FMO DATABASE

FMODB ID: P9Y82

Calculation Name: 1ERR-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: raloxifene

ligand 3-letter code: RAL

PDB ID: 1ERR

Chain ID: B

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3209899.171926
FMO2-HF: Nuclear repulsion	3110778.928716
FMO2-HF: Total energy	-99120.24321
FMO2-MP2: Total energy	-99399.305278

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.
-404.087	-411.594	206.301	-89.306	-109.493	0.309

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

Summations of interaction energy for fragment #237(B: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.
-404.087	-411.594	206.301	-89.306	-109.493	-0.309

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.689 / q_NPA : 0.715

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	B	309	SER	1	0.871	0.912	30.108	9.766	9.766	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.072	0.052	25.410	0.315	0.315	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.036	-0.006	29.370	-0.027	-0.027	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.075	0.039	27.131	-0.285	-0.285	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.806	-0.930	25.991	-9.465	-9.465	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.003	0.012	26.104	-0.225	-0.225	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.003	0.017	21.178	-0.271	-0.271	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.049	0.018	20.998	-0.477	-0.477	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.013	-0.005	20.822	-0.402	-0.402	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.009	0.004	21.196	-0.332	-0.332	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.041	-0.023	17.286	-0.579	-0.579	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.027	-0.026	16.629	-0.650	-0.650	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.952	-0.961	16.982	-13.137	-13.137	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.073	-0.035	15.861	-0.435	-0.435	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.835	-0.885	11.459	-19.173	-19.173	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.022	-0.005	8.339	-0.025	-0.025	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.006	0.013	9.994	1.076	1.076	0.000	0.000	0.000	0.000
18	B	326	ILE	0	-0.016	-0.025	7.320	-1.648	-1.648	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.024	0.001	6.069	1.300	1.300	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.021	-0.008	7.464	1.028	1.028	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.062	0.033	7.863	-3.005	-3.005	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.849	-0.922	8.760	-25.193	-25.193	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.063	-0.037	11.314	0.189	0.189	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.741	-0.873	12.996	-15.707	-15.707	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.055	-0.023	14.641	-0.376	-0.376	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.057	-0.033	12.455	0.353	0.353	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.899	0.940	14.701	14.875	14.875	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.007	0.022	13.285	0.780	0.780	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.029	0.004	13.292	-0.969	-0.969	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.052	0.021	9.722	0.072	0.072	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.856	-0.904	8.544	-24.604	-24.604	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.023	0.007	7.920	-2.734	-2.734	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.014	-0.030	10.023	0.879	0.879	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.032	0.007	6.719	-1.472	-1.472	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.052	0.021	2.567	-0.556	1.051	0.569	-0.369	-1.806	0.003
36	B	344	GLY	0	0.023	0.058	4.441	-6.843	-6.587	-0.001	-0.025	-0.230	0.000
37	B	345	LEU	0	-0.028	-0.005	6.454	-3.649	-3.649	0.000	0.000	0.000	0.000
38	B	346	LEU	0	0.001	0.011	2.616	-6.668	-3.048	1.872	-1.318	-4.174	0.013
39	B	347	THR	0	-0.036	-0.063	2.050	-15.354	-12.073	6.372	-3.440	-6.212	-0.022
40	B	348	ASN	0	0.010	0.028	3.226	-6.032	-6.145	0.050	0.784	-0.721	-0.002
41	B	349	LEU	0	-0.015	-0.003	2.712	-2.061	-0.382	0.442	-0.436	-1.686	0.003
42	B	350	ALA	0	0.013	0.006	2.207	-5.095	-1.901	3.920	-1.936	-5.179	0.001
43	B	351	ASP	-1	-0.819	-0.891	1.755	-129.787	-125.439	14.273	-10.163	-8.457	-0.125
44	B	352	ARG	1	0.773	0.853	3.928	36.178	36.612	0.001	-0.096	-0.339	0.000
45	B	353	GLU	-1	-0.800	-0.851	1.309	-79.353	-110.307	68.349	-32.472	-4.924	-0.149
46	B	354	LEU	0	-0.008	0.001	2.287	3.409	3.631	3.038	-0.533	-2.727	-0.003
47	B	355	VAL	0	0.036	0.019	5.213	4.909	4.986	-0.001	-0.002	-0.075	0.000
48	B	356	HIS	0	-0.012	-0.023	7.936	4.141	4.141	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.037	0.003	6.089	2.295	2.295	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.062	0.047	6.596	2.693	2.693	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.015	-0.017	10.207	3.457	3.457	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.015	0.003	11.228	0.992	0.992	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.022	0.012	11.411	1.331	1.331	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.850	0.924	13.550	19.761	19.761	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.866	0.926	16.172	17.601	17.601	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.020	0.005	15.736	0.939	0.939	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.031	-0.032	18.550	0.190	0.190	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.027	0.007	21.583	0.010	0.010	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.009	0.012	12.491	-0.051	-0.051	0.000	0.000	0.000	0.000
60	B	368	VAL	0	0.013	-0.037	17.725	-0.451	-0.451	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.893	-0.930	19.371	-11.989	-11.989	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.051	-0.014	17.192	0.282	0.282	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.013	0.011	18.901	-0.387	-0.387	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.063	0.028	13.506	-0.351	-0.351	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.065	0.015	14.314	-1.625	-1.625	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.821	-0.923	14.302	-16.045	-16.045	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.044	0.018	13.416	-1.507	-1.507	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.038	0.013	9.146	-1.568	-1.568	0.000	0.000	0.000	0.000
69	B	377	HIS	0	-0.002	-0.002	9.790	-1.768	-1.768	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.038	-0.003	11.437	-0.900	-0.900	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.008	-0.015	7.332	-0.992	-0.992	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.924	-0.976	6.747	-30.384	-30.384	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.061	-0.025	7.348	-1.680	-1.680	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.016	0.009	9.702	-0.613	-0.613	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.023	0.008	2.015	-10.491	-7.440	4.895	-1.795	-6.152	-0.018
76	B	384	LEU	0	0.009	0.014	2.919	-2.434	-0.332	0.253	-0.391	-1.964	0.000
77	B	385	GLU	-1	-0.792	-0.928	5.801	-16.867	-16.867	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.040	-0.012	7.335	2.110	2.110	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.012	0.003	2.513	-3.455	0.785	2.625	-1.584	-5.281	0.009
80	B	388	MET	0	-0.043	-0.020	2.929	-0.879	2.747	1.939	-1.525	-4.039	-0.007
81	B	389	ILE	0	-0.011	0.021	4.042	1.709	1.863	0.002	-0.002	-0.155	0.000
82	B	390	GLY	0	0.047	0.008	5.538	1.427	1.427	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.044	-0.007	2.162	-0.525	-0.133	5.561	-1.323	-4.630	0.002
84	B	392	VAL	0	0.004	0.004	4.217	1.170	1.344	0.001	-0.054	-0.120	0.000
85	B	393	TRP	0	0.014	0.002	7.250	1.048	1.048	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.846	0.916	1.995	14.700	14.683	4.702	-1.953	-2.732	0.025
87	B	395	SER	0	-0.019	-0.012	7.091	0.486	0.486	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.010	-0.001	9.698	0.691	0.691	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.894	-0.935	12.705	-10.480	-10.480	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.015	-0.003	12.306	0.246	0.246	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.020	0.007	13.568	-0.228	-0.228	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.045	-0.012	13.631	0.198	0.198	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.878	0.933	10.975	12.195	12.195	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.016	0.029	4.587	-0.192	-0.016	-0.001	-0.015	-0.161	0.000
95	B	403	LEU	0	-0.007	-0.009	8.182	-0.172	-0.172	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.023	0.006	2.919	-5.573	-1.484	2.186	-1.190	-5.086	0.004
97	B	405	ALA	0	0.058	0.018	4.716	-2.622	-2.519	-0.001	-0.012	-0.091	0.000
98	B	406	PRO	0	0.022	0.018	7.448	1.245	1.245	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.055	-0.034	10.543	0.018	0.018	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.025	-0.022	6.714	-0.133	-0.133	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.025	0.029	9.043	-0.337	-0.337	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.067	-0.028	7.227	0.485	0.485	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.825	-0.931	10.341	-11.642	-11.642	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.982	0.986	9.265	11.061	11.061	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.031	-0.042	9.442	-0.176	-0.176	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.014	0.012	10.864	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.070	0.030	6.939	-0.565	-0.565	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.901	0.961	7.278	11.292	11.292	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.118	-0.039	9.715	0.018	0.018	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.002	-0.017	5.505	-0.963	-0.963	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.875	-0.943	6.841	-14.853	-14.853	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.048	0.031	5.313	-1.876	-1.876	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.043	-0.004	2.540	-5.007	-0.560	2.697	-1.915	-5.230	0.022
114	B	422	VAL	0	-0.012	-0.015	3.902	0.350	0.838	0.004	-0.095	-0.397	0.000
115	B	423	GLU	-1	-0.848	-0.919	6.532	-14.143	-14.143	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.071	0.005	2.371	-1.138	-1.516	5.782	-1.281	-4.123	0.012
117	B	425	PHE	0	-0.007	-0.001	3.791	-1.422	-0.633	0.008	-0.148	-0.648	-0.001
118	B	426	ASP	-1	-0.892	-0.957	4.464	-11.802	-11.725	0.000	-0.011	-0.065	0.000
119	B	427	MET	0	-0.072	0.000	6.202	0.291	0.291	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.025	0.006	2.658	-1.572	-0.233	0.829	-0.429	-1.738	0.001
121	B	429	LEU	0	-0.030	-0.010	6.812	0.251	0.251	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.027	-0.013	9.520	0.292	0.292	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.010	-0.011	9.691	0.302	0.302	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.026	0.010	10.119	0.294	0.294	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.080	-0.030	11.759	0.466	0.466	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.967	0.979	14.743	10.861	10.861	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.037	-0.007	10.282	0.293	0.293	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.900	0.945	14.255	11.352	11.352	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.016	0.006	17.058	0.307	0.307	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.112	-0.045	18.490	0.249	0.249	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.009	0.006	19.355	0.016	0.016	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.044	-0.006	13.660	0.104	0.104	0.000	0.000	0.000	0.000
133	B	441	GLN	0	-0.027	-0.033	17.243	-0.024	-0.024	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.057	0.023	15.723	-0.395	-0.395	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.867	-0.944	16.519	-11.534	-11.534	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.726	-0.846	18.044	-10.823	-10.823	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.029	-0.013	9.294	-0.460	-0.460	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.024	0.002	13.823	-0.723	-0.723	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.034	-0.007	15.207	-0.232	-0.232	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.007	-0.016	14.155	-0.211	-0.211	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.827	0.907	9.161	18.820	18.820	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.044	0.022	12.826	-1.141	-1.141	0.000	0.000	0.000	0.000
143	B	451	ILE	0	0.004	0.008	16.002	-0.217	-0.217	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.029	-0.012	10.878	-0.091	-0.091	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.024	-0.008	11.801	-0.492	-0.492	0.000	0.000	0.000	0.000
146	B	454	LEU	0	-0.001	-0.004	13.941	-0.146	-0.146	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.021	0.016	17.165	0.611	0.611	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.069	-0.051	13.595	0.875	0.875	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.074	0.035	14.588	-0.490	-0.490	0.000	0.000	0.000	0.000
150	B	458	VAL	0	-0.030	-0.008	15.482	0.338	0.338	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.083	-0.047	18.688	0.904	0.904	0.000	0.000	0.000	0.000
152	B	460	THR	0	0.000	0.000	18.496	-0.479	-0.479	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.015	0.007	14.109	0.473	0.473	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.087	0.047	16.372	0.333	0.333	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.078	-0.046	19.235	0.603	0.603	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.072	-0.039	19.033	0.453	0.453	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.002	0.009	17.453	-0.098	-0.098	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.004	0.012	20.283	0.435	0.435	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.954	0.980	22.985	10.105	10.105	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.021	0.001	25.740	0.251	0.251	0.000	0.000	0.000	0.000
161	B	469	LEU	0	0.039	0.029	26.230	-0.387	-0.387	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.852	-0.951	27.640	-10.372	-10.372	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.861	-0.929	22.268	-12.795	-12.795	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.825	0.907	22.536	12.226	12.226	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.846	-0.940	24.592	-10.212	-10.212	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.100	-0.022	23.035	0.533	0.533	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.096	0.049	18.958	0.054	0.054	0.000	0.000	0.000	0.000
168	B	476	HIS	0	-0.026	-0.016	23.032	-0.164	-0.164	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.872	0.927	25.568	10.455	10.455	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.046	-0.011	22.038	0.216	0.216	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.002	0.001	20.348	0.022	0.022	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.899	-0.946	23.749	-9.999	-9.999	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.891	0.965	25.993	9.900	9.900	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.006	0.008	19.794	0.143	0.143	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.005	0.018	23.229	0.040	0.040	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.907	-0.956	24.570	-9.266	-9.266	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.097	-0.079	23.184	0.253	0.253	0.000	0.000	0.000	0.000
178	B	486	LEU	0	-0.004	-0.018	19.458	0.140	0.140	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.017	-0.011	23.407	0.220	0.220	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.039	-0.012	26.814	0.384	0.384	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.004	-0.005	21.693	0.240	0.240	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.027	-0.006	22.498	0.266	0.266	0.000	0.000	0.000	0.000
183	B	491	ALA	0	0.011	0.004	26.680	0.216	0.216	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.888	0.971	28.242	9.054	9.054	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.034	-0.024	26.555	0.180	0.180	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.025	-0.007	28.682	0.127	0.127	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.064	-0.032	26.078	0.146	0.146	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.020	-0.009	30.651	0.008	0.008	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.078	0.020	31.728	-0.170	-0.170	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.005	0.016	31.855	-0.165	-0.165	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.021	0.011	29.228	-0.169	-0.169	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.021	0.017	27.659	-0.276	-0.276	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.078	0.030	26.747	-0.156	-0.156	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.106	-0.040	26.809	-0.107	-0.107	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.774	0.861	20.510	9.912	9.912	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.043	0.021	22.345	-0.338	-0.338	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.014	0.003	22.014	-0.413	-0.413	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.071	-0.049	21.165	-0.391	-0.391	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.008	-0.001	17.354	-0.332	-0.332	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.043	0.013	17.351	-0.513	-0.513	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.029	-0.002	18.395	-0.392	-0.392	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.031	-0.017	13.480	-0.250	-0.250	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.046	0.032	13.535	-0.658	-0.658	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.003	-0.014	14.249	-0.665	-0.665	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.026	-0.012	12.128	-0.577	-0.577	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.027	0.029	9.082	-0.493	-0.493	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.936	0.986	9.938	16.495	16.495	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.035	0.005	10.857	-0.988	-0.988	0.000	0.000	0.000	0.000
209	B	517	MET	0	0.011	-0.002	6.195	-0.427	-0.427	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.049	0.030	6.435	-1.628	-1.628	0.000	0.000	0.000	0.000
211	B	519	ASN	0	-0.007	-0.017	7.188	-0.745	-0.745	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.942	0.962	6.345	15.142	15.142	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.011	0.001	3.388	-1.587	-0.586	0.110	-0.436	-0.674	0.002
214	B	522	MET	0	-0.005	-0.006	3.672	-5.315	-4.651	0.007	-0.155	-0.516	-0.001
215	B	523	GLU	-1	-0.928	-0.955	6.104	-19.139	-19.139	0.000	0.000	0.000	0.000
216	B	524	HIS	0	0.040	0.080	1.543	-24.231	-47.695	44.948	-15.678	-5.806	-0.071
217	B	525	LEU	0	0.044	0.007	2.196	-3.924	-0.938	4.028	-1.245	-5.770	0.006
218	B	526	TYR	0	0.000	-0.005	4.855	-0.269	-0.070	-0.001	-0.007	-0.192	0.000
219	B	527	SER	0	-0.060	-0.021	6.978	2.153	2.153	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.005	-0.004	6.695	1.144	1.144	0.000	0.000	0.000	0.000
221	B	529	LYS	1	0.829	0.924	6.828	25.819	25.819	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.009	0.006	1.998	0.650	-3.940	15.693	-4.306	-6.797	0.027
223	B	531	LYS	1	0.820	0.888	4.665	26.609	26.787	-0.001	-0.014	-0.164	0.000
224	B	532	ASN	0	-0.003	0.001	6.341	1.626	1.626	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.028	-0.014	1.952	0.792	0.854	3.634	-0.958	-2.738	-0.002
226	B	534	VAL	0	0.019	-0.009	2.485	-16.140	-15.413	5.064	-1.892	-3.900	-0.028
227	B	535	PRO	0	-0.009	-0.004	3.906	1.706	1.907	-0.001	0.003	-0.204	0.000
228	B	536	LEU	0	-0.006	0.003	2.503	-10.534	-9.181	1.351	-0.648	-2.055	-0.007
229	B	537	TYR	0	0.050	0.034	4.907	0.230	0.316	-0.001	-0.001	-0.084	0.000
230	B	538	ASP	-1	-0.845	-0.952	8.458	-25.192	-25.192	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.060	0.000	2.456	-1.112	-0.783	1.105	-0.219	-1.214	-0.003
232	B	540	LEU	0	0.007	-0.020	4.019	0.223	0.383	0.000	-0.017	-0.143	0.000
233	B	541	LEU	0	-0.019	-0.004	7.112	2.244	2.244	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.961	-0.982	9.841	-19.501	-19.501	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.136	-0.058	4.690	0.384	0.482	-0.001	-0.004	-0.094	0.000
236	B	544	LEU	-1	-0.972	-0.977	9.915	-18.583	-18.583	0.000	0.000	0.000	0.000

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