FMO DATABASE

FMODB ID: KR5K3

Calculation Name: 7JUN-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JUN

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray/Neutron

Registration Date: 2020-09-22

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	306
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4262970.666049
FMO2-HF: Nuclear repulsion	4140904.476713
FMO2-HF: Total energy	-122066.189336
FMO2-MP2: Total energy	-122409.866586

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.
-6.465	-2.283	0.382	-2.231	-2.333	-0.005

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 : -0.012 / 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	0.006	-0.007	3.766	-2.633	-0.615	-0.014	-1.097	-0.907	0.006
4	A	4	ARG	1	0.945	0.957	6.698	1.419	1.419	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.819	0.893	9.919	0.354	0.354	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.016	8.803	0.082	0.082	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.013	13.490	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.040	-0.024	15.948	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	0.002	16.589	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.030	19.068	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.024	22.521	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.907	22.747	0.388	0.388	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.022	25.602	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.904	24.571	-0.303	-0.303	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.025	28.738	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.005	31.174	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	-0.003	30.718	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.007	33.677	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.014	37.366	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.024	39.577	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.000	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.059	-0.028	45.463	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.014	48.528	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.021	48.865	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	-0.002	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.012	-0.002	41.263	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.031	0.002	38.883	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.026	34.951	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.009	36.941	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	-0.015	32.073	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.013	35.623	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.021	0.014	32.497	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.877	36.533	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.901	39.066	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.018	40.728	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	0.000	39.347	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.004	37.360	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.001	38.313	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.032	37.900	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.886	40.556	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.013	-0.006	39.660	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.008	43.199	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.043	44.908	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.046	-0.007	47.173	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.016	-0.030	47.964	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.010	48.154	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.964	-0.980	49.190	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.877	50.627	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.012	0.011	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.012	0.022	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.068	-0.042	50.296	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.037	48.256	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.003	0.002	51.286	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.033	45.723	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.895	-0.940	51.104	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.825	-0.915	53.694	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.078	-0.042	51.317	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.024	49.807	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.001	52.868	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.959	55.583	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.947	51.279	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.014	54.818	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	-0.005	51.964	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.010	0.003	51.567	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.001	0.010	52.705	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.018	-0.008	46.998	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.004	47.303	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.006	41.715	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.047	0.042	41.550	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.034	0.010	38.394	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.012	38.158	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.036	38.761	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.043	-0.003	41.206	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	-0.013	43.093	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	-0.005	41.462	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.937	0.981	45.675	0.084	0.084	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.009	46.726	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.043	-0.034	49.031	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	0.001	49.641	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.860	0.925	48.288	0.077	0.077	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.005	47.608	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.035	0.036	46.329	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.024	41.452	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.026	-0.011	42.030	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.022	41.025	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.006	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.022	41.846	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.953	41.821	0.112	0.112	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.013	43.582	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.856	0.935	44.198	0.099	0.099	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.010	-0.010	43.022	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.942	46.182	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.066	-0.019	42.460	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.008	40.877	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.035	-0.033	34.618	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.004	37.177	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.900	0.946	31.714	0.189	0.189	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.016	0.000	32.174	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	0.009	28.616	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.967	28.423	0.231	0.231	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.072	-0.056	28.953	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.904	0.951	27.003	0.270	0.270	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.001	30.825	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.010	27.828	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.893	31.146	0.141	0.141	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.018	25.949	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.012	-0.008	27.532	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.038	0.018	26.885	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.008	-0.011	24.098	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.006	-0.002	22.261	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.027	18.180	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.001	21.201	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.012	19.529	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.005	21.816	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.002	24.215	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.002	0.003	26.285	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.010	0.005	28.594	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.067	0.021	30.887	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.028	-0.020	34.783	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.030	35.413	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.041	-0.005	33.043	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.021	27.555	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	-0.005	28.533	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.006	-0.016	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	19.981	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.015	0.020	19.831	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.078	0.045	16.531	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.063	-0.016	19.294	0.030	0.030	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.056	0.010	21.065	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.043	0.009	22.777	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.758	0.838	23.235	0.191	0.191	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.014	26.649	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.012	29.600	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.031	31.152	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.006	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.022	0.000	26.902	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.940	25.799	0.171	0.171	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.018	25.551	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.024	26.629	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.028	28.388	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.083	0.058	31.680	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	0.007	34.782	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.066	0.031	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.039	-0.032	32.766	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.059	-0.012	34.174	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.065	0.021	35.618	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.023	30.159	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	0.002	28.728	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.011	-0.007	26.230	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.035	22.090	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.003	21.085	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.024	20.167	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.911	-0.952	20.237	-0.362	-0.362	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.004	20.466	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.833	-0.933	21.541	-0.279	-0.279	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.049	-0.007	24.680	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	-0.005	24.959	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.018	25.703	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.013	26.757	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.007	26.794	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.017	28.670	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.036	30.506	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.007	0.000	31.875	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.022	-0.025	33.620	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.041	-0.011	36.190	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.848	-0.902	34.313	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.019	-0.006	36.148	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.010	-0.006	37.731	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.019	-0.020	36.114	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.017	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.004	31.169	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.039	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.024	32.335	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.050	0.002	33.805	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.009	34.649	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.828	33.164	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.018	32.108	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.972	35.561	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.020	-0.008	37.850	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.030	38.001	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.068	0.016	36.980	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.007	30.912	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.007	34.966	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.034	36.649	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	-0.016	35.130	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.015	0.009	40.393	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.830	41.770	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.902	0.936	43.085	0.073	0.073	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	0.001	44.257	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.010	44.840	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.010	44.067	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	-0.002	41.053	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.005	40.781	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.023	35.387	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.010	36.987	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.027	0.006	33.805	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.890	28.739	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.011	-0.036	29.398	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.014	23.193	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.006	22.303	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.037	21.797	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.010	20.562	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.014	-0.022	18.209	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.012	16.893	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.013	16.859	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.018	14.705	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.020	0.003	12.233	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.008	11.922	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.023	12.246	0.054	0.054	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.024	8.485	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	-0.005	7.464	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.004	8.020	0.211	0.211	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.014	5.340	0.216	0.216	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.070	-0.046	2.870	-3.439	-1.275	0.396	-1.129	-1.431	-0.011
215	A	215	GLY	0	0.005	0.011	4.631	0.806	0.806	0.000	-0.005	0.005	0.000
216	A	216	ASP	-1	-0.870	-0.942	7.141	0.481	0.481	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.949	0.955	9.902	-0.853	-0.853	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.024	12.908	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	0.005	12.546	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.022	14.275	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.103	-0.059	17.938	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.982	0.971	21.671	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.003	24.478	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.074	0.008	24.952	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.024	26.478	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.022	-0.036	29.001	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.024	27.996	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.007	30.372	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.847	-0.890	32.259	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.047	-0.012	24.573	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.045	0.000	29.518	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.014	31.075	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.014	29.075	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	0.002	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	-0.008	29.400	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.980	32.683	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.044	-0.037	28.389	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.004	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.006	22.661	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.893	26.760	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.016	27.715	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	-0.013	23.627	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.018	-0.041	27.643	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.023	27.349	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.880	26.995	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.008	23.785	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.008	22.636	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.917	22.830	-0.120	-0.120	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.074	-0.034	19.909	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.016	17.504	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.049	0.035	18.171	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.018	16.372	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.003	12.072	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.019	14.742	0.043	0.043	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.022	17.384	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.025	9.802	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.019	-0.019	11.364	0.062	0.062	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.018	13.849	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.004	0.003	14.724	0.027	0.027	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.045	18.322	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.027	20.318	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.017	0.003	21.712	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.803	-0.889	21.535	0.034	0.034	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.027	0.004	14.862	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.032	19.972	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.021	22.962	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.013	19.320	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.003	20.366	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.892	0.935	21.762	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.927	23.564	0.052	0.052	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	-0.004	18.323	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.012	22.931	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.053	-0.023	25.662	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.044	-0.028	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.031	24.245	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.019	16.818	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.058	-0.020	20.915	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.002	21.962	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.959	17.164	-0.154	-0.154	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.007	13.768	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.041	-0.013	12.028	0.073	0.073	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.003	6.875	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.000	9.896	-0.109	-0.109	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.002	0.015	12.315	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.003	15.262	0.042	0.042	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.014	17.968	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.011	17.564	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.874	14.816	-0.375	-0.375	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.840	17.647	-0.223	-0.223	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.852	-0.917	18.055	-0.329	-0.329	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.013	11.520	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	-0.011	15.729	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.004	15.183	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.008	14.534	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.782	-0.830	13.809	-0.669	-0.669	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.008	9.630	-0.205	-0.205	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.023	9.691	-0.207	-0.207	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.890	0.948	10.703	0.653	0.653	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.018	6.783	-0.371	-0.371	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.033	5.835	-0.738	-0.738	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.039	6.904	0.140	0.140	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	0.010	8.768	0.075	0.075	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.015	9.228	0.214	0.214	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.026	-0.011	12.895	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.060	-0.044	15.167	0.042	0.042	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.849	-0.900	18.782	-0.412	-0.412	0.000	0.000	0.000	0.000

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