FMO DATABASE

FMODB ID: Q8QZY

Calculation Name: 7N44-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 06I

PDB ID: 7N44

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	328
LigandResidueName	06I
LigandFragmentNumber	328
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4388295.668756
FMO2-HF: Nuclear repulsion	4264477.052625
FMO2-HF: Total energy	-123818.616131
FMO2-MP2: Total energy	-124165.179594

3D Structure

Snapshot

Ligand structure

06I

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.
-146.564	-95.431	82.818	-35.130	-98.823	-0.036

Interactive mode: IFIE and PIEDA for fragment #328(A:401:06I )

Summations of interaction energy for fragment #328(A:401:06I )

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.
-146.564	-95.431	82.818	-35.13	-98.823	0.036

Interaction energy analysis for fragmet #328(A:401:06I )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.039

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	0.011	0.009	33.967	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.047	-0.022	30.504	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.015	0.001	25.319	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.917	0.943	23.266	-0.119	-0.119	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.932	16.994	-0.263	-0.263	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	0.000	20.172	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.020	17.640	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.010	19.590	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	-0.004	20.232	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.034	-0.003	18.062	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.035	19.722	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.904	21.550	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.013	15.767	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.867	-0.917	17.021	0.581	0.581	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.073	-0.027	17.315	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.012	17.438	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.020	11.091	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.003	11.855	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.007	7.659	0.142	0.142	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.006	7.703	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.016	-0.024	6.772	0.124	0.124	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.007	0.025	6.881	-0.386	-0.386	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.008	7.260	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.010	6.711	0.146	0.146	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.007	2.500	-1.029	-0.060	2.456	-0.942	-2.484	0.010
26	A	26	THR	0	0.023	0.010	2.313	-5.994	-4.895	1.402	-0.878	-1.624	0.011
27	A	27	LEU	0	-0.040	-0.013	2.428	-7.139	-3.918	2.228	-2.013	-3.436	-0.019
28	A	28	ASN	0	-0.016	-0.014	3.922	-1.016	-0.732	0.002	-0.068	-0.218	0.000
29	A	29	GLY	0	0.009	0.000	7.292	0.064	0.064	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.004	10.426	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.024	14.004	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.000	16.858	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.883	20.204	0.400	0.400	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.851	-0.906	21.692	0.344	0.344	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.013	18.127	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.003	12.919	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.014	14.046	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.001	8.612	0.102	0.102	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.029	6.087	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.908	6.760	-1.553	-1.553	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.047	-0.035	2.788	-9.249	-4.927	3.106	-1.560	-5.868	-0.003
42	A	42	VAL	0	0.021	0.003	5.240	-2.217	-1.980	-0.001	-0.016	-0.221	0.000
43	A	43	ILE	0	-0.075	-0.045	6.608	0.118	0.118	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.043	4.347	0.411	0.692	0.004	-0.028	-0.257	0.000
45	A	45	NME	0	0.012	0.030	5.883	-1.583	-1.583	0.000	0.000	0.000	0.000
46	A	46	ACE	0	-0.013	-0.024	4.696	-0.726	-0.909	-0.001	-0.028	0.212	0.000
47	A	47	GLU	-1	-0.928	-0.968	5.236	-0.429	-0.283	-0.001	-0.008	-0.138	0.000
48	A	48	ASP	-1	-0.781	-0.896	7.971	-0.366	-0.366	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.046	-0.032	2.597	-3.977	-0.950	3.872	-1.209	-5.690	0.001
50	A	50	LEU	0	0.048	0.042	4.423	1.079	1.398	0.001	-0.027	-0.293	0.000
51	A	51	ASN	0	-0.093	-0.051	6.677	0.098	0.098	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.032	4.765	-0.398	-0.277	0.000	-0.010	-0.111	0.000
53	A	53	ASN	0	0.015	0.007	8.072	0.143	0.143	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.031	3.540	-1.211	-0.421	0.075	-0.273	-0.592	-0.002
55	A	55	GLU	-1	-0.880	-0.949	10.062	0.343	0.343	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.862	-0.927	13.815	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.104	-0.061	9.027	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.017	12.708	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.030	0.023	14.012	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.806	0.926	11.713	0.542	0.542	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.836	0.931	10.531	0.431	0.431	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.004	16.472	0.039	0.039	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.018	16.718	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.027	0.008	16.804	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.023	13.649	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.004	11.232	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.007	11.392	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.014	11.293	0.103	0.103	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	0.001	12.500	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.014	13.287	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.014	15.015	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.024	15.912	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.014	18.373	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.050	0.034	14.854	0.064	0.064	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.002	16.622	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.888	0.938	18.208	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.034	0.021	15.590	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.086	-0.057	19.067	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.011	20.401	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.020	16.631	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	0.000	17.340	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.027	11.491	0.050	0.050	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.029	14.020	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.014	0.000	13.201	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.040	-0.010	7.721	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.009	8.837	0.167	0.167	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.019	11.384	-0.144	-0.144	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.880	0.932	12.955	-0.435	-0.435	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.012	12.542	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.828	0.917	16.871	-0.289	-0.289	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	-0.003	17.541	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.927	20.588	0.241	0.241	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.014	22.427	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	0.000	22.372	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.014	19.485	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.006	22.425	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.940	20.632	-0.417	-0.417	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.012	22.562	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.059	-0.015	22.252	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.865	0.871	25.220	-0.339	-0.339	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.054	21.705	0.044	0.044	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.837	0.846	22.854	-0.486	-0.486	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.002	18.952	0.068	0.068	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.004	19.692	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.900	15.413	-0.712	-0.712	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.026	16.470	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.018	-0.007	19.813	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.004	18.360	0.038	0.038	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.045	0.017	19.696	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.007	0.004	20.580	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.029	18.137	0.062	0.062	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.014	12.114	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.009	15.938	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.009	9.258	0.101	0.101	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.011	12.604	-0.186	-0.186	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.047	8.590	0.337	0.337	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.010	8.857	-0.625	-0.625	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.017	6.064	0.861	0.861	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.024	-0.020	6.291	-0.201	-0.201	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.019	7.874	-0.165	-0.165	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.014	10.046	-0.146	-0.146	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.027	11.876	0.115	0.115	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.027	11.377	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.003	13.271	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.008	13.195	0.197	0.197	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.008	7.629	-0.142	-0.142	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.016	14.430	0.169	0.169	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.012	12.653	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.018	14.779	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.034	13.186	0.083	0.083	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.704	0.807	14.183	-0.491	-0.491	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.013	16.335	0.048	0.048	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.006	12.665	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.008	12.499	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.005	8.846	0.130	0.130	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	0.004	8.674	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.862	0.935	9.303	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.016	7.524	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.024	6.271	-0.765	-0.765	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.016	2.723	-0.623	0.936	0.986	-0.670	-1.875	0.007
141	A	141	LEU	0	0.059	0.039	2.440	-8.535	-6.575	1.831	-1.245	-2.545	-0.012
142	A	142	ASN	0	0.046	0.008	2.336	-3.623	1.800	3.725	-2.506	-6.642	-0.006
143	A	143	GLY	0	0.023	0.021	2.304	-2.415	-0.991	3.042	-1.397	-3.069	0.016
144	A	144	SER	0	0.015	0.013	2.948	0.080	1.027	0.592	0.793	-2.332	0.004
145	A	145	CYS	0	-0.033	0.005	2.075	-10.022	-13.532	18.512	-5.129	-9.873	0.030
146	A	146	GLY	0	0.046	0.003	4.202	-1.500	-1.234	0.003	-0.061	-0.207	0.000
147	A	147	SER	0	-0.054	-0.021	6.768	-0.908	-0.908	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.002	8.585	0.152	0.152	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.024	11.312	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.031	13.443	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.011	17.178	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.006	20.699	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.799	-0.902	23.744	0.415	0.415	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.034	-0.014	27.267	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.861	-0.921	28.319	0.324	0.324	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.828	-0.808	26.502	0.422	0.422	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	0.003	19.878	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.015	0.016	21.378	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.017	-0.003	16.020	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.025	0.011	15.564	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.022	6.975	-0.271	-0.271	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.041	8.885	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.025	-0.020	1.991	-12.170	-13.848	9.058	-2.988	-4.392	0.029
164	A	164	HIS	0	-0.002	-0.006	5.168	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.009	2.356	-9.669	-2.939	5.394	-3.130	-8.993	0.019
166	A	166	GLU	-1	-0.828	-0.898	2.015	-27.486	-23.515	9.680	-3.860	-9.791	-0.014
167	A	167	LEU	0	-0.012	-0.005	2.423	-9.340	-5.945	2.264	-1.797	-3.862	-0.021
168	A	168	PRO	0	0.025	-0.004	2.877	-2.527	-0.927	2.997	-0.950	-3.648	0.004
169	A	169	THR	0	-0.039	-0.027	5.575	-0.509	-0.401	-0.001	-0.019	-0.088	0.000
170	A	170	GLY	0	0.010	0.014	6.512	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.005	6.687	-0.134	-0.134	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.035	3.304	1.088	1.941	0.022	-0.190	-0.685	0.001
173	A	173	ALA	0	0.032	0.014	5.733	-1.028	-1.028	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.002	6.807	1.388	1.388	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.004	8.953	-0.393	-0.393	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.751	-0.852	12.106	0.966	0.966	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.027	14.038	0.097	0.097	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.947	-0.964	15.919	0.498	0.498	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.001	12.295	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.038	-0.030	11.824	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.003	6.033	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.051	-0.011	12.027	-0.302	-0.302	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.023	11.029	0.083	0.083	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.046	-0.014	9.246	0.060	0.060	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	0.000	5.640	-0.105	-0.105	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.023	5.856	0.233	0.233	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.801	3.234	0.580	1.252	0.382	-0.161	-0.894	0.002
188	A	188	ARG	1	0.922	0.952	3.538	-2.160	-0.671	0.597	-0.512	-1.574	-0.004
189	A	189	GLN	0	-0.002	0.005	2.580	-15.800	-7.341	5.437	-3.916	-9.979	0.005
190	A	190	THR	0	0.000	-0.018	2.747	-1.734	-0.798	0.991	0.953	-2.880	0.000
191	A	191	ALA	0	-0.010	-0.015	2.840	-5.000	-3.967	3.615	-1.444	-3.204	-0.018
192	A	192	GLN	0	0.035	0.020	2.758	-0.328	0.355	0.549	0.178	-1.410	-0.004
193	A	193	ALA	0	-0.011	0.010	4.827	0.072	0.128	-0.001	-0.001	-0.053	0.000
194	A	194	ALA	0	0.071	0.034	8.015	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.010	9.413	0.067	0.067	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.015	12.840	0.016	0.016	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.768	-0.877	15.232	0.353	0.353	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.005	-0.011	16.816	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.032	-0.014	20.237	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.009	19.374	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.025	23.715	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.002	26.669	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.031	0.012	21.898	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.015	25.056	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	26.932	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.023	27.665	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.009	0.003	25.825	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.005	28.264	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.022	31.475	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.026	29.486	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.016	-0.011	30.867	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.038	-0.017	32.385	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	-0.011	33.982	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.030	31.949	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.017	0.002	34.946	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.871	-0.945	32.655	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.957	0.962	35.595	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.006	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.003	33.651	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.010	37.093	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.022	0.010	39.648	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	NME	0	-0.015	0.077	42.295	0.004	0.004	0.000	0.000	0.000	0.000
223	A	222	ACE	0	-0.004	0.326	42.610	0.003	0.003	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.109	-0.370	42.015	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.102	-0.074	42.416	0.004	0.004	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.054	-0.045	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	THR	0	0.012	0.003	40.741	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.069	0.036	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.014	-0.014	36.088	0.008	0.008	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.822	-0.888	36.441	0.068	0.068	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.046	0.018	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.036	0.004	32.244	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.020	-0.002	31.654	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.016	-0.011	32.364	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.005	-0.001	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.005	-0.011	27.526	0.002	0.002	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.892	0.970	27.285	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.007	-0.007	27.483	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.031	-0.005	22.328	0.007	0.007	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.026	0.008	23.509	0.011	0.011	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.850	-0.897	22.783	0.286	0.286	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.017	-0.005	25.425	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.003	0.008	28.666	0.015	0.015	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.020	-0.011	30.220	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.003	-0.031	32.926	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.860	-0.924	32.085	0.202	0.202	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.008	0.010	27.424	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.037	-0.021	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.830	-0.906	35.952	0.154	0.154	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.060	-0.027	30.227	0.003	0.003	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.036	-0.015	30.942	0.003	0.003	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.019	0.022	34.314	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.000	-0.010	35.603	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.049	0.030	31.398	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.061	-0.030	36.130	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.011	-0.012	38.779	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.014	0.005	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.039	-0.047	37.004	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.007	0.016	40.213	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.021	0.004	38.837	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.066	0.059	39.943	0.009	0.009	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.068	0.028	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.013	-0.011	37.574	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.796	-0.887	39.752	0.077	0.077	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.022	0.012	34.439	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.073	-0.040	35.039	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.005	0.010	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	267	SER	0	0.016	-0.008	36.403	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.026	-0.007	29.720	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.868	0.930	33.368	-0.069	-0.069	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.840	-0.924	35.432	0.038	0.038	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.011	0.001	31.730	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.057	-0.024	28.821	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.139	-0.074	32.087	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.084	-0.040	35.119	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.002	0.017	31.510	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.006	-0.004	28.657	0.005	0.005	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.041	-0.027	32.338	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.013	0.008	31.933	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.838	0.937	32.566	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	280	THR	0	0.011	-0.001	28.950	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.031	-0.005	29.120	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.014	-0.010	27.843	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.029	-0.005	26.981	0.005	0.005	0.000	0.000	0.000	0.000
285	A	284	SER	0	-0.019	0.004	24.118	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.019	-0.009	25.179	0.004	0.004	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.023	-0.013	21.147	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.006	-0.001	25.094	0.012	0.012	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.771	-0.866	20.538	0.216	0.216	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.731	-0.811	19.943	0.264	0.264	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.787	-0.876	15.754	0.526	0.526	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.045	-0.020	20.075	0.036	0.036	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.017	-0.012	22.684	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.044	-0.003	25.059	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	294	PHE	0	-0.001	0.009	25.558	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.727	-0.830	22.611	0.398	0.398	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.011	-0.001	25.942	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.015	0.007	28.690	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.834	0.912	22.536	-0.398	-0.398	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.023	-0.027	24.526	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.096	-0.041	29.148	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	301	SER	-1	-0.957	-0.953	32.524	0.159	0.159	0.000	0.000	0.000	0.000
303	A	508	HOH	0	-0.062	-0.056	12.037	0.000	0.000	0.000	0.000	0.000	0.000
304	A	514	HOH	0	-0.007	-0.024	11.540	0.055	0.055	0.000	0.000	0.000	0.000
305	A	533	HOH	0	-0.009	-0.009	21.098	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	537	HOH	0	-0.033	-0.029	24.828	0.000	0.000	0.000	0.000	0.000	0.000
307	A	538	HOH	0	-0.017	-0.017	3.726	-0.012	0.076	0.000	-0.016	-0.073	0.000
308	A	541	HOH	0	0.024	0.004	18.015	0.034	0.034	0.000	0.000	0.000	0.000
309	A	547	HOH	0	-0.046	-0.034	10.706	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	548	HOH	0	-0.023	-0.044	24.116	0.011	0.011	0.000	0.000	0.000	0.000
311	A	554	HOH	0	0.028	0.008	10.032	0.044	0.044	0.000	0.000	0.000	0.000
312	A	559	HOH	0	-0.019	-0.023	22.576	0.001	0.001	0.000	0.000	0.000	0.000
313	A	562	HOH	0	0.000	-0.005	16.198	0.000	0.000	0.000	0.000	0.000	0.000
314	A	570	HOH	0	-0.034	-0.033	6.612	-0.098	-0.098	0.000	0.000	0.000	0.000
315	A	571	HOH	0	-0.022	-0.029	10.032	0.180	0.180	0.000	0.000	0.000	0.000
316	A	573	HOH	0	-0.021	-0.019	7.605	-0.072	-0.072	0.000	0.000	0.000	0.000
317	A	574	HOH	0	-0.038	-0.043	13.513	0.018	0.018	0.000	0.000	0.000	0.000
318	A	576	HOH	0	-0.015	-0.028	26.347	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	580	HOH	0	0.000	-0.009	24.397	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	581	HOH	0	-0.046	-0.045	5.386	-0.282	-0.246	0.000	-0.002	-0.034	0.000
321	A	583	HOH	0	-0.024	-0.019	22.778	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	591	HOH	0	0.000	-0.006	11.213	0.043	0.043	0.000	0.000	0.000	0.000
323	A	601	HOH	0	-0.044	-0.036	43.864	0.000	0.000	0.000	0.000	0.000	0.000
324	A	602	HOH	0	0.008	-0.009	8.244	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	607	HOH	0	0.030	0.015	26.863	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	612	HOH	0	-0.011	-0.014	21.550	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	616	HOH	0	-0.002	-0.005	22.289	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #328(A:401:06I )