FMO DATABASE

FMODB ID: KPZNP

Calculation Name: 2IOK-B-Xray7

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: B

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3152242.932697
FMO2-HF: Nuclear repulsion	3053617.788784
FMO2-HF: Total energy	-98625.143913
FMO2-MP2: Total energy	-98903.749338

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.
-120.179	-99.916	125.860	-59.767	-86.352	0.048

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

Summations of interaction energy for fragment #237(B: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.
-120.179	-99.916	125.86	-59.767	-86.352	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / 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	B	309	SER	1	0.888	30.497	-0.111	-0.111	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.118	25.309	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	311	THR	0	-0.009	28.975	0.007	0.007	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.054	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.849	25.924	0.102	0.102	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.059	26.429	-0.014	-0.014	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.029	22.086	-0.011	-0.011	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.034	21.231	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	317	SER	0	0.025	20.784	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.046	21.500	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.040	17.366	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.051	16.878	-0.038	-0.038	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.961	17.359	-0.103	-0.103	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.090	16.445	-0.035	-0.035	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.843	12.335	-0.406	-0.406	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.008	8.937	0.003	0.003	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.021	9.881	0.059	0.059	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.005	9.308	-0.235	-0.235	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.009	5.516	0.178	0.178	0.000	0.000	0.000	0.000
20	B	328	TYR	0	-0.007	8.003	0.052	0.052	0.000	0.000	0.000	0.000
21	B	329	SER	0	-0.009	8.136	-0.062	-0.062	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.815	9.182	-0.457	-0.457	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.067	11.398	-0.073	-0.073	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.849	13.332	-0.248	-0.248	0.000	0.000	0.000	0.000
25	B	333	PRO	0	0.005	16.944	0.030	0.030	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.055	19.012	0.024	0.024	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.918	19.130	0.242	0.242	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.020	20.677	0.030	0.030	0.000	0.000	0.000	0.000
29	B	337	PHE	0	-0.001	12.699	-0.029	-0.029	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.019	15.653	0.049	0.049	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.976	15.331	-0.334	-0.334	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.016	13.289	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.025	9.299	-0.244	-0.244	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.017	5.107	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.055	2.639	-5.184	-2.556	3.087	-1.642	-4.073	0.016
36	B	344	GLY	0	0.032	4.201	-0.661	-0.419	0.000	-0.040	-0.202	0.000
37	B	345	LEU	0	-0.002	6.637	0.127	0.127	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.077	2.233	-4.148	-0.534	6.239	-2.145	-7.707	0.015
39	B	347	THR	0	0.007	2.771	-6.695	-2.569	0.638	-1.856	-2.909	-0.022
40	B	348	ASN	0	0.004	3.877	0.456	0.658	0.004	0.002	-0.209	0.000
41	B	349	LEU	0	0.015	2.769	-2.395	-0.356	0.718	-0.827	-1.930	0.008
42	B	350	ALA	0	0.034	2.185	-3.069	-0.478	3.175	-1.872	-3.894	0.006
43	B	351	ASP	-1	-0.885	3.520	-2.184	-2.112	0.082	0.304	-0.457	0.002
44	B	352	ARG	1	0.851	6.800	0.543	0.543	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.757	1.285	-38.283	-73.080	71.367	-33.546	-3.025	-0.110
46	B	354	LEU	0	0.022	4.945	0.043	0.184	-0.001	-0.003	-0.137	0.000
47	B	355	VAL	0	0.023	7.486	0.115	0.115	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.074	8.679	0.231	0.231	0.000	0.000	0.000	0.000
49	B	357	MET	0	0.010	7.082	0.171	0.171	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.064	10.062	0.132	0.132	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.063	12.927	0.106	0.106	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.042	11.822	0.024	0.024	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.014	13.536	0.073	0.073	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.958	15.220	0.153	0.153	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.840	17.021	0.118	0.118	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.020	16.162	0.016	0.016	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.015	19.126	0.009	0.009	0.000	0.000	0.000	0.000
58	B	366	GLY	0	-0.018	22.670	0.029	0.029	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.031	17.355	0.016	0.016	0.000	0.000	0.000	0.000
60	B	368	VAL	0	0.025	21.498	0.002	0.002	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.967	23.393	0.102	0.102	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.082	21.536	0.007	0.007	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.004	24.668	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.043	20.916	0.022	0.022	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.057	21.290	0.034	0.034	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.831	20.971	0.287	0.287	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.112	19.436	0.038	0.038	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.011	16.520	0.029	0.029	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.015	15.865	0.057	0.057	0.000	0.000	0.000	0.000
70	B	378	LEU	0	0.027	15.592	0.126	0.126	0.000	0.000	0.000	0.000
71	B	379	LEU	0	0.035	12.433	0.186	0.186	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.901	11.199	0.615	0.615	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.106	11.708	0.199	0.199	0.000	0.000	0.000	0.000
74	B	382	ALA	0	-0.009	11.082	0.382	0.382	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.019	3.065	-0.516	0.427	0.055	-0.177	-0.820	0.001
76	B	384	LEU	0	-0.003	2.318	-4.037	-1.338	2.781	-1.294	-4.185	0.013
77	B	385	GLU	-1	-0.873	5.204	2.811	2.811	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.014	7.517	-0.477	-0.477	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.006	2.553	-4.122	-1.159	3.545	-1.615	-4.893	0.008
80	B	388	MET	0	-0.022	2.650	-5.995	-3.438	1.164	-0.855	-2.866	0.005
81	B	389	ILE	0	-0.008	4.021	-0.469	-0.331	0.000	-0.003	-0.135	0.000
82	B	390	GLY	0	0.042	5.736	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.007	2.601	-1.717	0.109	0.648	-0.600	-1.874	0.004
84	B	392	VAL	0	-0.037	5.042	0.330	0.399	-0.001	-0.005	-0.064	0.000
85	B	393	TRP	0	0.007	7.569	0.118	0.118	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.768	2.908	3.262	3.753	0.026	-0.138	-0.378	0.001
87	B	395	SER	0	0.006	7.579	0.150	0.150	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.003	10.299	0.089	0.089	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.947	13.425	0.209	0.209	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.011	12.865	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.009	12.951	0.129	0.129	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.038	12.322	-0.064	-0.064	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.845	10.390	-0.504	-0.504	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.001	3.902	-0.223	-0.010	0.001	-0.020	-0.194	0.000
95	B	403	LEU	0	0.023	7.985	0.103	0.103	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.027	2.543	-4.653	-1.211	1.331	-1.102	-3.671	0.013
97	B	405	ALA	0	0.062	5.843	-1.083	-1.083	0.000	0.000	0.000	0.000
98	B	406	PRO	0	0.020	8.005	0.220	0.220	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.037	11.264	0.010	0.010	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.010	7.106	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.013	9.274	0.281	0.281	0.000	0.000	0.000	0.000
102	B	410	LEU	0	0.001	6.544	-0.048	-0.048	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.823	9.226	0.593	0.593	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.921	8.844	-0.772	-0.772	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.048	9.163	0.012	0.012	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.016	8.436	-0.114	-0.114	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.050	5.836	-0.078	-0.078	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.873	6.142	-0.296	-0.296	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.055	8.502	-0.212	-0.212	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.001	3.086	-1.893	-0.284	0.559	-0.680	-1.488	0.008
111	B	419	GLU	-1	-0.908	2.817	-4.849	-3.646	0.096	-0.443	-0.856	0.002
112	B	420	GLY	0	0.090	2.608	-5.445	-3.144	0.858	-1.270	-1.888	-0.016
113	B	421	MET	0	-0.039	2.172	-3.359	-1.347	7.090	-1.864	-7.238	0.016
114	B	422	VAL	0	-0.041	3.680	0.638	1.035	0.017	-0.058	-0.356	0.000
115	B	423	GLU	-1	-0.852	6.481	1.111	1.111	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.024	2.287	-3.898	-0.773	1.568	-1.143	-3.550	0.009
117	B	425	PHE	0	0.037	3.536	-0.800	0.210	0.042	-0.185	-0.866	0.000
118	B	426	ASP	-1	-0.781	4.656	0.912	0.959	-0.001	-0.004	-0.042	0.000
119	B	427	MET	0	-0.044	6.131	-0.318	-0.318	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.064	2.425	-1.128	-0.956	2.288	-0.390	-2.070	0.000
121	B	429	LEU	0	-0.043	6.602	-0.512	-0.512	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.038	9.069	-0.267	-0.267	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.014	9.927	-0.163	-0.163	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.026	10.080	-0.239	-0.239	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.030	11.781	-0.205	-0.205	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.897	14.330	-0.806	-0.806	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.076	10.781	-0.103	-0.103	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.895	13.500	-0.722	-0.722	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.103	17.007	-0.062	-0.062	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.067	18.833	-0.024	-0.024	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.050	19.474	-0.036	-0.036	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.041	14.041	-0.022	-0.022	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.024	17.518	-0.062	-0.062	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.064	15.823	0.017	0.017	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.900	16.563	0.106	0.106	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.824	18.241	0.341	0.341	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.022	9.298	0.043	0.043	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.029	13.816	0.028	0.028	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.047	15.259	0.011	0.011	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.005	14.370	0.038	0.038	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.908	9.370	0.535	0.535	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.018	12.872	0.035	0.035	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.039	15.961	0.046	0.046	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.034	10.569	0.044	0.044	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.025	14.008	0.122	0.122	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.030	15.182	0.029	0.029	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.042	17.336	0.060	0.060	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.049	14.378	0.105	0.105	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.071	16.005	0.084	0.084	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.052	18.261	-0.088	-0.088	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.038	21.075	-0.052	-0.052	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.119	19.691	0.051	0.051	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.027	21.023	0.000	0.000	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.104	23.081	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.018	25.659	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.025	28.903	0.018	0.018	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.026	31.122	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.042	33.340	0.004	0.004	0.000	0.000	0.000	0.000
159	B	467	LYS	1	1.035	30.565	-0.126	-0.126	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.022	27.978	0.014	0.014	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.017	28.811	0.024	0.024	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.880	31.316	0.146	0.146	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.816	26.232	0.189	0.189	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.849	25.061	-0.343	-0.343	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.967	27.551	0.214	0.214	0.000	0.000	0.000	0.000
166	B	474	HIS	0	0.018	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.028	22.257	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	476	HIS	0	-0.022	24.997	0.043	0.043	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.956	26.585	-0.194	-0.194	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.011	22.958	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.021	20.119	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.900	23.588	0.303	0.303	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.889	26.249	-0.174	-0.174	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.041	20.011	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.001	23.399	0.015	0.015	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.925	24.675	0.221	0.221	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.033	22.988	-0.023	-0.023	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.060	19.773	-0.009	-0.009	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.001	23.814	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.034	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.015	22.148	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.042	22.394	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.028	26.959	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.934	28.213	-0.127	-0.127	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.036	27.280	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	494	GLY	0	0.010	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.048	26.912	0.004	0.004	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.037	31.472	0.000	0.000	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.092	32.214	0.013	0.013	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.009	31.836	0.000	0.000	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.054	29.251	0.029	0.029	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.023	27.715	0.027	0.027	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.035	26.777	0.015	0.015	0.000	0.000	0.000	0.000
194	B	502	GLN	0	0.011	27.126	0.010	0.010	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.732	20.999	-0.314	-0.314	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.069	22.296	0.043	0.043	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.029	21.947	0.044	0.044	0.000	0.000	0.000	0.000
198	B	506	GLN	0	0.003	20.882	0.083	0.083	0.000	0.000	0.000	0.000
199	B	507	LEU	0	-0.016	17.441	0.087	0.087	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.037	17.043	0.098	0.098	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.044	18.781	0.071	0.071	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.061	13.144	0.118	0.118	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.048	13.570	0.248	0.248	0.000	0.000	0.000	0.000
204	B	512	SER	0	0.009	13.264	0.215	0.215	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.032	10.946	0.371	0.371	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.049	7.988	0.480	0.480	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.960	8.321	-0.598	-0.598	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.062	9.131	0.297	0.297	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.021	5.507	0.279	0.279	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.073	4.840	2.954	3.196	-0.001	-0.009	-0.232	0.000
211	B	519	ASN	0	0.028	5.565	0.588	0.659	-0.001	-0.001	-0.069	0.000
212	B	520	LYS	1	0.919	5.739	-2.806	-2.806	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.017	2.618	-1.637	-0.370	2.259	-1.508	-2.017	0.009
214	B	522	MET	0	-0.013	2.778	-5.345	-5.309	0.641	0.953	-1.631	-0.011
215	B	523	GLU	-1	-0.983	4.895	-0.230	-0.128	-0.001	-0.006	-0.095	0.000
216	B	524	HIS	0	0.004	2.765	-7.629	-4.497	5.270	-2.077	-6.325	-0.015
217	B	525	LEU	0	-0.029	2.281	-8.354	-4.615	8.960	-2.086	-10.613	0.007
218	B	526	TYR	0	0.028	4.380	-0.859	-0.536	0.001	-0.030	-0.294	0.000
219	B	527	SER	0	-0.069	5.012	0.059	0.059	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.093	6.380	-0.486	-0.486	0.000	0.000	0.000	0.000
221	B	529	LYS	1	0.922	2.742	3.460	4.164	0.100	-0.125	-0.679	0.000
222	B	530	CYS	0	-0.052	2.980	-2.063	-0.932	0.185	-0.278	-1.038	-0.001
223	B	531	LYS	1	0.954	6.143	1.095	1.095	0.000	0.000	0.000	0.000
224	B	532	ASN	0	0.039	9.090	0.328	0.328	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.008	11.771	0.087	0.087	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.019	14.033	-0.062	-0.062	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.019	13.713	-0.030	-0.030	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.073	8.489	-0.019	-0.019	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.028	12.830	-0.044	-0.044	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.904	16.008	-0.050	-0.050	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.048	11.373	-0.040	-0.040	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.010	11.822	-0.028	-0.028	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.013	15.762	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.948	17.251	-0.224	-0.224	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.117	13.433	-0.030	-0.030	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.992	16.873	-0.023	-0.023	0.000	0.000	0.000	0.000
238	B	2025	HOH	0	-0.075	2.515	-2.754	-1.313	1.071	-1.129	-1.382	-0.016

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