FMO DATABASE

FMODB ID: Z23LN

Calculation Name: 7N5Z-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7N5Z

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	331
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4399967.732893
FMO2-HF: Nuclear repulsion	4276323.324121
FMO2-HF: Total energy	-123644.408772
FMO2-MP2: Total energy	-123993.451946

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-2.943	0.493	0.235	-1.861	-1.808	0

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.003

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].
3	A	3	PHE	0	0.007	-0.003	3.798	-1.852	0.139	-0.016	-1.121	-0.854	0.006
4	A	4	ARG	1	0.954	0.968	6.609	2.408	2.408	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.836	0.919	9.965	0.736	0.736	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.055	-0.019	8.503	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.014	13.401	0.094	0.094	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.008	-0.012	15.834	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	-0.003	16.558	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	-0.027	18.990	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.028	22.493	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.826	0.893	23.356	0.424	0.424	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.019	25.453	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.907	24.519	-0.417	-0.417	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.027	28.537	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.008	-0.005	30.453	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.018	30.602	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.012	33.490	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.004	37.127	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.013	39.466	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.019	42.228	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.002	45.298	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.009	48.288	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.018	49.149	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.003	44.208	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.020	-0.029	40.827	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.029	38.737	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.016	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	-0.003	36.869	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.004	31.446	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.025	35.310	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.000	32.304	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.894	36.371	-0.167	-0.167	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.887	-0.925	38.997	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.008	40.495	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	0.000	39.028	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.016	0.011	37.016	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.005	37.911	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.021	37.730	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.875	0.909	40.401	0.127	0.127	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.025	-0.019	40.322	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	-0.002	43.048	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.039	-0.025	44.637	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.021	47.017	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.012	47.913	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.017	47.235	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.940	-0.959	48.847	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.759	-0.863	50.517	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.001	43.749	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.015	47.771	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.110	-0.074	49.985	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.049	47.896	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.005	0.001	51.220	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.033	45.598	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.945	50.579	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.872	-0.927	53.350	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.085	-0.051	51.203	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.026	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.035	0.023	52.698	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.868	0.940	55.939	0.081	0.081	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.865	0.968	51.154	0.106	0.106	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.003	54.354	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.026	51.461	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.038	51.151	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.051	-0.026	52.326	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.008	46.787	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	0.000	47.033	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.000	41.635	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.024	41.894	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.033	38.385	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.015	38.039	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.018	38.660	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.010	41.350	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	-0.002	43.078	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.014	40.811	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.924	0.966	45.452	0.111	0.111	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.019	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.049	48.791	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.013	49.525	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.008	47.991	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	0.005	47.204	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.021	46.166	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.011	0.009	41.577	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.011	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.002	0.007	40.966	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.022	-0.003	38.249	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.013	41.621	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.943	41.567	0.128	0.128	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.009	43.199	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.894	0.949	43.910	0.114	0.114	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	0.004	42.634	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.864	-0.932	45.917	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.021	42.380	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	0.000	40.564	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.038	-0.023	34.462	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	-0.005	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.946	32.041	0.240	0.240	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.017	31.950	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	0.003	28.402	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.888	0.913	28.224	0.257	0.257	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.039	28.856	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.974	29.065	0.222	0.222	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.005	30.773	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.014	27.769	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.817	0.878	31.246	0.161	0.161	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.020	26.166	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.026	-0.002	27.592	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.010	27.178	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.004	24.358	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.013	0.019	22.529	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.031	18.460	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.022	-0.008	21.418	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.018	19.413	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.009	21.679	0.049	0.049	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.011	23.895	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.035	25.967	0.035	0.035	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.014	28.335	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	-0.015	30.873	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.009	34.687	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.009	35.543	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.017	32.917	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.022	-0.007	27.640	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.019	28.430	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.008	24.274	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.013	19.712	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.003	19.604	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.026	16.767	0.051	0.051	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	-0.002	19.443	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.014	21.231	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.012	22.863	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.836	23.167	0.274	0.274	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.022	26.524	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	-0.003	29.517	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.028	30.939	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.008	31.060	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.002	26.847	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.949	25.509	0.272	0.272	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.017	25.491	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.003	-0.006	26.347	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.015	28.146	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.075	0.054	31.484	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.012	34.586	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.037	0.026	37.421	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.023	0.014	32.567	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.017	0.002	33.831	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.029	0.004	35.338	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.019	29.909	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.015	28.461	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.026	26.101	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.032	21.990	0.029	0.029	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.019	0.003	20.960	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.017	20.253	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.904	-0.946	20.252	-0.388	-0.388	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.054	0.007	20.268	0.048	0.048	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.797	-0.878	21.480	-0.301	-0.301	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.052	-0.021	24.564	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.001	24.790	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	0.000	25.492	0.043	0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.020	26.548	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.004	0.007	26.852	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.014	28.630	0.018	0.018	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.040	30.502	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.029	31.655	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.780	0.880	33.468	0.196	0.196	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.033	0.035	36.049	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.874	-0.918	34.235	-0.222	-0.222	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.002	0.011	35.923	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.034	0.007	37.485	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.025	35.751	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.018	34.406	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.001	30.737	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.019	-0.034	30.502	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.014	32.362	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.005	-0.010	34.129	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.020	34.880	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.705	-0.834	33.266	-0.191	-0.191	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.011	31.851	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.939	35.467	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	-0.003	37.759	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.015	38.374	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.003	37.096	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.010	31.108	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.020	35.006	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.028	36.596	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.011	34.912	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.042	0.019	40.111	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.750	-0.811	41.837	-0.139	-0.139	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.898	0.960	43.063	0.103	0.103	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.001	44.052	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.013	44.543	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	0.000	43.636	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.017	-0.013	40.681	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.023	40.194	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.045	0.030	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.015	-0.015	37.004	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.032	0.006	33.238	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.892	28.591	-0.220	-0.220	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.032	29.246	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.009	22.923	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.006	22.265	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.033	21.777	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.006	20.614	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.025	0.012	18.286	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.021	16.909	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.007	16.630	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.020	15.014	0.033	0.033	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	0.003	12.123	0.043	0.043	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	-0.003	11.903	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.030	12.533	0.091	0.091	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.017	8.585	0.145	0.145	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.013	-0.010	7.563	0.025	0.025	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.010	8.344	0.335	0.335	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.019	5.684	0.389	0.389	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.039	2.945	-2.146	-0.773	0.252	-0.735	-0.889	-0.006
215	A	215	GLY	0	-0.004	0.010	4.663	0.844	0.916	-0.001	-0.005	-0.065	0.000
216	A	216	ASP	-1	-0.883	-0.935	7.347	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.959	9.509	-0.992	-0.992	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.043	-0.022	12.838	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	0.001	12.433	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	0.001	14.849	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.032	0.021	18.168	0.030	0.030	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.945	21.920	-0.256	-0.256	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.007	24.678	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.008	25.061	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.036	26.536	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.012	29.063	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.038	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.007	30.489	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.885	31.525	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.011	24.875	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.004	29.554	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	0.006	31.261	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.003	28.825	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	0.000	28.463	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.007	29.639	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.975	32.653	0.022	0.022	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.028	28.409	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.007	29.315	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.022	0.006	21.985	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.890	26.905	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.003	27.839	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.005	23.831	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.008	27.732	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.016	-0.021	27.460	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.913	27.440	-0.082	-0.082	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.003	24.020	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.011	22.956	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.917	22.993	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	-0.013	20.346	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.016	17.768	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.033	18.544	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.011	16.979	0.043	0.043	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.012	12.305	0.039	0.039	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.026	15.009	0.087	0.087	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.023	17.600	0.060	0.060	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.028	10.044	0.131	0.131	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.032	11.705	0.121	0.121	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.015	14.225	0.072	0.072	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.002	15.065	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.055	18.610	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.026	20.465	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.015	21.775	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.883	21.663	0.168	0.168	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.004	15.000	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.033	20.233	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.013	23.167	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.019	-0.012	19.671	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.003	20.428	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.870	0.935	21.966	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.870	-0.946	23.670	0.065	0.065	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.034	-0.010	18.203	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.018	22.761	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.075	-0.034	25.580	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.052	-0.029	25.195	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.012	24.181	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.008	0.001	16.504	0.034	0.034	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.022	20.634	0.033	0.033	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.018	21.640	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.941	16.798	-0.143	-0.143	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.002	13.274	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	-0.005	12.159	0.092	0.092	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.031	-0.014	6.944	-0.137	-0.137	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.000	9.782	-0.179	-0.179	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.003	11.924	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.004	15.108	0.069	0.069	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.016	18.104	0.046	0.046	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.009	17.654	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.780	-0.879	14.615	-0.623	-0.623	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.830	17.364	-0.292	-0.292	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.803	-0.900	17.970	-0.463	-0.463	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.013	12.005	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.018	-0.015	15.838	0.081	0.081	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.002	15.518	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	-0.001	15.071	-0.034	-0.034	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.819	14.298	-0.691	-0.691	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.012	9.907	-0.216	-0.216	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.018	10.237	-0.167	-0.167	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.855	0.938	11.170	0.669	0.669	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.012	7.235	-0.569	-0.569	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.056	-0.038	6.251	-0.614	-0.614	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.042	6.828	0.182	0.182	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.005	0.012	8.572	0.098	0.098	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.013	9.349	0.194	0.194	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.011	13.089	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.055	-0.040	15.050	0.064	0.064	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.875	-0.913	18.585	-0.470	-0.470	0.000	0.000	0.000	0.000
307	A	413	HOH	0	-0.012	-0.007	28.600	0.010	0.010	0.000	0.000	0.000	0.000
308	A	429	HOH	0	-0.005	-0.009	18.791	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	432	HOH	0	-0.009	-0.024	29.080	0.004	0.004	0.000	0.000	0.000	0.000
310	A	435	HOH	0	-0.005	-0.009	37.663	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	443	HOH	0	-0.033	-0.031	23.808	0.013	0.013	0.000	0.000	0.000	0.000
312	A	444	HOH	0	-0.044	-0.030	28.646	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	446	HOH	0	-0.003	-0.012	23.393	0.004	0.004	0.000	0.000	0.000	0.000
314	A	447	HOH	0	-0.022	-0.020	41.025	0.002	0.002	0.000	0.000	0.000	0.000
315	A	448	HOH	0	-0.034	-0.029	53.726	0.001	0.001	0.000	0.000	0.000	0.000
316	A	457	HOH	0	-0.017	-0.026	33.431	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	477	HOH	0	-0.006	-0.015	46.932	0.001	0.001	0.000	0.000	0.000	0.000
318	A	489	HOH	0	-0.022	-0.042	16.333	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	498	HOH	0	-0.066	-0.053	21.561	0.011	0.011	0.000	0.000	0.000	0.000
320	A	502	HOH	0	-0.008	-0.026	55.922	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	507	HOH	0	-0.003	-0.011	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	508	HOH	0	-0.020	-0.035	42.426	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	510	HOH	0	0.038	0.021	41.678	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	512	HOH	0	-0.010	-0.040	43.675	0.001	0.001	0.000	0.000	0.000	0.000
325	A	518	HOH	0	0.032	0.020	25.139	0.000	0.000	0.000	0.000	0.000	0.000
326	A	525	HOH	0	0.000	-0.005	53.943	0.000	0.000	0.000	0.000	0.000	0.000
327	A	529	HOH	0	-0.029	-0.029	23.340	0.006	0.006	0.000	0.000	0.000	0.000
328	A	530	HOH	0	0.021	0.010	25.307	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	549	HOH	0	-0.004	-0.011	25.652	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	567	HOH	0	0.023	0.011	19.934	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	592	HOH	0	0.013	-0.007	38.381	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )