FMO DATABASE

FMODB ID: 9PJ9X

Calculation Name: 1ERR-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: raloxifene

ligand 3-letter code: RAL

PDB ID: 1ERR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3207557.660583
FMO2-HF: Nuclear repulsion	3108361.856231
FMO2-HF: Total energy	-99195.804352
FMO2-MP2: Total energy	-99475.196733

3D Structure

Snapshot

Ligand structure

RAL

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.
-372.016	-364.898	175.935	-80.892	-102.166	0.300

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

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

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.
-372.016	-364.898	175.935	-80.892	-102.166	-0.3

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.699 / 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	0.874	29.700	9.759	9.759	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.055	25.482	0.253	0.253	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.028	29.227	-0.066	-0.066	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.074	27.296	-0.266	-0.266	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.831	26.032	-9.373	-9.373	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.007	25.945	-0.202	-0.202	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.012	21.783	-0.291	-0.291	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.051	21.383	-0.483	-0.483	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.026	20.820	-0.419	-0.419	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.004	20.962	-0.399	-0.399	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.034	17.394	-0.463	-0.463	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.025	16.825	-0.623	-0.623	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.926	16.808	-12.632	-12.632	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.093	15.992	-0.454	-0.454	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.825	11.562	-18.512	-18.512	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.014	8.433	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.004	9.630	0.976	0.976	0.000	0.000	0.000	0.000
18	A	326	ILE	0	-0.002	7.313	-1.492	-1.492	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.046	6.112	1.020	1.020	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.057	7.435	0.681	0.681	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.011	7.867	-2.849	-2.849	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.868	8.771	-24.418	-24.418	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.046	11.444	0.769	0.769	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.852	13.800	-14.598	-14.598	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.001	13.565	0.854	0.854	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.023	15.481	0.833	0.833	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.830	13.464	13.571	13.571	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.016	16.070	0.521	0.521	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.010	11.203	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.016	12.601	0.294	0.294	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.829	9.352	-20.008	-20.008	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.015	8.453	-1.403	-1.403	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.004	8.691	-1.648	-1.648	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.033	6.311	-1.023	-1.023	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.048	2.669	-2.281	-0.700	0.437	-0.415	-1.603	0.002
36	A	344	GLY	0	0.002	4.192	-7.245	-6.982	0.000	-0.048	-0.215	0.000
37	A	345	LEU	0	-0.015	6.618	-2.912	-2.912	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.016	2.567	-7.330	-3.981	2.201	-1.343	-4.206	0.014
39	A	347	THR	0	-0.068	2.098	-15.319	-11.412	5.090	-3.345	-5.652	-0.016
40	A	348	ASN	0	0.039	3.331	-4.654	-5.010	0.032	0.771	-0.447	0.000
41	A	349	LEU	0	0.004	2.673	-1.994	-0.605	0.193	-0.279	-1.303	0.000
42	A	350	ALA	0	0.052	2.319	-3.466	-0.264	2.317	-1.460	-4.059	0.002
43	A	351	ASP	-1	-0.738	1.619	-117.338	-122.256	22.766	-10.839	-7.009	-0.106
44	A	352	ARG	1	0.776	3.901	35.836	36.313	0.002	-0.108	-0.371	0.000
45	A	353	GLU	-1	-0.744	1.312	-79.015	-105.889	64.788	-33.806	-4.108	-0.158
46	A	354	LEU	0	-0.004	2.138	3.873	1.858	6.032	-0.823	-3.194	-0.005
47	A	355	VAL	0	0.016	5.168	3.958	4.058	-0.001	-0.003	-0.096	0.000
48	A	356	HIS	0	-0.027	8.021	3.935	3.935	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.026	5.823	2.508	2.508	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.096	6.346	2.382	2.382	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.011	10.198	1.968	1.968	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.014	11.445	0.950	0.950	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.040	11.609	1.273	1.273	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.854	13.596	19.473	19.473	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.864	15.927	17.405	17.405	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.034	15.465	0.912	0.912	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.026	18.445	0.181	0.181	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.050	21.292	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.002	12.279	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.061	17.847	-0.336	-0.336	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.833	19.195	-11.782	-11.782	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.064	16.778	0.287	0.287	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.010	18.951	-0.345	-0.345	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.048	13.424	-0.240	-0.240	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.001	14.092	-0.416	-0.416	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.799	14.287	-16.295	-16.295	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.062	13.144	-1.386	-1.386	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.033	8.952	-1.294	-1.294	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.027	9.789	-1.398	-1.398	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.043	11.490	-0.826	-0.826	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.022	7.266	-1.163	-1.163	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.942	6.748	-31.249	-31.249	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.087	7.311	-2.097	-2.097	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.062	9.607	-0.457	-0.457	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.023	2.031	-9.966	-7.567	6.101	-1.950	-6.550	-0.018
76	A	384	LEU	0	0.017	2.897	-1.770	0.392	0.332	-0.415	-2.079	0.000
77	A	385	GLU	-1	-0.743	5.813	-16.909	-16.909	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.032	7.234	2.251	2.251	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.015	2.799	-2.571	0.965	2.893	-1.332	-5.097	0.007
80	A	388	MET	0	-0.034	2.826	-1.797	2.452	2.302	-1.687	-4.863	-0.008
81	A	389	ILE	0	-0.026	4.131	1.649	1.814	0.001	-0.012	-0.154	0.000
82	A	390	GLY	0	0.060	5.675	1.260	1.260	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.034	2.087	-0.867	0.777	3.389	-1.140	-3.894	0.001
84	A	392	VAL	0	0.002	4.165	1.019	1.209	0.000	-0.048	-0.142	0.000
85	A	393	TRP	0	0.043	7.258	1.033	1.033	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.750	2.020	12.154	12.584	4.087	-1.852	-2.666	0.024
87	A	395	SER	0	0.010	6.970	0.475	0.475	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.049	9.641	0.623	0.623	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.948	12.674	-9.534	-9.534	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.012	12.277	0.432	0.432	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.045	13.487	-0.251	-0.251	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.061	13.313	0.181	0.181	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.903	11.017	11.258	11.258	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.023	4.555	-0.192	-0.009	-0.001	-0.012	-0.170	0.000
95	A	403	LEU	0	-0.010	8.171	-0.194	-0.194	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.027	2.766	-5.779	-1.812	3.705	-1.425	-6.247	0.004
97	A	405	ALA	0	0.055	4.584	-2.198	-2.082	-0.001	-0.016	-0.100	0.000
98	A	406	PRO	0	0.014	7.326	1.092	1.092	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.040	10.583	0.201	0.201	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.032	7.113	0.061	0.061	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.008	9.120	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.036	7.464	0.471	0.471	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.831	9.986	-11.669	-11.669	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.014	8.996	10.922	10.922	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.074	9.529	-0.435	-0.435	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.086	10.723	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.038	6.915	-0.572	-0.572	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.919	7.061	11.715	11.715	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.074	9.593	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.002	5.465	-0.710	-0.710	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.766	7.020	-20.043	-20.043	0.000	0.000	0.000	0.000
112	A	420	GLY	0	-0.020	5.098	-1.788	-1.779	-0.001	-0.005	-0.004	0.000
113	A	421	MET	0	0.052	2.322	-6.145	-3.281	6.312	-2.548	-6.629	0.026
114	A	422	VAL	0	-0.093	3.673	1.232	1.538	0.008	0.104	-0.418	0.001
115	A	423	GLU	-1	-0.811	5.905	-12.568	-12.568	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.042	2.289	-3.224	-1.450	3.634	-1.520	-3.888	0.016
117	A	425	PHE	0	-0.019	3.839	-1.692	-0.824	0.010	-0.200	-0.679	-0.001
118	A	426	ASP	-1	-0.888	4.383	-11.899	-11.809	0.000	-0.020	-0.070	0.000
119	A	427	MET	0	-0.062	6.281	0.027	0.027	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.028	2.714	-1.605	-0.209	0.687	-0.408	-1.675	0.000
121	A	429	LEU	0	-0.062	6.914	0.201	0.201	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.020	9.429	0.285	0.285	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.004	9.745	0.195	0.195	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.047	10.058	0.200	0.200	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.013	11.642	0.469	0.469	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.952	14.528	10.778	10.778	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.037	10.565	0.256	0.256	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.889	14.290	11.013	11.013	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.048	16.979	0.241	0.241	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.102	18.577	0.177	0.177	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.007	19.260	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.060	13.643	0.072	0.072	0.000	0.000	0.000	0.000
133	A	441	GLN	0	-0.013	17.454	0.027	0.027	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.040	15.693	-0.323	-0.323	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.850	16.322	-11.370	-11.370	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.704	17.830	-10.572	-10.572	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.027	9.158	-0.456	-0.456	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.021	13.744	-0.730	-0.730	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.032	15.228	-0.260	-0.260	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.011	13.962	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.809	9.171	18.309	18.309	0.000	0.000	0.000	0.000
142	A	450	SER	0	-0.004	12.942	-0.809	-0.809	0.000	0.000	0.000	0.000
143	A	451	ILE	0	0.013	16.127	-0.213	-0.213	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.029	10.793	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.042	11.571	-0.603	-0.603	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.002	13.973	-0.235	-0.235	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.011	17.146	0.798	0.798	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.137	13.446	0.775	0.775	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.072	14.851	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.011	15.612	0.395	0.395	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.079	18.819	0.748	0.748	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.096	15.423	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.058	16.509	-0.335	-0.335	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.012	16.072	0.757	0.757	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.051	19.637	0.836	0.836	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.030	22.609	0.001	0.001	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.025	26.094	0.420	0.420	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.033	28.111	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.892	23.970	11.758	11.758	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.012	23.443	-0.248	-0.248	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.054	25.269	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.901	28.058	-9.572	-9.572	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.802	21.963	-12.434	-12.434	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.852	23.011	12.103	12.103	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.825	24.757	-9.974	-9.974	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.048	23.174	0.440	0.440	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.033	19.293	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.032	23.275	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.860	25.621	10.371	10.371	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.057	22.047	0.215	0.215	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.019	20.296	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.915	23.755	-10.057	-10.057	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.874	26.151	9.939	9.939	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.020	19.812	0.191	0.191	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.014	23.217	0.086	0.086	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.919	24.529	-9.230	-9.230	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.100	23.506	0.261	0.261	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.007	19.356	0.142	0.142	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.006	23.400	0.268	0.268	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.027	26.834	0.367	0.367	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.030	21.683	0.269	0.269	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.045	22.712	0.262	0.262	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.026	26.834	0.235	0.235	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.919	26.786	9.132	9.132	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.005	26.845	0.120	0.120	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.037	28.973	0.129	0.129	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.079	26.388	0.157	0.157	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.054	30.650	0.043	0.043	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.060	31.768	-0.167	-0.167	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.006	31.925	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.035	29.233	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.000	27.747	-0.306	-0.306	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.070	26.717	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.100	26.807	-0.246	-0.246	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.789	20.284	9.774	9.774	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.016	22.378	-0.342	-0.342	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.020	22.024	-0.398	-0.398	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.075	21.358	-0.365	-0.365	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.007	17.124	-0.337	-0.337	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.057	17.423	-0.495	-0.495	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.027	18.030	-0.481	-0.481	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.042	13.409	-0.193	-0.193	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.035	13.539	-0.548	-0.548	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.008	14.019	-0.950	-0.950	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.012	12.117	-0.619	-0.619	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.011	8.914	-0.501	-0.501	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.939	9.863	16.760	16.760	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.055	10.350	-1.063	-1.063	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.005	6.117	-0.432	-0.432	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.068	6.490	-1.801	-1.801	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.028	7.126	-3.156	-3.156	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.879	6.140	16.514	16.514	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.016	3.394	-1.682	-0.886	0.093	-0.325	-0.563	0.001
214	A	522	MET	0	-0.018	3.634	-6.437	-5.723	0.008	-0.162	-0.560	-0.001
215	A	523	GLU	-1	-0.883	6.257	-20.321	-20.321	0.000	0.000	0.000	0.000
216	A	524	HIS	0	0.041	1.726	-25.255	-32.669	21.778	-8.530	-5.834	-0.077
217	A	525	LEU	0	-0.025	2.540	-3.428	-0.795	4.542	-1.200	-5.975	0.005
218	A	526	TYR	0	-0.039	4.961	-2.630	-2.377	-0.001	-0.008	-0.245	0.000
219	A	527	SER	0	-0.086	7.184	2.137	2.137	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.043	4.324	1.920	2.199	0.000	-0.010	-0.268	0.000
221	A	529	LYS	1	0.833	8.120	21.795	21.795	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.061	3.657	0.227	0.803	0.012	-0.095	-0.493	0.000
223	A	531	LYS	1	0.853	1.925	59.394	59.814	4.009	-1.373	-3.057	-0.001
224	A	532	ASN	0	0.029	2.512	-16.003	-14.163	1.603	-1.226	-2.217	-0.015
225	A	533	VAL	0	-0.044	4.819	5.005	5.005	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.023	4.589	-4.925	-4.743	-0.001	-0.008	-0.173	0.000
227	A	535	PRO	0	0.027	5.040	-5.263	-5.155	-0.001	-0.002	-0.105	0.000
228	A	536	LEU	0	0.021	2.096	-1.097	-1.875	3.051	-0.374	-1.899	-0.003
229	A	537	TYR	0	0.044	5.010	0.698	0.761	-0.001	-0.001	-0.061	0.000
230	A	538	ASP	-1	-0.855	8.161	-23.536	-23.536	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.012	2.297	-1.302	-1.129	1.453	-0.252	-1.374	-0.003
232	A	540	LEU	0	-0.032	4.414	1.169	1.299	-0.001	-0.007	-0.122	0.000
233	A	541	LEU	0	-0.048	6.847	2.596	2.596	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-1.002	9.127	-25.443	-25.443	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.118	4.113	-0.186	-0.059	0.000	-0.012	-0.115	0.000
236	A	544	LEU	-1	-0.985	9.487	-18.283	-18.283	0.000	0.000	0.000	0.000
238	A	3	HOH	0	-0.005	2.312	-1.345	-0.782	2.076	-1.123	-1.517	0.009

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