FMO DATABASE

FMODB ID: 1JR2Z

Calculation Name: 7JZN-AE-EM219

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 7JZN

Chain ID: AE

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-04-08

Reference: K. Watanabe, C. Watanabe, T. Honma, Y.S. Tian, Y. Kawashima, N. Kawashita, T. Takagi, K. Fukuzawa, Intermolecular interaction analyses on SARS-CoV-2 receptor binding domain and human angiotensin-converting enzyme 2 receptor-blocking antibody/peptide using fragment molecular orbital calculation, J. Phys. Chem. Lett. 2021, 12, 16, 4059-4066

DOI: 10.1021/acs.jpclett.1c00663

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	Manual
Number of fragment	256
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3537010.24112
FMO2-HF: Nuclear repulsion	3432023.891484
FMO2-HF: Total energy	-104986.349636
FMO2-MP2: Total energy	-105291.426578

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191,256 : frag 192-255)

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.
-765.1978	-710.1627	184.1421	-90.9988	-148.1784	-0.4198

Interactive mode: IFIE and PIEDA for fragment #1(A:333:THR )

Summations of interaction energy for fragment #1(A:333:THR )

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.
1.38	2.844	-0.005	-0.501	-0.957	0.003

Interaction energy analysis for fragmet #1(A:333:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.004

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	335	LEU	0	0.045	0.026	3.849	1.579	2.750	-0.009	-0.444	-0.718	0.003
4	A	361	CYS	0	-0.064	-0.010	5.729	0.506	0.506	0.000	0.000	0.000	0.000
5	A	337	PRO	0	0.038	0.039	9.684	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.036	-0.012	12.200	0.066	0.066	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.049	0.028	14.088	0.033	0.033	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.905	-0.959	13.731	-0.390	-0.390	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.064	-0.022	17.307	0.046	0.046	0.000	0.000	0.000	0.000
10	A	342	PHE	0	0.024	-0.021	17.818	0.018	0.018	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.288	-0.218	18.282	0.044	0.044	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.008	0.028	20.914	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.028	-0.003	22.244	0.021	0.021	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.927	0.965	25.478	0.129	0.129	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.051	0.032	23.593	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	348	ALA	0	-0.023	0.002	27.464	0.002	0.002	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.026	0.006	29.390	0.000	0.000	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.005	0.018	32.185	0.004	0.004	0.000	0.000	0.000	0.000
19	A	351	TYR	0	0.006	0.010	33.331	0.006	0.006	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.042	-0.017	32.626	0.005	0.005	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.029	0.022	26.756	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	354	ASN	0	-0.013	-0.009	22.948	0.018	0.018	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.863	0.954	22.709	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.868	0.938	15.939	0.212	0.212	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.906	0.948	16.231	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	358	ILE	0	-0.015	-0.004	12.313	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	359	SER	0	-0.012	-0.045	11.880	0.039	0.039	0.000	0.000	0.000	0.000
28	A	360	ASN	0	0.007	-0.006	7.884	-0.304	-0.304	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.046	0.028	3.842	-0.321	-0.028	0.004	-0.057	-0.239	0.000
30	A	363	ALA	0	-0.011	-0.029	6.634	-0.639	-0.639	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.837	-0.912	10.025	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.065	0.006	11.463	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.015	-0.009	14.747	0.008	0.008	0.000	0.000	0.000	0.000
34	A	367	VAL	0	-0.046	-0.019	12.724	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.048	-0.015	15.930	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.004	-0.016	18.568	0.005	0.005	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.024	-0.024	19.565	0.008	0.008	0.000	0.000	0.000	0.000
38	A	371	SER	0	0.017	0.037	20.201	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.024	-0.014	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.021	-0.015	23.020	0.008	0.008	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.047	-0.015	20.957	0.004	0.004	0.000	0.000	0.000	0.000
42	A	375	SER	0	0.049	0.022	26.444	0.003	0.003	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.108	-0.059	28.366	0.011	0.011	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.090	0.035	20.117	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.901	0.961	26.229	0.010	0.010	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.078	-0.017	21.887	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.047	0.019	26.214	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.079	0.034	26.277	0.010	0.010	0.000	0.000	0.000	0.000
49	A	382	VAL	0	-0.017	-0.007	21.153	0.014	0.014	0.000	0.000	0.000	0.000
50	A	383	SER	0	-0.002	-0.001	23.990	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.052	0.005	21.813	0.014	0.014	0.000	0.000	0.000	0.000
52	A	385	THR	0	-0.026	-0.020	20.319	0.006	0.006	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.977	0.993	19.653	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	387	LEU	0	-0.030	-0.006	17.047	0.031	0.031	0.000	0.000	0.000	0.000
55	A	388	ASN	0	0.024	0.000	13.932	0.057	0.057	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.879	-0.938	13.808	0.197	0.197	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.056	-0.016	16.104	0.037	0.037	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.064	-0.033	8.746	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.059	0.022	13.897	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	393	THR	0	0.027	0.024	14.185	0.091	0.091	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.065	-0.034	14.799	0.009	0.009	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.032	0.032	15.294	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.009	0.000	17.051	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.038	0.017	18.687	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.768	-0.852	20.557	0.032	0.032	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.034	-0.012	23.253	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	400	PHE	0	0.013	-0.020	25.138	0.002	0.002	0.000	0.000	0.000	0.000
68	A	401	VAL	0	0.002	0.013	28.825	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.008	0.007	31.504	0.006	0.006	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.843	0.906	34.518	0.018	0.018	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.038	0.012	35.319	0.003	0.003	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.822	-0.889	36.391	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.776	-0.876	36.884	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	407	VAL	0	-0.007	0.002	31.545	0.004	0.004	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.836	0.901	33.564	0.014	0.014	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.050	0.021	35.999	0.005	0.005	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.045	-0.008	29.535	0.005	0.005	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.008	-0.017	31.200	0.001	0.001	0.000	0.000	0.000	0.000
79	A	412	PRO	0	0.016	0.027	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.000	-0.008	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.117	-0.036	36.010	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	415	THR	0	-0.025	-0.047	38.256	0.002	0.002	0.000	0.000	0.000	0.000
83	A	416	GLY	0	0.054	0.030	40.530	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.824	0.903	40.479	0.015	0.015	0.000	0.000	0.000	0.000
85	A	418	ILE	0	-0.047	-0.011	35.037	0.000	0.000	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.038	0.030	36.083	0.002	0.002	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.781	-0.867	37.164	0.017	0.017	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.037	-0.034	39.583	0.002	0.002	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.062	-0.031	35.540	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	423	TYR	0	0.005	-0.056	26.740	0.000	0.000	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.938	1.008	33.353	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	425	LEU	0	-0.013	0.001	28.244	0.006	0.006	0.000	0.000	0.000	0.000
93	A	426	PRO	0	-0.003	-0.007	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.840	-0.945	32.362	0.042	0.042	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.932	-0.960	31.707	0.084	0.084	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.055	-0.025	25.006	0.010	0.010	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.003	0.005	23.671	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.003	-0.006	22.744	0.014	0.014	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.013	0.017	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.022	-0.007	20.800	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.017	0.003	24.928	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	436	TRP	0	0.016	0.005	23.132	0.002	0.002	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.005	0.003	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.004	-0.026	29.576	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.025	0.015	31.270	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.050	-0.029	30.985	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.028	-0.003	27.491	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.737	-0.804	30.927	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	443	SER	0	0.000	-0.010	33.496	0.007	0.007	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.886	0.950	37.098	0.060	0.060	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.009	-0.013	39.557	0.004	0.004	0.000	0.000	0.000	0.000
112	A	446	GLY	0	-0.005	0.002	42.962	0.003	0.003	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.076	0.061	42.363	0.002	0.002	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.136	-0.096	35.279	0.001	0.001	0.000	0.000	0.000	0.000
115	A	449	TYR	0	0.020	-0.004	38.545	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.065	-0.039	36.041	0.002	0.002	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.048	-0.033	30.865	0.000	0.000	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.008	-0.001	36.286	0.003	0.003	0.000	0.000	0.000	0.000
119	A	453	TYR	0	0.019	-0.023	36.609	0.000	0.000	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.784	0.865	38.780	0.001	0.001	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.026	0.004	40.950	0.001	0.001	0.000	0.000	0.000	0.000
122	A	456	PHE	0	0.007	0.001	44.260	0.002	0.002	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.770	0.851	39.258	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.843	0.916	44.956	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.004	0.013	43.908	0.001	0.001	0.000	0.000	0.000	0.000
126	A	460	ASN	0	0.046	0.015	41.118	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.084	-0.016	35.322	0.002	0.002	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.882	0.932	35.882	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	463	PRO	0	0.039	-0.003	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	464	PHE	0	-0.023	-0.009	26.607	0.006	0.006	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.810	-0.881	30.592	0.032	0.032	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.856	0.903	29.457	0.001	0.001	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.795	-0.875	33.141	0.008	0.008	0.000	0.000	0.000	0.000
134	A	468	ILE	0	0.016	0.009	33.612	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	469	SER	0	0.001	0.009	36.975	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	470	THR	0	0.021	-0.002	40.612	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.905	-0.935	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	472	ILE	0	-0.043	-0.021	46.266	0.000	0.000	0.000	0.000	0.000	0.000
139	A	473	TYR	0	-0.011	-0.005	47.693	0.002	0.002	0.000	0.000	0.000	0.000
140	A	474	GLN	0	-0.016	-0.034	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	475	ALA	0	-0.001	-0.001	52.861	0.001	0.001	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.021	0.024	54.477	0.000	0.000	0.000	0.000	0.000	0.000
143	A	477	SER	0	0.008	-0.001	57.362	0.001	0.001	0.000	0.000	0.000	0.000
144	A	478	THR	0	-0.036	-0.013	59.588	0.001	0.001	0.000	0.000	0.000	0.000
145	A	479	PRO	0	0.013	-0.001	56.176	0.000	0.000	0.000	0.000	0.000	0.000
146	A	488	CYS	0	0.031	0.042	53.110	0.001	0.001	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.051	-0.024	53.845	0.000	0.000	0.000	0.000	0.000	0.000
148	A	482	GLY	0	0.080	0.053	50.491	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.074	-0.041	51.310	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.858	-0.928	50.867	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	485	GLY	0	-0.006	-0.018	53.890	0.000	0.000	0.000	0.000	0.000	0.000
152	A	486	PHE	0	-0.034	-0.014	56.742	0.000	0.000	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.007	0.002	56.450	0.002	0.002	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.019	-0.015	50.527	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.058	0.013	43.031	0.002	0.002	0.000	0.000	0.000	0.000
156	A	491	PRO	0	-0.052	-0.011	43.641	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.033	-0.014	39.422	0.001	0.001	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.023	0.007	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	494	SER	0	0.022	0.009	40.813	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.024	-0.050	36.164	0.001	0.001	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.030	0.022	40.533	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.021	-0.010	35.795	0.000	0.000	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.054	0.006	39.834	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	499	PRO	0	-0.027	-0.013	39.238	0.000	0.000	0.000	0.000	0.000	0.000
165	A	500	THR	0	0.003	-0.003	40.261	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	501	ASN	0	-0.031	0.002	41.056	0.003	0.003	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.051	0.025	41.872	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.009	-0.016	37.528	0.000	0.000	0.000	0.000	0.000	0.000
169	A	504	GLY	0	0.001	0.002	38.705	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	505	TYR	0	0.028	-0.004	40.517	0.003	0.003	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.034	0.002	36.668	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	507	PRO	0	0.001	0.008	33.568	0.005	0.005	0.000	0.000	0.000	0.000
173	A	508	TYR	0	-0.018	-0.006	31.333	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.764	0.865	25.880	0.128	0.128	0.000	0.000	0.000	0.000
175	A	510	VAL	0	0.015	-0.005	27.158	0.000	0.000	0.000	0.000	0.000	0.000
176	A	511	VAL	0	-0.012	-0.016	20.639	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.009	0.003	23.948	0.003	0.003	0.000	0.000	0.000	0.000
178	A	513	LEU	0	-0.011	0.001	17.852	0.001	0.001	0.000	0.000	0.000	0.000
179	A	514	SER	0	-0.008	-0.024	21.271	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	515	PHE	0	-0.029	-0.019	16.640	0.012	0.012	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.843	-0.904	19.245	0.163	0.163	0.000	0.000	0.000	0.000
182	A	517	LEU	0	-0.006	-0.008	18.795	0.053	0.053	0.000	0.000	0.000	0.000
183	A	518	LEU	0	0.013	0.009	20.449	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	519	HIS	0	0.012	0.011	20.981	0.039	0.039	0.000	0.000	0.000	0.000
185	A	520	ALA	0	-0.020	-0.021	19.425	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	521	PRO	0	-0.001	0.006	14.569	0.009	0.009	0.000	0.000	0.000	0.000
187	A	522	ALA	0	0.013	0.002	12.937	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.073	-0.041	10.525	0.123	0.123	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.012	0.009	9.420	0.301	0.301	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.116	0.071	9.162	0.098	0.098	0.000	0.000	0.000	0.000
191	A	527	PRO	0	-0.098	-0.040	8.077	0.056	0.056	0.000	0.000	0.000	0.000
192	E	1	ASN	0	-0.021	-0.024	46.095	0.002	0.002	0.000	0.000	0.000	0.000
193	E	2	ASP	-1	-0.809	-0.930	49.950	-0.026	-0.026	0.000	0.000	0.000	0.000
194	E	3	ASP	-1	-0.753	-0.826	44.959	-0.038	-0.038	0.000	0.000	0.000	0.000
195	E	4	GLU	-1	-0.829	-0.915	44.555	-0.037	-0.037	0.000	0.000	0.000	0.000
196	E	5	LEU	0	-0.005	0.012	46.564	0.002	0.002	0.000	0.000	0.000	0.000
197	E	6	HIS	0	0.026	0.019	46.534	0.001	0.001	0.000	0.000	0.000	0.000
198	E	7	MET	0	-0.058	-0.016	42.913	0.001	0.001	0.000	0.000	0.000	0.000
199	E	8	LEU	0	0.022	0.014	45.696	0.002	0.002	0.000	0.000	0.000	0.000
200	E	9	MET	0	-0.024	0.005	48.044	0.003	0.003	0.000	0.000	0.000	0.000
201	E	10	THR	0	-0.002	-0.007	45.583	0.002	0.002	0.000	0.000	0.000	0.000
202	E	11	ASP	-1	-0.875	-0.922	44.056	-0.010	-0.010	0.000	0.000	0.000	0.000
203	E	12	LEU	0	0.020	0.008	46.678	0.002	0.002	0.000	0.000	0.000	0.000
204	E	13	VAL	0	-0.027	-0.014	49.727	0.002	0.002	0.000	0.000	0.000	0.000
205	E	14	TYR	0	-0.034	-0.016	44.023	0.001	0.001	0.000	0.000	0.000	0.000
206	E	15	GLU	-1	-0.832	-0.937	46.039	0.002	0.002	0.000	0.000	0.000	0.000
207	E	16	ALA	0	-0.009	-0.004	49.414	0.002	0.002	0.000	0.000	0.000	0.000
208	E	17	LEU	0	-0.035	-0.029	50.294	0.001	0.001	0.000	0.000	0.000	0.000
209	E	18	HIS	0	-0.029	0.011	46.258	0.002	0.002	0.000	0.000	0.000	0.000
210	E	19	PHE	0	-0.005	-0.020	49.761	0.002	0.002	0.000	0.000	0.000	0.000
211	E	20	ALA	0	-0.012	0.004	53.503	0.000	0.000	0.000	0.000	0.000	0.000
212	E	21	LYS	1	0.833	0.923	52.596	-0.007	-0.007	0.000	0.000	0.000	0.000
213	E	22	ASP	-1	-0.880	-0.932	57.356	0.006	0.006	0.000	0.000	0.000	0.000
214	E	23	GLU	-1	-0.852	-0.932	57.876	0.004	0.004	0.000	0.000	0.000	0.000
215	E	24	GLU	-1	-0.926	-0.965	60.067	-0.002	-0.002	0.000	0.000	0.000	0.000
216	E	25	ILE	0	0.013	0.015	57.639	-0.001	-0.001	0.000	0.000	0.000	0.000
217	E	26	LYS	1	0.887	0.933	54.265	-0.007	-0.007	0.000	0.000	0.000	0.000
218	E	27	LYS	1	0.858	0.936	57.133	0.001	0.001	0.000	0.000	0.000	0.000
219	E	28	ARG	1	0.845	0.906	59.665	0.004	0.004	0.000	0.000	0.000	0.000
220	E	29	VAL	0	0.040	0.018	53.704	-0.001	-0.001	0.000	0.000	0.000	0.000
221	E	30	PHE	0	0.021	-0.002	51.711	-0.001	-0.001	0.000	0.000	0.000	0.000
222	E	31	GLN	0	-0.018	-0.005	55.909	-0.002	-0.002	0.000	0.000	0.000	0.000
223	E	32	LEU	0	-0.027	-0.010	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
224	E	33	PHE	0	0.080	0.028	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
225	E	34	GLU	-1	-0.770	-0.839	53.995	-0.011	-0.011	0.000	0.000	0.000	0.000
226	E	35	LEU	0	-0.065	-0.039	55.779	-0.001	-0.001	0.000	0.000	0.000	0.000
227	E	36	ALA	0	0.039	0.010	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
228	E	37	ASP	-1	-0.833	-0.893	50.725	-0.020	-0.020	0.000	0.000	0.000	0.000
229	E	38	LYS	1	0.855	0.898	52.905	0.011	0.011	0.000	0.000	0.000	0.000
230	E	39	ALA	0	-0.051	-0.020	55.948	-0.001	-0.001	0.000	0.000	0.000	0.000
231	E	40	TYR	0	-0.030	-0.033	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
232	E	41	LYS	1	0.813	0.891	49.939	0.018	0.018	0.000	0.000	0.000	0.000
233	E	42	ASN	0	-0.035	-0.005	52.829	-0.001	-0.001	0.000	0.000	0.000	0.000
234	E	43	ASN	0	-0.027	-0.003	51.831	-0.001	-0.001	0.000	0.000	0.000	0.000
235	E	44	ASP	-1	-0.817	-0.897	55.218	-0.020	-0.020	0.000	0.000	0.000	0.000
236	E	45	ARG	1	0.837	0.890	52.607	0.027	0.027	0.000	0.000	0.000	0.000
237	E	46	GLN	0	-0.016	-0.015	57.069	0.001	0.001	0.000	0.000	0.000	0.000
238	E	47	LYS	1	0.825	0.895	59.503	0.019	0.019	0.000	0.000	0.000	0.000
239	E	48	LEU	0	0.025	0.020	51.722	0.001	0.001	0.000	0.000	0.000	0.000
240	E	49	GLU	-1	-0.801	-0.888	55.526	-0.021	-0.021	0.000	0.000	0.000	0.000
241	E	50	LYS	1	0.941	0.970	57.157	0.014	0.014	0.000	0.000	0.000	0.000
242	E	51	VAL	0	-0.047	-0.020	55.427	0.001	0.001	0.000	0.000	0.000	0.000
243	E	52	VAL	0	0.023	0.012	52.829	0.001	0.001	0.000	0.000	0.000	0.000
244	E	53	GLU	-1	-0.834	-0.897	55.427	-0.013	-0.013	0.000	0.000	0.000	0.000
245	E	54	GLU	-1	-0.804	-0.880	58.346	-0.006	-0.006	0.000	0.000	0.000	0.000
246	E	55	LEU	0	-0.010	-0.020	53.308	0.001	0.001	0.000	0.000	0.000	0.000
247	E	56	LYS	1	0.842	0.909	54.189	0.015	0.015	0.000	0.000	0.000	0.000
248	E	57	GLU	-1	-0.827	-0.917	56.158	-0.005	-0.005	0.000	0.000	0.000	0.000
249	E	58	LEU	0	-0.098	-0.030	57.836	0.001	0.001	0.000	0.000	0.000	0.000
250	E	59	LEU	0	0.012	-0.002	51.394	0.001	0.001	0.000	0.000	0.000	0.000
251	E	60	GLU	-1	-0.860	-0.909	55.909	-0.003	-0.003	0.000	0.000	0.000	0.000
252	E	61	ARG	1	0.792	0.873	57.781	0.006	0.006	0.000	0.000	0.000	0.000
253	E	62	LEU	0	-0.070	-0.032	56.063	0.001	0.001	0.000	0.000	0.000	0.000
254	E	63	LEU	0	-0.060	-0.011	52.895	0.001	0.001	0.000	0.000	0.000	0.000
255	E	64	SER	0	-0.115	-0.069	56.343	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1306	NAG	0	0.272	0.222	15.084	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:333:THR )