1.783	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.096	8.333	-0.588	-0.588	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.839	10.290	-1.411	-1.411	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.028	10.822	-0.205	-0.205	0.000	0.000	0.000	0.000
225	A	533	VAL	0	0.025	8.268	-0.156	-0.156	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.028	6.483	-0.214	-0.214	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.031	9.085	0.280	0.280	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.004	5.316	0.088	0.088	0.000	0.000	0.000	0.000
229	A	537	SER	0	-0.061	8.372	0.003	0.003	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.894	10.100	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.027	10.178	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.035	3.895	-0.452	-0.078	0.003	-0.056	-0.322	0.000
233	A	541	LEU	0	-0.089	7.507	0.210	0.210	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.924	9.611	-0.233	-0.233	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.090	7.606	0.005	0.005	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.993	6.295	0.140	0.140	0.000	0.000	0.000	0.000
238	A	11	HOH	0	-0.026	3.822	-0.309	-0.131	0.002	-0.063	-0.116	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:2:J3Z)