FMO DATABASE

FMODB ID: J3QK9

Calculation Name: 7XGI-ABCDS-Xray369

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: 2023-01-04

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	-3129810.97575
FMO2-HF: Nuclear repulsion	3034096.869976
FMO2-HF: Total energy	-95714.105774
FMO2-MP2: Total energy	-95982.627162

3D Structure

Snapshot

Ligand structure

OCP

Ligand Interaction

Ligand binding energy (frag 298 : frag 1-297,299)

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.
-399.6551	-354.111	104.1678	-60.7845	-88.9274	-0.9375

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.
-399.648	-354.104	104.166	-60.784	-88.928	0.935

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 : -1.063 / q_NPA : -1.482

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	0.052	0.046	2.882	-5.056	-0.695	2.232	-1.337	-5.256	-0.005
38	A	40	MET	0	-0.040	0.005	2.888	-2.995	0.542	1.973	-1.644	-3.866	0.014
39	A	41	ASN	0	-0.028	-0.013	4.090	10.626	11.440	0.012	-0.146	-0.680	0.000
44	A	46	LYS	1	0.766	0.858	3.441	-118.748	-118.026	0.009	-0.330	-0.401	0.002
139	A	141	ASP	-1	-0.390	-0.742	2.830	166.135	167.335	1.687	-0.612	-2.275	-0.001
140	A	142	HIS	0	-0.009	-0.002	3.121	22.794	24.356	0.288	-0.616	-1.234	-0.002
141	A	143	TRP	0	-0.016	0.001	2.134	5.945	7.072	5.982	-2.266	-4.844	0.028
167	A	169	ASP	-1	-0.356	-0.667	3.405	134.373	135.923	0.162	-0.720	-0.991	0.000
168	A	170	ASN	0	0.306	0.113	1.725	17.779	9.487	22.380	-6.140	-7.948	0.050
171	A	173	VAL	0	0.017	0.007	2.934	-4.605	-2.901	1.950	-0.755	-2.900	0.003
172	A	174	PRO	0	-0.027	-0.046	2.631	5.561	7.634	7.035	-2.167	-6.941	0.012
173	A	175	GLY	0	-0.031	0.030	3.590	-6.743	-8.005	0.097	1.539	-0.374	-0.001
196	A	198	LEU	0	0.020	-0.004	2.230	1.183	3.818	2.211	-0.923	-3.923	0.001
197	A	199	GLU	0	0.034	0.013	1.723	-45.644	-47.578	13.599	-6.740	-4.925	0.058
199	A	201	MET	0	-0.050	-0.014	2.670	-3.960	-6.182	7.128	-1.217	-3.690	-0.003
201	A	203	VAL	0	0.011	0.009	2.990	-3.714	-2.824	0.116	-0.144	-0.862	0.000
215	S	5	HOH	0	0.061	-0.028	2.951	21.085	22.843	1.549	-1.368	-1.938	0.004
284	S	80	HOH	0	0.000	0.000	2.459	-6.633	-4.959	0.623	-0.957	-1.341	0.012
294	S	90	HOH	0	-0.004	-0.005	2.503	-12.649	-10.632	0.629	-1.234	-1.412	0.016
295	S	91	HOH	0	0.060	0.045	2.255	-14.963	-13.390	3.060	-1.905	-2.728	0.016
296	S	92	HOH	0	-0.025	-0.031	3.199	-6.576	-5.193	0.231	-0.773	-0.841	0.002
297	B	1	SAH	0	-0.013	-0.058	2.540	-22.282	-18.801	1.805	-1.483	-3.803	0.017
299	D	1	MG2	2	-0.178	0.981	2.069	-585.751	-560.558	29.408	-28.846	-25.755	0.712
1	A	3	ASP	0	-0.055	-0.038	20.096	0.162	0.162	0.000	0.000	0.000	0.000
2	A	4	THR	0	0.081	0.031	14.883	-0.526	-0.526	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.908	0.940	7.845	-58.023	-58.023	0.000	0.000	0.000	0.000
4	A	6	GLU	-1	-0.744	-0.847	10.572	50.337	50.337	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.035	0.010	14.106	-1.499	-1.499	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.759	0.839	13.997	-36.066	-36.066	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.046	0.025	11.798	-1.517	-1.517	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.011	0.011	16.177	-1.164	-1.164	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.901	0.952	17.976	-29.369	-29.369	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.028	-0.012	18.368	-1.332	-1.332	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	-1.758	-1.758	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.057	-0.026	23.083	-0.656	-0.656	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.081	-0.031	21.799	-1.585	-1.585	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.003	0.025	20.420	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.951	0.981	22.545	-23.198	-23.198	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.008	-0.017	24.165	0.780	0.780	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.003	-0.004	24.545	-0.827	-0.827	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.901	-0.945	23.195	25.520	25.520	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.012	-0.012	19.191	1.186	1.186	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.005	0.009	17.683	1.797	1.797	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.023	0.031	18.802	0.784	0.784	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.004	-0.015	16.334	0.670	0.670	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	31.471	31.471	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	-0.019	-0.021	11.391	0.334	0.334	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.708	-0.803	11.086	51.055	51.055	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.027	0.001	13.133	-0.277	-0.277	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.082	-0.102	13.634	-1.748	-1.748	0.000	0.000	0.000	0.000
31	A	33	CYS	0	-0.024	-0.028	9.407	-1.305	-1.305	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.048	-0.030	9.692	1.500	1.500	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.077	-0.036	11.408	-2.026	-2.026	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.863	0.950	12.868	-31.176	-31.176	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.767	-0.786	10.046	37.106	37.106	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.025	0.002	6.916	-1.694	-1.694	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.031	0.025	4.222	4.064	4.064	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.046	0.016	5.242	-3.972	-3.972	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.761	-0.875	8.023	37.841	37.841	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.021	-0.008	10.107	-2.638	-2.638	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.065	0.030	9.438	-1.519	-1.519	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.007	0.007	10.806	-4.947	-4.947	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.008	0.009	11.675	-2.823	-2.823	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.002	0.004	9.578	0.404	0.404	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.741	-0.849	12.991	36.608	36.608	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.017	-0.009	16.070	-2.200	-2.200	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.000	0.001	15.106	-1.800	-1.800	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.011	-0.009	15.353	-1.574	-1.574	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.916	0.948	18.295	-28.424	-28.424	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.868	-0.891	20.780	26.568	26.568	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.013	-0.026	19.732	-0.661	-0.661	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.012	0.011	22.173	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.027	-0.003	18.645	-0.950	-0.950	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.015	-0.001	21.796	-0.206	-0.206	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.036	-0.011	20.471	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.005	-0.002	14.743	0.542	0.542	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.008	0.003	13.743	-0.734	-0.734	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.704	-0.787	9.347	58.999	58.999	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.042	-0.022	8.697	-3.230	-3.230	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.075	0.032	5.882	8.148	8.148	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.019	0.021	6.910	3.842	3.842	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.071	-0.084	6.319	2.587	2.587	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.016	-0.019	8.269	-7.344	-7.344	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.072	0.024	10.286	-4.797	-4.797	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.130	-0.068	8.676	-1.331	-1.331	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.026	-0.069	8.023	-2.138	-2.138	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.003	0.003	10.053	-3.919	-3.919	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.004	-0.010	12.867	-3.576	-3.576	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.781	0.906	11.296	-46.178	-46.178	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.031	0.011	11.200	-2.915	-2.915	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.040	0.025	15.350	-2.560	-2.560	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.785	0.880	15.819	-37.417	-37.417	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.058	-0.020	17.204	-1.549	-1.549	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.042	0.001	18.523	-0.818	-0.818	0.000	0.000	0.000	0.000
79	A	81	GLN	0	0.023	0.006	21.844	-1.561	-1.561	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.018	-0.021	25.207	0.544	0.544	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.012	0.010	27.147	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.020	0.014	22.504	0.075	0.075	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.854	0.916	21.658	-25.661	-25.661	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	-0.903	-0.903	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.010	-0.019	11.231	2.024	2.024	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.010	0.016	11.530	-2.228	-2.228	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.693	-0.801	8.273	66.931	66.931	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.022	0.030	8.330	-4.893	-4.893	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.015	-0.004	10.028	-6.328	-6.328	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	14.249	33.323	33.323	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.119	-0.045	7.554	1.525	1.525	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.060	0.030	12.323	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.018	0.001	13.995	-1.610	-1.610	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	0.024	0.014	12.270	0.099	0.099	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	-0.043	-0.025	18.188	-1.840	-1.840	0.000	0.000	0.000	0.000
100	A	102	MET	0	-0.005	0.018	14.245	-2.084	-2.084	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.002	-0.010	15.801	-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	-1.254	-1.254	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	-0.594	-0.594	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	23.122	23.122	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.862	0.943	21.076	-26.323	-26.323	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	18.635	-1.791	-1.791	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	-2.152	-2.152	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.065	-0.057	14.596	1.397	1.397	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.039	0.010	14.188	-2.267	-2.267	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.026	-0.020	12.289	2.931	2.931	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.029	-0.039	11.209	-2.427	-2.427	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.033	0.007	12.814	-0.935	-0.935	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.857	-0.927	15.448	29.450	29.450	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.004	-0.001	14.589	-2.317	-2.317	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.036	0.027	13.983	-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	-0.703	-0.703	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.880	0.958	21.621	-24.017	-24.017	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.891	0.949	25.048	-23.561	-23.561	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.875	0.933	23.677	-23.825	-23.825	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	21.473	21.473	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.022	-0.009	21.494	0.417	0.417	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.881	-0.937	24.814	21.285	21.285	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	25.840	25.840	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.031	-0.017	15.131	0.696	0.696	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.005	-0.003	12.593	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.015	-0.006	6.604	0.766	0.766	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.016	-0.020	8.577	0.328	0.328	0.000	0.000	0.000	0.000
142	A	144	LYS	1	1.028	1.012	4.982	-73.345	-73.345	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.882	-0.948	6.673	49.194	49.194	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.863	0.895	8.461	-48.304	-48.304	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.001	-0.002	5.396	-3.557	-3.557	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.016	0.017	10.352	-3.151	-3.151	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.010	0.007	12.680	-2.534	-2.534	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.676	-0.782	11.320	42.376	42.376	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.005	-0.002	13.530	-1.635	-1.635	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.003	0.005	15.678	-1.989	-1.989	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.057	-0.016	16.598	-2.063	-2.063	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.008	-0.014	14.602	-1.618	-1.618	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.867	-0.917	18.695	25.630	25.630	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.952	0.980	21.524	-26.143	-26.143	0.000	0.000	0.000	0.000
155	A	157	CYS	0	-0.138	-0.059	21.068	-1.339	-1.339	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	19.193	-0.523	-0.523	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.017	0.013	18.398	0.878	0.878	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.861	0.922	22.386	-26.668	-26.668	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.965	0.979	24.027	-21.443	-21.443	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	-0.042	-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	0.503	0.503	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.002	0.003	14.337	1.355	1.355	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.001	0.005	10.962	-0.822	-0.822	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.005	0.009	9.045	3.409	3.409	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.023	0.023	5.515	-5.471	-5.471	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.088	-0.027	8.132	-6.688	-6.688	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.033	-0.027	7.320	2.415	2.415	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.020	0.020	9.895	-3.409	-3.409	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.745	-0.853	12.814	42.696	42.696	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.032	-0.007	12.222	-1.708	-1.708	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.015	-0.007	12.939	-1.993	-1.993	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.002	-0.009	15.357	-2.312	-2.312	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.016	0.016	17.659	-2.428	-2.428	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.020	-0.016	15.753	-1.818	-1.818	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.888	0.914	15.621	-38.987	-38.987	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	-1.623	-1.623	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.051	0.014	23.851	0.387	0.387	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.033	-0.013	23.747	-0.386	-0.386	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.051	-0.030	18.954	0.806	0.806	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.843	-0.862	21.934	25.169	25.169	0.000	0.000	0.000	0.000
189	A	191	CYS	0	-0.051	-0.014	18.240	1.911	1.911	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.015	-0.017	17.867	-2.008	-2.008	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.017	0.012	12.020	2.061	2.061	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	4.768	4.768	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.009	-0.007	10.182	-1.342	-1.342	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.031	-0.028	9.605	-2.880	-2.880	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.034	-0.040	5.434	-0.403	-0.403	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.947	0.971	6.881	-37.137	-37.137	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.020	0.018	6.237	2.737	2.737	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.736	-0.884	5.418	95.296	95.296	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.004	-0.006	8.268	-7.051	-7.051	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.010	0.015	7.508	6.087	6.087	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.740	-0.853	10.161	35.880	35.880	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.833	0.908	12.985	-29.758	-29.758	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	0.629	0.629	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.005	-0.007	20.551	-1.089	-1.089	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.025	-0.041	22.229	-0.511	-0.511	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.042	-0.019	25.410	-1.131	-1.131	0.000	0.000	0.000	0.000
213	A	215	PRO	-1	-0.929	-0.947	26.826	22.474	22.474	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	-0.080	-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	10.742	-0.684	-0.684	0.000	0.000	0.000	0.000
218	S	8	HOH	0	-0.042	-0.046	20.439	0.523	0.523	0.000	0.000	0.000	0.000
219	S	9	HOH	0	-0.010	-0.014	18.898	0.370	0.370	0.000	0.000	0.000	0.000
220	S	11	HOH	0	0.008	-0.011	8.180	-0.948	-0.948	0.000	0.000	0.000	0.000
221	S	12	HOH	0	0.039	0.010	6.480	-1.135	-1.135	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	0.176	0.176	0.000	0.000	0.000	0.000
224	S	15	HOH	0	-0.042	-0.028	17.634	-0.173	-0.173	0.000	0.000	0.000	0.000
225	S	16	HOH	0	0.036	0.022	22.226	0.147	0.147	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	-0.011	-0.015	9.285	-1.359	-1.359	0.000	0.000	0.000	0.000
228	S	19	HOH	0	0.022	0.017	23.401	-0.127	-0.127	0.000	0.000	0.000	0.000
229	S	20	HOH	0	-0.001	0.004	7.216	-3.773	-3.773	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	-0.021	-0.035	23.937	0.410	0.410	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	16.151	-0.461	-0.461	0.000	0.000	0.000	0.000
234	S	25	HOH	0	-0.043	-0.034	10.468	0.415	0.415	0.000	0.000	0.000	0.000
235	S	26	HOH	0	0.014	0.009	23.829	0.374	0.374	0.000	0.000	0.000	0.000
236	S	27	HOH	0	-0.006	0.001	7.590	-2.760	-2.760	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	-0.258	-0.258	0.000	0.000	0.000	0.000
239	S	31	HOH	0	-0.038	-0.023	9.058	-0.231	-0.231	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	-0.293	-0.293	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	-0.526	-0.526	0.000	0.000	0.000	0.000
245	S	37	HOH	0	0.001	0.006	21.192	0.226	0.226	0.000	0.000	0.000	0.000
246	S	38	HOH	0	0.027	0.017	7.493	1.122	1.122	0.000	0.000	0.000	0.000
247	S	39	HOH	0	-0.013	-0.016	22.534	-0.051	-0.051	0.000	0.000	0.000	0.000
248	S	40	HOH	0	-0.033	-0.062	11.875	-0.872	-0.872	0.000	0.000	0.000	0.000
249	S	41	HOH	0	-0.054	-0.051	25.097	-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	-0.026	-0.017	22.492	0.137	0.137	0.000	0.000	0.000	0.000
252	S	44	HOH	0	-0.031	-0.019	17.432	-0.751	-0.751	0.000	0.000	0.000	0.000
253	S	45	HOH	0	-0.064	-0.066	14.073	-1.038	-1.038	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	19.493	0.688	0.688	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	-1.876	-1.876	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	11.237	-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	14.453	-0.968	-0.968	0.000	0.000	0.000	0.000
262	S	54	HOH	0	-0.039	-0.023	23.551	-0.021	-0.021	0.000	0.000	0.000	0.000
263	S	55	HOH	0	-0.002	0.002	19.408	-0.581	-0.581	0.000	0.000	0.000	0.000
264	S	56	HOH	0	0.013	-0.002	6.880	2.151	2.151	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	22.539	0.080	0.080	0.000	0.000	0.000	0.000
268	S	60	HOH	0	-0.015	-0.017	13.310	-0.698	-0.698	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	-0.499	-0.499	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	13.820	-0.686	-0.686	0.000	0.000	0.000	0.000
274	S	70	HOH	0	-0.001	0.000	27.548	-0.227	-0.227	0.000	0.000	0.000	0.000
275	S	71	HOH	0	-0.038	-0.041	24.117	-0.215	-0.215	0.000	0.000	0.000	0.000
276	S	72	HOH	0	0.039	0.051	23.300	0.078	0.078	0.000	0.000	0.000	0.000
277	S	73	HOH	0	0.017	0.016	20.598	-0.301	-0.301	0.000	0.000	0.000	0.000
278	S	74	HOH	0	-0.029	-0.019	19.355	-0.583	-0.583	0.000	0.000	0.000	0.000
279	S	75	HOH	0	-0.046	-0.030	24.677	-0.205	-0.205	0.000	0.000	0.000	0.000
280	S	76	HOH	0	0.014	0.010	23.867	0.234	0.234	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	-1.052	-1.052	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	-0.191	-0.191	0.000	0.000	0.000	0.000
289	S	85	HOH	0	-0.018	-0.017	23.210	0.333	0.333	0.000	0.000	0.000	0.000
290	S	86	HOH	0	-0.028	-0.021	11.989	-0.973	-0.973	0.000	0.000	0.000	0.000
291	S	87	HOH	0	-0.022	-0.028	22.763	0.577	0.577	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	-0.391	-0.391	0.000	0.000	0.000	0.000

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