FMO DATABASE

FMODB ID: XMMNZ

Calculation Name: 1ERR-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: raloxifene | carboxymethylated cysteine

Ligand 3-letter code: RAL | CCS

Ligand of Interest (LOI): RAL

Structure Source: PDB

PDB ID: 1ERR

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName	RAL
LigandFragmentNumber	237
LigandCharge	RAL=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3199703.263647
FMO2-HF: Nuclear repulsion	3100583.864091
FMO2-HF: Total energy	-99119.399556
FMO2-MP2: Total energy	-99398.619325

3D Structure Molmil

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.
-348.505	-337.315	155.374	-67.479	-99.093	0.279

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.
-348.505	-337.315	155.374	-67.479	-99.093	-0.279

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 : 0.718 / q_NPA : 0.758

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	0.880	0.914	29.717	9.864	9.864	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.060	0.043	25.465	0.241	0.241	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.026	0.006	29.206	-0.072	-0.072	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.082	0.034	27.288	-0.271	-0.271	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.769	-0.887	26.032	-9.483	-9.483	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.015	0.017	25.946	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.016	0.005	21.782	-0.278	-0.278	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.051	0.012	21.380	-0.477	-0.477	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.019	0.005	20.821	-0.413	-0.413	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.004	0.002	20.951	-0.404	-0.404	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.035	-0.030	17.383	-0.478	-0.478	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.023	-0.023	16.817	-0.628	-0.628	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.925	-0.951	16.802	-12.833	-12.833	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.101	-0.041	15.993	-0.456	-0.456	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.824	-0.874	11.563	-19.094	-19.094	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.017	-0.012	8.432	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.006	0.024	9.669	1.008	1.008	0.000	0.000	0.000	0.000
18	A	326	ILE	0	-0.001	-0.022	7.329	-1.652	-1.652	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.042	-0.009	6.169	1.160	1.160	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.052	0.010	7.478	0.699	0.699	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.000	-0.003	7.875	-2.777	-2.777	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.907	-0.959	8.775	-24.253	-24.253	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.004	-0.020	11.449	0.687	0.687	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.969	-0.982	14.413	-14.210	-14.210	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.002	0.044	12.661	0.396	0.396	0.000	0.000	0.000	0.000
26	A	334	THR	0	0.016	-0.031	15.130	0.783	0.783	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.896	0.996	13.484	13.378	13.378	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.019	-0.018	16.069	0.486	0.486	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.024	0.005	11.186	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.016	0.008	12.584	0.249	0.249	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.807	-0.901	9.388	-19.739	-19.739	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.024	-0.026	8.454	-1.589	-1.589	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.010	-0.007	8.692	-1.678	-1.678	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.035	0.041	6.310	-1.036	-1.036	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.048	0.036	2.667	-2.281	-0.656	0.439	-0.428	-1.636	0.003
36	A	344	GLY	0	-0.027	0.028	4.196	-7.047	-6.785	0.000	-0.046	-0.217	0.000
37	A	345	LEU	0	0.011	0.013	6.610	-2.913	-2.913	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.013	-0.010	2.568	-7.532	-4.108	2.159	-1.347	-4.237	0.015
39	A	347	THR	0	-0.076	-0.084	2.125	-14.617	-10.724	4.899	-3.264	-5.528	-0.014
40	A	348	ASN	0	0.035	0.047	3.320	-5.180	-5.567	0.031	0.777	-0.422	0.000
41	A	349	LEU	0	-0.001	-0.006	2.675	-2.117	-0.744	0.191	-0.283	-1.281	0.001
42	A	350	ALA	0	0.055	0.032	2.314	-4.013	-0.780	2.330	-1.467	-4.097	0.003
43	A	351	ASP	-1	-0.752	-0.841	1.631	-119.724	-123.202	21.620	-10.936	-7.206	-0.113
44	A	352	ARG	1	0.794	0.863	3.899	35.695	36.165	0.002	-0.115	-0.357	0.000
45	A	353	GLU	-1	-0.800	-0.863	1.375	-75.111	-97.948	51.836	-23.669	-5.331	-0.136
46	A	354	LEU	0	-0.013	-0.011	2.142	3.338	1.357	6.048	-0.870	-3.197	-0.006
47	A	355	VAL	0	0.014	0.001	5.166	4.009	4.105	-0.001	-0.002	-0.092	0.000
48	A	356	HIS	0	-0.024	-0.016	8.022	3.884	3.884	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.026	0.005	5.828	2.499	2.499	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.103	0.065	6.352	2.317	2.317	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.010	-0.002	10.194	2.087	2.087	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.005	-0.014	11.444	1.016	1.016	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.039	0.023	11.609	1.301	1.301	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.865	0.935	13.596	19.738	19.738	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.866	0.929	15.924	17.679	17.679	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.042	0.000	15.467	0.934	0.934	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.021	-0.018	18.445	0.191	0.191	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.039	0.013	21.293	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.003	-0.001	12.277	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.063	-0.051	17.852	-0.351	-0.351	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.844	-0.904	19.192	-11.922	-11.922	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.046	-0.016	16.780	0.235	0.235	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.003	0.006	18.951	-0.361	-0.361	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.050	0.022	13.441	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.030	0.014	14.091	-1.757	-1.757	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.840	-0.927	14.287	-16.439	-16.439	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.067	-0.011	13.143	-1.502	-1.502	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.028	0.009	8.951	-1.446	-1.446	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.000	0.008	9.789	-2.670	-2.670	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.052	-0.014	11.489	-0.950	-0.950	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.026	-0.027	7.263	-1.289	-1.289	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.934	-0.980	6.742	-31.503	-31.503	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.098	-0.047	7.308	-2.150	-2.150	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.063	0.031	9.495	-0.692	-0.692	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.023	0.007	2.027	-11.291	-8.681	6.158	-2.149	-6.619	-0.021
76	A	384	LEU	0	0.005	0.009	2.894	-1.698	0.436	0.326	-0.412	-2.048	0.000
77	A	385	GLU	-1	-0.755	-0.872	5.815	-17.362	-17.362	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.029	0.002	7.228	2.300	2.300	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.009	-0.002	2.803	-2.574	0.947	2.849	-1.339	-5.030	0.006
80	A	388	MET	0	-0.043	-0.023	2.821	-1.871	2.319	2.313	-1.663	-4.840	-0.008
81	A	389	ILE	0	-0.020	0.008	4.128	1.773	1.940	0.001	-0.013	-0.156	0.000
82	A	390	GLY	0	0.045	0.004	5.678	1.392	1.392	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.036	0.005	2.090	-0.873	0.795	3.441	-1.192	-3.916	0.001
84	A	392	VAL	0	-0.003	0.001	4.168	1.219	1.393	0.000	-0.049	-0.125	0.000
85	A	393	TRP	0	0.053	0.019	7.262	1.082	1.082	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.790	0.869	2.042	14.464	15.022	3.840	-1.793	-2.605	0.023
87	A	395	SER	0	-0.012	-0.016	6.989	0.518	0.518	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.015	0.015	9.647	0.634	0.634	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.918	-0.939	12.679	-10.361	-10.361	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.045	-0.020	12.282	0.427	0.427	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.042	0.011	13.492	-0.227	-0.227	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.061	-0.021	13.310	0.197	0.197	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.899	0.939	11.015	11.332	11.332	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.028	0.022	4.552	-0.196	-0.019	-0.001	-0.012	-0.165	0.000
95	A	403	LEU	0	-0.013	-0.005	8.233	-0.125	-0.125	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.024	0.011	2.769	-6.220	-2.131	3.659	-1.484	-6.263	0.006
97	A	405	ALA	0	0.048	0.034	4.584	-2.506	-2.383	-0.001	-0.015	-0.108	0.000
98	A	406	PRO	0	0.021	0.017	7.339	1.143	1.143	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.030	-0.013	10.584	0.195	0.195	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.045	-0.023	7.115	0.149	0.149	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.016	0.015	9.122	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.050	-0.016	7.462	0.511	0.511	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.809	-0.921	9.984	-11.676	-11.676	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.029	1.005	8.993	10.944	10.944	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.052	-0.037	9.525	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.077	0.036	10.717	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.046	0.025	6.908	-0.530	-0.530	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.849	0.927	7.056	11.713	11.713	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.086	-0.035	9.592	0.012	0.012	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.007	-0.011	5.513	-0.594	-0.594	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.844	-0.913	6.744	-20.825	-20.825	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.019	0.007	5.121	-1.768	-1.767	-0.001	-0.004	0.003	0.000
113	A	421	MET	0	0.038	0.033	2.358	-6.454	-3.457	6.272	-2.575	-6.693	0.027
114	A	422	VAL	0	-0.089	-0.036	3.672	1.189	1.493	0.009	0.103	-0.416	0.001
115	A	423	GLU	-1	-0.803	-0.896	5.905	-12.660	-12.660	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.050	-0.009	2.292	-3.043	-1.258	3.663	-1.535	-3.913	0.015
117	A	425	PHE	0	-0.036	-0.002	3.840	-1.634	-0.783	0.010	-0.174	-0.686	-0.001
118	A	426	ASP	-1	-0.886	-0.962	4.383	-11.988	-11.896	0.000	-0.014	-0.077	0.000
119	A	427	MET	0	-0.058	0.006	6.282	0.040	0.040	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.044	-0.002	2.710	-1.594	-0.210	0.682	-0.403	-1.663	0.001
121	A	429	LEU	0	-0.070	-0.031	6.916	0.198	0.198	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.025	-0.009	9.431	0.276	0.276	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.004	0.000	9.748	0.232	0.232	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.039	0.012	10.062	0.304	0.304	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.006	-0.006	11.647	0.486	0.486	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.958	0.972	14.526	10.957	10.957	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.033	0.010	10.564	0.262	0.262	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.908	0.943	14.281	11.248	11.248	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.058	-0.012	16.983	0.249	0.249	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.104	-0.058	18.578	0.181	0.181	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.007	-0.004	19.261	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.055	-0.017	13.644	0.084	0.084	0.000	0.000	0.000	0.000
133	A	441	GLN	0	-0.017	-0.001	17.454	0.034	0.034	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.043	0.021	15.693	-0.339	-0.339	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.854	-0.943	16.320	-11.610	-11.610	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.712	-0.849	17.829	-10.773	-10.773	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.026	-0.009	9.157	-0.489	-0.489	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.033	0.017	13.740	-0.753	-0.753	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.032	-0.008	15.224	-0.262	-0.262	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.009	-0.003	13.959	-0.239	-0.239	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.823	0.891	9.170	18.867	18.867	0.000	0.000	0.000	0.000
142	A	450	SER	0	-0.001	-0.003	12.937	-0.857	-0.857	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.008	0.006	16.120	-0.223	-0.223	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.028	-0.016	10.785	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.034	-0.002	11.572	-0.629	-0.629	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.008	-0.008	13.974	-0.210	-0.210	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.007	0.000	17.126	0.860	0.860	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.115	-0.104	13.450	0.812	0.812	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.080	0.036	14.849	-0.192	-0.192	0.000	0.000	0.000	0.000
150	A	458	VAL	0	-0.003	0.021	15.609	0.460	0.460	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.044	-0.033	18.721	0.686	0.686	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.023	-0.011	15.279	0.380	0.380	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.048	0.007	15.953	0.848	0.848	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.050	0.043	20.927	0.731	0.731	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.010	0.007	23.867	0.500	0.500	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.017	-0.011	23.373	0.612	0.612	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.012	-0.007	22.327	0.357	0.357	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.004	-0.002	25.194	0.319	0.319	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.873	0.945	25.971	11.586	11.586	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.032	-0.019	26.848	0.128	0.128	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.014	0.008	29.380	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.788	-0.886	28.151	-9.997	-9.997	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.834	-0.919	21.243	-13.258	-13.258	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.868	0.932	23.726	10.145	10.145	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.911	-0.975	24.756	-10.029	-10.029	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.050	-0.036	23.178	0.430	0.430	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.058	0.028	19.297	0.020	0.020	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.030	0.007	23.273	-0.182	-0.182	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.832	0.920	25.623	10.434	10.434	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.052	-0.006	22.055	0.218	0.218	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.020	-0.005	20.293	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.915	-0.962	23.750	-10.181	-10.181	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.880	0.963	26.145	10.074	10.074	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.015	0.005	19.807	0.183	0.183	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.017	0.019	23.212	0.047	0.047	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.919	-0.949	24.524	-9.351	-9.351	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.105	-0.066	23.490	0.272	0.272	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.011	-0.015	19.351	0.145	0.145	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.005	-0.011	23.396	0.273	0.273	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.040	-0.024	26.831	0.411	0.411	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.021	-0.023	21.688	0.248	0.248	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.042	-0.001	22.709	0.269	0.269	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.018	0.014	26.832	0.240	0.240	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.823	0.919	28.687	9.094	9.094	0.000	0.000	0.000	0.000
185	A	493	ALA	0	0.022	0.007	26.843	0.123	0.123	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.041	-0.017	28.972	0.134	0.134	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.079	-0.031	26.382	0.156	0.156	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.036	0.009	30.650	0.101	0.101	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.074	0.011	31.766	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.001	-0.004	31.922	-0.185	-0.185	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.016	0.006	29.233	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.020	0.006	27.746	-0.311	-0.311	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.060	0.040	26.716	-0.151	-0.151	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.091	-0.037	26.806	-0.269	-0.269	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.791	0.876	20.294	9.927	9.927	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.023	0.009	22.377	-0.360	-0.360	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.013	0.000	22.022	-0.414	-0.414	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.082	-0.056	21.360	-0.388	-0.388	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.004	0.009	17.122	-0.355	-0.355	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.060	0.029	17.420	-0.519	-0.519	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.026	-0.009	18.027	-0.498	-0.498	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.041	-0.024	13.405	-0.216	-0.216	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.039	0.014	13.525	-0.587	-0.587	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.013	0.003	14.019	-0.977	-0.977	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.011	0.003	12.121	-0.622	-0.622	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.011	0.004	8.906	-0.526	-0.526	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.935	0.978	9.863	16.997	16.997	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.054	-0.017	10.371	-1.051	-1.051	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.012	0.001	6.123	-0.400	-0.400	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.041	0.023	6.490	-1.602	-1.602	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.062	0.022	7.130	-3.049	-3.049	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.872	0.939	6.117	16.728	16.728	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.020	-0.006	3.395	-1.679	-0.896	0.092	-0.320	-0.555	0.001
214	A	522	MET	0	-0.021	-0.001	3.637	-6.492	-5.769	0.008	-0.169	-0.562	-0.001
215	A	523	GLU	-1	-0.908	-0.953	6.261	-20.334	-20.334	0.000	0.000	0.000	0.000
216	A	524	HIS	0	0.042	0.053	1.739	-26.375	-33.334	20.989	-8.126	-5.903	-0.080
217	A	525	LEU	0	-0.029	-0.032	2.540	-3.935	-1.385	4.578	-1.149	-5.979	0.003
218	A	526	TYR	0	-0.037	-0.043	4.962	-2.671	-2.423	-0.001	-0.010	-0.238	0.000
219	A	527	SER	0	-0.054	-0.030	7.761	1.130	1.130	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.028	0.009	4.179	1.192	1.507	0.000	-0.015	-0.300	0.000
221	A	529	LYS	1	0.864	0.927	5.125	31.651	31.651	0.000	0.000	0.000	0.000
222	A	530	CYS	0	0.002	0.021	4.560	-7.889	-7.674	-0.001	-0.010	-0.205	0.000
223	A	531	LYS	1	0.850	0.923	2.107	64.505	65.303	2.419	-0.652	-2.566	0.004
224	A	532	ASN	0	0.018	-0.010	5.425	3.905	3.905	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.009	-0.011	4.018	-2.257	-2.006	0.000	-0.026	-0.225	0.000
226	A	534	VAL	0	0.050	0.032	5.670	-0.339	-0.339	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.018	-0.007	7.450	0.189	0.189	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.002	0.023	2.092	-3.950	-4.745	3.064	-0.344	-1.926	-0.005
229	A	537	TYR	0	0.043	0.009	5.017	0.098	0.185	-0.001	-0.001	-0.086	0.000
230	A	538	ASP	-1	-0.869	-0.943	8.164	-23.667	-23.667	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.038	-0.012	2.301	-1.349	-1.161	1.454	-0.263	-1.379	-0.004
232	A	540	LEU	0	-0.027	-0.012	4.405	0.682	0.821	-0.001	-0.008	-0.132	0.000
233	A	541	LEU	0	-0.021	-0.006	6.847	2.369	2.369	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.981	-0.986	9.331	-20.043	-20.043	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.141	-0.086	4.109	-0.511	-0.382	0.000	-0.013	-0.116	0.000
236	A	544	LEU	-1	-0.981	-0.977	9.487	-18.603	-18.603	0.000	0.000	0.000	0.000

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