FMO DATABASE

FMODB ID: 82JLY

Calculation Name: 7S3S-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(3-chlorophenyl)-n-(isoquinolin-4-yl)acetamide

ligand 3-letter code: 860

PDB ID: 7S3S

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4492786.629033
FMO2-HF: Nuclear repulsion	4366916.552427
FMO2-HF: Total energy	-125870.076606
FMO2-MP2: Total energy	-126223.186662

3D Structure

Snapshot

Ligand structure

860

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.
-91.058	-62.609	47.224	-18.171	-57.505	-0.049

Interactive mode: IFIE and PIEDA for fragment #340(A:401:860 )

Summations of interaction energy for fragment #340(A:401:860 )

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.
-91.058	-62.609	47.224	-18.171	-57.505	0.049

Interaction energy analysis for fragmet #340(A:401:860 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.037

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	-0.010	0.000	34.362	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.028	-0.010	30.976	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	0.000	25.364	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.910	0.953	23.044	0.036	0.036	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.799	0.893	17.345	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.008	0.011	20.100	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.039	0.027	17.721	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.006	19.588	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	20.287	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.008	18.389	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.032	20.294	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.820	0.885	22.750	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.013	16.501	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.870	-0.915	18.297	0.115	0.115	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.027	19.361	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.013	-0.003	18.724	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.010	12.637	0.066	0.066	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.009	15.481	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.031	-0.010	13.786	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.018	12.226	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.026	-0.003	11.910	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.002	12.274	0.193	0.193	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.010	12.553	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.019	10.758	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.001	6.847	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.019	8.939	0.438	0.438	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.020	5.824	-0.472	-0.472	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.023	-0.010	8.101	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.002	10.819	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.005	13.466	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.023	15.870	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.000	19.484	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.882	22.070	0.332	0.332	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.838	-0.899	24.443	0.234	0.234	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.002	18.670	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.001	15.491	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.013	14.145	0.035	0.035	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.004	10.499	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.022	5.705	0.022	0.105	-0.001	-0.001	-0.082	0.000
40	A	40	ARG	1	0.867	0.909	6.937	-2.723	-2.723	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.033	-0.027	2.950	-7.006	-4.444	1.825	-1.089	-3.298	-0.011
42	A	42	VAL	0	0.014	0.007	5.939	-0.865	-0.830	-0.001	0.000	-0.034	0.000
43	A	43	ILE	0	-0.054	-0.026	8.227	-0.225	-0.225	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.026	6.734	0.118	0.118	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.023	8.799	-0.505	-0.505	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.021	7.075	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.954	-0.971	7.987	-0.389	-0.389	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.764	-0.849	9.641	0.089	0.089	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.013	0.008	2.811	-2.221	-1.157	3.280	-0.815	-3.530	0.007
50	A	50	LEU	0	0.010	0.018	5.304	0.298	0.298	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.089	-0.043	7.291	0.195	0.195	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.039	6.169	-0.178	-0.178	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.010	9.358	0.168	0.168	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.020	4.696	-0.428	-0.290	0.000	-0.015	-0.123	0.000
55	A	55	GLU	-1	-0.880	-0.943	11.365	0.856	0.856	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.817	-0.895	15.000	0.222	0.222	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.038	10.749	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.036	-0.025	13.641	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.021	15.150	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.760	0.868	17.153	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.857	0.951	13.787	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.059	0.020	18.511	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.024	20.233	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.003	-0.006	20.993	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.018	18.044	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	-0.002	13.834	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.037	-0.026	16.593	0.024	0.024	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.024	16.657	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.015	-0.007	17.865	0.038	0.038	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.040	0.015	18.769	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.008	20.299	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.063	-0.042	21.944	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.015	0.017	24.194	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.015	22.592	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.007	21.015	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.931	0.973	22.711	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.010	19.045	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.040	22.424	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.009	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.023	17.043	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.005	17.379	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.018	11.775	0.088	0.088	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.025	-0.003	13.842	-0.109	-0.109	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.022	12.295	0.081	0.081	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.003	0.004	6.918	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	-0.002	7.919	0.264	0.264	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.022	10.522	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.954	12.667	-0.681	-0.681	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.010	14.770	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.815	0.912	18.130	-0.255	-0.255	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	-0.002	20.832	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.853	-0.940	23.578	0.081	0.081	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.068	-0.026	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.005	25.603	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.034	-0.023	22.114	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.002	25.705	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.888	0.941	24.861	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.017	24.306	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	-0.002	23.060	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.859	0.913	26.001	-0.248	-0.248	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.043	22.257	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.842	0.901	23.149	-0.478	-0.478	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.009	18.685	0.045	0.045	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.009	19.898	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.899	13.905	-1.327	-1.327	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.004	16.424	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.001	19.297	0.135	0.135	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.004	19.203	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.010	19.443	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.009	0.018	20.430	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.029	18.015	0.083	0.083	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.010	12.306	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.019	15.762	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.009	9.283	0.137	0.137	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.011	12.755	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.037	8.486	0.202	0.202	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.008	9.346	-0.287	-0.287	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.000	-0.019	6.260	0.116	0.116	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.016	10.761	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.024	12.392	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.008	14.131	0.062	0.062	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.019	13.816	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.013	11.337	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.008	13.054	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.014	13.068	0.126	0.126	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.014	7.446	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.002	14.325	0.151	0.151	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	0.006	12.623	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.017	14.684	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.006	0.037	13.417	0.141	0.141	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.698	0.817	14.029	-0.794	-0.794	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.012	16.657	0.118	0.118	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.068	-0.007	15.376	0.127	0.127	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.023	0.003	14.314	0.188	0.188	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.015	0.011	10.990	0.276	0.276	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.004	8.628	-0.369	-0.369	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.933	9.027	-0.343	-0.343	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.013	7.215	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.010	6.184	-0.932	-0.932	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	0.010	2.430	-0.323	1.276	1.237	-0.829	-2.008	0.006
141	A	141	LEU	0	0.042	0.031	2.597	-11.900	-8.669	3.432	-2.329	-4.333	-0.008
142	A	142	ASN	0	0.048	0.022	2.582	-9.874	-3.486	4.839	-2.743	-8.485	0.010
143	A	143	GLY	0	0.023	0.017	3.592	0.078	-0.283	0.175	1.170	-0.984	0.006
144	A	144	SER	0	0.006	0.009	3.516	0.445	1.355	0.051	-0.266	-0.695	0.002
145	A	145	CYS	0	-0.039	-0.008	2.946	-0.641	1.200	1.305	-0.677	-2.469	0.004
146	A	146	GLY	0	0.059	0.017	4.922	-0.753	-0.683	-0.001	-0.007	-0.062	0.000
147	A	147	SER	0	-0.053	-0.024	7.519	-0.385	-0.385	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.006	9.315	0.415	0.415	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.026	12.022	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.034	13.862	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.003	17.626	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	0.002	21.012	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.795	-0.885	24.218	0.428	0.428	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.005	-0.010	27.552	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.763	-0.883	28.973	0.244	0.244	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	0.008	25.461	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.011	20.561	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.044	21.879	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.000	16.682	0.035	0.035	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.008	15.821	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.013	7.194	-0.123	-0.123	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.037	9.202	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.005	-0.014	1.981	-12.996	-15.260	9.489	-3.116	-4.109	0.034
164	A	164	HIS	0	-0.020	-0.011	3.538	-1.435	-0.757	0.109	-0.123	-0.663	0.001
165	A	165	MET	0	-0.011	-0.012	2.298	-10.578	-5.602	8.679	-4.096	-9.559	0.008
166	A	166	GLU	-1	-0.836	-0.910	2.076	-27.899	-24.119	8.756	-2.509	-10.028	-0.011
167	A	167	LEU	0	-0.019	-0.004	4.122	-0.318	0.241	0.009	-0.116	-0.452	0.001
168	A	168	PRO	0	0.013	-0.009	6.038	-1.179	-1.179	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.024	8.474	-0.447	-0.447	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.019	6.301	-0.368	-0.368	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.051	-0.009	6.702	-0.634	-0.634	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.026	3.164	2.012	3.157	0.047	-0.316	-0.876	0.001
173	A	173	ALA	0	0.038	0.015	6.430	-1.399	-1.399	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.001	6.617	1.512	1.512	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.003	7.741	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.755	-0.849	10.293	1.283	1.283	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.020	12.642	0.126	0.126	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.950	14.874	0.689	0.689	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.006	10.950	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.037	10.683	0.178	0.178	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.063	0.010	4.273	-0.267	-0.033	0.004	-0.039	-0.199	0.000
182	A	182	TYR	0	-0.067	-0.019	10.428	-0.504	-0.504	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.014	11.545	0.322	0.322	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.027	12.555	0.043	0.043	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.001	0.004	7.369	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.013	6.331	-0.233	-0.233	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.685	-0.784	2.769	3.301	3.247	2.856	-0.995	-1.808	0.005
188	A	188	ARG	1	0.890	0.928	3.207	-1.647	-1.912	0.207	1.317	-1.258	-0.005
189	A	189	GLN	0	-0.003	0.002	2.541	-2.814	-0.741	0.871	-0.838	-2.106	-0.001
190	A	190	THR	0	-0.005	-0.013	3.234	0.177	0.043	0.051	0.336	-0.253	0.000
191	A	191	ALA	0	-0.015	-0.003	6.215	0.440	0.440	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.007	4.887	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.002	9.611	0.063	0.063	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	0.010	12.813	0.119	0.119	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	-0.006	14.077	-0.183	-0.183	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.006	17.725	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.792	-0.870	16.145	0.786	0.786	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.033	19.234	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.006	20.846	0.025	0.025	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.004	19.460	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.027	23.790	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.007	26.723	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.006	21.850	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.019	25.183	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.011	26.981	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	27.623	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.014	25.989	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.004	28.253	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.026	31.482	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.019	29.480	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	-0.005	31.056	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.041	-0.006	32.530	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	-0.012	33.845	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.033	32.124	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.008	0.003	35.060	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.878	-0.957	33.063	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.961	0.966	36.014	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.009	33.207	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	0.000	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.004	37.462	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.003	39.915	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.939	0.980	41.960	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.068	-0.039	42.900	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.042	-0.008	42.894	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.016	38.965	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.024	-0.037	42.113	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.022	36.271	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.003	37.948	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.850	-0.894	38.971	0.152	0.152	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.016	-0.006	32.095	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	0.006	34.111	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.003	34.312	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.007	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.007	30.800	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.003	30.177	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.980	30.503	-0.166	-0.166	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.056	-0.044	28.934	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.005	24.658	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	-0.014	25.130	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.870	-0.888	24.457	0.524	0.524	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	0.009	27.245	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.018	30.414	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.009	-0.031	32.054	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.018	34.448	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.802	-0.886	32.856	0.324	0.324	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.005	-0.001	29.318	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.001	32.766	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.908	36.063	0.221	0.221	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	-0.003	30.169	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.020	30.947	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.050	0.038	34.358	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.031	-0.027	35.624	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.016	31.419	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.026	36.159	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.014	39.023	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.010	36.748	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.039	37.151	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.017	40.370	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.006	39.164	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.052	39.982	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.026	35.762	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.011	0.001	37.723	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.885	39.898	0.115	0.115	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	0.002	34.649	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.031	35.274	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.013	36.354	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.011	36.642	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.004	30.023	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.913	33.702	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.830	-0.912	35.849	0.087	0.087	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.003	32.027	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.015	29.307	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.016	32.507	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.070	-0.037	35.539	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	0.020	32.001	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.004	29.203	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.046	-0.029	32.884	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.009	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.962	32.964	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.010	-0.023	29.206	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.010	0.006	29.417	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.011	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.003	27.287	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	0.007	24.431	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	-0.001	25.568	0.014	0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.017	21.688	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.018	0.006	25.269	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.877	20.282	0.179	0.179	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.822	19.936	0.420	0.420	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.737	-0.828	15.343	0.482	0.482	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	-0.006	19.992	0.010	0.010	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	0.008	22.531	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.001	24.982	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.011	26.875	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.824	22.651	0.372	0.372	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.012	25.957	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.028	28.636	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.842	0.938	22.783	-0.335	-0.335	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.013	-0.034	24.792	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.040	29.052	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.048	32.419	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.011	31.879	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.041	-0.018	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.009	29.948	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.055	-0.037	26.267	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.827	-0.894	29.196	0.164	0.164	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.024	-0.029	14.157	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.022	-0.023	15.335	0.027	0.027	0.000	0.000	0.000	0.000
309	A	505	HOH	0	-0.006	-0.008	6.943	0.168	0.168	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.003	-0.021	12.198	0.068	0.068	0.000	0.000	0.000	0.000
311	A	513	HOH	0	-0.027	-0.025	31.681	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	514	HOH	0	-0.019	-0.036	24.148	0.008	0.008	0.000	0.000	0.000	0.000
313	A	518	HOH	0	-0.055	-0.044	38.402	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	520	HOH	0	-0.004	-0.010	13.207	0.032	0.032	0.000	0.000	0.000	0.000
315	A	521	HOH	0	0.018	-0.003	17.427	0.029	0.029	0.000	0.000	0.000	0.000
316	A	524	HOH	0	-0.023	-0.030	10.699	0.249	0.249	0.000	0.000	0.000	0.000
317	A	525	HOH	0	-0.022	-0.029	4.552	-0.300	-0.139	0.005	-0.075	-0.091	0.000
318	A	526	HOH	0	-0.009	-0.002	21.440	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	527	HOH	0	-0.018	-0.018	8.555	0.111	0.111	0.000	0.000	0.000	0.000
320	A	528	HOH	0	-0.020	-0.021	23.034	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	530	HOH	0	-0.023	-0.023	14.292	-0.087	-0.087	0.000	0.000	0.000	0.000
322	A	533	HOH	0	-0.009	-0.002	21.420	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	535	HOH	0	-0.030	-0.030	15.135	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	536	HOH	0	-0.003	-0.003	28.331	0.000	0.000	0.000	0.000	0.000	0.000
325	A	539	HOH	0	-0.002	-0.009	38.226	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	540	HOH	0	-0.064	-0.052	23.337	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	542	HOH	0	-0.018	-0.009	23.743	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	543	HOH	0	0.000	-0.003	6.206	0.261	0.261	0.000	0.000	0.000	0.000
329	A	546	HOH	0	-0.001	-0.004	21.371	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	548	HOH	0	-0.021	-0.032	20.539	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	550	HOH	0	-0.034	-0.034	12.226	0.050	0.050	0.000	0.000	0.000	0.000
332	A	554	HOH	0	0.007	-0.004	10.375	0.020	0.020	0.000	0.000	0.000	0.000
333	A	555	HOH	0	-0.010	-0.006	24.687	0.012	0.012	0.000	0.000	0.000	0.000
334	A	556	HOH	0	0.001	0.000	9.378	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	557	HOH	0	-0.026	-0.037	6.071	-0.281	-0.281	0.000	0.000	0.000	0.000
336	A	561	HOH	0	-0.006	-0.004	16.390	0.022	0.022	0.000	0.000	0.000	0.000
337	A	562	HOH	0	-0.029	-0.026	13.622	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	568	HOH	0	0.050	0.021	20.935	0.003	0.003	0.000	0.000	0.000	0.000
339	A	574	HOH	0	-0.002	-0.005	22.650	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #340(A:401:860 )