FMO DATABASE

FMODB ID: 8297Y

Calculation Name: 7XJB-CEFGS-Xray338

Preferred Name:

Target Type:

Ligand Name: opicapone

ligand 3-letter code: DNI

PDB ID: 7XJB

Chain ID: CEFGS

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-08-24

Reference: K. Takebe, M. Suzuki, T. Kuwada-Kusunose, S. Shirai, K. Fukuzawa, T. Takamiya, N. Uzawa, H. Iijima, Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O-Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses, J. Chem. Inf. Model. 2023, 63, 14, 4468-4476

DOI: 10.1021/acs.jcim.3c00331

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH and OptSolv(tether = 1)
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandResidueName	OCP
LigandFragmentNumber	214
LigandCharge	SAM=1,MG2=2,OCP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2955523.677159
FMO2-HF: Nuclear repulsion	2863624.682897
FMO2-HF: Total energy	-91898.994262
FMO2-MP2: Total energy	-92158.146177

3D Structure

Snapshot

Ligand structure

OCP

Ligand Interaction

Ligand binding energy (frag 214 : frag 1-213,215-253)

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.
-592.473694	-586.855794	190.6016	-86.3994	-109.8201	-1.067076

Interactive mode: IFIE and PIEDA for fragment #214(F:3:OCP)

Summations of interaction energy for fragment #214(F:3:OCP)

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.
-592.459	-586.84	190.603	-86.399	-109.821	1.069

Interaction energy analysis for fragmet #214(F:3:OCP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -0.933 / q_NPA : -1.283

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].
35	C	38	TRP	0	0.051	0.053	2.568	-6.691	-2.292	6.999	-2.036	-9.363	-0.007
37	C	40	MET	0	0.017	0.030	2.885	0.648	4.478	1.721	-1.521	-4.030	0.015
43	C	46	LYS	1	0.735	0.836	3.315	-121.998	-121.095	0.025	-0.402	-0.526	0.003
138	C	141	ASP	-1	-0.304	-0.692	2.654	181.015	180.569	3.059	-0.013	-2.600	-0.005
139	C	142	HIS	0	0.016	-0.012	3.946	20.296	20.867	0.009	-0.127	-0.453	0.000
140	C	143	TRP	0	0.014	0.001	2.183	13.676	15.169	4.755	-1.981	-4.267	0.020
141	C	144	LYS	1	0.922	0.934	1.702	-188.302	-196.540	24.323	-7.429	-8.656	0.060
166	C	169	ASP	-1	-0.257	-0.570	3.088	149.251	151.329	0.576	-1.103	-1.551	0.001
167	C	170	ASN	0	1.025	0.744	1.727	31.700	14.696	29.147	-3.958	-8.185	0.030
170	C	173	VAL	0	0.039	0.025	2.827	-3.032	-4.026	4.242	-0.671	-2.577	0.001
171	C	174	PRO	0	-0.054	-0.051	2.752	7.611	10.858	3.114	-1.222	-5.139	0.007
172	C	175	GLY	0	0.004	0.037	4.097	-8.144	-7.940	0.022	0.064	-0.290	0.000
195	C	198	LEU	0	0.056	0.031	2.178	0.780	4.129	3.380	-1.365	-5.364	0.006
196	C	199	GLU	0	0.001	-0.041	1.468	-58.203	-70.423	34.538	-17.522	-4.796	0.113
198	C	201	MET	0	-0.033	-0.009	3.075	-3.500	-7.457	9.366	-1.331	-4.078	0.000
200	C	203	VAL	0	0.049	0.028	2.670	-4.505	-3.475	0.421	-0.328	-1.123	0.001
213	E	3	SAM	1	0.836	0.912	2.380	-151.143	-150.642	8.563	-2.216	-6.848	0.033
215	G	4	MG2	2	-1.251	0.091	2.041	-597.859	-565.529	26.564	-30.455	-28.439	0.702
227	S	53	HOH	0	-0.020	-0.025	1.959	-6.462	-6.930	5.583	-2.305	-2.809	0.022
236	S	101	HOH	0	-0.021	-0.015	2.013	-12.529	-14.322	7.725	-3.005	-2.926	0.021
250	S	213	HOH	0	-0.042	-0.036	1.703	-13.720	-20.805	14.579	-4.422	-3.072	0.042
251	S	214	HOH	0	0.008	0.008	2.752	-2.620	-1.818	1.077	-0.831	-1.048	-0.001
253	S	224	HOH	0	0.011	-0.058	3.120	27.420	30.507	0.815	-2.220	-1.681	0.005
1	C	4	THR	1	0.870	0.921	14.872	-34.489	-34.489	0.000	0.000	0.000	0.000
2	C	5	LYS	1	1.002	1.003	7.021	-57.164	-57.164	0.000	0.000	0.000	0.000
3	C	6	GLU	-1	-0.769	-0.849	10.663	48.952	48.952	0.000	0.000	0.000	0.000
4	C	7	GLN	0	0.023	0.010	14.115	-1.321	-1.321	0.000	0.000	0.000	0.000
5	C	8	ARG	1	0.777	0.851	12.922	-35.874	-35.874	0.000	0.000	0.000	0.000
6	C	9	ILE	0	0.045	0.029	10.904	-1.279	-1.279	0.000	0.000	0.000	0.000
7	C	10	LEU	0	-0.001	0.007	15.468	-1.091	-1.091	0.000	0.000	0.000	0.000
8	C	11	ARG	1	0.871	0.900	18.160	-27.583	-27.583	0.000	0.000	0.000	0.000
9	C	12	TYR	0	0.016	0.025	17.501	-1.665	-1.665	0.000	0.000	0.000	0.000
10	C	13	VAL	0	0.043	0.016	16.879	-1.185	-1.185	0.000	0.000	0.000	0.000
11	C	14	GLN	0	0.028	0.023	19.929	-1.384	-1.384	0.000	0.000	0.000	0.000
12	C	15	GLN	0	-0.090	-0.037	22.877	-0.957	-0.957	0.000	0.000	0.000	0.000
13	C	16	ASN	0	-0.076	-0.034	21.255	-1.600	-1.600	0.000	0.000	0.000	0.000
14	C	17	ALA	0	-0.008	0.012	20.690	-0.277	-0.277	0.000	0.000	0.000	0.000
15	C	18	LYS	1	0.936	0.966	22.842	-23.262	-23.262	0.000	0.000	0.000	0.000
16	C	19	PRO	0	-0.023	-0.030	24.348	0.769	0.769	0.000	0.000	0.000	0.000
17	C	20	GLY	0	-0.003	-0.015	24.660	-0.918	-0.918	0.000	0.000	0.000	0.000
18	C	21	ASP	-1	-0.894	-0.933	23.282	25.761	25.761	0.000	0.000	0.000	0.000
19	C	22	PRO	0	0.019	-0.015	19.353	1.249	1.249	0.000	0.000	0.000	0.000
20	C	23	GLN	0	-0.019	0.009	18.555	1.381	1.381	0.000	0.000	0.000	0.000
21	C	24	SER	0	0.028	0.039	18.984	0.916	0.916	0.000	0.000	0.000	0.000
22	C	25	VAL	0	-0.017	-0.025	16.490	0.697	0.697	0.000	0.000	0.000	0.000
23	C	26	LEU	0	-0.016	-0.007	13.263	2.013	2.013	0.000	0.000	0.000	0.000
24	C	27	GLU	-1	-0.839	-0.919	14.646	31.418	31.418	0.000	0.000	0.000	0.000
25	C	28	ALA	0	-0.037	-0.007	16.723	0.525	0.525	0.000	0.000	0.000	0.000
26	C	29	ILE	0	-0.016	-0.030	11.507	0.545	0.545	0.000	0.000	0.000	0.000
27	C	30	ASP	-1	-0.678	-0.800	11.087	52.076	52.076	0.000	0.000	0.000	0.000
28	C	31	THR	0	-0.026	0.039	12.590	-0.188	-0.188	0.000	0.000	0.000	0.000
29	C	32	TYR	0	-0.053	-0.055	12.673	-1.359	-1.359	0.000	0.000	0.000	0.000
30	C	33	CYS	0	-0.042	-0.031	8.550	-1.429	-1.429	0.000	0.000	0.000	0.000
31	C	34	THR	0	-0.066	-0.075	8.471	1.914	1.914	0.000	0.000	0.000	0.000
32	C	35	GLN	0	-0.049	-0.025	10.339	-1.606	-1.606	0.000	0.000	0.000	0.000
33	C	36	LYS	1	0.877	0.957	11.669	-30.240	-30.240	0.000	0.000	0.000	0.000
34	C	37	GLU	-1	-0.759	-0.827	8.906	37.340	37.340	0.000	0.000	0.000	0.000
36	C	39	ALA	0	0.009	-0.015	5.987	-1.948	-1.948	0.000	0.000	0.000	0.000
38	C	41	ASN	0	0.064	0.042	4.242	15.427	15.427	0.000	0.000	0.000	0.000
39	C	42	VAL	0	-0.006	0.008	4.369	7.346	7.346	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.034	0.013	5.407	-2.748	-2.748	0.000	0.000	0.000	0.000
41	C	44	ASP	-1	-0.800	-0.902	8.230	39.132	39.132	0.000	0.000	0.000	0.000
42	C	45	ALA	0	0.025	0.014	10.261	-2.032	-2.032	0.000	0.000	0.000	0.000
44	C	47	GLY	0	0.032	0.012	9.277	-1.427	-1.427	0.000	0.000	0.000	0.000
45	C	48	GLN	0	-0.015	0.001	10.832	-3.598	-3.598	0.000	0.000	0.000	0.000
46	C	49	ILE	0	-0.032	-0.008	11.677	-2.595	-2.595	0.000	0.000	0.000	0.000
47	C	50	MET	0	-0.005	0.006	8.610	-2.397	-2.397	0.000	0.000	0.000	0.000
48	C	51	ASP	-1	-0.746	-0.872	12.880	36.382	36.382	0.000	0.000	0.000	0.000
49	C	52	ALA	0	-0.031	-0.010	16.050	-2.313	-2.313	0.000	0.000	0.000	0.000
50	C	53	VAL	0	0.023	0.017	14.795	-1.852	-1.852	0.000	0.000	0.000	0.000
51	C	54	ILE	0	-0.014	-0.017	15.536	-1.693	-1.693	0.000	0.000	0.000	0.000
52	C	55	ARG	1	0.920	0.941	18.434	-31.537	-31.537	0.000	0.000	0.000	0.000
53	C	56	GLU	-1	-0.978	-0.963	20.679	26.911	26.911	0.000	0.000	0.000	0.000
54	C	57	TYR	0	0.010	-0.010	19.592	-0.682	-0.682	0.000	0.000	0.000	0.000
55	C	58	SER	0	-0.052	-0.011	22.584	-0.851	-0.851	0.000	0.000	0.000	0.000
56	C	59	PRO	0	-0.014	0.005	18.727	-1.024	-1.024	0.000	0.000	0.000	0.000
57	C	60	SER	0	0.021	0.010	21.941	-0.382	-0.382	0.000	0.000	0.000	0.000
58	C	61	LEU	0	-0.066	-0.026	20.576	-0.132	-0.132	0.000	0.000	0.000	0.000
59	C	62	VAL	0	0.017	0.005	14.825	0.550	0.550	0.000	0.000	0.000	0.000
60	C	63	LEU	0	0.011	0.006	13.969	-0.546	-0.546	0.000	0.000	0.000	0.000
61	C	64	GLU	-1	-0.715	-0.781	9.439	59.275	59.275	0.000	0.000	0.000	0.000
62	C	65	LEU	0	-0.027	-0.009	8.914	-2.922	-2.922	0.000	0.000	0.000	0.000
63	C	66	GLY	0	0.056	0.017	6.348	8.779	8.779	0.000	0.000	0.000	0.000
64	C	67	ALA	0	0.005	0.014	7.370	3.754	3.754	0.000	0.000	0.000	0.000
65	C	68	TYR	0	-0.059	-0.099	6.720	4.266	4.266	0.000	0.000	0.000	0.000
66	C	69	CYS	0	-0.004	-0.012	8.724	-6.935	-6.935	0.000	0.000	0.000	0.000
67	C	70	GLY	0	0.071	0.033	10.786	-4.414	-4.414	0.000	0.000	0.000	0.000
68	C	71	TYR	0	-0.146	-0.084	8.997	-0.838	-0.838	0.000	0.000	0.000	0.000
69	C	72	SER	0	0.026	-0.042	8.572	-1.168	-1.168	0.000	0.000	0.000	0.000
70	C	73	ALA	0	0.023	0.018	10.486	-3.901	-3.901	0.000	0.000	0.000	0.000
71	C	74	VAL	0	0.005	0.000	13.288	-3.334	-3.334	0.000	0.000	0.000	0.000
72	C	75	ARG	1	0.745	0.892	11.455	-46.239	-46.239	0.000	0.000	0.000	0.000
73	C	76	MET	0	0.035	0.004	11.319	-2.616	-2.616	0.000	0.000	0.000	0.000
74	C	77	ALA	0	0.032	0.008	15.587	-2.509	-2.509	0.000	0.000	0.000	0.000
75	C	78	ARG	1	0.740	0.857	16.010	-37.363	-37.363	0.000	0.000	0.000	0.000
76	C	79	LEU	0	-0.081	-0.039	17.281	-1.532	-1.532	0.000	0.000	0.000	0.000
77	C	80	LEU	0	-0.056	0.000	18.441	-0.863	-0.863	0.000	0.000	0.000	0.000
78	C	81	GLN	0	0.055	0.021	21.954	-1.471	-1.471	0.000	0.000	0.000	0.000
79	C	82	PRO	0	0.018	-0.016	25.486	0.477	0.477	0.000	0.000	0.000	0.000
80	C	83	GLY	0	-0.005	0.005	27.493	-0.406	-0.406	0.000	0.000	0.000	0.000
81	C	84	ALA	0	-0.014	0.013	22.530	0.142	0.142	0.000	0.000	0.000	0.000
82	C	85	ARG	1	0.914	0.951	21.799	-25.506	-25.506	0.000	0.000	0.000	0.000
83	C	86	LEU	0	0.025	0.020	13.997	0.833	0.833	0.000	0.000	0.000	0.000
84	C	87	LEU	0	-0.019	-0.004	17.273	-1.132	-1.132	0.000	0.000	0.000	0.000
85	C	88	THR	0	-0.020	-0.042	11.645	2.331	2.331	0.000	0.000	0.000	0.000
86	C	89	MET	0	-0.006	0.018	12.050	-2.120	-2.120	0.000	0.000	0.000	0.000
87	C	90	GLU	-1	-0.704	-0.796	8.783	66.796	66.796	0.000	0.000	0.000	0.000
88	C	91	MET	0	0.026	0.032	8.437	-4.803	-4.803	0.000	0.000	0.000	0.000
89	C	92	ASN	0	-0.004	0.001	10.218	-6.035	-6.035	0.000	0.000	0.000	0.000
90	C	93	PRO	0	0.054	0.019	12.460	0.704	0.704	0.000	0.000	0.000	0.000
91	C	94	ASP	-1	-0.891	-0.940	14.325	33.542	33.542	0.000	0.000	0.000	0.000
92	C	95	TYR	0	-0.079	-0.048	7.911	1.677	1.677	0.000	0.000	0.000	0.000
93	C	96	ALA	0	0.032	0.026	12.737	-0.176	-0.176	0.000	0.000	0.000	0.000
94	C	97	ALA	0	0.025	0.015	14.621	-1.283	-1.283	0.000	0.000	0.000	0.000
95	C	98	ILE	0	-0.039	-0.023	14.293	-1.468	-1.468	0.000	0.000	0.000	0.000
96	C	99	THR	0	-0.002	-0.005	12.583	-0.011	-0.011	0.000	0.000	0.000	0.000
97	C	100	GLN	0	0.026	0.005	15.113	-1.214	-1.214	0.000	0.000	0.000	0.000
98	C	101	GLN	0	-0.077	-0.035	18.631	-1.234	-1.234	0.000	0.000	0.000	0.000
99	C	102	MET	0	0.003	0.021	14.672	-2.240	-2.240	0.000	0.000	0.000	0.000
100	C	103	LEU	0	0.026	0.003	16.030	-0.880	-0.880	0.000	0.000	0.000	0.000
101	C	104	ASN	0	-0.030	-0.026	19.020	-1.433	-1.433	0.000	0.000	0.000	0.000
102	C	105	PHE	0	-0.024	-0.003	20.973	-1.194	-1.194	0.000	0.000	0.000	0.000
103	C	106	ALA	0	0.020	0.002	19.439	-1.040	-1.040	0.000	0.000	0.000	0.000
104	C	107	GLY	0	-0.013	0.002	21.541	-0.666	-0.666	0.000	0.000	0.000	0.000
105	C	108	LEU	0	0.019	0.013	18.794	-0.242	-0.242	0.000	0.000	0.000	0.000
106	C	109	GLN	0	-0.043	-0.018	21.303	0.486	0.486	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.904	-0.950	22.366	25.146	25.146	0.000	0.000	0.000	0.000
108	C	111	LYS	1	0.848	0.947	21.303	-26.772	-26.772	0.000	0.000	0.000	0.000
109	C	112	VAL	0	-0.022	-0.015	16.540	1.236	1.236	0.000	0.000	0.000	0.000
110	C	113	THR	0	-0.045	-0.022	19.107	-1.484	-1.484	0.000	0.000	0.000	0.000
111	C	114	ILE	0	-0.011	-0.007	15.263	1.941	1.941	0.000	0.000	0.000	0.000
112	C	115	LEU	0	-0.033	-0.009	16.085	-1.997	-1.997	0.000	0.000	0.000	0.000
113	C	116	ASN	0	-0.043	-0.034	15.180	1.419	1.419	0.000	0.000	0.000	0.000
114	C	117	GLY	0	0.038	0.001	14.621	-2.266	-2.266	0.000	0.000	0.000	0.000
115	C	118	ALA	0	0.002	-0.002	12.576	2.909	2.909	0.000	0.000	0.000	0.000
116	C	119	SER	0	0.014	-0.052	11.493	-2.384	-2.384	0.000	0.000	0.000	0.000
117	C	120	GLN	0	0.025	0.012	13.185	-0.377	-0.377	0.000	0.000	0.000	0.000
118	C	121	ASP	-1	-0.904	-0.950	15.740	29.426	29.426	0.000	0.000	0.000	0.000
119	C	122	LEU	0	-0.045	-0.030	15.003	-1.775	-1.775	0.000	0.000	0.000	0.000
120	C	123	ILE	0	0.018	0.021	14.084	-1.477	-1.477	0.000	0.000	0.000	0.000
121	C	124	PRO	0	0.019	0.004	18.205	-1.458	-1.458	0.000	0.000	0.000	0.000
122	C	125	GLN	0	-0.069	-0.033	20.930	-1.814	-1.814	0.000	0.000	0.000	0.000
123	C	126	LEU	0	-0.011	-0.004	17.967	-0.766	-0.766	0.000	0.000	0.000	0.000
124	C	127	LYS	1	0.843	0.945	22.243	-24.135	-24.135	0.000	0.000	0.000	0.000
125	C	128	LYS	1	0.964	0.979	25.660	-20.762	-20.762	0.000	0.000	0.000	0.000
126	C	129	LYS	1	0.883	0.963	23.309	-25.616	-25.616	0.000	0.000	0.000	0.000
127	C	130	TYR	0	-0.032	-0.036	21.030	-0.325	-0.325	0.000	0.000	0.000	0.000
128	C	131	ASP	-1	-0.922	-0.952	24.895	21.044	21.044	0.000	0.000	0.000	0.000
129	C	132	VAL	0	-0.047	-0.015	21.937	0.055	0.055	0.000	0.000	0.000	0.000
130	C	133	ASP	-1	-0.882	-0.942	25.196	21.500	21.500	0.000	0.000	0.000	0.000
131	C	134	THR	0	-0.024	-0.035	24.009	0.481	0.481	0.000	0.000	0.000	0.000
132	C	135	LEU	0	-0.006	-0.002	17.885	0.151	0.151	0.000	0.000	0.000	0.000
133	C	136	ASP	-1	-0.774	-0.854	20.828	26.217	26.217	0.000	0.000	0.000	0.000
134	C	137	MET	0	-0.028	-0.018	15.094	0.867	0.867	0.000	0.000	0.000	0.000
135	C	138	VAL	0	-0.008	0.000	12.531	-0.284	-0.284	0.000	0.000	0.000	0.000
136	C	139	PHE	0	-0.021	-0.013	6.584	2.602	2.602	0.000	0.000	0.000	0.000
137	C	140	LEU	0	0.005	-0.002	8.599	0.796	0.796	0.000	0.000	0.000	0.000
142	C	145	ASP	-1	-0.848	-0.896	6.371	50.656	50.656	0.000	0.000	0.000	0.000
143	C	146	ARG	1	0.914	0.935	8.320	-49.007	-49.007	0.000	0.000	0.000	0.000
144	C	147	TYR	0	-0.001	0.002	5.062	1.578	1.578	0.000	0.000	0.000	0.000
145	C	148	LEU	0	0.028	0.022	10.242	-3.400	-3.400	0.000	0.000	0.000	0.000
146	C	149	PRO	0	-0.023	-0.002	12.511	-2.465	-2.465	0.000	0.000	0.000	0.000
147	C	150	ASP	-1	-0.677	-0.754	11.452	43.052	43.052	0.000	0.000	0.000	0.000
148	C	151	THR	0	-0.006	0.004	13.627	-1.778	-1.778	0.000	0.000	0.000	0.000
149	C	152	LEU	0	0.021	0.014	15.752	-2.135	-2.135	0.000	0.000	0.000	0.000
150	C	153	LEU	0	-0.072	-0.027	17.175	-2.034	-2.034	0.000	0.000	0.000	0.000
151	C	154	LEU	0	0.025	-0.005	14.967	-1.589	-1.589	0.000	0.000	0.000	0.000
152	C	155	GLU	-1	-0.847	-0.909	18.919	25.863	25.863	0.000	0.000	0.000	0.000
153	C	156	LYS	1	0.947	0.969	21.664	-25.516	-25.516	0.000	0.000	0.000	0.000
154	C	157	CYS	0	-0.103	-0.047	21.392	-1.311	-1.311	0.000	0.000	0.000	0.000
155	C	158	GLY	0	0.011	0.008	23.712	-0.715	-0.715	0.000	0.000	0.000	0.000
156	C	159	LEU	0	-0.017	-0.010	19.905	-0.511	-0.511	0.000	0.000	0.000	0.000
157	C	160	LEU	0	-0.025	0.006	18.515	0.941	0.941	0.000	0.000	0.000	0.000
158	C	161	ARG	1	0.897	0.929	22.517	-26.802	-26.802	0.000	0.000	0.000	0.000
159	C	162	LYS	1	0.944	0.966	24.002	-19.960	-19.960	0.000	0.000	0.000	0.000
160	C	163	GLY	0	-0.003	-0.005	24.198	-0.777	-0.777	0.000	0.000	0.000	0.000
161	C	164	THR	0	-0.023	-0.006	18.860	0.059	0.059	0.000	0.000	0.000	0.000
162	C	165	VAL	0	-0.011	0.003	16.230	0.480	0.480	0.000	0.000	0.000	0.000
163	C	166	LEU	0	0.002	0.007	14.023	1.426	1.426	0.000	0.000	0.000	0.000
164	C	167	LEU	0	0.003	0.005	10.849	-0.914	-0.914	0.000	0.000	0.000	0.000
165	C	168	ALA	0	0.008	0.012	8.752	3.288	3.288	0.000	0.000	0.000	0.000
168	C	171	VAL	0	0.027	0.025	5.322	-6.095	-6.095	0.000	0.000	0.000	0.000
169	C	172	ILE	0	-0.051	-0.009	8.224	-6.062	-6.062	0.000	0.000	0.000	0.000
173	C	176	THR	0	-0.019	-0.013	7.732	3.440	3.440	0.000	0.000	0.000	0.000
174	C	177	PRO	0	0.034	0.032	10.228	-3.503	-3.503	0.000	0.000	0.000	0.000
175	C	178	ASP	-1	-0.772	-0.852	12.742	43.740	43.740	0.000	0.000	0.000	0.000
176	C	179	PHE	0	0.022	-0.004	11.966	-1.749	-1.749	0.000	0.000	0.000	0.000
177	C	180	LEU	0	-0.015	-0.008	12.752	-2.275	-2.275	0.000	0.000	0.000	0.000
178	C	181	ALA	0	-0.022	-0.016	14.986	-2.345	-2.345	0.000	0.000	0.000	0.000
179	C	182	TYR	0	-0.021	-0.005	17.318	-2.040	-2.040	0.000	0.000	0.000	0.000
180	C	183	VAL	0	-0.011	-0.015	15.671	-1.687	-1.687	0.000	0.000	0.000	0.000
181	C	184	ARG	1	0.862	0.899	15.405	-39.647	-39.647	0.000	0.000	0.000	0.000
182	C	185	GLY	0	-0.020	0.011	20.201	-1.374	-1.374	0.000	0.000	0.000	0.000
183	C	186	SER	0	-0.002	0.020	22.090	-1.896	-1.896	0.000	0.000	0.000	0.000
184	C	187	SER	0	0.044	0.012	23.757	0.201	0.201	0.000	0.000	0.000	0.000
185	C	188	SER	0	-0.044	-0.010	23.568	-0.481	-0.481	0.000	0.000	0.000	0.000
186	C	189	PHE	0	-0.052	-0.051	18.779	1.236	1.236	0.000	0.000	0.000	0.000
187	C	190	GLU	-1	-0.871	-0.903	22.029	25.454	25.454	0.000	0.000	0.000	0.000
188	C	191	CYS	0	-0.054	-0.012	17.811	1.819	1.819	0.000	0.000	0.000	0.000
189	C	192	THR	0	-0.013	0.002	17.592	-2.198	-2.198	0.000	0.000	0.000	0.000
190	C	193	HIS	0	0.019	0.031	11.584	2.306	2.306	0.000	0.000	0.000	0.000
191	C	194	TYR	0	-0.006	-0.006	12.843	-2.668	-2.668	0.000	0.000	0.000	0.000
192	C	195	SER	0	-0.004	-0.006	11.991	4.030	4.030	0.000	0.000	0.000	0.000
193	C	196	SER	0	0.022	0.005	9.942	-1.329	-1.329	0.000	0.000	0.000	0.000
194	C	197	TYR	0	0.019	0.006	9.436	-3.166	-3.166	0.000	0.000	0.000	0.000
197	C	200	TYR	0	-0.033	-0.043	5.844	0.734	0.734	0.000	0.000	0.000	0.000
199	C	202	LYS	1	0.927	0.966	6.652	-37.475	-37.475	0.000	0.000	0.000	0.000
201	C	204	VAL	0	0.009	0.022	6.064	3.702	3.702	0.000	0.000	0.000	0.000
202	C	205	ASP	-1	-0.705	-0.844	5.265	96.029	96.029	0.000	0.000	0.000	0.000
203	C	206	GLY	0	-0.016	-0.020	8.097	-7.483	-7.483	0.000	0.000	0.000	0.000
204	C	207	LEU	0	0.006	0.016	7.845	6.391	6.391	0.000	0.000	0.000	0.000
205	C	208	GLU	-1	-0.729	-0.840	9.890	36.600	36.600	0.000	0.000	0.000	0.000
206	C	209	LYS	1	0.880	0.938	12.748	-30.083	-30.083	0.000	0.000	0.000	0.000
207	C	210	ALA	0	0.018	0.003	15.402	-1.715	-1.715	0.000	0.000	0.000	0.000
208	C	211	ILE	0	-0.024	-0.010	17.339	0.675	0.675	0.000	0.000	0.000	0.000
209	C	212	TYR	0	0.026	0.024	20.374	-1.172	-1.172	0.000	0.000	0.000	0.000
210	C	213	GLN	0	0.000	-0.020	22.121	-0.325	-0.325	0.000	0.000	0.000	0.000
211	C	214	GLY	0	-0.060	-0.033	25.284	-1.187	-1.187	0.000	0.000	0.000	0.000
212	C	215	PRO	-1	-0.944	-0.952	26.585	22.917	22.917	0.000	0.000	0.000	0.000
216	S	8	HOH	0	0.016	-0.016	8.636	-0.222	-0.222	0.000	0.000	0.000	0.000
217	S	14	HOH	0	-0.041	-0.046	10.102	0.532	0.532	0.000	0.000	0.000	0.000
218	S	21	HOH	0	-0.037	-0.038	10.322	-0.733	-0.733	0.000	0.000	0.000	0.000
219	S	35	HOH	0	-0.016	-0.038	12.421	0.284	0.284	0.000	0.000	0.000	0.000
220	S	38	HOH	0	0.009	-0.010	6.543	-0.902	-0.902	0.000	0.000	0.000	0.000
221	S	39	HOH	0	-0.060	-0.049	8.179	0.346	0.346	0.000	0.000	0.000	0.000
222	S	41	HOH	0	0.008	-0.003	8.691	-1.010	-1.010	0.000	0.000	0.000	0.000
223	S	42	HOH	0	-0.056	-0.042	12.849	-1.211	-1.211	0.000	0.000	0.000	0.000
224	S	46	HOH	0	-0.029	-0.019	8.576	-1.262	-1.262	0.000	0.000	0.000	0.000
225	S	49	HOH	0	-0.019	-0.020	14.435	-0.904	-0.904	0.000	0.000	0.000	0.000
226	S	52	HOH	0	-0.040	-0.032	7.216	-1.530	-1.530	0.000	0.000	0.000	0.000
228	S	54	HOH	0	-0.036	-0.027	15.245	-0.927	-0.927	0.000	0.000	0.000	0.000
229	S	66	HOH	0	-0.053	-0.042	12.898	-1.167	-1.167	0.000	0.000	0.000	0.000
230	S	72	HOH	0	-0.022	-0.013	11.774	-1.340	-1.340	0.000	0.000	0.000	0.000
231	S	78	HOH	0	-0.052	-0.043	17.483	-0.227	-0.227	0.000	0.000	0.000	0.000
232	S	81	HOH	0	0.008	0.006	20.571	0.395	0.395	0.000	0.000	0.000	0.000
233	S	83	HOH	0	-0.016	-0.021	23.980	0.371	0.371	0.000	0.000	0.000	0.000
234	S	94	HOH	0	0.032	0.021	19.334	0.608	0.608	0.000	0.000	0.000	0.000
235	S	97	HOH	0	-0.028	-0.036	14.503	-0.247	-0.247	0.000	0.000	0.000	0.000
237	S	110	HOH	0	-0.006	-0.010	20.700	0.248	0.248	0.000	0.000	0.000	0.000
238	S	118	HOH	0	-0.052	-0.051	13.948	-0.505	-0.505	0.000	0.000	0.000	0.000
239	S	135	HOH	0	0.027	0.020	4.627	4.878	4.878	0.000	0.000	0.000	0.000
240	S	136	HOH	0	-0.003	-0.011	22.786	0.014	0.014	0.000	0.000	0.000	0.000
241	S	153	HOH	0	-0.025	-0.019	24.809	-0.061	-0.061	0.000	0.000	0.000	0.000
242	S	165	HOH	0	-0.022	-0.020	4.473	0.154	0.154	0.000	0.000	0.000	0.000
243	S	171	HOH	0	-0.033	-0.033	9.910	-0.924	-0.924	0.000	0.000	0.000	0.000
244	S	174	HOH	0	0.007	-0.004	25.659	0.035	0.035	0.000	0.000	0.000	0.000
245	S	178	HOH	0	0.001	-0.008	22.155	-0.368	-0.368	0.000	0.000	0.000	0.000
246	S	185	HOH	0	-0.010	-0.012	25.188	-0.368	-0.368	0.000	0.000	0.000	0.000
247	S	191	HOH	0	-0.031	-0.016	7.215	-2.825	-2.825	0.000	0.000	0.000	0.000
248	S	199	HOH	0	-0.016	-0.028	8.390	-1.019	-1.019	0.000	0.000	0.000	0.000
249	S	203	HOH	0	-0.047	-0.041	10.553	-1.103	-1.103	0.000	0.000	0.000	0.000
252	S	222	HOH	0	-0.014	-0.022	20.299	0.446	0.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #214(F:3:OCP)