FMO DATABASE

FMODB ID: J3QY9

Calculation Name: 7XGI-ABCDS-Xray337

Preferred Name:

Target Type:

Ligand Name: opicapone

ligand 3-letter code: DNI

PDB ID: 7XGI

Chain ID: ABCDS

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-08-23

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

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	299
LigandCharge	SAH=0,MG2=2,OCP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3129816.315332
FMO2-HF: Nuclear repulsion	3034102.207726
FMO2-HF: Total energy	-95714.107606
FMO2-MP2: Total energy	-95982.652267

3D Structure

Snapshot

Ligand structure

OCP

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.
-404.632	-360.507	106.321	-61.383	-89.065	-0.939

Interactive mode: IFIE and PIEDA for fragment #298(C:1:OCP)

Summations of interaction energy for fragment #298(C:1: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.
-404.632	-360.507	106.321	-61.383	-89.065	0.939

Interaction energy analysis for fragmet #298(C:1:OCP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.059 / q_NPA : -1.469

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].
36	A	38	TRP	0	0.049	0.045	2.894	-5.270	-0.892	2.240	-1.339	-5.279	-0.005
38	A	40	MET	0	-0.042	0.006	2.888	-3.061	0.474	1.976	-1.647	-3.864	0.014
39	A	41	ASN	0	-0.027	-0.010	4.090	10.427	11.248	0.012	-0.149	-0.684	0.000
44	A	46	LYS	1	0.768	0.859	3.454	-119.235	-118.526	0.010	-0.323	-0.396	0.002
139	A	141	ASP	-1	-0.411	-0.746	2.830	166.168	167.344	1.677	-0.605	-2.248	-0.001
140	A	142	HIS	0	-0.016	-0.010	3.121	22.583	24.165	0.289	-0.625	-1.246	-0.002
141	A	143	TRP	0	-0.017	-0.005	2.132	4.321	5.324	6.015	-2.237	-4.782	0.027
167	A	169	ASP	-1	-0.351	-0.659	3.405	134.842	136.390	0.162	-0.720	-0.991	0.000
168	A	170	ASN	0	0.296	0.105	1.717	17.163	8.468	22.869	-6.223	-7.952	0.052
171	A	173	VAL	0	0.017	0.007	2.933	-4.616	-2.914	1.955	-0.754	-2.902	0.003
172	A	174	PRO	0	-0.027	-0.047	2.631	5.747	7.825	7.030	-2.169	-6.939	0.012
173	A	175	GLY	0	-0.030	0.030	3.590	-6.758	-8.019	0.097	1.538	-0.374	-0.001
196	A	198	LEU	0	0.020	-0.003	2.239	1.279	3.931	2.183	-0.924	-3.912	0.001
197	A	199	GLU	0	0.026	0.004	1.690	-48.426	-50.711	15.047	-7.675	-5.088	0.066
199	A	201	MET	0	-0.050	-0.014	2.675	-4.056	-6.256	7.103	-1.215	-3.687	-0.003
201	A	203	VAL	0	0.011	0.009	2.967	-3.717	-2.824	0.120	-0.145	-0.868	0.000
215	S	5	HOH	0	0.064	-0.021	2.951	19.174	21.086	1.519	-1.449	-1.981	0.006
284	S	80	HOH	0	0.000	0.000	2.459	-6.630	-4.958	0.623	-0.956	-1.340	0.012
294	S	90	HOH	0	-0.006	-0.006	2.492	-12.683	-10.673	0.646	-1.234	-1.422	0.016
295	S	91	HOH	0	0.221	0.168	2.170	-12.803	-11.672	3.335	-1.768	-2.698	0.013
296	S	92	HOH	0	-0.008	-0.022	3.248	-7.498	-6.135	0.235	-0.743	-0.855	0.001
297	B	1	SAH	0	-0.015	-0.057	2.537	-22.254	-18.796	1.810	-1.471	-3.797	0.017
299	D	1	MG2	2	-0.329	0.850	2.069	-585.621	-560.678	29.368	-28.550	-25.760	0.709
1	A	3	ASP	0	-0.056	-0.038	20.090	0.165	0.165	0.000	0.000	0.000	0.000
2	A	4	THR	0	0.082	0.031	14.882	-0.526	-0.526	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.909	0.941	7.849	-57.996	-57.996	0.000	0.000	0.000	0.000
4	A	6	GLU	-1	-0.744	-0.847	10.572	50.316	50.316	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.035	0.010	14.106	-1.495	-1.495	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.759	0.839	13.992	-36.052	-36.052	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.046	0.025	11.797	-1.513	-1.513	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.012	0.011	16.177	-1.162	-1.162	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.901	0.952	17.976	-29.367	-29.367	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.028	-0.012	18.369	-1.333	-1.333	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.055	0.025	16.756	-1.141	-1.141	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.012	0.000	19.855	-1.759	-1.759	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.058	-0.026	23.084	-0.656	-0.656	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.081	-0.031	21.799	-1.586	-1.586	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	0.025	20.420	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.951	0.981	22.545	-23.210	-23.210	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.008	-0.017	24.165	0.781	0.781	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.003	-0.004	24.545	-0.828	-0.828	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.901	-0.945	23.195	25.536	25.536	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.012	-0.011	19.190	1.187	1.187	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.005	0.009	17.682	1.798	1.798	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.023	0.031	18.802	0.785	0.785	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.004	-0.015	16.334	0.669	0.669	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.034	-0.012	13.036	2.042	2.042	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.840	-0.922	14.562	31.497	31.497	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.030	0.006	16.916	0.092	0.092	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.018	-0.021	11.391	0.331	0.331	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.708	-0.803	11.086	51.127	51.127	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.027	0.001	13.133	-0.279	-0.279	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.081	-0.102	13.633	-1.749	-1.749	0.000	0.000	0.000	0.000
31	A	33	CYS	0	-0.023	-0.028	9.408	-1.333	-1.333	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.049	-0.031	9.691	1.499	1.499	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.077	-0.036	11.407	-2.027	-2.027	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.863	0.950	12.868	-31.181	-31.181	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.767	-0.786	10.044	37.093	37.093	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.027	0.003	6.914	-1.730	-1.730	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.027	0.023	4.219	4.165	4.165	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.043	0.015	5.242	-4.034	-4.034	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.758	-0.873	8.023	37.904	37.904	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.020	-0.008	10.106	-2.646	-2.646	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.065	0.030	9.438	-1.539	-1.539	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.007	0.007	10.806	-4.956	-4.956	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.007	0.010	11.675	-2.825	-2.825	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.002	0.004	9.578	0.409	0.409	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.741	-0.850	12.991	36.644	36.644	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.017	-0.009	16.070	-2.205	-2.205	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.000	0.001	15.106	-1.802	-1.802	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.011	-0.009	15.353	-1.579	-1.579	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.917	0.948	18.295	-28.446	-28.446	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.869	-0.891	20.780	26.583	26.583	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.014	-0.026	19.732	-0.667	-0.667	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.013	0.011	22.173	-0.734	-0.734	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.027	-0.002	18.644	-0.951	-0.951	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.014	-0.001	21.796	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.036	-0.010	20.471	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.005	-0.002	14.742	0.541	0.541	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.009	0.003	13.743	-0.738	-0.738	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.705	-0.787	9.347	59.041	59.041	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.042	-0.022	8.697	-3.245	-3.245	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.077	0.033	5.881	8.139	8.139	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.018	0.020	6.910	3.852	3.852	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.072	-0.085	6.319	2.617	2.617	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.017	-0.019	8.269	-7.351	-7.351	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.072	0.024	10.285	-4.800	-4.800	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.127	-0.067	8.671	-1.364	-1.364	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.026	-0.070	8.023	-2.135	-2.135	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.004	0.004	10.053	-3.926	-3.926	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.004	-0.010	12.867	-3.584	-3.584	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.780	0.906	11.297	-46.234	-46.234	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.031	0.010	11.201	-2.919	-2.919	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.040	0.025	15.350	-2.563	-2.563	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.785	0.880	15.820	-37.450	-37.450	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.058	-0.020	17.204	-1.551	-1.551	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.042	0.001	18.523	-0.819	-0.819	0.000	0.000	0.000	0.000
79	A	81	GLN	0	0.023	0.006	21.844	-1.563	-1.563	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.019	-0.021	25.207	0.545	0.545	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.013	0.010	27.147	-0.506	-0.506	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.020	0.014	22.505	0.074	0.074	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.854	0.916	21.657	-25.669	-25.669	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.001	0.010	13.951	0.705	0.705	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.013	-0.009	16.941	-0.905	-0.905	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.010	-0.019	11.231	2.026	2.026	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.010	0.016	11.530	-2.236	-2.236	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.693	-0.800	8.273	66.895	66.895	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.022	0.030	8.330	-4.903	-4.903	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.015	-0.004	10.027	-6.324	-6.324	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.057	0.017	12.039	0.570	0.570	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.897	-0.945	14.250	33.311	33.311	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.120	-0.045	7.555	1.534	1.534	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.060	0.030	12.323	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.018	0.000	13.995	-1.609	-1.609	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.007	-0.010	13.968	-1.876	-1.876	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.025	0.014	12.270	0.100	0.100	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.020	-0.017	14.689	-0.736	-0.736	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.044	-0.025	18.188	-1.839	-1.839	0.000	0.000	0.000	0.000
100	A	102	MET	0	-0.004	0.018	14.243	-2.086	-2.086	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.002	-0.010	15.802	-0.905	-0.905	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.028	0.012	18.607	-1.114	-1.114	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.010	0.019	20.718	-1.255	-1.255	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.028	0.008	19.291	-1.034	-1.034	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.021	0.023	21.357	-0.638	-0.638	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.031	-0.004	18.488	-0.595	-0.595	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.059	0.041	21.004	1.638	1.638	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.896	-0.955	22.243	23.128	23.128	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.861	0.943	21.075	-26.335	-26.335	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.053	-0.019	15.925	0.839	0.839	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.017	0.003	18.633	-1.793	-1.793	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.008	0.002	14.608	1.778	1.778	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.035	-0.010	15.390	-2.154	-2.154	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.065	-0.057	14.596	1.396	1.396	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.039	0.010	14.188	-2.268	-2.268	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.026	-0.020	12.288	2.927	2.927	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.029	-0.039	11.209	-2.432	-2.432	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.033	0.007	12.814	-0.937	-0.937	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.857	-0.927	15.448	29.438	29.438	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.003	-0.001	14.586	-2.317	-2.317	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.037	0.027	13.984	-1.412	-1.412	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.016	-0.005	17.862	-1.460	-1.460	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.133	-0.089	20.640	-2.868	-2.868	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.054	0.029	17.389	-0.704	-0.704	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.880	0.959	21.621	-24.020	-24.020	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.891	0.948	25.048	-23.560	-23.560	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.875	0.933	23.677	-23.824	-23.824	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.029	-0.012	20.761	-0.139	-0.139	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.915	-0.937	24.185	21.477	21.477	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.023	-0.009	21.493	0.418	0.418	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.881	-0.937	24.814	21.289	21.289	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.004	-0.003	23.792	0.560	0.560	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.000	-0.003	17.428	0.060	0.060	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.762	-0.852	20.870	25.851	25.851	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.031	-0.017	15.131	0.699	0.699	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.005	-0.002	12.594	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.016	-0.006	6.601	0.772	0.772	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.013	-0.018	8.577	0.361	0.361	0.000	0.000	0.000	0.000
142	A	144	LYS	1	1.026	1.009	4.982	-73.387	-73.387	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.885	-0.950	6.673	49.128	49.128	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.864	0.896	8.462	-48.301	-48.301	0.000	0.000	0.000	0.000
145	A	147	TYR	0	0.004	0.004	5.388	-2.237	-2.237	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.017	0.017	10.352	-3.136	-3.136	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.010	0.007	12.681	-2.531	-2.531	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.676	-0.782	11.320	42.360	42.360	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.006	-0.002	13.531	-1.628	-1.628	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.003	0.005	15.678	-1.988	-1.988	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.057	-0.016	16.598	-2.064	-2.064	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.008	-0.014	14.602	-1.616	-1.616	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.867	-0.917	18.695	25.633	25.633	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.952	0.980	21.524	-26.141	-26.141	0.000	0.000	0.000	0.000
155	A	157	CYS	0	-0.138	-0.059	21.068	-1.340	-1.340	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.039	0.015	23.469	-0.561	-0.561	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.009	-0.009	19.192	-0.523	-0.523	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.016	0.013	18.399	0.879	0.879	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.861	0.922	22.386	-26.679	-26.679	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.965	0.979	24.027	-21.451	-21.451	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.030	-0.022	24.287	-0.754	-0.754	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.043	-0.020	18.940	0.120	0.120	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.012	0.015	16.422	0.505	0.505	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.002	0.003	14.337	1.360	1.360	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.000	0.005	10.961	-0.809	-0.809	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.005	0.008	9.047	3.432	3.432	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.024	0.024	5.515	-5.449	-5.449	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.087	-0.027	8.132	-6.696	-6.696	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.033	-0.027	7.320	2.408	2.408	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.021	0.021	9.895	-3.400	-3.400	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.744	-0.853	12.814	42.684	42.684	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.032	-0.007	12.221	-1.691	-1.691	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.015	-0.007	12.939	-1.989	-1.989	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.002	-0.009	15.357	-2.310	-2.310	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.016	0.016	17.660	-2.427	-2.427	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.020	-0.016	15.752	-1.814	-1.814	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.888	0.914	15.621	-39.000	-39.000	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.031	0.011	20.573	-1.449	-1.449	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.016	0.005	22.197	-1.606	-1.606	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.049	0.013	23.851	0.437	0.437	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.029	-0.011	23.748	-0.382	-0.382	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.052	-0.031	18.954	0.811	0.811	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.843	-0.862	21.934	25.179	25.179	0.000	0.000	0.000	0.000
189	A	191	CYS	0	-0.052	-0.014	18.241	1.914	1.914	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.014	-0.016	17.867	-2.007	-2.007	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.018	0.012	12.019	2.070	2.070	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.001	-0.005	13.169	-2.604	-2.604	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.022	-0.005	12.324	4.781	4.781	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.009	-0.007	10.184	-1.450	-1.450	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.032	-0.028	9.605	-2.880	-2.880	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.035	-0.040	5.436	-0.373	-0.373	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.948	0.972	6.880	-37.161	-37.161	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.020	0.018	6.211	2.752	2.752	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.737	-0.885	5.418	95.488	95.488	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.003	-0.006	8.263	-7.074	-7.074	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.010	0.015	7.507	6.114	6.114	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.741	-0.853	10.161	35.906	35.906	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.832	0.908	12.985	-29.772	-29.772	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.025	0.005	15.545	-1.824	-1.824	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.021	-0.008	17.567	0.636	0.636	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.005	-0.007	20.551	-1.091	-1.091	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.025	-0.041	22.229	-0.512	-0.512	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.042	-0.019	25.410	-1.133	-1.133	0.000	0.000	0.000	0.000
213	A	215	PRO	-1	-0.929	-0.948	26.826	22.476	22.476	0.000	0.000	0.000	0.000
214	S	2	HOH	0	0.079	0.082	16.794	0.951	0.951	0.000	0.000	0.000	0.000
216	S	6	HOH	0	-0.079	-0.050	12.690	-0.783	-0.783	0.000	0.000	0.000	0.000
217	S	7	HOH	0	-0.024	-0.019	10.741	-0.686	-0.686	0.000	0.000	0.000	0.000
218	S	8	HOH	0	-0.041	-0.045	20.439	0.525	0.525	0.000	0.000	0.000	0.000
219	S	9	HOH	0	-0.010	-0.014	18.899	0.370	0.370	0.000	0.000	0.000	0.000
220	S	11	HOH	0	0.005	-0.015	8.173	-1.104	-1.104	0.000	0.000	0.000	0.000
221	S	12	HOH	0	0.041	0.010	6.446	-1.382	-1.382	0.000	0.000	0.000	0.000
222	S	13	HOH	0	-0.033	-0.023	17.835	-0.521	-0.521	0.000	0.000	0.000	0.000
223	S	14	HOH	0	-0.009	-0.017	18.110	0.177	0.177	0.000	0.000	0.000	0.000
224	S	15	HOH	0	-0.042	-0.028	17.634	-0.174	-0.174	0.000	0.000	0.000	0.000
225	S	16	HOH	0	0.036	0.022	22.226	0.148	0.148	0.000	0.000	0.000	0.000
226	S	17	HOH	0	0.018	0.010	19.874	0.385	0.385	0.000	0.000	0.000	0.000
227	S	18	HOH	0	-0.010	-0.015	9.284	-1.370	-1.370	0.000	0.000	0.000	0.000
228	S	19	HOH	0	0.022	0.017	23.401	-0.129	-0.129	0.000	0.000	0.000	0.000
229	S	20	HOH	0	-0.002	0.003	7.220	-3.785	-3.785	0.000	0.000	0.000	0.000
230	S	21	HOH	0	0.018	0.020	22.698	-0.222	-0.222	0.000	0.000	0.000	0.000
231	S	22	HOH	0	-0.023	-0.036	23.931	0.418	0.418	0.000	0.000	0.000	0.000
232	S	23	HOH	0	-0.039	-0.036	26.817	-0.115	-0.115	0.000	0.000	0.000	0.000
233	S	24	HOH	0	-0.026	-0.018	16.150	-0.463	-0.463	0.000	0.000	0.000	0.000
234	S	25	HOH	0	-0.043	-0.034	10.469	0.412	0.412	0.000	0.000	0.000	0.000
235	S	26	HOH	0	0.014	0.009	23.829	0.375	0.375	0.000	0.000	0.000	0.000
236	S	27	HOH	0	-0.006	0.001	7.590	-2.758	-2.758	0.000	0.000	0.000	0.000
237	S	28	HOH	0	-0.035	-0.018	18.931	-0.170	-0.170	0.000	0.000	0.000	0.000
238	S	30	HOH	0	0.025	0.017	21.745	-0.257	-0.257	0.000	0.000	0.000	0.000
239	S	31	HOH	0	-0.038	-0.023	9.058	-0.230	-0.230	0.000	0.000	0.000	0.000
240	S	32	HOH	0	-0.010	-0.016	24.524	-0.216	-0.216	0.000	0.000	0.000	0.000
241	S	33	HOH	0	-0.009	-0.008	20.353	-0.294	-0.294	0.000	0.000	0.000	0.000
242	S	34	HOH	0	-0.019	0.001	16.641	0.654	0.654	0.000	0.000	0.000	0.000
243	S	35	HOH	0	0.038	0.027	26.987	0.139	0.139	0.000	0.000	0.000	0.000
244	S	36	HOH	0	-0.023	-0.023	17.192	-0.527	-0.527	0.000	0.000	0.000	0.000
245	S	37	HOH	0	0.001	0.007	21.200	0.239	0.239	0.000	0.000	0.000	0.000
246	S	38	HOH	0	0.027	0.017	7.494	1.121	1.121	0.000	0.000	0.000	0.000
247	S	39	HOH	0	-0.013	-0.015	22.534	-0.051	-0.051	0.000	0.000	0.000	0.000
248	S	40	HOH	0	-0.033	-0.061	11.874	-0.864	-0.864	0.000	0.000	0.000	0.000
249	S	41	HOH	0	-0.054	-0.051	25.096	-0.452	-0.452	0.000	0.000	0.000	0.000
250	S	42	HOH	0	0.013	0.020	19.612	-0.195	-0.195	0.000	0.000	0.000	0.000
251	S	43	HOH	0	-0.025	-0.017	22.504	0.140	0.140	0.000	0.000	0.000	0.000
252	S	44	HOH	0	-0.031	-0.019	17.432	-0.752	-0.752	0.000	0.000	0.000	0.000
253	S	45	HOH	0	-0.064	-0.066	14.073	-1.040	-1.040	0.000	0.000	0.000	0.000
254	S	46	HOH	0	0.006	0.015	20.644	-0.098	-0.098	0.000	0.000	0.000	0.000
255	S	47	HOH	0	0.019	0.011	19.494	0.689	0.689	0.000	0.000	0.000	0.000
256	S	48	HOH	0	-0.011	-0.013	24.599	0.347	0.347	0.000	0.000	0.000	0.000
257	S	49	HOH	0	0.033	0.053	9.958	-1.884	-1.884	0.000	0.000	0.000	0.000
258	S	50	HOH	0	-0.027	-0.014	24.873	-0.375	-0.375	0.000	0.000	0.000	0.000
259	S	51	HOH	0	0.016	0.008	11.235	-1.092	-1.092	0.000	0.000	0.000	0.000
260	S	52	HOH	0	0.009	0.008	19.416	0.343	0.343	0.000	0.000	0.000	0.000
261	S	53	HOH	0	-0.044	-0.021	14.452	-0.966	-0.966	0.000	0.000	0.000	0.000
262	S	54	HOH	0	-0.040	-0.023	23.547	-0.023	-0.023	0.000	0.000	0.000	0.000
263	S	55	HOH	0	-0.002	0.002	19.410	-0.582	-0.582	0.000	0.000	0.000	0.000
264	S	56	HOH	0	0.013	-0.002	6.880	2.126	2.126	0.000	0.000	0.000	0.000
265	S	57	HOH	0	-0.021	-0.014	19.691	-0.552	-0.552	0.000	0.000	0.000	0.000
266	S	58	HOH	0	0.019	0.026	23.896	0.026	0.026	0.000	0.000	0.000	0.000
267	S	59	HOH	0	-0.001	0.005	22.541	0.082	0.082	0.000	0.000	0.000	0.000
268	S	60	HOH	0	-0.015	-0.018	13.311	-0.700	-0.700	0.000	0.000	0.000	0.000
269	S	61	HOH	0	-0.028	-0.023	22.024	-0.383	-0.383	0.000	0.000	0.000	0.000
270	S	62	HOH	0	0.024	0.011	29.008	0.296	0.296	0.000	0.000	0.000	0.000
271	S	63	HOH	0	-0.028	-0.024	14.556	-0.500	-0.500	0.000	0.000	0.000	0.000
272	S	64	HOH	0	-0.051	-0.037	20.813	-0.500	-0.500	0.000	0.000	0.000	0.000
273	S	68	HOH	0	-0.012	-0.002	13.821	-0.673	-0.673	0.000	0.000	0.000	0.000
274	S	70	HOH	0	-0.001	0.000	27.548	-0.230	-0.230	0.000	0.000	0.000	0.000
275	S	71	HOH	0	-0.038	-0.041	24.125	-0.211	-0.211	0.000	0.000	0.000	0.000
276	S	72	HOH	0	0.041	0.052	23.280	0.087	0.087	0.000	0.000	0.000	0.000
277	S	73	HOH	0	0.017	0.016	20.599	-0.301	-0.301	0.000	0.000	0.000	0.000
278	S	74	HOH	0	-0.029	-0.018	19.354	-0.584	-0.584	0.000	0.000	0.000	0.000
279	S	75	HOH	0	-0.046	-0.030	24.677	-0.204	-0.204	0.000	0.000	0.000	0.000
280	S	76	HOH	0	0.014	0.010	23.867	0.240	0.240	0.000	0.000	0.000	0.000
281	S	77	HOH	0	-0.056	-0.065	16.143	-0.080	-0.080	0.000	0.000	0.000	0.000
282	S	78	HOH	0	-0.040	-0.031	23.910	-0.301	-0.301	0.000	0.000	0.000	0.000
283	S	79	HOH	0	-0.006	-0.008	13.335	-1.050	-1.050	0.000	0.000	0.000	0.000
285	S	81	HOH	0	-0.064	-0.056	22.760	-0.296	-0.296	0.000	0.000	0.000	0.000
286	S	82	HOH	0	-0.047	-0.040	24.623	-0.445	-0.445	0.000	0.000	0.000	0.000
287	S	83	HOH	0	-0.038	-0.034	25.495	-0.383	-0.383	0.000	0.000	0.000	0.000
288	S	84	HOH	0	-0.045	-0.036	22.371	-0.192	-0.192	0.000	0.000	0.000	0.000
289	S	85	HOH	0	-0.018	-0.017	23.210	0.334	0.334	0.000	0.000	0.000	0.000
290	S	86	HOH	0	-0.028	-0.021	12.011	-0.965	-0.965	0.000	0.000	0.000	0.000
291	S	87	HOH	0	-0.021	-0.028	22.763	0.585	0.585	0.000	0.000	0.000	0.000
292	S	88	HOH	0	-0.036	-0.028	15.768	-0.616	-0.616	0.000	0.000	0.000	0.000
293	S	89	HOH	0	-0.056	-0.035	27.398	-0.392	-0.392	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #298(C:1:OCP)