FMO DATABASE

FMODB ID: Q11KY

Calculation Name: 7RMB-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5Z7

PDB ID: 7RMB

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	344
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4553442.938858
FMO2-HF: Nuclear repulsion	4424512.763031
FMO2-HF: Total energy	-128930.175827
FMO2-MP2: Total energy	-129284.887857

3D Structure

Snapshot

Ligand structure

5Z7

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.
-119.963	-103.726	89.562	-31.960	-73.838	-0.057

Interactive mode: IFIE and PIEDA for fragment #344(A:401:5Z7)

Summations of interaction energy for fragment #344(A:401:5Z7)

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.
-119.963	-103.726	89.562	-31.96	-73.838	0.057

Interaction energy analysis for fragmet #344(A:401:5Z7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.063

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	-0.009	0.001	33.889	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.036	-0.020	30.816	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.011	25.093	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.901	0.940	23.263	-0.237	-0.237	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.847	0.922	17.712	-0.317	-0.317	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	0.003	20.017	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.015	17.355	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.007	19.086	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.009	19.786	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.021	17.848	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.025	19.699	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.830	0.882	21.891	-0.279	-0.279	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.021	15.944	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.813	-0.867	17.455	0.549	0.549	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.024	18.525	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.016	18.187	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.009	11.897	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	14.382	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.006	11.308	0.249	0.249	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.020	10.659	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.017	10.139	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.021	9.707	0.209	0.209	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.015	10.031	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.014	9.443	0.275	0.275	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.019	0.010	4.867	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.014	0.007	6.843	0.293	0.293	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.010	4.261	0.114	0.371	0.000	-0.018	-0.238	0.000
28	A	28	ASN	0	-0.023	-0.015	6.843	-0.689	-0.689	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.001	9.538	-0.229	-0.229	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	0.002	12.389	0.090	0.090	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.040	-0.028	15.361	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.002	18.631	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.791	-0.891	21.560	0.200	0.200	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.843	-0.899	23.678	0.139	0.139	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.006	18.580	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.003	-0.006	14.491	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.004	14.473	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.002	9.547	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.030	6.088	0.114	0.114	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.870	0.910	6.728	-1.948	-1.860	-0.001	-0.002	-0.085	0.000
41	A	41	HIS	0	-0.044	-0.043	2.659	-6.418	-1.265	4.891	-2.099	-7.945	-0.003
42	A	42	VAL	0	0.018	0.010	3.910	-2.811	-2.324	0.004	-0.058	-0.433	0.000
43	A	43	ILE	0	-0.081	-0.042	6.416	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.068	-0.021	2.943	-0.288	0.037	1.878	-0.526	-1.677	0.004
45	A	45	THR	0	-0.017	-0.028	5.148	-1.288	-1.206	-0.001	-0.006	-0.075	0.000
46	A	46	SER	0	0.031	-0.015	5.342	-0.398	-0.398	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.971	7.240	-0.780	-0.780	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.827	-0.887	6.090	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.005	2.187	-2.344	-0.895	4.307	-1.454	-4.303	0.007
50	A	50	LEU	0	0.028	0.025	3.956	1.812	1.875	0.167	0.585	-0.815	-0.005
51	A	51	ASN	0	-0.065	-0.043	6.655	0.212	0.248	-0.001	-0.001	-0.034	0.000
52	A	52	PRO	0	0.043	0.048	3.543	-1.061	-0.439	0.143	-0.144	-0.622	-0.002
53	A	53	ASN	0	-0.002	-0.002	6.624	0.092	0.112	-0.001	-0.001	-0.018	0.000
54	A	54	TYR	0	0.025	-0.030	3.457	-1.511	-0.588	0.791	-0.506	-1.209	-0.005
55	A	55	GLU	-1	-0.869	-0.939	9.386	0.344	0.344	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.839	-0.907	12.859	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.032	7.379	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.011	-0.010	11.439	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.022	-0.007	13.227	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.830	0.915	14.062	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.962	9.789	0.678	0.678	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.021	15.926	0.067	0.067	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	0.000	17.527	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.025	0.011	18.803	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	0.006	14.742	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.001	11.800	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.009	14.767	0.075	0.075	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.018	14.739	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.015	-0.004	15.967	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.028	16.634	0.076	0.076	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.000	17.928	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.028	19.213	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.006	21.918	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	0.006	19.936	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.009	19.464	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.887	0.935	20.880	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.035	0.017	17.840	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.036	21.281	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.007	21.603	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.874	0.942	16.181	0.041	0.041	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	-0.001	17.314	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.006	0.015	11.173	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.039	-0.010	14.381	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.007	13.362	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.010	8.023	0.092	0.092	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.008	9.315	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.014	11.170	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.969	13.150	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.019	13.935	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.923	17.803	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.015	19.805	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.934	22.578	0.066	0.066	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.028	0.000	24.873	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.008	24.523	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.017	21.525	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.010	24.873	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.944	22.935	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.010	23.950	0.032	0.032	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.002	22.536	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.872	0.916	25.503	-0.214	-0.214	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.045	22.201	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.924	23.098	-0.292	-0.292	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	0.005	19.399	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.002	20.233	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.890	15.068	-0.386	-0.386	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.026	-0.004	15.541	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.062	0.035	19.373	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.004	18.346	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.016	18.634	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.009	0.021	19.683	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.003	-0.020	17.243	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	0.004	11.581	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.036	0.025	15.219	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.006	8.687	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	-0.001	12.099	-0.076	-0.076	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.012	8.494	0.145	0.145	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.010	8.764	-0.414	-0.414	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.004	-0.014	5.718	0.741	0.741	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.020	-0.004	8.397	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.018	0.012	10.317	-0.272	-0.272	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.091	-0.040	12.094	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.029	12.646	0.191	0.191	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.031	-0.006	11.637	-0.137	-0.137	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.009	12.987	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.010	12.915	0.123	0.123	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	0.005	7.189	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.008	0.005	13.829	0.106	0.106	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.059	-0.011	11.872	0.055	0.055	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.013	14.086	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.028	12.702	0.046	0.046	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.827	13.479	-0.268	-0.268	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.019	0.019	15.945	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.008	0.020	14.546	0.059	0.059	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.008	14.902	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.004	10.114	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.022	0.007	7.798	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.947	0.973	8.558	0.037	0.037	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.045	0.038	6.914	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	-0.011	6.411	-0.590	-0.590	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.007	2.606	-1.051	-0.051	2.727	-1.069	-2.658	0.011
141	A	141	LEU	0	0.051	0.039	2.729	-8.388	-5.294	1.221	-1.291	-3.023	0.000
142	A	142	ASN	0	0.004	-0.008	2.250	-8.011	-2.737	5.693	-4.062	-6.905	0.012
143	A	143	GLY	0	0.015	0.012	1.882	-3.022	-8.753	9.222	-0.120	-3.372	0.026
144	A	144	SER	0	0.029	0.017	3.058	-5.878	-3.224	0.580	-0.805	-2.428	0.002
145	A	145	CYS	0	-0.035	0.004	2.287	-9.605	-9.664	8.195	-2.422	-5.715	0.012
146	A	146	GLY	0	0.053	0.009	4.704	0.094	0.226	0.000	-0.020	-0.112	0.000
147	A	147	SER	0	-0.048	-0.021	6.924	-0.185	-0.185	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.013	0.005	8.714	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.024	11.539	0.100	0.100	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.033	13.260	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.003	17.024	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.008	20.240	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.913	23.427	0.239	0.239	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.005	-0.007	26.681	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.771	-0.874	28.593	0.227	0.227	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.075	-0.029	25.343	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.008	20.071	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.024	21.647	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.030	0.004	16.317	0.035	0.035	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.011	15.217	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.003	0.020	6.561	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.034	9.434	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.027	-0.016	1.804	-11.760	-15.573	11.767	-4.141	-3.812	0.040
164	A	163	HIS	0	0.005	0.006	4.885	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.011	-0.005	2.458	-8.718	-5.256	1.822	-1.527	-3.756	-0.012
166	A	166	GLU	-1	-0.835	-0.884	1.828	-23.336	-21.879	10.884	-5.457	-6.883	-0.049
167	A	167	LEU	0	0.010	0.012	4.337	-2.307	-1.975	0.004	-0.082	-0.255	0.000
168	A	168	PRO	0	0.038	0.003	7.282	-0.317	-0.317	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.029	9.590	0.074	0.074	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.038	0.036	6.239	0.352	0.352	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.002	6.583	0.318	0.318	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.034	2.719	0.137	1.871	1.013	-0.861	-1.886	0.008
173	A	173	ALA	0	0.045	0.017	5.985	-0.360	-0.360	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.005	7.138	-0.174	-0.174	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.003	9.054	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.828	11.607	0.480	0.480	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.003	-0.015	14.072	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.873	-0.897	16.360	0.289	0.289	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	-0.004	12.351	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.028	11.874	0.121	0.121	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.014	5.381	-0.075	0.009	-0.001	-0.002	-0.081	0.000
182	A	182	TYR	0	-0.058	-0.002	11.340	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.080	0.027	12.034	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.079	-0.032	12.655	0.058	0.058	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.019	7.664	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.016	0.005	6.771	0.048	0.048	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.694	-0.789	2.947	1.681	2.174	1.263	-0.428	-1.328	0.002
188	A	188	ARG	1	0.904	0.928	2.942	-1.232	-1.422	4.224	-0.620	-3.414	-0.008
189	A	189	GLN	0	-0.009	0.012	2.801	-5.491	-2.856	3.276	0.479	-6.390	-0.003
190	A	190	THR	0	-0.022	-0.020	4.687	-1.671	-1.472	0.007	-0.015	-0.191	0.000
191	A	191	ALA	0	-0.008	-0.003	7.283	-0.396	-0.396	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.003	5.126	-0.030	0.059	-0.001	-0.001	-0.087	0.000
193	A	193	ALA	0	0.016	-0.002	10.041	-0.314	-0.314	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.006	0.008	12.724	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.007	14.440	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.009	17.211	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.846	-0.924	16.312	0.141	0.141	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.035	18.835	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.022	-0.010	20.545	0.018	0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.014	18.745	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.032	23.208	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.039	0.012	26.008	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.000	0.003	21.249	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.021	25.003	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.009	26.689	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.011	-0.012	25.773	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.001	27.930	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.034	31.222	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.016	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.000	-0.003	31.006	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.012	32.401	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	0.004	33.453	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.041	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.009	34.931	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.860	-0.936	33.107	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.928	0.932	36.092	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.069	-0.039	33.184	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.009	34.133	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.005	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.005	39.753	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.927	0.950	42.744	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.010	43.168	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.026	0.004	42.490	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.045	-0.012	38.606	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.003	-0.043	41.659	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.015	35.346	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.010	37.315	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.876	38.778	0.047	0.047	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.005	-0.005	31.693	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	0.000	33.647	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.011	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.014	-0.009	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.005	30.508	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.050	0.020	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.891	0.964	30.330	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.060	-0.046	29.000	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.014	22.669	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.010	24.920	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.857	-0.879	23.990	0.117	0.117	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.028	0.007	26.800	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	-0.009	29.597	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	0.002	31.192	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.030	33.621	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.891	-0.943	30.997	0.155	0.155	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.028	0.007	28.313	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.012	31.916	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.909	35.235	0.110	0.110	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	-0.002	29.382	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.051	-0.029	30.290	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.026	33.514	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.021	34.619	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.015	30.678	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.026	35.426	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.014	38.268	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.013	35.980	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.040	36.793	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.012	0.009	39.960	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.002	38.869	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.062	39.353	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.026	35.025	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.004	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.900	39.416	0.067	0.067	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.003	34.155	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.032	34.978	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.017	36.055	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.013	36.330	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	0.003	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.915	33.659	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.844	-0.914	35.760	0.035	0.035	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.008	32.043	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.045	-0.015	29.187	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.055	-0.022	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.064	-0.032	35.654	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.026	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.021	28.642	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.026	33.199	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.021	0.008	32.605	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.909	0.981	33.576	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.001	29.328	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.005	29.540	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.009	28.026	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.005	27.293	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	0.005	24.521	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	-0.002	25.520	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.019	21.666	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.009	0.003	25.327	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.761	-0.862	20.240	0.251	0.251	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.815	19.763	0.179	0.179	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.771	-0.866	15.324	0.424	0.424	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.019	19.594	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.024	-0.016	21.875	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.002	24.276	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.019	25.061	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.703	-0.796	21.862	0.335	0.335	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.040	0.014	25.226	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.029	0.022	28.064	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.860	0.930	22.427	-0.319	-0.319	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.051	-0.041	24.379	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.058	-0.019	28.819	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.046	-0.022	32.107	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.017	32.019	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.025	-0.016	29.586	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.046	-0.011	29.435	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.019	-0.020	26.817	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.829	-0.884	29.462	0.239	0.239	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.004	-0.008	7.493	0.077	0.077	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.022	-0.021	20.658	0.008	0.008	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.016	-0.020	22.356	0.003	0.003	0.000	0.000	0.000	0.000
310	A	519	HOH	0	0.007	-0.006	1.694	-7.178	-14.980	14.802	-4.313	-2.687	0.033
311	A	520	HOH	0	-0.021	-0.014	20.345	0.001	0.001	0.000	0.000	0.000	0.000
312	A	522	HOH	0	0.001	-0.004	6.620	0.154	0.154	0.000	0.000	0.000	0.000
313	A	523	HOH	0	-0.009	-0.012	38.934	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	526	HOH	0	-0.043	-0.042	6.000	-0.208	-0.208	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.041	-0.050	12.989	0.021	0.021	0.000	0.000	0.000	0.000
316	A	531	HOH	0	0.002	-0.005	6.222	-0.484	-0.484	0.000	0.000	0.000	0.000
317	A	533	HOH	0	-0.029	-0.036	19.954	0.010	0.010	0.000	0.000	0.000	0.000
318	A	536	HOH	0	-0.061	-0.046	21.327	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	539	HOH	0	-0.022	-0.019	14.407	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	540	HOH	0	-0.008	-0.023	18.284	0.010	0.010	0.000	0.000	0.000	0.000
321	A	541	HOH	0	-0.027	-0.034	11.252	0.023	0.023	0.000	0.000	0.000	0.000
322	A	546	HOH	0	-0.023	-0.042	23.745	0.010	0.010	0.000	0.000	0.000	0.000
323	A	547	HOH	0	-0.062	-0.052	22.628	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	548	HOH	0	-0.037	-0.031	7.378	0.092	0.092	0.000	0.000	0.000	0.000
325	A	549	HOH	0	0.001	-0.005	12.569	0.042	0.042	0.000	0.000	0.000	0.000
326	A	552	HOH	0	-0.007	-0.020	2.728	-5.541	-3.879	0.687	-0.969	-1.379	-0.013
327	A	553	HOH	0	-0.040	-0.031	21.334	0.005	0.005	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.005	-0.003	27.701	0.003	0.003	0.000	0.000	0.000	0.000
329	A	560	HOH	0	-0.027	-0.028	18.047	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	566	HOH	0	-0.013	-0.008	23.435	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	568	HOH	0	-0.006	-0.006	24.694	0.002	0.002	0.000	0.000	0.000	0.000
332	A	570	HOH	0	-0.017	-0.015	22.265	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	571	HOH	0	0.001	-0.003	13.840	0.009	0.009	0.000	0.000	0.000	0.000
334	A	575	HOH	0	0.037	0.014	18.889	0.012	0.012	0.000	0.000	0.000	0.000
335	A	576	HOH	0	-0.004	-0.013	20.053	0.001	0.001	0.000	0.000	0.000	0.000
336	A	580	HOH	0	-0.008	-0.007	16.929	0.017	0.017	0.000	0.000	0.000	0.000
337	A	581	HOH	0	-0.030	-0.039	5.547	-0.437	-0.411	0.000	-0.004	-0.022	0.000
338	A	583	HOH	0	0.000	-0.005	20.332	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	590	HOH	0	-0.011	-0.007	21.082	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	592	HOH	0	-0.017	-0.014	16.632	0.016	0.016	0.000	0.000	0.000	0.000
341	A	596	HOH	0	0.002	-0.004	22.662	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	613	HOH	0	0.052	0.025	21.204	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	617	HOH	0	-0.012	-0.010	19.085	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #344(A:401:5Z7)