FMO DATABASE

FMODB ID: Z2JJN

Calculation Name: 7M4R-AC-EM230

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7M4R

Chain ID: AC

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-04-26

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5649018.298061
FMO2-HF: Nuclear repulsion	5501668.607665
FMO2-HF: Total energy	-147349.690397
FMO2-MP2: Total energy	-147782.127728

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Human cell junction protein PALS1 and SARS-CoV-2 envelope protein binding energy (frag 1-364 : frag 365-373)

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.
-116.6931	-89.7806	99.4703	-51.9482	-74.4346	-0.2061

Interactive mode: IFIE and PIEDA for fragment #1(A:248:GLN )

Summations of interaction energy for fragment #1(A:248:GLN )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.529	0.232	0.031	-1.134	-1.658	0.005

Interaction energy analysis for fragmet #1(A:248:GLN )

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 : 0.010

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	250	GLY	0	0.021	0.014	3.680	-4.316	-2.257	0.022	-0.919	-1.162	0.005
4	A	251	GLY	0	-0.070	-0.028	3.736	-1.020	-0.575	0.007	-0.170	-0.282	0.000
5	A	252	GLU	-1	-0.881	-0.938	4.059	0.395	0.652	0.002	-0.045	-0.214	0.000
6	A	253	THR	0	-0.067	-0.036	7.865	-0.272	-0.272	0.000	0.000	0.000	0.000
7	A	254	VAL	0	-0.002	0.005	7.444	0.204	0.204	0.000	0.000	0.000	0.000
8	A	255	LYS	1	0.832	0.914	10.194	0.130	0.130	0.000	0.000	0.000	0.000
9	A	256	ILE	0	0.000	0.004	9.381	0.041	0.041	0.000	0.000	0.000	0.000
10	A	257	VAL	0	-0.015	-0.006	13.340	0.017	0.017	0.000	0.000	0.000	0.000
11	A	258	ARG	1	0.893	0.945	16.350	0.252	0.252	0.000	0.000	0.000	0.000
12	A	259	ILE	0	0.035	0.023	19.082	0.006	0.006	0.000	0.000	0.000	0.000
13	A	260	GLU	-1	-0.855	-0.907	21.629	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	261	LYS	1	0.872	0.940	23.603	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	262	ALA	0	-0.009	0.002	25.428	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	263	ARG	1	0.916	0.929	27.981	0.002	0.002	0.000	0.000	0.000	0.000
17	A	264	ASP	-1	-0.879	-0.943	28.994	0.036	0.036	0.000	0.000	0.000	0.000
18	A	265	ILE	0	-0.063	-0.008	29.344	0.000	0.000	0.000	0.000	0.000	0.000
19	A	266	PRO	0	0.023	0.020	27.944	0.004	0.004	0.000	0.000	0.000	0.000
20	A	267	LEU	0	-0.026	-0.038	22.520	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	268	GLY	0	-0.026	-0.008	26.515	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	269	ALA	0	-0.004	0.004	23.685	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	270	THR	0	-0.048	-0.041	25.660	0.000	0.000	0.000	0.000	0.000	0.000
24	A	271	VAL	0	-0.007	-0.001	19.545	0.002	0.002	0.000	0.000	0.000	0.000
25	A	272	ARG	1	0.936	0.962	22.437	-0.238	-0.238	0.000	0.000	0.000	0.000
26	A	273	ASN	0	0.036	0.005	19.248	0.068	0.068	0.000	0.000	0.000	0.000
27	A	274	GLU	-1	-0.895	-0.944	19.402	0.285	0.285	0.000	0.000	0.000	0.000
28	A	275	MET	0	-0.067	-0.023	16.246	0.057	0.057	0.000	0.000	0.000	0.000
29	A	276	ASP	-1	-0.822	-0.934	12.511	1.295	1.295	0.000	0.000	0.000	0.000
30	A	277	SER	0	0.013	0.009	13.677	0.182	0.182	0.000	0.000	0.000	0.000
31	A	278	VAL	0	0.022	0.033	15.072	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	279	ILE	0	-0.037	-0.019	16.665	0.006	0.006	0.000	0.000	0.000	0.000
33	A	280	ILE	0	-0.002	0.007	19.063	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	281	SER	0	-0.087	-0.045	21.581	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	282	ARG	1	0.855	0.896	25.038	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	283	ILE	0	0.014	0.016	24.212	0.005	0.005	0.000	0.000	0.000	0.000
37	A	284	VAL	0	-0.005	0.001	27.992	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	285	LYS	1	0.832	0.899	30.746	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	286	GLY	0	0.052	0.025	33.233	0.003	0.003	0.000	0.000	0.000	0.000
40	A	287	GLY	0	0.047	0.022	29.807	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	288	ALA	0	0.008	-0.011	26.645	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	289	ALA	0	0.034	0.026	24.722	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	290	GLU	-1	-0.771	-0.869	25.779	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	291	LYS	1	0.835	0.915	28.987	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	292	SER	0	-0.054	-0.027	24.842	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	293	GLY	0	0.002	0.006	26.475	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	294	LEU	0	-0.049	-0.020	20.180	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	295	LEU	0	-0.007	0.002	19.066	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	296	HIS	0	-0.062	-0.037	21.566	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	297	GLU	-1	-0.919	-0.959	22.235	0.107	0.107	0.000	0.000	0.000	0.000
51	A	298	GLY	0	0.031	0.013	21.861	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	299	ASP	-1	-0.798	-0.891	17.469	0.002	0.002	0.000	0.000	0.000	0.000
53	A	300	GLU	-1	-0.837	-0.928	12.166	0.617	0.617	0.000	0.000	0.000	0.000
54	A	301	VAL	0	-0.012	-0.017	12.880	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	302	LEU	0	-0.053	0.004	6.667	0.206	0.206	0.000	0.000	0.000	0.000
56	A	303	GLU	-1	-0.891	-0.971	6.553	0.615	0.615	0.000	0.000	0.000	0.000
57	A	304	ILE	0	-0.014	-0.008	9.997	-0.246	-0.246	0.000	0.000	0.000	0.000
58	A	305	ASN	0	-0.041	-0.043	13.283	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	306	GLY	0	-0.015	0.000	9.574	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	307	ILE	0	-0.031	-0.007	9.879	0.030	0.030	0.000	0.000	0.000	0.000
61	A	308	GLU	-1	-0.878	-0.934	7.741	1.225	1.225	0.000	0.000	0.000	0.000
62	A	309	ILE	0	0.000	-0.009	9.562	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	310	ARG	1	0.787	0.885	8.851	-1.486	-1.486	0.000	0.000	0.000	0.000
64	A	311	GLY	0	-0.029	-0.012	11.082	0.121	0.121	0.000	0.000	0.000	0.000
65	A	312	LYS	1	0.781	0.899	11.897	-1.187	-1.187	0.000	0.000	0.000	0.000
66	A	313	ASP	-1	-0.898	-0.935	15.916	0.343	0.343	0.000	0.000	0.000	0.000
67	A	314	VAL	0	0.000	-0.020	18.547	0.027	0.027	0.000	0.000	0.000	0.000
68	A	315	ASN	0	-0.024	-0.014	21.096	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	316	GLU	-1	-0.790	-0.904	17.555	0.449	0.449	0.000	0.000	0.000	0.000
70	A	317	VAL	0	-0.028	-0.016	16.771	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	318	PHE	0	-0.037	-0.014	19.291	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	319	ASP	-1	-0.885	-0.949	22.273	0.183	0.183	0.000	0.000	0.000	0.000
73	A	320	LEU	0	-0.047	-0.030	16.301	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	321	LEU	0	-0.037	-0.018	18.847	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	322	SER	0	-0.011	0.010	21.814	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	323	ASP	-1	-0.931	-0.952	23.325	0.086	0.086	0.000	0.000	0.000	0.000
77	A	324	MET	0	-0.094	-0.032	17.609	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	325	HIS	0	-0.001	0.000	22.855	0.010	0.010	0.000	0.000	0.000	0.000
79	A	326	GLY	0	-0.033	-0.013	23.391	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	327	THR	0	-0.061	-0.066	20.008	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	328	LEU	0	0.005	0.015	17.969	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	329	THR	0	-0.066	-0.047	13.543	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	330	PHE	0	0.047	0.024	13.782	0.072	0.072	0.000	0.000	0.000	0.000
84	A	331	VAL	0	-0.011	0.002	7.985	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	332	LEU	0	0.030	0.019	11.392	0.171	0.171	0.000	0.000	0.000	0.000
86	A	333	ILE	0	-0.017	0.003	10.849	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	334	PRO	0	-0.092	-0.058	13.694	0.055	0.055	0.000	0.000	0.000	0.000
88	A	335	SER	0	0.033	0.040	17.209	0.028	0.028	0.000	0.000	0.000	0.000
89	A	336	GLN	0	-0.068	-0.039	19.956	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	337	NME	0	-0.006	0.005	20.883	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	344	ACE	0	0.001	-0.009	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	345	GLH	0	-0.056	-0.056	37.030	0.003	0.003	0.000	0.000	0.000	0.000
93	A	346	THR	0	-0.025	-0.006	40.415	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	347	VAL	0	0.008	0.003	43.023	0.002	0.002	0.000	0.000	0.000	0.000
95	A	348	ILE	0	-0.023	-0.007	44.713	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	349	HIS	0	-0.033	-0.015	47.114	0.003	0.003	0.000	0.000	0.000	0.000
97	A	350	VAL	0	-0.001	0.008	47.489	0.000	0.000	0.000	0.000	0.000	0.000
98	A	351	LYS	1	0.878	0.934	50.282	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	352	ALA	0	0.019	0.034	50.245	0.001	0.001	0.000	0.000	0.000	0.000
100	A	353	HIS	0	-0.001	-0.027	52.110	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	354	PHE	0	-0.070	-0.035	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	355	ASP	-1	-0.868	-0.941	51.522	0.038	0.038	0.000	0.000	0.000	0.000
103	A	356	TYR	0	-0.030	-0.019	41.142	0.003	0.003	0.000	0.000	0.000	0.000
104	A	357	ASP	-1	-0.782	-0.887	45.055	0.057	0.057	0.000	0.000	0.000	0.000
105	A	358	PRO	0	-0.016	0.014	40.093	0.002	0.002	0.000	0.000	0.000	0.000
106	A	359	SER	0	-0.105	-0.072	41.034	0.006	0.006	0.000	0.000	0.000	0.000
107	A	360	ASP	-1	-0.904	-0.954	42.435	0.069	0.069	0.000	0.000	0.000	0.000
108	A	361	ASP	-1	-0.856	-0.919	41.573	0.081	0.081	0.000	0.000	0.000	0.000
109	A	362	PRO	0	-0.093	-0.042	39.233	0.006	0.006	0.000	0.000	0.000	0.000
110	A	363	TYR	0	-0.058	-0.043	37.894	0.008	0.008	0.000	0.000	0.000	0.000
111	A	364	VAL	0	-0.031	0.006	36.323	0.004	0.004	0.000	0.000	0.000	0.000
112	A	365	PRO	0	-0.067	-0.030	31.841	0.007	0.007	0.000	0.000	0.000	0.000
113	A	366	CYS	0	-0.004	0.004	31.321	0.007	0.007	0.000	0.000	0.000	0.000
114	A	367	ARG	1	0.874	0.917	32.963	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	368	GLU	-1	-0.846	-0.932	32.339	0.110	0.110	0.000	0.000	0.000	0.000
116	A	369	LEU	0	-0.002	-0.004	31.771	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	370	GLY	0	0.005	-0.005	36.152	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	371	LEU	0	0.001	-0.005	39.205	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	372	SER	0	0.020	0.020	42.052	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	373	PHE	0	-0.068	-0.029	45.211	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	374	GLN	0	0.026	0.018	48.495	0.000	0.000	0.000	0.000	0.000	0.000
122	A	375	LYS	1	0.923	0.962	52.164	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	376	GLY	0	-0.070	-0.036	54.246	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	377	ASP	-1	-0.808	-0.901	50.383	0.028	0.028	0.000	0.000	0.000	0.000
125	A	378	ILE	0	-0.056	-0.039	50.471	0.000	0.000	0.000	0.000	0.000	0.000
126	A	379	LEU	0	0.022	0.013	45.696	0.001	0.001	0.000	0.000	0.000	0.000
127	A	380	HIS	0	0.028	0.024	44.104	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	381	VAL	0	-0.030	-0.002	41.589	0.003	0.003	0.000	0.000	0.000	0.000
129	A	382	ILE	0	0.005	-0.013	37.531	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	383	SER	0	-0.022	-0.025	36.528	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	384	GLN	0	-0.010	-0.015	38.568	0.001	0.001	0.000	0.000	0.000	0.000
132	A	385	GLU	-1	-0.864	-0.888	33.356	0.027	0.027	0.000	0.000	0.000	0.000
133	A	386	ASP	-1	-0.776	-0.870	33.812	0.086	0.086	0.000	0.000	0.000	0.000
134	A	387	PRO	0	-0.033	-0.025	35.751	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	388	ASN	0	-0.035	-0.030	37.208	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	389	TRP	0	-0.004	-0.005	35.906	0.001	0.001	0.000	0.000	0.000	0.000
137	A	390	TRP	0	0.020	0.026	36.976	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	391	GLN	0	0.005	-0.004	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	392	ALA	0	-0.013	-0.020	37.975	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	393	TYR	0	0.028	0.005	37.623	0.003	0.003	0.000	0.000	0.000	0.000
141	A	394	ARG	1	0.844	0.910	42.640	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	395	GLU	-1	-0.875	-0.953	46.044	0.013	0.013	0.000	0.000	0.000	0.000
143	A	396	GLY	0	-0.053	-0.031	48.798	0.001	0.001	0.000	0.000	0.000	0.000
144	A	397	ASP	-1	-0.853	-0.902	45.176	0.025	0.025	0.000	0.000	0.000	0.000
145	A	398	GLU	-1	-0.991	-1.000	42.293	0.009	0.009	0.000	0.000	0.000	0.000
146	A	399	ASP	-1	-0.830	-0.905	42.003	0.010	0.010	0.000	0.000	0.000	0.000
147	A	400	ASN	0	-0.133	-0.087	40.880	0.000	0.000	0.000	0.000	0.000	0.000
148	A	401	GLN	0	-0.045	0.024	39.313	0.002	0.002	0.000	0.000	0.000	0.000
149	A	402	PRO	0	0.004	-0.015	36.162	0.005	0.005	0.000	0.000	0.000	0.000
150	A	403	LEU	0	-0.030	-0.012	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	404	ALA	0	0.023	0.015	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	405	GLY	0	0.014	0.013	35.990	0.006	0.006	0.000	0.000	0.000	0.000
153	A	406	LEU	0	-0.024	-0.024	33.858	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	407	VAL	0	-0.003	0.000	38.152	0.000	0.000	0.000	0.000	0.000	0.000
155	A	408	PRO	0	-0.011	-0.012	40.867	0.001	0.001	0.000	0.000	0.000	0.000
156	A	409	GLY	0	0.019	0.029	41.425	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	410	LYS	1	0.825	0.904	42.883	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	461	GLU	-1	-0.863	-0.923	46.321	0.033	0.033	0.000	0.000	0.000	0.000
159	A	462	GLU	-1	-0.980	-0.992	48.118	0.027	0.027	0.000	0.000	0.000	0.000
160	A	463	ILE	0	-0.058	-0.026	50.776	0.000	0.000	0.000	0.000	0.000	0.000
161	A	464	LEU	0	0.018	0.013	53.701	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	465	THR	0	0.000	-0.016	57.334	0.001	0.001	0.000	0.000	0.000	0.000
163	A	466	TYR	0	-0.085	-0.050	59.604	0.000	0.000	0.000	0.000	0.000	0.000
164	A	467	GLU	-1	-0.908	-0.940	57.562	0.031	0.031	0.000	0.000	0.000	0.000
165	A	468	GLU	-1	-0.847	-0.882	62.324	0.020	0.020	0.000	0.000	0.000	0.000
166	A	469	MET	0	0.022	0.030	60.313	0.000	0.000	0.000	0.000	0.000	0.000
167	A	470	SER	0	-0.030	-0.021	65.116	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	471	LEU	0	0.005	0.011	65.807	0.001	0.001	0.000	0.000	0.000	0.000
169	A	472	TYR	0	-0.003	-0.002	62.270	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	473	HIS	0	0.027	0.011	65.887	0.001	0.001	0.000	0.000	0.000	0.000
171	A	474	GLN	0	0.038	0.030	61.204	0.000	0.000	0.000	0.000	0.000	0.000
172	A	475	PRO	0	0.010	0.001	64.314	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	476	ALA	0	0.003	0.003	65.745	0.001	0.001	0.000	0.000	0.000	0.000
174	A	477	ASN	0	-0.028	-0.034	64.904	0.001	0.001	0.000	0.000	0.000	0.000
175	A	478	ARG	1	0.876	0.939	62.298	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	479	LYS	1	0.861	0.929	59.869	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	480	ARG	1	0.921	0.941	57.359	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	481	PRO	0	-0.023	-0.008	52.690	0.001	0.001	0.000	0.000	0.000	0.000
179	A	482	ILE	0	0.004	0.007	51.011	0.001	0.001	0.000	0.000	0.000	0.000
180	A	483	ILE	0	-0.026	-0.020	46.960	0.000	0.000	0.000	0.000	0.000	0.000
181	A	484	LEU	0	-0.023	-0.001	45.567	0.001	0.001	0.000	0.000	0.000	0.000
182	A	485	ILE	0	0.025	0.007	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	486	GLY	0	0.064	0.028	41.820	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	487	PRO	0	0.040	0.023	37.858	0.001	0.001	0.000	0.000	0.000	0.000
185	A	488	GLN	0	-0.013	-0.009	30.657	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	489	ASN	0	-0.037	-0.015	33.056	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	490	CYS	0	0.018	0.014	36.236	0.003	0.003	0.000	0.000	0.000	0.000
188	A	491	GLY	0	0.038	0.017	39.496	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	492	GLN	0	0.066	0.028	40.240	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	493	ASN	0	-0.007	-0.012	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	494	GLU	-1	-0.786	-0.884	41.450	0.058	0.058	0.000	0.000	0.000	0.000
192	A	495	LEU	0	0.011	0.008	43.440	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	496	ARG	1	0.958	0.983	43.266	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	497	GLN	0	0.005	0.004	41.946	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	498	ARG	1	0.776	0.862	46.072	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	499	LEU	0	0.020	0.011	48.866	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	500	MET	0	0.011	0.011	47.724	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	501	ASN	0	-0.009	0.005	46.876	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	502	LYS	1	0.902	0.967	51.048	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	503	GLU	-1	-0.831	-0.914	53.975	0.034	0.034	0.000	0.000	0.000	0.000
201	A	504	LYS	1	0.812	0.883	50.157	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	505	ASP	-1	-0.912	-0.948	55.185	0.026	0.026	0.000	0.000	0.000	0.000
203	A	506	ARG	1	0.828	0.902	57.353	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	507	PHE	0	-0.012	-0.007	52.705	0.000	0.000	0.000	0.000	0.000	0.000
205	A	508	ALA	0	0.006	0.005	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	509	SER	0	-0.029	-0.020	47.328	0.002	0.002	0.000	0.000	0.000	0.000
207	A	510	ALA	0	0.042	0.016	47.591	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	511	VAL	0	-0.002	0.007	46.450	0.001	0.001	0.000	0.000	0.000	0.000
209	A	512	PRO	0	0.005	0.014	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	513	HIS	0	0.042	0.016	43.751	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	514	THR	0	-0.033	-0.033	38.729	0.002	0.002	0.000	0.000	0.000	0.000
212	A	515	THR	0	0.000	0.011	38.214	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	516	ARG	1	0.828	0.913	35.414	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	517	SER	0	-0.015	-0.009	37.148	0.001	0.001	0.000	0.000	0.000	0.000
215	A	518	ARG	1	0.833	0.905	39.354	0.001	0.001	0.000	0.000	0.000	0.000
216	A	519	ARG	1	0.990	0.998	34.179	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	520	ASP	-1	-0.825	-0.903	41.624	0.001	0.001	0.000	0.000	0.000	0.000
218	A	521	GLN	0	-0.096	-0.062	40.509	0.002	0.002	0.000	0.000	0.000	0.000
219	A	522	GLU	-1	-0.775	-0.851	40.999	0.012	0.012	0.000	0.000	0.000	0.000
220	A	523	VAL	0	-0.038	-0.024	45.545	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	524	ALA	0	-0.022	-0.009	48.231	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	525	GLY	0	0.076	0.033	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	526	ARG	1	0.766	0.863	47.890	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	527	ASP	-1	-0.809	-0.885	44.968	0.017	0.017	0.000	0.000	0.000	0.000
225	A	528	TYR	0	0.014	0.009	39.083	0.002	0.002	0.000	0.000	0.000	0.000
226	A	529	HIS	0	0.014	0.019	45.398	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	530	PHE	0	0.000	-0.006	41.364	0.000	0.000	0.000	0.000	0.000	0.000
228	A	531	VAL	0	0.001	0.004	43.613	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	532	SER	0	-0.005	-0.009	43.014	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	533	ARG	1	0.933	0.949	34.258	0.022	0.022	0.000	0.000	0.000	0.000
231	A	534	GLN	0	0.020	0.020	41.432	0.003	0.003	0.000	0.000	0.000	0.000
232	A	535	ALA	0	0.015	0.003	43.898	0.001	0.001	0.000	0.000	0.000	0.000
233	A	536	PHE	0	0.006	0.004	39.821	0.002	0.002	0.000	0.000	0.000	0.000
234	A	537	GLU	-1	-0.838	-0.938	39.044	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	538	ALA	0	-0.027	-0.003	42.562	0.001	0.001	0.000	0.000	0.000	0.000
236	A	539	ASP	-1	-0.809	-0.903	46.112	0.005	0.005	0.000	0.000	0.000	0.000
237	A	540	ILE	0	-0.051	-0.020	39.856	0.002	0.002	0.000	0.000	0.000	0.000
238	A	541	ALA	0	-0.022	-0.007	44.118	0.002	0.002	0.000	0.000	0.000	0.000
239	A	542	ALA	0	-0.046	-0.021	46.045	0.001	0.001	0.000	0.000	0.000	0.000
240	A	543	GLY	0	0.028	0.030	46.777	0.001	0.001	0.000	0.000	0.000	0.000
241	A	544	LYS	1	0.797	0.878	47.824	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	545	PHE	0	-0.050	-0.026	42.685	0.001	0.001	0.000	0.000	0.000	0.000
243	A	546	ILE	0	-0.007	0.011	44.765	0.001	0.001	0.000	0.000	0.000	0.000
244	A	547	GLU	-1	-0.828	-0.926	38.561	0.048	0.048	0.000	0.000	0.000	0.000
245	A	548	HIS	0	-0.016	-0.028	38.436	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	549	GLY	0	0.052	0.035	35.112	0.003	0.003	0.000	0.000	0.000	0.000
247	A	550	GLU	-1	-0.930	-0.963	30.385	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	551	PHE	0	0.006	-0.007	28.399	0.006	0.006	0.000	0.000	0.000	0.000
249	A	552	GLU	-1	-0.915	-0.955	28.177	0.008	0.008	0.000	0.000	0.000	0.000
250	A	553	LYS	1	0.948	0.983	25.847	0.058	0.058	0.000	0.000	0.000	0.000
251	A	554	ASN	0	-0.070	-0.032	30.635	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	555	LEU	0	0.053	0.033	33.954	0.003	0.003	0.000	0.000	0.000	0.000
253	A	556	TYR	0	-0.005	-0.007	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	557	GLY	0	0.077	0.019	38.351	0.001	0.001	0.000	0.000	0.000	0.000
255	A	558	THR	0	-0.054	-0.018	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	559	SER	0	0.038	0.036	44.605	0.001	0.001	0.000	0.000	0.000	0.000
257	A	560	ILE	0	0.070	0.027	47.792	0.002	0.002	0.000	0.000	0.000	0.000
258	A	561	ASP	-1	-0.868	-0.945	50.873	0.013	0.013	0.000	0.000	0.000	0.000
259	A	562	SER	0	-0.019	-0.020	49.711	0.000	0.000	0.000	0.000	0.000	0.000
260	A	563	VAL	0	0.011	0.001	49.887	0.001	0.001	0.000	0.000	0.000	0.000
261	A	564	ARG	1	0.842	0.901	52.489	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	565	GLN	0	-0.019	-0.012	54.659	0.000	0.000	0.000	0.000	0.000	0.000
263	A	566	VAL	0	-0.012	0.003	52.158	0.000	0.000	0.000	0.000	0.000	0.000
264	A	567	ILE	0	-0.003	0.010	55.561	0.000	0.000	0.000	0.000	0.000	0.000
265	A	568	ASN	0	-0.017	-0.011	57.706	0.000	0.000	0.000	0.000	0.000	0.000
266	A	569	SER	0	-0.031	-0.006	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	570	GLY	0	-0.022	-0.004	61.165	0.000	0.000	0.000	0.000	0.000	0.000
268	A	571	LYS	1	0.873	0.931	56.713	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	572	ILE	0	0.040	0.033	54.405	0.000	0.000	0.000	0.000	0.000	0.000
270	A	573	CYS	0	-0.018	-0.006	50.476	0.000	0.000	0.000	0.000	0.000	0.000
271	A	574	LEU	0	0.009	0.012	48.613	0.001	0.001	0.000	0.000	0.000	0.000
272	A	575	LEU	0	-0.019	-0.016	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	576	SER	0	-0.071	-0.050	42.004	0.003	0.003	0.000	0.000	0.000	0.000
274	A	577	LEU	0	-0.001	0.014	41.772	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	578	ARG	1	0.951	0.979	33.675	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	579	THR	0	0.019	-0.001	39.211	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	580	GLN	0	0.003	0.010	36.464	0.000	0.000	0.000	0.000	0.000	0.000
278	A	581	SER	0	0.043	0.002	41.124	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	582	LEU	0	-0.049	-0.021	43.726	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	583	LYN	0	0.076	0.034	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	584	THR	0	0.025	0.010	45.558	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	585	LEU	0	-0.041	-0.019	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	586	ARG	1	0.946	0.974	49.985	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	587	ASN	0	0.041	0.032	52.234	0.000	0.000	0.000	0.000	0.000	0.000
285	A	588	SER	0	-0.027	0.005	52.171	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	589	ASP	-1	-0.849	-0.912	54.708	0.018	0.018	0.000	0.000	0.000	0.000
287	A	590	LEU	0	-0.030	-0.032	52.141	0.000	0.000	0.000	0.000	0.000	0.000
288	A	591	LYS	1	0.881	0.967	56.253	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	592	PRO	0	0.030	0.024	52.374	0.000	0.000	0.000	0.000	0.000	0.000
290	A	593	TYR	0	0.011	0.013	53.650	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	594	ILE	0	-0.023	-0.007	48.568	0.001	0.001	0.000	0.000	0.000	0.000
292	A	595	ILE	0	-0.018	-0.011	49.408	0.000	0.000	0.000	0.000	0.000	0.000
293	A	596	PHE	0	0.039	0.024	43.299	0.001	0.001	0.000	0.000	0.000	0.000
294	A	597	ILE	0	-0.042	-0.028	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	598	ALA	0	0.041	0.017	43.746	0.004	0.004	0.000	0.000	0.000	0.000
296	A	599	PRO	0	-0.008	-0.006	40.205	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	600	PRO	0	-0.044	-0.015	43.294	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	601	SER	0	0.039	0.010	42.801	0.004	0.004	0.000	0.000	0.000	0.000
299	A	602	GLN	0	0.014	-0.018	36.297	0.006	0.006	0.000	0.000	0.000	0.000
300	A	603	GLU	-1	-0.866	-0.912	40.411	0.120	0.120	0.000	0.000	0.000	0.000
301	A	604	ARG	1	0.940	0.966	42.446	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	605	LEU	0	0.010	0.013	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	606	ARG	1	0.802	0.847	36.966	-0.129	-0.129	0.000	0.000	0.000	0.000
304	A	607	ALA	0	-0.029	-0.005	39.337	0.001	0.001	0.000	0.000	0.000	0.000
305	A	608	LEU	0	-0.057	-0.013	41.810	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	609	LEU	0	-0.041	-0.027	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	610	NME	0	-0.019	0.018	35.380	0.007	0.007	0.000	0.000	0.000	0.000
308	A	619	ACE	0	-0.040	-0.034	30.702	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	620	GLU	-1	-0.792	-0.877	25.775	0.287	0.287	0.000	0.000	0.000	0.000
310	A	621	LEU	0	0.039	-0.008	26.746	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	622	ARG	1	0.920	0.968	30.605	-0.181	-0.181	0.000	0.000	0.000	0.000
312	A	623	GLU	-1	-0.808	-0.878	32.541	0.136	0.136	0.000	0.000	0.000	0.000
313	A	624	ILE	0	0.035	0.020	28.837	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	625	ILE	0	-0.024	0.008	32.632	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	626	GLU	-1	-0.801	-0.902	35.166	0.106	0.106	0.000	0.000	0.000	0.000
316	A	627	LYS	1	0.863	0.890	34.090	-0.132	-0.132	0.000	0.000	0.000	0.000
317	A	628	THR	0	-0.015	-0.033	33.910	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	629	ARG	1	0.834	0.888	36.323	-0.088	-0.088	0.000	0.000	0.000	0.000
319	A	630	GLU	-1	-0.914	-0.947	39.523	0.077	0.077	0.000	0.000	0.000	0.000
320	A	631	MET	0	-0.002	0.052	36.212	0.000	0.000	0.000	0.000	0.000	0.000
321	A	632	GLU	-1	-0.887	-0.932	39.475	0.075	0.075	0.000	0.000	0.000	0.000
322	A	633	GLN	0	0.008	0.010	41.909	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	634	ASN	0	-0.018	-0.017	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	635	ASN	0	0.006	0.004	41.109	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	636	GLY	0	0.021	0.022	45.282	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	637	HIS	0	-0.025	-0.023	46.806	0.001	0.001	0.000	0.000	0.000	0.000
327	A	638	TYR	0	-0.039	-0.026	47.771	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	639	PHE	0	-0.015	-0.005	46.656	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	640	ASP	-1	-0.798	-0.890	51.631	0.038	0.038	0.000	0.000	0.000	0.000
330	A	641	THR	0	-0.086	-0.064	52.944	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	642	ALA	0	0.022	0.026	49.813	0.001	0.001	0.000	0.000	0.000	0.000
332	A	643	ILE	0	-0.041	-0.023	49.237	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	644	VAL	0	0.017	0.015	48.041	0.003	0.003	0.000	0.000	0.000	0.000
334	A	645	ASN	0	-0.006	-0.010	43.741	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	646	SER	0	-0.036	-0.038	47.072	0.002	0.002	0.000	0.000	0.000	0.000
336	A	647	ASP	-1	-0.903	-0.943	47.248	0.065	0.065	0.000	0.000	0.000	0.000
337	A	648	LEU	0	0.043	0.020	45.183	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	649	ASP	-1	-0.853	-0.926	48.365	0.049	0.049	0.000	0.000	0.000	0.000
339	A	650	LYS	1	0.896	0.951	51.742	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	651	ALA	0	0.028	0.008	49.202	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	652	TYR	0	-0.007	-0.005	50.568	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	653	GLN	0	0.007	-0.002	52.009	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	654	GLU	-1	-0.853	-0.899	53.720	0.044	0.044	0.000	0.000	0.000	0.000
344	A	655	LEU	0	0.021	0.013	49.897	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	656	LEU	0	0.021	0.008	53.913	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	657	ARG	1	0.802	0.891	56.724	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	658	LEU	0	-0.003	-0.003	54.492	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	659	ILE	0	0.006	0.000	53.384	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	660	ASN	0	-0.001	-0.006	57.915	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	661	LYS	1	0.789	0.890	61.001	-0.035	-0.035	0.000	0.000	0.000	0.000
351	A	662	LEU	0	0.020	0.006	58.072	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	663	ASP	-1	-0.871	-0.914	62.602	0.025	0.025	0.000	0.000	0.000	0.000
353	A	664	THR	0	-0.052	-0.030	65.417	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	665	GLU	-1	-0.835	-0.893	64.604	0.032	0.032	0.000	0.000	0.000	0.000
355	A	666	PRO	0	-0.009	0.007	65.466	0.001	0.001	0.000	0.000	0.000	0.000
356	A	667	GLN	0	-0.020	-0.016	61.756	0.001	0.001	0.000	0.000	0.000	0.000
357	A	668	TRP	0	0.019	0.005	62.538	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	669	VAL	0	-0.020	-0.011	60.455	0.001	0.001	0.000	0.000	0.000	0.000
359	A	670	PRO	0	0.099	0.031	58.421	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	671	SER	0	-0.029	-0.036	61.766	0.000	0.000	0.000	0.000	0.000	0.000
361	A	672	THR	0	0.014	0.003	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	673	TRP	0	-0.050	-0.031	55.275	0.000	0.000	0.000	0.000	0.000	0.000
363	A	674	LEU	0	-0.094	-0.056	61.903	0.000	0.000	0.000	0.000	0.000	0.000
364	A	675	ARG	0	-0.096	-0.052	65.109	-0.004	-0.004	0.000	0.000	0.000	0.000
365	C	67	SER	0	0.021	-0.001	34.862	-0.002	-0.002	0.000	0.000	0.000	0.000
366	C	68	SER	0	-0.054	-0.016	31.585	0.009	0.009	0.000	0.000	0.000	0.000
367	C	69	ARG	1	0.871	0.900	26.187	-0.233	-0.233	0.000	0.000	0.000	0.000
368	C	70	VAL	0	0.038	0.024	27.696	-0.017	-0.017	0.000	0.000	0.000	0.000
369	C	71	PRO	0	-0.050	-0.022	28.148	0.014	0.014	0.000	0.000	0.000	0.000
370	C	72	ASP	-1	-0.762	-0.868	25.935	0.190	0.190	0.000	0.000	0.000	0.000
371	C	73	LEU	0	-0.015	0.006	24.055	-0.007	-0.007	0.000	0.000	0.000	0.000
372	C	74	LEU	0	-0.019	-0.005	25.822	0.002	0.002	0.000	0.000	0.000	0.000
373	C	75	VAL	-1	-0.824	-0.917	21.944	0.109	0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:248:GLN )