FMO DATABASE

FMODB ID: ZYY7N

Calculation Name: 7RMZ-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5ZJ

PDB ID: 7RMZ

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-12-17

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:

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	346
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4554462.680386
FMO2-HF: Nuclear repulsion	4427616.835801
FMO2-HF: Total energy	-126845.844585
FMO2-MP2: Total energy	-127201.275533

3D Structure

Snapshot

Ligand structure

5ZJ

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.
-128.500	-104.947	82.760	-37.034	-69.273	-0.136

Interactive mode: IFIE and PIEDA for fragment #346(A:401:5ZJ)

Summations of interaction energy for fragment #346(A:401:5ZJ)

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.
-128.5	-104.947	82.76	-37.034	-69.273	0.136

Interaction energy analysis for fragmet #346(A:401:5ZJ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.066

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	-0.020	-0.023	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.024	-0.002	30.826	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.003	25.129	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.900	0.941	23.334	-0.226	-0.226	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.846	0.920	17.716	-0.322	-0.322	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.002	20.217	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.015	17.386	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.007	19.156	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.005	19.866	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.023	17.940	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.029	19.768	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.832	0.891	21.957	-0.299	-0.299	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.015	15.975	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.802	-0.862	17.407	0.520	0.520	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.032	0.001	18.365	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.014	18.300	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.015	11.945	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	14.356	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.004	11.251	0.198	0.198	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.017	10.716	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.020	10.063	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.013	9.753	0.273	0.273	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.017	10.007	-0.382	-0.382	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.016	9.437	0.292	0.292	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.026	0.006	4.799	-0.494	-0.396	-0.001	-0.004	-0.093	0.000
26	A	25	THR	0	0.020	0.011	6.814	0.421	0.421	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.018	4.313	-0.086	0.172	0.000	-0.017	-0.240	0.000
28	A	28	ASN	0	-0.019	-0.013	6.782	-0.635	-0.635	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.006	9.470	-0.212	-0.212	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.001	12.388	0.090	0.090	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.039	-0.021	15.420	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.003	18.673	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.892	21.581	0.217	0.217	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.839	-0.893	23.751	0.149	0.149	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.005	18.740	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.005	-0.008	14.595	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.007	14.597	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.003	9.673	0.046	0.046	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.027	6.216	0.143	0.143	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.867	0.906	5.930	-2.411	-2.411	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.043	2.597	-7.334	-1.106	4.186	-2.546	-7.868	0.011
42	A	42	VAL	0	0.013	0.007	3.859	-2.972	-2.438	0.004	-0.101	-0.437	0.000
43	A	43	ILE	0	-0.070	-0.035	6.393	-0.111	-0.111	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.020	2.310	-0.710	-0.171	1.982	-0.905	-1.616	0.009
45	A	45	THR	0	-0.032	-0.036	5.097	-1.656	-1.558	-0.001	-0.004	-0.093	0.000
46	A	46	SER	0	0.025	-0.018	5.506	-0.241	-0.241	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.933	-0.969	7.227	-0.649	-0.649	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.882	5.317	0.066	0.066	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.030	-0.013	2.524	-3.671	-0.265	2.439	-1.791	-4.054	0.018
50	A	50	LEU	0	0.012	0.023	3.495	1.735	2.148	0.024	-0.101	-0.335	0.000
51	A	51	ASN	0	-0.044	-0.041	6.147	0.321	0.321	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.049	3.690	-1.054	-0.639	0.006	-0.101	-0.320	0.000
53	A	53	ASN	0	0.011	0.005	6.573	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.021	2.748	-1.836	-0.687	0.284	-0.529	-0.903	0.003
55	A	55	GLU	-1	-0.888	-0.949	9.154	0.653	0.653	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.903	12.196	0.154	0.154	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.026	6.700	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.029	-0.020	10.841	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.006	12.624	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.782	0.881	13.158	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.960	9.762	0.623	0.623	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	-0.011	15.562	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.009	17.550	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.011	-0.002	18.732	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.005	0.013	14.788	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.004	11.806	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.008	14.792	0.090	0.090	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.018	14.725	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.005	15.927	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.029	16.590	0.068	0.068	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	0.000	17.966	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.018	19.398	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.012	0.001	22.118	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	-0.002	20.096	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	-0.003	19.546	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.921	20.922	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.040	0.021	17.897	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.077	-0.047	21.339	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.011	21.523	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.013	15.896	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	0.002	16.650	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.019	10.623	0.047	0.047	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.017	-0.012	13.471	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.023	-0.010	12.481	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.024	-0.013	7.461	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.004	8.471	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.011	10.662	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.897	0.952	12.345	-0.333	-0.333	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.010	13.968	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.915	17.907	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.012	19.943	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.846	-0.915	22.721	0.050	0.050	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.005	25.013	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.006	24.615	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.005	-0.006	21.506	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.006	24.855	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.781	0.877	22.334	-0.271	-0.271	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.014	23.968	0.032	0.032	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.003	22.642	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.859	0.909	25.577	-0.225	-0.225	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.042	22.280	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.854	0.916	23.121	-0.329	-0.329	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.011	19.440	0.033	0.033	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.005	20.339	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.891	15.357	-0.495	-0.495	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.031	-0.004	15.572	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.020	19.388	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	-0.003	18.400	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.017	18.697	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.017	0.023	19.699	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.037	17.296	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.001	11.645	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.018	15.208	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.008	8.708	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.002	12.119	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.013	0.015	8.478	0.146	0.146	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.010	8.811	-0.442	-0.442	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.007	-0.022	5.681	0.765	0.765	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.007	8.418	-0.367	-0.367	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.012	10.305	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.024	12.054	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.022	-0.031	12.561	0.200	0.200	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.037	-0.009	11.697	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.009	12.986	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.011	12.969	0.127	0.127	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	0.001	7.240	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.003	13.942	0.107	0.107	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.065	-0.014	11.911	0.048	0.048	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.012	14.095	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.004	0.029	12.730	0.052	0.052	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.687	0.797	13.520	-0.301	-0.301	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.009	15.976	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	0.021	14.569	0.069	0.069	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.007	14.913	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	0.000	10.098	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.002	7.816	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.940	8.623	-0.178	-0.178	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.028	6.922	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.011	-0.012	6.464	-0.610	-0.610	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.007	2.601	-1.059	-0.083	2.816	-1.093	-2.700	0.011
141	A	141	LEU	0	0.054	0.041	2.746	-8.263	-5.139	1.242	-1.314	-3.053	0.001
142	A	142	ASN	0	0.001	-0.008	2.280	-9.731	-4.007	5.562	-4.178	-7.108	0.009
143	A	143	GLY	0	0.032	0.020	1.904	-3.337	-8.147	8.394	-0.173	-3.410	0.026
144	A	144	SER	0	0.018	0.015	2.964	-5.777	-3.021	0.643	-0.871	-2.528	0.003
145	A	145	CYS	0	-0.035	-0.001	2.226	-9.740	-10.214	8.780	-2.579	-5.726	0.013
146	A	146	GLY	0	0.051	0.009	4.691	-0.042	0.092	0.000	-0.023	-0.111	0.000
147	A	147	SER	0	-0.054	-0.025	6.912	-0.220	-0.220	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.017	0.008	8.725	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.026	11.600	0.095	0.095	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.033	13.315	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.049	0.016	17.068	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.016	0.001	20.295	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.778	-0.856	23.521	0.314	0.314	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.016	-0.018	26.776	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.781	-0.897	28.641	0.234	0.234	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.071	-0.017	25.439	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	0.007	20.109	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.036	-0.043	21.675	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.021	-0.001	16.341	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.008	15.285	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.013	6.586	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.031	9.433	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.018	-0.013	1.792	-12.067	-16.079	11.924	-4.171	-3.741	0.041
164	A	163	HIS	0	-0.001	0.001	5.210	-0.494	-0.139	-0.001	-0.017	-0.336	0.000
165	A	165	MET	0	-0.025	-0.006	2.613	-7.454	-4.543	1.471	-1.184	-3.197	-0.005
166	A	166	GLU	-1	-0.817	-0.879	1.826	-23.211	-21.985	10.946	-5.446	-6.726	-0.047
167	A	167	LEU	0	0.011	0.013	4.345	-2.522	-2.181	0.004	-0.078	-0.266	0.000
168	A	168	PRO	0	0.039	0.002	7.323	-0.350	-0.350	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.029	9.653	0.036	0.036	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.038	6.167	0.342	0.342	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.009	6.616	0.377	0.377	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.059	-0.042	2.768	-0.021	1.786	0.798	-0.842	-1.764	0.007
173	A	173	ALA	0	0.042	0.013	6.026	-0.385	-0.385	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	0.001	7.153	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.008	9.366	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.832	11.893	0.578	0.578	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.015	14.356	0.025	0.025	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.864	-0.889	16.458	0.355	0.355	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.000	12.196	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.017	11.680	0.170	0.170	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.002	5.682	-0.090	-0.017	-0.001	-0.001	-0.072	0.000
182	A	182	TYR	0	-0.056	-0.001	11.647	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.080	0.030	12.138	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.007	12.755	0.087	0.087	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	-0.006	7.685	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.018	6.785	0.026	0.026	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.782	2.977	1.613	2.809	0.445	-0.546	-1.095	0.004
188	A	188	ARG	1	0.882	0.936	2.439	-3.369	-1.054	2.237	-1.632	-2.920	0.012
189	A	189	GLN	0	-0.014	0.000	2.671	-7.633	-4.693	0.938	-0.664	-3.213	0.007
190	A	190	THR	0	-0.002	-0.007	4.339	-1.235	-1.095	0.002	-0.025	-0.116	0.000
191	A	191	ALA	0	-0.015	-0.003	7.822	-0.472	-0.472	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.001	5.043	-0.032	0.061	-0.001	-0.003	-0.090	0.000
193	A	193	ALA	0	0.015	-0.007	10.116	-0.355	-0.355	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.007	0.008	12.541	0.150	0.150	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.006	14.213	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.020	17.276	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.797	-0.880	16.799	0.189	0.189	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.041	18.840	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.020	-0.007	20.462	0.017	0.017	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.009	18.828	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.032	23.275	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.038	0.013	26.058	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	0.002	21.292	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.024	25.066	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.009	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	27.132	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.018	25.759	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.003	27.951	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.035	31.274	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.019	29.259	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.003	-0.005	31.075	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	-0.003	32.474	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.021	33.456	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.038	31.924	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.010	34.994	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.868	-0.940	33.150	0.087	0.087	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.961	36.116	-0.081	-0.081	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.061	-0.029	33.190	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	-0.001	34.187	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.010	37.600	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.017	-0.018	39.831	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.949	0.979	42.843	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.010	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.078	0.030	42.518	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.032	-0.011	38.788	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.004	-0.030	41.604	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.024	35.835	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.008	37.371	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.876	38.743	0.058	0.058	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.014	-0.007	31.779	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.001	-0.016	33.629	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	0.010	34.161	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.010	34.350	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.002	30.555	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.007	30.111	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.977	30.386	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.053	-0.044	29.065	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.014	22.738	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	-0.011	24.974	0.012	0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.883	24.009	0.151	0.151	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.031	0.004	26.828	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.012	29.618	0.012	0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.004	31.134	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.021	33.603	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.881	-0.938	31.058	0.182	0.182	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.028	0.008	28.333	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.018	31.977	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.914	35.291	0.128	0.128	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	-0.003	29.364	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.054	-0.031	30.334	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.032	33.548	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.014	34.599	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.018	30.744	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.009	35.496	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.016	38.405	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.034	-0.008	36.022	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.042	36.908	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.008	40.039	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.000	38.993	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.029	39.352	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.079	0.039	35.019	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.008	-0.002	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.941	-0.965	39.370	0.073	0.073	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.043	0.024	34.317	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.045	35.056	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.015	36.131	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.006	36.425	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.005	29.907	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.866	0.924	33.707	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.921	35.817	0.038	0.038	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.000	32.104	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.042	-0.014	29.287	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.056	-0.025	32.680	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.046	35.750	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.022	32.183	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.016	28.920	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.030	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.003	32.606	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.921	0.989	33.536	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.002	29.363	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.028	-0.006	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.009	28.115	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.005	27.357	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	0.006	24.608	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	0.001	25.587	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.021	21.680	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.013	-0.001	25.374	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.781	-0.871	20.118	0.257	0.257	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.823	19.815	0.197	0.197	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.735	-0.857	15.340	0.436	0.436	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.016	19.641	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	0.002	21.786	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.069	0.005	24.321	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.017	24.858	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.716	-0.796	22.114	0.351	0.351	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.031	0.011	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.028	0.020	28.131	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.851	0.927	22.400	-0.333	-0.333	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.039	-0.044	24.410	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.049	-0.016	28.797	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.021	32.098	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.002	0.019	31.973	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.027	-0.022	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.026	-0.003	29.386	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.045	-0.025	26.261	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.843	-0.895	28.191	0.260	0.260	0.000	0.000	0.000	0.000
307	A	514	HOH	0	-0.005	-0.008	7.487	0.073	0.073	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.014	-0.025	1.676	-4.612	-13.799	16.328	-4.518	-2.623	0.031
309	A	524	HOH	0	0.000	-0.004	6.719	0.149	0.149	0.000	0.000	0.000	0.000
310	A	526	HOH	0	-0.023	-0.022	14.442	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.060	-0.047	21.379	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.022	-0.031	13.051	0.011	0.011	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.047	-0.037	10.959	0.003	0.003	0.000	0.000	0.000	0.000
314	A	543	HOH	0	-0.001	-0.009	6.227	-0.437	-0.437	0.000	0.000	0.000	0.000
315	A	544	HOH	0	-0.018	-0.012	20.215	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	546	HOH	0	-0.021	-0.040	23.766	0.010	0.010	0.000	0.000	0.000	0.000
317	A	549	HOH	0	-0.002	-0.008	22.537	0.005	0.005	0.000	0.000	0.000	0.000
318	A	550	HOH	0	-0.062	-0.051	22.663	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	551	HOH	0	-0.012	-0.025	18.301	0.011	0.011	0.000	0.000	0.000	0.000
320	A	552	HOH	0	-0.024	-0.032	11.300	0.027	0.027	0.000	0.000	0.000	0.000
321	A	556	HOH	0	-0.041	-0.040	5.032	-0.295	-0.259	0.000	0.000	-0.036	0.000
322	A	557	HOH	0	0.004	0.002	16.724	0.017	0.017	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.014	-0.020	20.030	0.009	0.009	0.000	0.000	0.000	0.000
324	A	565	HOH	0	-0.016	-0.008	23.453	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	575	HOH	0	-0.005	-0.005	21.087	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	576	HOH	0	-0.026	-0.024	14.484	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	577	HOH	0	-0.009	-0.006	27.788	0.003	0.003	0.000	0.000	0.000	0.000
328	A	583	HOH	0	0.032	0.011	18.961	0.016	0.016	0.000	0.000	0.000	0.000
329	A	585	HOH	0	0.006	0.002	9.800	0.016	0.016	0.000	0.000	0.000	0.000
330	A	587	HOH	0	-0.043	-0.033	21.377	0.008	0.008	0.000	0.000	0.000	0.000
331	A	590	HOH	0	-0.022	-0.026	20.625	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	591	HOH	0	-0.037	-0.030	7.407	0.103	0.103	0.000	0.000	0.000	0.000
333	A	592	HOH	0	0.002	-0.006	11.145	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	593	HOH	0	0.009	0.010	16.468	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	597	HOH	0	-0.033	-0.031	18.350	0.000	0.000	0.000	0.000	0.000	0.000
336	A	598	HOH	0	-0.021	-0.024	2.534	-5.444	-4.065	0.818	-0.855	-1.342	-0.009
337	A	600	HOH	0	-0.008	-0.014	20.056	0.005	0.005	0.000	0.000	0.000	0.000
338	A	603	HOH	0	-0.008	-0.007	24.764	0.003	0.003	0.000	0.000	0.000	0.000
339	A	608	HOH	0	-0.011	-0.012	16.819	0.019	0.019	0.000	0.000	0.000	0.000
340	A	621	HOH	0	-0.029	-0.038	4.916	-0.527	-0.501	0.000	0.000	-0.026	0.000
341	A	624	HOH	0	0.002	-0.004	22.711	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	628	HOH	0	0.052	0.024	21.256	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	640	HOH	0	0.031	0.019	25.065	0.004	0.004	0.000	0.000	0.000	0.000
344	A	655	HOH	0	-0.011	-0.010	19.339	0.008	0.008	0.000	0.000	0.000	0.000
345	A	668	HOH	0	0.043	0.027	2.791	-1.344	0.002	0.492	-0.722	-1.115	-0.009

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Interactive mode: IFIE and PIEDA for fragment #346(A:401:5ZJ)