FMO DATABASE

FMODB ID: XR1Y8

Calculation Name: 2IOK-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-(2-phenyl-1h-indol-3-yl)acetamide

ligand 3-letter code: IOK

PDB ID: 2IOK

Chain ID: A

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
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3170047.687451
FMO2-HF: Nuclear repulsion	3071499.038307
FMO2-HF: Total energy	-98548.649144
FMO2-MP2: Total energy	-98827.266446

3D Structure

Snapshot

Ligand structure

IOK

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.
-92.462	-72.773	106.120	-38.096	-87.711	0.025

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

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

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.
-92.462	-72.773	106.12	-38.096	-87.711	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.071

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	0.861	0.901	29.908	-0.093	-0.093	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.088	0.067	25.065	0.000	0.000	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.042	0.014	29.053	0.007	0.007	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.091	0.054	26.565	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.833	-0.918	25.518	0.079	0.079	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.055	-0.044	25.680	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.005	0.001	22.049	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.022	-0.001	21.132	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.016	0.023	20.576	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.072	0.022	21.075	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.042	-0.033	16.852	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.064	-0.036	16.499	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.972	-0.970	16.996	-0.127	-0.127	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.085	-0.038	15.729	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.841	-0.908	11.875	-0.490	-0.490	0.000	0.000	0.000	0.000
16	A	324	PRO	0	0.007	0.014	8.734	0.013	0.013	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.032	-0.004	10.189	0.071	0.071	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.012	-0.012	8.733	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.001	0.013	5.982	0.215	0.215	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.028	-0.015	7.769	0.230	0.230	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.008	-0.010	8.255	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.832	-0.901	9.203	-0.706	-0.706	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.064	-0.068	11.408	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.888	-0.935	14.120	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.030	0.035	15.204	0.002	0.002	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.098	-0.062	18.079	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.838	0.921	12.221	0.529	0.529	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.015	-0.003	17.285	0.041	0.041	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.049	-0.002	15.421	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.040	-0.028	15.976	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.835	-0.901	14.206	-0.621	-0.621	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.015	0.007	12.252	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.029	-0.024	9.128	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.023	0.024	4.446	-0.418	-0.104	-0.001	-0.013	-0.301	0.000
35	A	343	MET	0	0.074	0.048	2.063	-2.634	-6.327	12.768	-2.941	-6.133	0.005
36	A	344	GLY	0	0.015	0.014	3.995	-0.436	-0.067	0.001	-0.105	-0.265	-0.001
37	A	345	LEU	0	0.027	0.013	6.429	0.146	0.146	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.017	-0.017	2.650	-4.353	0.265	1.935	-1.386	-5.167	0.011
39	A	347	THR	0	-0.108	-0.071	2.487	-5.633	-1.406	1.037	-1.958	-3.305	-0.015
40	A	348	ASN	0	-0.042	-0.027	3.416	0.275	0.324	0.028	0.296	-0.373	-0.001
41	A	349	LEU	0	0.046	0.012	2.507	-1.888	-0.082	0.878	-0.692	-1.991	0.007
42	A	350	ALA	0	0.034	0.028	2.099	-2.773	-0.996	3.505	-1.666	-3.616	-0.001
43	A	351	ASP	-1	-0.805	-0.873	3.310	-1.541	-1.381	0.068	0.126	-0.353	0.000
44	A	352	ARG	1	0.899	0.948	6.550	0.884	0.884	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.796	-0.888	1.512	-28.231	-43.849	32.734	-11.773	-5.343	-0.106
46	A	354	LEU	0	-0.049	-0.023	5.478	0.262	0.262	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.025	0.015	7.803	0.228	0.228	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.068	-0.064	8.355	0.294	0.294	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.035	0.004	7.238	0.292	0.292	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.059	0.050	9.658	0.214	0.214	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.017	-0.020	12.746	0.151	0.151	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.025	0.003	11.300	0.029	0.029	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.004	-0.012	13.373	0.093	0.093	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.896	0.949	14.871	0.201	0.201	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.861	0.944	16.357	0.190	0.190	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.030	-0.001	15.881	0.020	0.020	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.032	-0.027	18.535	0.018	0.018	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.024	0.010	22.230	0.029	0.029	0.000	0.000	0.000	0.000
59	A	367	PHE	0	-0.024	-0.016	17.436	0.018	0.018	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.007	-0.013	21.202	0.005	0.005	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.940	-0.961	23.173	0.087	0.087	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.083	-0.021	21.793	0.010	0.010	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.006	0.019	24.793	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.044	0.011	20.747	0.022	0.022	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.015	-0.020	20.975	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.888	-0.960	20.955	0.275	0.275	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.108	-0.063	19.327	0.027	0.027	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.027	0.001	16.390	0.001	0.001	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.020	0.027	15.826	0.050	0.050	0.000	0.000	0.000	0.000
70	A	378	LEU	0	0.015	-0.003	15.366	0.122	0.122	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.030	0.036	12.651	0.175	0.175	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.869	-0.936	11.026	0.519	0.519	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.139	-0.069	11.282	0.187	0.187	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.001	0.005	10.572	0.400	0.400	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.057	0.017	2.642	-1.094	0.235	0.264	-0.323	-1.271	0.001
76	A	384	LEU	0	-0.045	-0.015	2.229	-4.813	-2.726	5.628	-2.013	-5.703	0.016
77	A	385	GLU	-1	-0.869	-0.963	5.071	3.121	3.310	-0.001	-0.002	-0.186	0.000
78	A	386	ILE	0	-0.011	-0.007	7.430	-0.425	-0.425	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.013	0.007	2.318	-3.619	-0.653	3.315	-1.492	-4.788	0.010
80	A	388	MET	0	-0.026	0.010	2.441	-5.798	-4.199	3.682	-1.252	-4.029	0.007
81	A	389	ILE	0	-0.008	-0.003	4.098	-0.538	-0.391	0.000	-0.010	-0.137	0.000
82	A	390	GLY	0	0.054	0.026	5.594	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.012	-0.016	2.551	-2.530	-0.702	1.492	-0.735	-2.585	0.006
84	A	392	VAL	0	-0.023	-0.010	4.496	0.056	0.172	0.000	-0.019	-0.097	0.000
85	A	393	TRP	0	0.012	0.022	7.608	0.056	0.056	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.823	0.912	2.890	1.051	2.228	0.040	-0.494	-0.723	0.004
87	A	395	SER	0	-0.073	-0.032	7.194	0.129	0.129	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.021	0.049	9.877	0.022	0.022	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.940	-0.958	13.093	0.201	0.201	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.046	-0.026	12.220	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.021	-0.002	12.675	0.103	0.103	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.049	-0.014	12.104	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.916	0.931	10.194	-0.424	-0.424	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.011	0.004	3.793	-0.299	-0.048	0.002	-0.028	-0.225	0.000
95	A	403	LEU	0	0.001	-0.001	7.932	0.187	0.187	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.019	0.011	2.536	-6.800	-3.606	4.792	-1.617	-6.368	0.018
97	A	405	ALA	0	0.088	0.067	5.531	-0.969	-0.872	-0.001	-0.005	-0.091	0.000
98	A	406	PRO	0	-0.003	0.003	7.670	0.122	0.122	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.022	0.022	10.924	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.035	-0.019	6.974	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	409	LEU	0	-0.004	0.013	9.373	0.399	0.399	0.000	0.000	0.000	0.000
102	A	410	LEU	0	0.015	0.004	7.086	-0.164	-0.164	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.877	-0.939	9.405	0.374	0.374	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.025	1.009	8.617	-0.518	-0.518	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.018	-0.014	9.355	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.002	0.003	8.907	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.037	0.020	6.543	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.881	0.938	6.974	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.026	-0.012	8.355	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.014	0.016	2.450	-0.789	-1.246	3.582	-0.702	-2.423	0.008
111	A	419	GLU	-1	-0.910	-0.963	3.943	-2.394	-1.899	0.002	-0.079	-0.419	0.000
112	A	420	GLY	0	0.059	0.032	3.245	-2.152	-1.098	0.078	-0.485	-0.647	-0.004
113	A	421	MET	0	-0.093	-0.033	2.134	-1.258	-0.689	6.090	-1.432	-5.227	0.012
114	A	422	VAL	0	0.020	0.023	4.303	0.304	0.603	0.002	-0.053	-0.249	0.000
115	A	423	GLU	-1	-0.836	-0.919	6.501	0.025	0.025	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.011	-0.006	2.263	-3.563	-0.504	2.193	-1.134	-4.117	0.002
117	A	425	PHE	0	0.024	0.018	3.485	-0.506	0.369	0.023	-0.139	-0.759	0.000
118	A	426	ASP	-1	-0.878	-0.958	4.814	0.615	0.651	-0.001	-0.003	-0.032	0.000
119	A	427	MET	0	-0.066	-0.027	6.491	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.061	0.017	2.144	-0.201	-1.598	4.778	-0.632	-2.749	-0.003
121	A	429	LEU	0	-0.081	-0.033	6.268	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.046	-0.025	8.630	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.009	-0.008	9.392	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.033	0.023	10.000	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.039	-0.011	11.905	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.920	0.970	14.335	-0.669	-0.669	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.057	0.004	10.620	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.905	0.933	14.152	-0.596	-0.596	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.085	-0.040	17.336	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.073	-0.033	18.635	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	439	ASN	0	-0.030	0.010	19.705	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.020	-0.008	13.786	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.078	0.043	17.028	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.075	0.019	15.521	0.017	0.017	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.899	-0.958	16.292	0.069	0.069	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.819	-0.908	18.340	0.303	0.303	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.007	0.007	9.306	0.061	0.061	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.007	0.009	13.894	0.032	0.032	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.054	-0.014	15.104	0.000	0.000	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.006	-0.012	14.230	0.039	0.039	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.850	0.917	9.303	0.521	0.521	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.046	0.018	12.679	0.018	0.018	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.018	-0.010	15.730	0.042	0.042	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.028	-0.015	10.816	0.032	0.032	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.030	-0.006	13.866	0.113	0.113	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.011	-0.003	15.229	0.022	0.022	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.053	-0.049	16.866	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.047	-0.010	14.213	0.096	0.096	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.086	0.013	15.604	0.100	0.100	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.098	0.074	17.720	-0.079	-0.079	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.029	0.000	20.836	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.054	-0.060	18.845	0.039	0.039	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.051	0.047	20.448	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.060	0.021	22.433	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.024	-0.005	25.082	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.026	-0.015	28.424	0.014	0.014	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.006	-0.014	30.604	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.030	0.014	32.961	0.001	0.001	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.050	1.026	30.065	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.005	-0.010	27.565	0.014	0.014	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.018	-0.006	28.861	0.020	0.020	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.865	-0.937	31.565	0.137	0.137	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.810	-0.894	26.074	0.175	0.175	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.737	0.860	23.828	-0.366	-0.366	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.814	-0.895	27.028	0.199	0.199	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.007	-0.002	26.426	0.000	0.000	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.053	0.021	22.482	0.003	0.003	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.042	-0.031	24.139	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.835	0.928	26.689	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.033	-0.009	22.761	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.003	-0.001	20.063	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.909	-0.948	23.583	0.272	0.272	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.904	0.964	25.675	-0.155	-0.155	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.038	-0.025	19.598	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.014	-0.004	23.233	0.013	0.013	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.916	-0.963	24.627	0.207	0.207	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.099	-0.053	23.034	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.036	0.004	19.440	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.022	0.030	23.603	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	488	HIS	0	0.012	0.002	26.960	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.018	0.030	21.893	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.033	-0.020	22.477	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.039	-0.020	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.900	0.958	28.671	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.043	-0.026	27.163	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.024	0.005	29.262	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.076	-0.023	26.797	0.004	0.004	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	-0.013	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.050	0.017	32.194	0.012	0.012	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.043	0.040	31.788	0.004	0.004	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.008	0.000	29.769	0.007	0.007	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.016	-0.011	27.892	0.021	0.021	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.041	0.008	27.095	0.024	0.024	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.033	-0.016	27.287	0.005	0.005	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.783	0.861	20.703	-0.282	-0.282	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.075	0.031	22.369	0.041	0.041	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.028	0.023	22.292	0.042	0.042	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.043	-0.054	21.372	0.064	0.064	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.021	-0.003	17.609	0.074	0.074	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.045	0.017	17.360	0.097	0.097	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.022	-0.009	18.008	0.081	0.081	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.049	-0.017	13.314	0.103	0.103	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.027	0.016	13.150	0.237	0.237	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.018	0.012	12.936	0.199	0.199	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.013	0.014	10.559	0.332	0.332	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.026	0.016	7.729	0.469	0.469	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.935	0.982	8.029	-0.593	-0.593	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.031	-0.010	9.064	0.405	0.405	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.045	-0.028	5.263	0.209	0.209	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.003	0.002	4.623	2.468	2.745	-0.001	-0.009	-0.268	0.000
211	A	519	ASN	0	-0.004	-0.017	5.572	0.010	0.105	-0.001	-0.001	-0.092	0.000
212	A	520	LYS	1	0.991	1.008	6.138	-1.204	-1.204	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.056	0.013	2.800	-3.149	-1.343	0.717	-1.074	-1.449	0.006
214	A	522	MET	0	-0.026	0.000	3.215	-4.054	-3.255	0.037	0.040	-0.877	-0.003
215	A	523	GLU	-1	-0.980	-0.977	5.504	0.226	0.226	0.000	0.000	0.000	0.000
216	A	524	HIS	0	0.038	-0.014	1.916	-1.846	-3.502	9.602	-2.382	-5.564	-0.011
217	A	525	LEU	0	-0.006	-0.001	2.397	-5.386	-2.023	6.524	-1.544	-8.344	0.009
218	A	526	TYR	0	-0.008	-0.023	4.917	-0.708	-0.512	0.000	-0.016	-0.179	0.000
219	A	527	SER	0	-0.051	-0.001	5.773	-0.418	-0.418	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.081	-0.030	3.586	-1.936	-1.074	0.327	-0.258	-0.931	-0.003
221	A	529	LYS	1	0.765	0.880	3.545	0.650	1.075	0.002	-0.091	-0.335	0.001
222	A	530	CYS	0	0.099	0.047	7.417	0.314	0.314	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.959	0.971	9.382	0.563	0.563	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.004	0.001	5.419	-0.141	-0.141	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.016	-0.001	6.764	0.203	0.203	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.023	0.009	9.095	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.025	-0.007	11.165	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.010	0.008	8.427	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.023	0.006	11.726	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.925	-0.974	15.292	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.026	0.005	11.138	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.029	-0.032	11.755	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.007	0.001	15.561	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.959	-0.959	17.482	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.114	-0.056	13.728	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.986	-0.981	17.047	-0.065	-0.065	0.000	0.000	0.000	0.000

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