FMO DATABASE

FMODB ID: 3NRGL

Calculation Name: 7JUN-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4261709.463801
FMO2-HF: Nuclear repulsion	4139644.152087
FMO2-HF: Total energy	-122065.311714
FMO2-MP2: Total energy	-122408.979062

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.
-6.461	-1.896	0.923	-2.63	-2.858	-0.007

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 : 0.002 / q_NPA : 0.007

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	-0.014	3.766	-3.285	-0.703	-0.010	-1.469	-1.103	0.008
4	A	4	ARG	1	0.940	0.953	6.705	0.730	0.730	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.841	0.909	9.927	0.246	0.246	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.013	8.365	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.011	13.374	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.030	-0.022	15.622	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.007	16.420	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.036	18.754	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.021	22.174	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.934	23.218	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.019	25.467	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.902	24.376	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.026	28.367	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.018	-0.002	30.518	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.058	-0.005	30.343	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	0.014	33.311	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.039	0.021	36.984	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.022	39.158	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	-0.023	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.016	45.054	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	0.004	48.123	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.025	48.468	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	0.003	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	0.011	40.922	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	0.010	38.465	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.023	34.403	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.008	36.564	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.020	-0.011	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.017	35.333	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.013	32.505	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.883	36.346	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.879	-0.930	38.913	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.043	-0.021	40.538	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	0.003	39.181	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.006	-0.006	37.097	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.004	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.058	0.036	37.808	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.862	0.899	40.477	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.007	39.791	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.007	0.000	42.970	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.048	44.681	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.018	47.178	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.019	-0.002	47.809	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.019	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.935	-0.966	49.152	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.912	50.658	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.004	44.082	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.017	0.025	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.088	-0.049	50.304	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.042	48.278	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.050	0.034	51.294	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.054	-0.032	45.588	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.914	-0.948	51.111	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.862	-0.937	53.702	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.072	-0.039	51.260	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.028	49.838	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.001	52.762	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.967	54.889	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.881	0.953	51.744	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.004	54.495	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	0.008	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.008	0.006	51.242	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.008	0.001	52.336	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.018	-0.006	46.889	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	-0.004	46.652	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.016	41.317	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	0.004	41.008	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.030	0.006	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.006	37.820	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.023	38.402	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.046	0.001	40.756	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.018	0.006	42.691	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	-0.001	41.187	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.936	0.979	45.339	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.010	46.650	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.032	48.739	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.010	49.402	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.881	0.928	48.061	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.008	47.283	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.065	0.038	46.394	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.016	41.683	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.019	41.943	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.015	41.026	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.018	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.019	41.853	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.912	0.959	41.931	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.013	43.336	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.912	0.974	43.954	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.011	42.788	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.847	-0.944	45.933	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.064	-0.018	42.094	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.008	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.034	-0.027	34.441	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.006	36.899	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.938	31.418	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.017	-0.005	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.015	28.540	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.966	0.984	28.587	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.041	28.911	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.971	28.049	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	0.016	30.779	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.019	27.874	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.874	0.939	31.152	0.035	0.035	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.020	26.054	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.011	-0.010	27.550	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.012	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.004	-0.008	24.109	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.010	-0.005	22.267	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.046	18.072	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.009	21.208	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.012	19.455	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.009	21.766	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.002	23.882	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.002	0.000	25.881	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	CYS	0	0.006	0.011	28.254	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.026	30.806	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.027	-0.018	34.511	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.030	35.013	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.019	32.717	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.008	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.013	28.330	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.006	24.205	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	19.648	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.010	19.588	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.075	0.042	16.718	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.058	-0.015	19.301	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.011	21.094	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.051	0.010	22.784	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.798	0.890	23.210	0.113	0.113	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.014	26.754	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.017	29.607	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.034	-0.038	31.152	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.019	31.203	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.040	0.006	26.891	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.958	0.981	25.811	0.111	0.111	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.021	25.559	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.034	26.627	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.013	28.396	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.041	31.632	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.035	0.005	34.616	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.056	0.026	37.354	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.040	-0.024	32.558	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.056	-0.019	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.070	0.022	35.394	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.056	-0.023	29.881	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.014	0.005	28.491	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.009	-0.002	26.163	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.037	22.153	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.041	0.013	21.389	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.022	19.971	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.957	20.260	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.042	0.006	20.461	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.848	-0.941	21.641	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.102	-0.048	24.721	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.006	24.959	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.012	25.637	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	0.005	26.709	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.008	26.769	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.018	28.672	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.050	0.038	30.513	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.007	31.919	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.030	-0.025	33.628	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.027	-0.008	36.207	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.880	-0.935	34.614	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.026	-0.008	36.156	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.007	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.024	36.184	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.023	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.006	30.954	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.013	-0.014	30.426	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.028	32.342	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.046	-0.003	33.819	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.005	34.656	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.841	33.167	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.030	32.319	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.977	-0.974	35.568	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.005	37.856	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.019	38.068	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.067	0.007	36.987	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.025	31.011	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.006	34.973	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.030	36.656	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.018	35.219	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.011	40.400	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.848	41.723	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.929	43.093	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	-0.001	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.008	44.849	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.022	-0.011	44.077	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	-0.001	40.991	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.005	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.023	35.371	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.015	36.990	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.006	33.769	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.869	-0.925	28.674	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.036	29.404	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.009	23.343	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	0.005	22.311	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.042	21.802	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.016	20.452	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.011	-0.022	18.214	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.010	16.898	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.013	16.786	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	14.684	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.021	0.006	12.093	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.010	11.854	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.002	-0.017	12.145	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.021	8.472	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	-0.006	7.352	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	-0.007	7.952	-0.118	-0.118	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.011	5.285	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.036	2.598	-3.389	-1.400	0.933	-1.156	-1.766	-0.015
215	A	215	GLY	0	-0.010	0.004	4.535	-0.275	-0.281	0.000	-0.005	0.011	0.000
216	A	216	ASP	-1	-0.867	-0.933	7.106	-0.431	-0.431	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.942	0.945	9.775	0.513	0.513	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.064	-0.027	12.862	0.068	0.068	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.004	-0.003	12.583	0.033	0.033	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.007	0.024	14.022	0.020	0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.083	-0.050	17.862	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.957	0.962	21.595	0.109	0.109	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.006	24.382	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.105	0.047	24.836	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.037	26.550	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.011	28.862	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.027	27.996	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.010	30.237	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.859	-0.913	32.259	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.043	-0.010	24.702	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.058	0.013	29.418	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.011	30.979	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.015	28.700	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	0.002	28.180	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	-0.009	29.338	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.918	0.987	32.628	0.068	0.068	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.047	-0.034	28.387	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.006	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	0.008	22.277	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.902	-0.918	26.808	-0.062	-0.062	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.019	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	-0.017	23.687	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.009	-0.016	27.631	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.012	27.352	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.913	26.997	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.029	-0.004	23.810	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.016	22.639	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.923	22.832	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.078	-0.037	19.860	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.020	17.403	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.048	0.035	18.172	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.014	16.343	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.004	-0.001	12.084	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.004	14.741	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.022	17.382	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.029	9.630	0.080	0.080	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.026	-0.016	11.340	0.016	0.016	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.022	13.744	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.002	0.003	14.666	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.032	0.018	18.138	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.032	20.342	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.005	-0.010	21.664	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.819	-0.914	21.509	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.031	0.005	14.746	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.032	19.843	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.017	22.849	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	0.002	19.211	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	0.003	20.286	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.948	0.960	21.700	0.075	0.075	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.904	-0.958	23.534	-0.090	-0.090	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.011	18.224	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.072	-0.016	22.921	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.058	-0.026	25.652	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.023	-0.002	25.454	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.025	24.280	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.022	16.627	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.013	20.988	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.009	0.000	22.077	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.895	0.963	17.266	0.168	0.168	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.022	14.451	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	-0.002	11.916	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.000	6.821	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.001	9.986	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.007	0.012	12.462	0.045	0.045	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.001	15.372	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.015	18.046	0.021	0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	-0.015	17.615	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.831	-0.902	15.059	-0.218	-0.218	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.750	-0.883	17.635	-0.146	-0.146	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.865	-0.927	18.046	-0.154	-0.154	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.006	12.280	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.008	15.736	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.001	15.188	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.003	14.538	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.782	-0.853	13.916	-0.165	-0.165	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	0.004	9.579	-0.057	-0.057	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.016	9.695	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.888	0.936	10.706	0.222	0.222	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.005	0.000	6.657	-0.170	-0.170	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.049	-0.027	5.844	-0.259	-0.259	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.016	6.906	0.395	0.395	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.006	0.017	9.031	0.093	0.093	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.011	9.476	0.022	0.022	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.041	-0.022	12.960	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.058	-0.043	15.235	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.901	-0.932	18.795	0.013	0.013	0.000	0.000	0.000	0.000

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