FMO DATABASE

FMODB ID: MMGJZ

Calculation Name: 7N8C-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{h}-pyrimidine-2,4-dione

ligand 3-letter code: YD1

PDB ID: 7N8C

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName	YD1
LigandFragmentNumber	323
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4436908.116749
FMO2-HF: Nuclear repulsion	4311687.811002
FMO2-HF: Total energy	-125220.305747
FMO2-MP2: Total energy	-125570.614579

3D Structure

Snapshot

Ligand structure

YD1

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.
-120.100	-98.737	76.971	-30.774	-67.567	-0.062

Interactive mode: IFIE and PIEDA for fragment #323(A:401:YD1 )

Summations of interaction energy for fragment #323(A:401:YD1 )

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.
-120.1	-98.737	76.971	-30.774	-67.567	0.062

Interaction energy analysis for fragmet #323(A:401:YD1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.048

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	1	SER	0	-0.008	0.003	34.173	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.019	-0.008	31.010	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.012	-0.018	25.202	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.908	0.947	23.718	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.858	0.922	17.629	-0.320	-0.320	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.007	20.095	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.044	0.034	17.588	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.023	-0.019	19.181	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.012	19.882	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.026	17.811	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.018	19.660	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.896	22.127	-0.331	-0.331	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.024	16.034	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.845	-0.901	17.654	0.684	0.684	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.084	-0.033	18.709	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.019	-0.009	18.255	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.009	11.982	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.002	14.409	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.006	11.504	0.288	0.288	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.005	10.748	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	-0.017	10.240	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.018	9.745	0.117	0.117	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.020	0.015	10.124	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.021	8.771	0.219	0.219	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.008	4.863	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.012	0.016	6.820	0.322	0.322	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.011	4.376	0.490	0.728	-0.001	-0.017	-0.221	0.000
28	A	28	ASN	0	-0.040	-0.030	7.022	-0.814	-0.814	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.012	9.602	-0.201	-0.201	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.012	12.396	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.041	-0.033	15.462	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.008	18.778	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.898	21.657	0.265	0.265	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.809	-0.882	23.748	0.215	0.215	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.008	18.780	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	0.003	14.603	0.040	0.040	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.008	14.553	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.001	9.659	0.082	0.082	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.031	6.176	0.052	0.052	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.887	6.700	-1.697	-1.697	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.044	2.708	-6.074	-1.085	4.926	-1.973	-7.943	-0.001
42	A	42	VAL	0	0.011	0.006	3.876	-2.592	-2.117	0.005	-0.084	-0.396	0.000
43	A	43	ILE	0	-0.048	-0.030	6.442	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.020	3.177	-0.281	0.492	0.259	-0.178	-0.854	0.001
45	A	45	THR	0	-0.012	-0.027	5.248	-1.050	-0.995	-0.001	-0.004	-0.050	0.000
46	A	46	SER	0	0.015	-0.023	5.497	-0.363	-0.363	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.914	-0.957	7.250	-1.034	-1.034	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.852	-0.896	6.021	-0.485	-0.485	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.001	2.251	-1.494	0.487	2.812	-0.810	-3.983	0.005
50	A	50	LEU	0	0.014	0.020	4.324	1.103	1.385	0.014	0.025	-0.320	0.000
51	A	51	ASN	0	-0.080	-0.064	6.997	0.233	0.233	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.054	3.736	-0.742	-0.371	0.021	-0.066	-0.327	0.000
53	A	53	ASN	0	-0.012	-0.010	6.964	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.040	3.377	-1.224	-0.430	0.416	-0.333	-0.877	-0.002
55	A	55	GLU	-1	-0.884	-0.930	9.467	0.152	0.152	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.910	12.996	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.033	7.693	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.004	11.681	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.014	13.294	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.809	0.904	14.452	0.095	0.095	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.948	10.194	0.397	0.397	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.014	15.919	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.059	0.021	17.607	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.006	18.644	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.008	14.801	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.002	11.826	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.011	14.784	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.016	14.785	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.052	-0.037	16.005	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.039	16.660	0.097	0.097	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.007	18.031	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.019	19.453	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.007	0.003	22.183	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.009	20.341	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.005	19.601	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.884	0.931	20.942	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.039	0.025	17.677	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.040	21.115	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.008	21.508	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.021	16.352	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.036	-0.002	17.147	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.032	0.029	11.321	0.067	0.067	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.030	0.037	14.354	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.029	13.030	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.011	7.852	0.069	0.069	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.019	9.009	0.055	0.055	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.021	11.091	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.935	12.983	-0.275	-0.275	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.009	13.956	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.803	0.906	17.973	-0.164	-0.164	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.012	19.922	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.830	-0.923	22.677	0.139	0.139	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.009	25.092	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.004	24.599	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.024	21.680	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.004	24.943	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.942	23.412	-0.411	-0.411	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.017	23.839	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.006	22.664	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.875	0.911	25.736	-0.248	-0.248	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.054	22.241	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.867	0.927	23.145	-0.332	-0.332	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.001	0.004	19.511	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.004	20.388	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.895	14.674	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.020	15.770	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.019	-0.003	19.552	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.011	18.496	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	0.005	18.760	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.005	0.001	19.711	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.036	17.366	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.005	11.684	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.008	15.312	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.010	8.799	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.008	12.204	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.000	0.008	8.486	0.168	0.168	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.012	8.965	-0.469	-0.469	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.014	6.039	0.726	0.726	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	0.000	8.556	-0.304	-0.304	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.015	10.506	-0.299	-0.299	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.030	-0.013	12.259	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.030	-0.032	12.765	0.229	0.229	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.013	11.687	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.001	13.072	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.012	13.089	0.130	0.130	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.009	7.276	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.037	0.024	13.934	0.108	0.108	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.063	-0.014	12.154	0.055	0.055	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.010	14.334	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.001	0.034	12.837	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.815	13.647	-0.205	-0.205	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.012	0.004	16.119	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	-0.008	14.549	0.061	0.061	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.028	-0.024	14.590	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	0.003	10.251	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	-0.001	7.948	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.947	8.717	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.028	7.058	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.029	6.445	-0.691	-0.691	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.042	-0.028	2.659	-1.205	0.002	2.093	-0.933	-2.367	0.010
141	A	141	LEU	0	0.066	0.048	2.719	-8.442	-5.343	1.175	-1.326	-2.948	0.000
142	A	142	ASN	0	0.005	-0.008	2.349	-7.106	-2.374	5.448	-3.825	-6.356	0.016
143	A	143	GLY	0	0.018	0.007	1.913	-4.618	-9.209	7.677	0.175	-3.261	0.026
144	A	144	SER	0	-0.003	-0.001	3.225	-5.738	-3.124	0.402	-0.856	-2.161	0.002
145	A	145	CYS	0	-0.044	0.002	2.773	-7.014	-6.419	5.692	-1.922	-4.365	0.001
146	A	146	GLY	0	0.046	0.012	4.673	0.136	0.270	-0.001	-0.020	-0.113	0.000
147	A	147	SER	0	-0.058	-0.027	6.997	-0.291	-0.291	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.021	0.000	8.840	-0.121	-0.121	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.015	11.653	0.082	0.082	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.035	13.311	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.005	17.078	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.011	20.331	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.802	-0.896	23.655	0.313	0.313	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.042	-0.026	27.027	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.751	-0.850	28.741	0.259	0.259	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.085	-0.025	25.408	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.004	20.319	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.014	21.670	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.016	-0.001	16.401	0.038	0.038	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.005	15.340	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.011	6.614	-0.341	-0.341	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.039	9.471	0.040	0.040	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.014	-0.019	1.786	-12.027	-16.283	12.024	-4.133	-3.635	0.040
164	A	164	HIS	0	0.013	0.008	4.789	-0.415	-0.018	0.000	-0.030	-0.367	0.000
165	A	165	MET	0	-0.030	-0.002	2.357	-8.178	-5.130	2.218	-1.427	-3.838	-0.008
166	A	166	GLU	-1	-0.801	-0.874	1.839	-23.708	-22.033	10.346	-5.311	-6.710	-0.048
167	A	167	LEU	0	0.001	0.009	4.431	-2.381	-2.093	0.002	-0.060	-0.230	0.000
168	A	168	PRO	0	0.034	0.004	7.350	-0.281	-0.281	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.058	-0.037	9.564	0.096	0.096	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.043	0.037	6.356	0.413	0.413	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	0.009	6.596	0.329	0.329	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.052	-0.040	2.869	0.232	2.044	0.648	-0.810	-1.650	0.006
173	A	173	ALA	0	0.044	0.015	6.185	-0.263	-0.263	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.003	7.158	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.010	8.820	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.758	-0.847	11.414	0.508	0.508	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.002	-0.019	13.861	0.030	0.030	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.919	-0.935	16.100	0.306	0.306	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.006	12.017	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.023	0.015	11.540	0.063	0.063	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.075	0.019	5.113	-0.081	0.019	-0.001	-0.005	-0.094	0.000
182	A	182	TYR	0	-0.070	-0.005	11.085	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.079	0.022	11.918	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.078	-0.031	12.700	0.066	0.066	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	-0.015	7.582	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	-0.001	6.735	0.094	0.094	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.815	3.009	1.241	1.794	1.028	-0.374	-1.208	0.002
188	A	188	ARG	1	0.933	0.969	3.409	-0.454	0.297	1.653	0.037	-2.442	-0.006
189	A	189	GLN	0	-0.008	-0.012	2.781	-9.423	-4.908	3.545	-1.465	-6.595	-0.001
190	A	190	THR	0	-0.027	-0.009	4.778	-1.512	-1.339	0.005	-0.024	-0.155	0.000
191	A	191	ALA	0	-0.005	-0.014	7.286	-0.242	-0.242	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.007	5.252	0.258	0.344	-0.001	-0.001	-0.085	0.000
193	A	193	ALA	0	0.019	-0.002	10.072	-0.300	-0.300	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.021	12.866	0.136	0.136	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.007	14.303	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.002	17.385	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.913	16.822	0.049	0.049	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.040	18.908	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.012	20.547	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	-0.012	18.924	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.034	23.362	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.009	25.942	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.009	21.435	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.029	25.095	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.011	26.751	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	27.246	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	-0.003	25.956	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.003	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.002	-0.028	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.022	29.463	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	0.002	31.227	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.044	-0.010	32.659	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.027	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.054	32.114	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.003	0.013	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.869	-0.939	33.451	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.979	0.961	36.320	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.012	33.251	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.006	34.327	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.004	37.706	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.021	-0.017	39.921	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.974	0.976	42.983	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.082	-0.025	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.044	0.019	42.508	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.019	38.750	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.002	-0.030	41.737	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.016	35.347	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.011	37.448	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.884	38.692	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.026	-0.013	31.831	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.008	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	0.006	34.049	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.010	34.452	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.005	30.611	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.001	30.074	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.907	0.971	30.383	0.016	0.016	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.030	29.059	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	0.007	24.499	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.003	24.919	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.888	23.971	0.054	0.054	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.014	26.789	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	-0.019	29.556	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.010	-0.044	30.988	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.026	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.820	-0.896	31.965	0.113	0.113	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.015	-0.007	28.160	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.011	31.891	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.899	35.240	0.101	0.101	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	-0.013	29.515	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.025	30.404	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.024	33.601	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.027	34.790	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.017	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.029	35.488	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.015	38.249	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.011	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.033	36.936	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.009	40.042	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	-0.003	38.932	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.067	39.512	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.026	35.140	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.013	0.002	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.813	-0.907	39.454	0.058	0.058	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	-0.006	34.342	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.031	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.029	0.017	36.119	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.029	-0.016	36.575	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.001	29.978	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.872	0.923	33.762	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.871	-0.930	35.864	0.016	0.016	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.001	32.153	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.036	-0.011	29.337	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.039	-0.009	32.580	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.044	35.620	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.031	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.020	-0.020	29.057	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.067	-0.038	33.195	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.003	32.442	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.892	0.980	33.436	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.011	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.005	29.612	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	-0.002	28.273	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	-0.001	27.611	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.011	24.720	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	0.002	25.680	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.012	21.795	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.001	25.456	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.764	-0.862	20.315	0.239	0.239	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.821	19.903	0.140	0.140	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.874	15.486	0.386	0.386	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.022	-0.008	19.763	0.046	0.046	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	0.002	21.876	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.005	24.445	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.005	26.053	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.736	-0.806	22.245	0.350	0.350	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.014	0.005	25.440	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.023	28.213	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.886	0.942	22.657	-0.344	-0.344	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	-0.007	25.013	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.034	28.911	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.046	-0.034	32.096	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	-0.001	31.548	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.037	-0.012	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.031	-0.013	29.596	0.015	0.015	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.045	-0.031	25.790	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.842	-0.900	29.454	0.287	0.287	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.013	-0.015	14.324	0.022	0.022	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.043	-0.047	13.209	0.007	0.007	0.000	0.000	0.000	0.000
309	A	522	HOH	0	-0.022	-0.029	11.199	0.024	0.024	0.000	0.000	0.000	0.000
310	A	526	HOH	0	-0.004	-0.017	18.566	0.018	0.018	0.000	0.000	0.000	0.000
311	A	530	HOH	0	0.012	-0.005	1.702	-7.917	-14.869	13.739	-4.157	-2.630	0.029
312	A	535	HOH	0	-0.018	-0.021	17.314	0.000	0.000	0.000	0.000	0.000	0.000
313	A	536	HOH	0	-0.005	-0.005	12.084	0.017	0.017	0.000	0.000	0.000	0.000
314	A	539	HOH	0	-0.010	-0.016	2.542	-5.445	-4.052	0.828	-0.866	-1.355	-0.010
315	A	540	HOH	0	-0.041	-0.028	21.116	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	543	HOH	0	-0.041	-0.041	5.795	-0.206	-0.174	0.000	-0.001	-0.031	0.000
317	A	544	HOH	0	-0.021	-0.040	23.942	0.010	0.010	0.000	0.000	0.000	0.000
318	A	548	HOH	0	-0.019	-0.028	20.192	0.013	0.013	0.000	0.000	0.000	0.000
319	A	558	HOH	0	0.045	0.020	22.443	0.008	0.008	0.000	0.000	0.000	0.000
320	A	561	HOH	0	-0.035	-0.030	7.335	0.126	0.126	0.000	0.000	0.000	0.000
321	A	564	HOH	0	0.000	-0.008	22.759	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	596	HOH	0	-0.021	-0.020	18.813	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #323(A:401:YD1 )