FMO DATABASE

FMODB ID: 66Z6Z

Calculation Name: 7VK1-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	345
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4501001.983832
FMO2-HF: Nuclear repulsion	4375970.764798
FMO2-HF: Total energy	-125031.219034
FMO2-MP2: Total energy	-125383.062865

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.
-10.565	-5.974	2.438	-3.5	-3.528	-0.012

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 : 0.006 / q_NPA : 0.005

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	0.017	-0.003	3.802	-3.873	-1.191	-0.017	-1.568	-1.097	0.009
4	A	4	ARG	1	0.911	0.946	6.778	1.557	1.557	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.805	0.902	10.069	0.356	0.356	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	-0.006	9.510	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.044	0.033	13.232	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.017	15.510	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.000	16.061	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.015	18.579	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.031	21.999	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.839	0.889	21.498	0.404	0.404	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.010	24.974	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.905	23.896	-0.315	-0.315	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.008	28.097	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.007	30.102	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.075	0.015	30.128	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.002	33.002	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	0.001	36.633	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.004	38.970	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.016	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.015	44.829	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.009	47.736	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.018	48.113	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	-0.007	43.688	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	0.016	40.633	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.020	38.389	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.022	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.011	-0.002	36.438	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.005	31.057	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.036	-0.022	34.882	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	0.004	31.960	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.805	-0.885	35.934	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.837	-0.888	38.213	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.074	-0.034	39.940	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.016	0.003	38.636	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.012	36.550	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.002	0.009	37.435	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.013	37.444	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.918	0.938	40.099	0.098	0.098	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.017	39.374	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.004	42.616	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.037	-0.021	44.297	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.067	-0.018	46.802	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.022	47.525	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.012	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.972	48.843	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.782	-0.869	50.315	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.004	43.596	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.022	47.718	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.079	-0.033	49.902	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.045	47.758	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	0.000	50.918	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.030	45.585	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.783	-0.861	50.691	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.867	-0.936	53.166	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.062	-0.041	51.088	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.017	49.189	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.034	0.033	52.228	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.948	55.666	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.946	50.678	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.087	0.035	53.940	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.027	51.153	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.021	-0.010	50.808	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.057	-0.029	51.920	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.011	46.283	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.020	-0.007	46.570	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.026	41.003	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.016	40.954	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.026	37.420	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.022	37.465	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.016	38.124	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	0.000	41.096	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.020	-0.020	42.369	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.007	40.448	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.844	0.922	44.842	0.086	0.086	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.012	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.034	48.156	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.014	48.825	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.006	0.012	47.512	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.001	46.646	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.020	45.654	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.003	0.012	41.090	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.075	0.036	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.080	-0.046	40.728	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.062	-0.011	38.323	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.018	-0.003	41.261	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.912	0.959	41.209	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	-0.008	42.609	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.875	0.937	43.384	0.094	0.094	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	0.003	42.121	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.830	-0.917	45.361	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.014	42.649	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.050	-0.006	40.018	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.033	-0.030	33.714	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.007	36.326	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.862	0.926	30.831	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.044	0.011	31.325	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.052	-0.011	27.949	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.918	0.944	28.256	0.231	0.231	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.032	28.308	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.852	0.915	26.417	0.265	0.265	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.013	30.234	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.007	27.459	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.894	30.850	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.012	25.871	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.021	-0.008	27.624	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.003	26.949	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.050	0.014	24.108	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.000	0.018	22.246	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.029	17.995	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.001	21.051	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.037	0.022	19.255	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.005	21.499	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.013	23.719	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.046	25.737	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	0.002	28.077	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.066	0.035	30.516	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.004	34.307	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.017	34.912	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.019	32.671	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.027	27.367	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.038	28.099	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.006	23.997	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.033	-0.019	19.549	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.015	0.022	19.591	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.001	16.495	0.043	0.043	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.037	0.002	19.316	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.012	21.125	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.025	22.680	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.843	23.064	0.194	0.194	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.053	0.011	26.573	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	0.000	29.503	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.043	0.009	30.976	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.001	31.116	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.002	26.845	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.871	0.934	25.732	0.171	0.171	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.008	25.684	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.024	26.589	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.028	28.408	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.044	31.652	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.011	34.460	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.051	0.027	37.453	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.016	-0.018	32.300	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.073	-0.031	33.530	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.044	-0.001	35.083	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.019	29.621	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.006	28.107	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.030	25.918	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.035	21.505	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.003	20.839	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.007	19.802	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.801	-0.892	19.996	-0.361	-0.361	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.011	0.005	18.631	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.796	-0.895	20.792	-0.256	-0.256	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.077	-0.028	24.136	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.012	0.003	24.523	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.018	25.129	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.023	26.274	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.017	0.013	25.788	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.032	0.041	28.416	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.045	30.308	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.023	31.539	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.797	0.896	33.345	0.147	0.147	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.050	0.029	36.221	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.837	-0.899	34.344	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.013	35.989	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.003	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.024	36.040	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.017	34.457	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.005	31.079	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.023	30.635	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.018	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.010	33.846	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.057	-0.021	34.678	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.833	33.039	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.039	-0.026	31.639	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.944	-0.966	35.177	-0.124	-0.124	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.018	-0.003	37.638	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.014	-0.003	37.845	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.004	36.755	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.014	30.811	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.023	0.000	34.700	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.069	-0.030	36.512	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	-0.011	34.835	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.042	0.021	40.146	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.794	41.527	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.873	0.925	42.832	0.072	0.072	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.007	42.129	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.001	-0.017	44.790	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.033	-0.016	43.802	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.003	41.024	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.013	0.015	40.283	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.013	35.067	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.004	-0.006	36.357	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	0.004	33.090	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.895	28.560	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.027	0.014	28.647	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.033	-0.024	22.450	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.006	22.141	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.033	-0.019	21.408	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.007	20.495	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.005	18.201	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.024	16.610	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.015	16.028	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.021	14.983	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.023	11.898	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.005	11.249	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.030	11.468	0.058	0.058	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.018	8.270	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.011	6.769	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.016	7.366	0.296	0.296	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.019	4.930	0.320	0.320	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.046	2.247	-7.516	-5.689	2.456	-1.932	-2.351	-0.021
215	A	215	GLY	0	-0.029	-0.015	3.779	2.409	2.491	-0.001	0.000	-0.080	0.000
216	A	216	ASP	-1	-0.864	-0.939	6.615	0.673	0.673	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.961	7.554	-1.120	-1.120	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.009	12.228	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.003	11.790	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	-0.006	13.395	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.014	17.147	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.908	0.956	20.888	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.094	-0.043	23.666	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.006	23.850	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.013	25.399	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.014	27.706	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.040	26.984	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.011	29.245	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.867	-0.934	31.016	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.006	0.003	23.419	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.003	28.376	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.007	30.042	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.012	27.984	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.008	27.132	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.045	0.010	28.439	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.969	31.678	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.025	27.612	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.010	28.280	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.042	0.016	21.783	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.884	-0.893	26.012	-0.156	-0.156	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	-0.001	27.130	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.005	23.131	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.004	27.163	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.028	-0.012	27.003	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.882	26.960	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.014	23.640	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.036	-0.018	22.556	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.910	22.678	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.022	20.043	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.019	17.238	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.033	18.090	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.014	16.507	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.019	12.068	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.027	14.376	0.036	0.036	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.024	16.849	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.015	9.169	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.049	10.636	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.019	13.157	0.070	0.070	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.005	0.015	13.661	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.057	17.325	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.026	19.649	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.010	20.759	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.889	20.390	0.048	0.048	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.010	13.844	0.031	0.031	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.027	18.960	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.017	22.059	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.022	0.011	18.342	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.008	19.335	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.826	0.906	20.778	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.923	22.803	0.104	0.104	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.012	0.001	17.267	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.074	-0.024	21.947	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.069	-0.041	24.763	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.013	25.189	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.022	23.764	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	-0.004	16.504	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.031	20.551	0.023	0.023	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.013	21.865	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.935	14.987	-0.324	-0.324	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.009	13.170	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.000	11.701	0.077	0.077	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.014	0.010	6.493	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.010	9.781	-0.183	-0.183	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.028	-0.007	12.241	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.005	15.121	0.060	0.060	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.011	18.101	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.022	0.006	17.271	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.878	14.548	-0.389	-0.389	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.713	-0.806	17.067	-0.231	-0.231	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.751	-0.850	18.001	-0.324	-0.324	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	0.004	11.832	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	0.007	15.742	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.006	15.281	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.014	14.901	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.799	13.820	-0.663	-0.663	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.046	0.032	9.815	-0.210	-0.210	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.065	0.042	9.808	-0.239	-0.239	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.848	0.932	11.061	0.689	0.689	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.022	-0.030	6.903	-0.411	-0.411	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.047	6.086	-0.694	-0.694	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.053	7.155	0.215	0.215	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	0.009	8.746	0.114	0.114	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.012	9.263	0.191	0.191	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.021	-0.012	12.868	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.045	-0.046	14.813	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.898	-0.924	18.327	-0.374	-0.374	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.025	-0.021	41.076	0.002	0.002	0.000	0.000	0.000	0.000
308	A	404	HOH	0	-0.042	-0.042	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	408	HOH	0	-0.020	-0.034	16.019	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	409	HOH	0	-0.018	-0.029	33.140	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	410	HOH	0	-0.019	-0.007	18.265	0.023	0.023	0.000	0.000	0.000	0.000
312	A	411	HOH	0	0.003	0.008	15.337	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	412	HOH	0	-0.028	-0.032	23.927	0.011	0.011	0.000	0.000	0.000	0.000
314	A	414	HOH	0	0.015	0.012	44.274	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	415	HOH	0	-0.056	-0.048	21.272	0.002	0.002	0.000	0.000	0.000	0.000
316	A	416	HOH	0	-0.005	-0.028	28.865	0.002	0.002	0.000	0.000	0.000	0.000
317	A	417	HOH	0	-0.041	-0.032	42.397	0.001	0.001	0.000	0.000	0.000	0.000
318	A	418	HOH	0	-0.001	-0.014	18.581	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	419	HOH	0	-0.007	-0.012	21.203	0.016	0.016	0.000	0.000	0.000	0.000
320	A	421	HOH	0	-0.013	-0.009	12.071	-0.090	-0.090	0.000	0.000	0.000	0.000
321	A	423	HOH	0	-0.002	-0.010	25.485	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	425	HOH	0	-0.020	-0.044	16.166	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	426	HOH	0	-0.029	-0.032	23.929	0.005	0.005	0.000	0.000	0.000	0.000
324	A	427	HOH	0	0.000	-0.012	18.925	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	428	HOH	0	-0.027	-0.041	24.764	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	431	HOH	0	-0.024	-0.031	31.681	0.005	0.005	0.000	0.000	0.000	0.000
327	A	432	HOH	0	-0.008	-0.011	16.507	0.016	0.016	0.000	0.000	0.000	0.000
328	A	433	HOH	0	0.027	0.015	34.980	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	434	HOH	0	0.007	-0.001	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	437	HOH	0	-0.026	-0.037	41.878	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	438	HOH	0	-0.019	-0.034	45.392	0.001	0.001	0.000	0.000	0.000	0.000
332	A	439	HOH	0	-0.027	-0.025	35.183	0.003	0.003	0.000	0.000	0.000	0.000
333	A	440	HOH	0	-0.011	-0.021	20.722	0.019	0.019	0.000	0.000	0.000	0.000
334	A	441	HOH	0	-0.020	-0.010	14.016	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	442	HOH	0	0.033	0.020	21.942	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	449	HOH	0	-0.010	-0.011	50.809	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	452	HOH	0	-0.034	-0.039	53.419	0.001	0.001	0.000	0.000	0.000	0.000
338	A	454	HOH	0	-0.003	-0.002	11.387	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	456	HOH	0	0.050	0.023	13.271	-0.060	-0.060	0.000	0.000	0.000	0.000
340	A	457	HOH	0	0.004	-0.012	55.740	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	467	HOH	0	-0.035	-0.031	20.501	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	469	HOH	0	-0.002	-0.007	17.593	0.019	0.019	0.000	0.000	0.000	0.000
343	A	470	HOH	0	-0.042	-0.037	48.463	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	475	HOH	0	-0.059	-0.044	31.939	0.004	0.004	0.000	0.000	0.000	0.000
345	A	481	HOH	0	0.037	0.024	18.050	0.021	0.021	0.000	0.000	0.000	0.000

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