FMO DATABASE

FMODB ID: Q865Y

Calculation Name: 6Y2E-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6Y2E

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4500643.185893
FMO2-HF: Nuclear repulsion	4375005.743116
FMO2-HF: Total energy	-125637.442778
FMO2-MP2: Total energy	-125990.876642

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.
-5.715	-1.819	0.417	-2.108	-2.206	-0.003

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 : 0.004 / q_NPA : 0.002

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	-0.020	-0.018	3.823	-3.669	-1.412	0.006	-1.264	-1.000	0.006
4	A	4	ARG	1	0.931	0.946	6.572	0.627	0.627	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.839	0.915	9.784	0.181	0.181	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.008	8.353	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.028	13.318	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.024	15.468	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	0.000	16.086	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.028	18.505	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.033	21.960	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.924	23.261	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.019	24.998	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.839	-0.905	23.944	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.025	27.959	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.029	-0.013	30.102	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.008	30.106	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.009	32.937	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.008	36.607	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.009	38.985	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.001	41.774	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.013	0.008	44.925	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.040	-0.021	47.928	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.019	48.355	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	0.014	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.012	-0.001	40.952	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	-0.011	38.319	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.026	34.362	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.002	36.420	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.000	31.141	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.004	34.874	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	0.001	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.895	35.951	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.922	38.530	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.041	-0.027	40.052	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.000	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.020	36.679	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.010	37.600	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.027	37.464	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.893	40.069	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.061	-0.048	39.380	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.012	42.698	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.039	44.328	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.025	46.738	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.022	-0.022	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.053	-0.013	47.601	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.952	-0.966	48.657	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.880	50.066	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.028	0.020	43.359	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.014	0.010	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.098	-0.051	49.832	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.004	0.036	47.539	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.011	50.868	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.047	45.331	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.842	-0.919	50.475	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.875	-0.946	53.034	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.088	-0.055	50.805	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.018	49.125	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.015	52.282	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.942	55.717	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.954	51.057	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	-0.001	53.910	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.022	50.978	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.025	50.540	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.064	-0.026	51.848	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.008	46.309	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	-0.004	46.110	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	-0.005	41.013	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	0.001	41.163	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.012	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.007	37.203	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.002	-0.015	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.035	-0.004	39.684	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.020	0.021	41.961	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.016	40.194	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.946	1.003	44.723	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.034	0.024	46.012	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.043	48.252	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.010	48.983	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	-0.009	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.044	-0.017	46.744	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.039	45.909	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.019	41.421	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.010	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.008	40.519	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.005	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.013	0.002	41.313	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.948	41.400	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.007	42.860	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.863	0.954	43.455	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	-0.002	42.165	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.944	45.382	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.026	41.697	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.004	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.018	33.853	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	-0.012	36.475	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.884	0.943	31.210	0.021	0.021	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.010	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	0.002	27.969	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.926	28.493	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.013	-0.019	28.477	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.917	0.955	27.869	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.017	30.399	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.027	-0.027	27.287	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.914	30.602	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.068	-0.031	25.514	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.012	-0.007	27.133	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.014	26.845	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.007	24.236	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.013	22.191	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.047	-0.035	17.887	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.010	20.895	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.016	19.113	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.008	21.368	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.006	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.040	25.604	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	0.003	27.913	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.008	-0.011	30.333	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	0.004	34.231	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.021	34.877	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.034	32.336	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.020	-0.015	27.176	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.029	27.713	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.003	-0.003	23.572	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.004	19.083	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.006	19.325	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	-0.002	16.243	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	-0.002	18.992	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.001	-0.003	21.174	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.002	0.040	22.660	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.841	23.204	0.083	0.083	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	0.013	26.480	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.026	0.054	29.483	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.013	-0.009	30.831	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.026	30.973	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.003	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.949	0.966	25.645	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.043	0.031	25.331	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.064	-0.044	26.287	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.023	-0.002	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.043	31.340	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.029	0.000	34.293	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.069	0.031	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.015	32.087	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	-0.004	33.424	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.013	35.135	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.059	-0.032	29.619	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.006	28.159	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.022	25.813	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	21.753	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.008	20.588	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.017	19.982	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.951	19.890	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.056	0.017	20.125	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.788	-0.869	21.227	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.099	-0.040	24.223	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.010	24.535	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.004	25.342	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.012	26.244	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.009	26.366	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.009	28.262	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.044	30.080	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.039	0.022	31.426	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.015	-0.001	33.190	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.002	0.014	35.794	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.891	-0.940	34.229	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.013	35.791	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.028	-0.002	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.045	-0.025	35.915	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.024	34.523	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.006	30.997	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.019	30.161	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.009	32.086	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.001	33.617	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.010	34.440	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.756	-0.868	32.833	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.014	-0.010	31.796	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.955	35.147	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	-0.002	37.379	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.002	37.761	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	-0.002	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.089	-0.034	30.608	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.017	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	0.000	36.396	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.006	34.939	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.046	0.032	39.898	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.826	41.507	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.908	0.945	42.782	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.018	-0.009	43.986	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.027	-0.017	44.428	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.005	43.718	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.004	40.783	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.007	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.072	0.027	35.042	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.032	36.385	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.030	-0.030	34.214	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.796	-0.885	28.805	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.063	-0.091	29.517	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.013	23.298	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.005	22.263	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.028	21.845	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.001	20.457	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.042	0.021	18.149	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.013	16.961	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.009	16.644	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.022	14.830	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.001	12.416	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.004	11.771	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.032	12.255	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.012	8.588	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.008	7.303	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.005	7.973	-0.100	-0.100	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.013	5.219	-0.048	-0.048	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.075	-0.053	2.798	-2.160	-0.522	0.411	-0.839	-1.210	-0.009
215	A	215	GLY	0	-0.003	0.013	4.482	-0.302	-0.301	0.000	-0.005	0.004	0.000
216	A	216	ASP	-1	-0.853	-0.923	7.418	-0.166	-0.166	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.968	9.902	0.352	0.352	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.107	-0.051	12.851	0.050	0.050	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.006	12.636	0.024	0.024	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.013	14.196	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.028	-0.005	17.894	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.953	21.681	0.066	0.066	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.011	24.363	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.004	24.434	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.062	-0.069	26.113	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	0.018	28.502	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.096	0.041	27.915	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.018	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.868	30.860	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.048	0.023	24.601	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.001	29.166	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.005	31.103	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.008	28.320	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.010	28.484	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.003	0.000	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.912	0.969	32.597	0.045	0.045	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.009	28.290	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.007	0.015	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.026	22.123	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.865	26.978	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	-0.002	27.973	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	0.006	23.793	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.008	27.711	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.028	27.348	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.820	-0.899	27.160	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.026	-0.024	23.920	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.018	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.866	-0.925	22.638	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.025	-0.014	19.848	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.019	17.650	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.029	18.291	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.025	16.399	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.025	12.012	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.043	14.643	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.018	17.178	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.010	8.838	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.051	11.184	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.026	13.576	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.005	0.012	14.328	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.062	17.911	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.031	20.129	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.024	21.346	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.810	-0.889	21.131	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.011	14.561	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.050	-0.031	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.020	22.818	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.005	19.055	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.000	20.347	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.913	0.948	21.621	0.049	0.049	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.948	-0.978	23.314	-0.062	-0.062	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.010	18.246	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.024	22.854	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.085	-0.037	25.625	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.019	25.818	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.031	24.642	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.006	18.509	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.027	21.295	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.009	-0.003	22.312	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.910	0.973	17.351	0.128	0.128	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.019	-0.015	14.511	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.018	0.017	12.272	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.026	-0.016	7.111	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.004	10.355	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.023	12.759	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.007	15.855	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.031	18.661	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.029	-0.020	17.955	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.878	15.203	-0.157	-0.157	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.762	-0.863	17.629	-0.105	-0.105	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.740	-0.831	17.949	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.021	12.027	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.018	0.018	15.687	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.002	15.088	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.039	0.023	14.415	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.843	13.589	-0.139	-0.139	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.008	9.695	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.052	0.025	9.505	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.842	0.933	10.476	0.209	0.209	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	0.001	6.395	-0.183	-0.183	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.041	5.635	-0.169	-0.169	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.035	6.590	0.413	0.413	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.015	8.462	0.067	0.067	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.018	9.183	0.010	0.010	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.024	-0.012	12.792	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.055	-0.041	14.832	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.868	-0.939	18.450	0.017	0.017	0.000	0.000	0.000	0.000
307	A	408	HOH	0	-0.008	-0.031	46.522	0.000	0.000	0.000	0.000	0.000	0.000
308	A	415	HOH	0	-0.025	-0.034	22.779	0.004	0.004	0.000	0.000	0.000	0.000
309	A	418	HOH	0	-0.072	-0.067	35.289	0.001	0.001	0.000	0.000	0.000	0.000
310	A	433	HOH	0	-0.019	-0.029	24.223	0.002	0.002	0.000	0.000	0.000	0.000
311	A	437	HOH	0	0.022	-0.005	23.563	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	453	HOH	0	-0.030	-0.030	31.388	0.001	0.001	0.000	0.000	0.000	0.000
313	A	456	HOH	0	0.004	0.019	28.532	0.002	0.002	0.000	0.000	0.000	0.000
314	A	470	HOH	0	-0.034	-0.038	38.460	0.001	0.001	0.000	0.000	0.000	0.000
315	A	471	HOH	0	-0.044	-0.033	28.272	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	472	HOH	0	-0.011	-0.007	18.496	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	474	HOH	0	0.001	-0.016	28.808	0.001	0.001	0.000	0.000	0.000	0.000
318	A	480	HOH	0	-0.052	-0.045	39.792	0.001	0.001	0.000	0.000	0.000	0.000
319	A	481	HOH	0	0.013	0.002	15.494	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	482	HOH	0	-0.034	-0.026	29.287	0.001	0.001	0.000	0.000	0.000	0.000
321	A	486	HOH	0	-0.058	-0.034	21.224	0.004	0.004	0.000	0.000	0.000	0.000
322	A	488	HOH	0	-0.012	-0.018	15.826	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	491	HOH	0	-0.030	-0.014	11.607	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	493	HOH	0	-0.005	-0.013	41.795	0.000	0.000	0.000	0.000	0.000	0.000
325	A	498	HOH	0	-0.032	-0.025	23.058	0.003	0.003	0.000	0.000	0.000	0.000
326	A	501	HOH	0	-0.011	-0.009	33.106	0.000	0.000	0.000	0.000	0.000	0.000
327	A	505	HOH	0	-0.006	-0.022	55.350	0.000	0.000	0.000	0.000	0.000	0.000
328	A	510	HOH	0	-0.016	-0.029	16.412	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	517	HOH	0	-0.004	-0.005	37.715	0.000	0.000	0.000	0.000	0.000	0.000
330	A	524	HOH	0	0.017	-0.006	43.306	0.000	0.000	0.000	0.000	0.000	0.000
331	A	525	HOH	0	0.021	0.018	39.328	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	531	HOH	0	0.032	0.016	32.030	0.000	0.000	0.000	0.000	0.000	0.000
333	A	532	HOH	0	-0.026	-0.018	46.324	0.000	0.000	0.000	0.000	0.000	0.000
334	A	541	HOH	0	0.009	0.004	50.347	0.000	0.000	0.000	0.000	0.000	0.000
335	A	543	HOH	0	-0.024	-0.014	41.072	0.001	0.001	0.000	0.000	0.000	0.000
336	A	548	HOH	0	0.000	0.000	53.705	0.000	0.000	0.000	0.000	0.000	0.000
337	A	549	HOH	0	0.007	0.010	16.222	0.010	0.010	0.000	0.000	0.000	0.000
338	A	554	HOH	0	-0.008	-0.004	13.668	0.002	0.002	0.000	0.000	0.000	0.000
339	A	563	HOH	0	0.019	0.006	22.704	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	565	HOH	0	-0.006	0.002	50.524	0.000	0.000	0.000	0.000	0.000	0.000
341	A	568	HOH	0	0.000	-0.003	53.298	0.000	0.000	0.000	0.000	0.000	0.000
342	A	575	HOH	0	0.012	0.006	41.149	0.000	0.000	0.000	0.000	0.000	0.000
343	A	582	HOH	0	-0.030	-0.024	40.791	0.000	0.000	0.000	0.000	0.000	0.000
344	A	583	HOH	0	0.036	0.021	24.676	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	586	HOH	0	-0.001	-0.004	13.412	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	589	HOH	0	0.036	0.017	54.070	0.000	0.000	0.000	0.000	0.000	0.000
347	A	591	HOH	0	0.025	0.016	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	595	HOH	0	0.033	0.018	34.503	0.000	0.000	0.000	0.000	0.000	0.000
349	A	597	HOH	0	0.038	0.021	54.993	0.000	0.000	0.000	0.000	0.000	0.000
350	A	602	HOH	0	0.031	0.014	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	628	HOH	0	0.020	0.008	18.964	0.002	0.002	0.000	0.000	0.000	0.000
352	A	647	HOH	0	-0.005	0.001	51.806	0.000	0.000	0.000	0.000	0.000	0.000
353	A	670	HOH	0	-0.023	-0.021	53.662	0.000	0.000	0.000	0.000	0.000	0.000

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