FMO DATABASE

FMODB ID: GQ1L1

Calculation Name: 7JZL-CG-EM218

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7JZL

Chain ID: CG

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	247
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3307231.155661
FMO2-HF: Nuclear repulsion	3205848.861227
FMO2-HF: Total energy	-101382.294434
FMO2-MP2: Total energy	-101675.198973

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191,247 : frag 192-246)

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.
-950.6816	-914.9544	204.5718	-89.1940	-151.1050	-0.6563

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

Summations of interaction energy for fragment #1(C: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.
-1.169	2.028	2.935	-2.056	-4.074	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	C	335	LEU	0	0.030	0.018	2.323	-0.828	1.108	1.185	-1.061	-2.059	0.000
4	C	361	CYS	0	-0.061	-0.002	4.781	1.110	1.182	-0.002	-0.010	-0.060	0.000
5	C	337	PRO	0	0.036	0.030	8.209	-0.014	-0.014	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.021	-0.014	9.215	0.234	0.234	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.026	0.015	12.029	0.134	0.134	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.864	-0.927	13.911	-0.545	-0.545	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.066	-0.029	16.009	0.081	0.081	0.000	0.000	0.000	0.000
10	C	342	PHE	0	-0.008	-0.008	16.090	0.053	0.053	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.274	-0.217	16.608	0.074	0.074	0.000	0.000	0.000	0.000
12	C	344	ALA	0	-0.001	0.022	18.420	0.015	0.015	0.000	0.000	0.000	0.000
13	C	345	THR	0	0.010	-0.001	20.748	0.024	0.024	0.000	0.000	0.000	0.000
14	C	346	ARG	1	0.915	0.963	23.745	0.198	0.198	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.024	0.023	24.291	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	348	ALA	0	-0.006	-0.005	25.734	0.018	0.018	0.000	0.000	0.000	0.000
17	C	349	SER	0	0.035	0.009	27.955	0.002	0.002	0.000	0.000	0.000	0.000
18	C	350	VAL	0	-0.024	-0.006	29.961	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	351	TYR	0	0.003	0.009	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	352	ALA	0	-0.065	-0.018	31.765	0.003	0.003	0.000	0.000	0.000	0.000
21	C	353	TRP	0	-0.029	0.010	25.158	-0.018	-0.018	0.000	0.000	0.000	0.000
22	C	354	ASN	0	-0.001	-0.014	22.843	0.019	0.019	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.813	0.891	21.612	0.206	0.206	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.868	0.935	15.380	0.560	0.560	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.874	0.918	16.617	0.223	0.223	0.000	0.000	0.000	0.000
26	C	358	ILE	0	-0.022	-0.009	11.443	-0.049	-0.049	0.000	0.000	0.000	0.000
27	C	359	SER	0	0.010	-0.015	12.667	0.073	0.073	0.000	0.000	0.000	0.000
28	C	360	ASN	0	-0.031	-0.015	9.996	0.010	0.010	0.000	0.000	0.000	0.000
29	C	362	VAL	0	0.024	0.013	2.278	-1.041	-0.073	1.753	-0.957	-1.763	-0.003
30	C	363	ALA	0	0.026	-0.009	5.213	-0.421	-0.423	-0.001	-0.002	0.005	0.000
31	C	364	ASP	-1	-0.832	-0.903	5.081	-0.784	-0.784	0.000	0.000	0.000	0.000
32	C	365	TYR	0	0.030	0.001	7.068	0.081	0.081	0.000	0.000	0.000	0.000
33	C	366	SER	0	0.017	-0.010	8.700	0.145	0.145	0.000	0.000	0.000	0.000
34	C	367	VAL	0	-0.046	-0.001	8.098	0.098	0.098	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.026	-0.011	11.076	0.074	0.074	0.000	0.000	0.000	0.000
36	C	369	TYR	0	-0.008	-0.021	13.958	0.080	0.080	0.000	0.000	0.000	0.000
37	C	370	ASN	0	-0.041	-0.040	13.837	0.023	0.023	0.000	0.000	0.000	0.000
38	C	371	SER	0	-0.008	-0.001	15.629	0.015	0.015	0.000	0.000	0.000	0.000
39	C	372	ALA	0	-0.042	-0.020	16.956	0.023	0.023	0.000	0.000	0.000	0.000
40	C	373	SER	0	0.022	0.029	19.181	0.018	0.018	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.032	-0.008	16.753	0.002	0.002	0.000	0.000	0.000	0.000
42	C	375	SER	0	0.037	0.016	22.264	0.012	0.012	0.000	0.000	0.000	0.000
43	C	376	THR	0	-0.071	-0.042	24.103	0.019	0.019	0.000	0.000	0.000	0.000
44	C	377	PHE	0	0.060	0.026	15.630	-0.018	-0.018	0.000	0.000	0.000	0.000
45	C	378	LYS	1	0.908	0.979	21.628	0.181	0.181	0.000	0.000	0.000	0.000
46	C	432	CYS	0	-0.107	-0.022	17.615	0.003	0.003	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.021	-0.015	21.793	0.032	0.032	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.082	0.042	22.571	-0.013	-0.013	0.000	0.000	0.000	0.000
49	C	382	VAL	0	0.009	0.007	18.335	0.010	0.010	0.000	0.000	0.000	0.000
50	C	383	SER	0	-0.018	-0.021	19.555	0.002	0.002	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.066	0.017	17.992	-0.014	-0.014	0.000	0.000	0.000	0.000
52	C	385	THR	0	-0.037	-0.024	15.884	-0.031	-0.031	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.919	0.961	15.376	0.152	0.152	0.000	0.000	0.000	0.000
54	C	387	LEU	0	0.009	0.007	13.473	0.009	0.009	0.000	0.000	0.000	0.000
55	C	388	ASN	0	-0.005	-0.031	9.437	-0.146	-0.146	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.883	-0.934	9.641	-0.244	-0.244	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.056	-0.014	12.194	0.061	0.061	0.000	0.000	0.000	0.000
58	C	525	CYS	0	-0.024	-0.013	7.867	0.125	0.125	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.002	-0.008	12.826	0.047	0.047	0.000	0.000	0.000	0.000
60	C	393	THR	0	0.003	0.005	14.212	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	394	ASN	0	0.008	-0.015	15.337	-0.032	-0.032	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.003	0.015	13.533	0.009	0.009	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.086	-0.068	15.975	-0.022	-0.022	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.015	0.009	16.523	0.004	0.004	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.718	-0.801	18.596	-0.241	-0.241	0.000	0.000	0.000	0.000
66	C	399	SER	0	-0.027	-0.012	21.527	0.006	0.006	0.000	0.000	0.000	0.000
67	C	400	PHE	0	0.010	-0.016	23.267	0.021	0.021	0.000	0.000	0.000	0.000
68	C	401	VAL	0	-0.013	0.014	26.533	-0.009	-0.009	0.000	0.000	0.000	0.000
69	C	402	ILE	0	-0.016	-0.009	29.164	0.011	0.011	0.000	0.000	0.000	0.000
70	C	403	ARG	1	0.878	0.916	31.731	0.102	0.102	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.054	0.022	32.336	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.859	-0.914	33.309	-0.107	-0.107	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.817	-0.906	33.802	-0.111	-0.111	0.000	0.000	0.000	0.000
74	C	407	VAL	0	-0.031	-0.008	28.129	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.795	0.874	30.035	0.099	0.099	0.000	0.000	0.000	0.000
76	C	409	GLN	0	-0.015	-0.006	32.474	0.007	0.007	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.057	-0.012	26.485	0.000	0.000	0.000	0.000	0.000	0.000
78	C	411	ALA	0	-0.002	-0.018	27.752	-0.013	-0.013	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.009	0.007	27.719	0.006	0.006	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.017	0.021	30.677	0.002	0.002	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.083	-0.028	32.946	0.012	0.012	0.000	0.000	0.000	0.000
82	C	415	THR	0	-0.042	-0.032	35.055	0.001	0.001	0.000	0.000	0.000	0.000
83	C	416	GLY	0	0.021	0.004	37.770	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	417	LYS	1	0.821	0.915	37.835	0.096	0.096	0.000	0.000	0.000	0.000
85	C	418	ILE	0	0.005	0.013	32.068	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.042	0.029	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.786	-0.904	34.177	-0.097	-0.097	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.011	-0.019	37.001	0.004	0.004	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.051	-0.028	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	423	TYR	0	0.021	-0.034	24.654	-0.005	-0.005	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.874	0.962	31.087	0.107	0.107	0.000	0.000	0.000	0.000
92	C	425	LEU	0	-0.006	-0.004	25.636	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.021	-0.008	27.688	0.009	0.009	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.867	-0.955	29.673	-0.110	-0.110	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.933	-0.963	29.237	-0.114	-0.114	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.046	-0.018	22.253	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	430	THR	0	-0.006	-0.002	20.609	0.003	0.003	0.000	0.000	0.000	0.000
98	C	431	GLY	0	0.037	0.012	19.381	-0.014	-0.014	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.035	0.019	19.679	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.035	-0.006	17.133	0.007	0.007	0.000	0.000	0.000	0.000
101	C	435	ALA	0	0.032	0.007	21.234	0.004	0.004	0.000	0.000	0.000	0.000
102	C	436	TRP	0	0.001	-0.002	20.732	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.012	0.004	25.182	0.002	0.002	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.035	0.008	26.460	-0.014	-0.014	0.000	0.000	0.000	0.000
105	C	439	ASN	0	0.023	0.007	28.675	0.004	0.004	0.000	0.000	0.000	0.000
106	C	440	ASN	0	-0.040	-0.028	30.441	0.010	0.010	0.000	0.000	0.000	0.000
107	C	441	LEU	0	-0.049	-0.012	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.737	-0.853	28.073	-0.215	-0.215	0.000	0.000	0.000	0.000
109	C	443	SER	0	0.001	0.003	31.128	0.006	0.006	0.000	0.000	0.000	0.000
110	C	444	LYS	1	0.888	0.955	34.832	0.103	0.103	0.000	0.000	0.000	0.000
111	C	445	VAL	0	0.052	0.014	37.515	0.003	0.003	0.000	0.000	0.000	0.000
112	C	446	GLY	0	0.022	0.010	40.994	0.000	0.000	0.000	0.000	0.000	0.000
113	C	447	GLY	0	0.064	0.037	40.115	0.002	0.002	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.124	-0.091	33.278	0.006	0.006	0.000	0.000	0.000	0.000
115	C	449	TYR	0	0.024	0.018	36.591	-0.008	-0.008	0.000	0.000	0.000	0.000
116	C	450	ASN	0	-0.091	-0.047	34.528	0.005	0.005	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.019	-0.004	30.293	-0.007	-0.007	0.000	0.000	0.000	0.000
118	C	452	LEU	0	0.022	0.012	34.554	0.006	0.006	0.000	0.000	0.000	0.000
119	C	453	TYR	0	0.002	-0.012	34.689	-0.009	-0.009	0.000	0.000	0.000	0.000
120	C	454	ARG	1	0.803	0.887	36.392	0.110	0.110	0.000	0.000	0.000	0.000
121	C	455	LEU	0	-0.022	-0.002	39.141	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	456	PHE	0	0.051	0.027	42.027	0.002	0.002	0.000	0.000	0.000	0.000
123	C	457	ARG	1	0.798	0.875	39.236	0.086	0.086	0.000	0.000	0.000	0.000
124	C	458	LYS	1	0.926	0.971	43.763	0.061	0.061	0.000	0.000	0.000	0.000
125	C	459	SER	0	-0.006	-0.006	43.121	0.002	0.002	0.000	0.000	0.000	0.000
126	C	460	ASN	0	0.005	0.013	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	461	LEU	0	-0.050	-0.009	34.318	0.005	0.005	0.000	0.000	0.000	0.000
128	C	462	LYS	1	0.917	0.948	34.359	0.088	0.088	0.000	0.000	0.000	0.000
129	C	463	PRO	0	0.042	0.000	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
130	C	464	PHE	0	-0.011	-0.013	24.781	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	465	GLU	-1	-0.896	-0.932	28.983	-0.109	-0.109	0.000	0.000	0.000	0.000
132	C	466	ARG	1	0.855	0.924	28.000	0.158	0.158	0.000	0.000	0.000	0.000
133	C	467	ASP	-1	-0.770	-0.858	32.302	-0.089	-0.089	0.000	0.000	0.000	0.000
134	C	468	ILE	0	0.025	0.002	33.007	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	469	SER	0	-0.011	-0.002	36.109	0.003	0.003	0.000	0.000	0.000	0.000
136	C	470	THR	0	0.017	-0.012	39.951	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	471	GLU	-1	-0.940	-0.941	42.413	-0.060	-0.060	0.000	0.000	0.000	0.000
138	C	472	ILE	0	-0.004	-0.011	45.483	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	473	TYR	0	-0.042	-0.022	46.277	0.001	0.001	0.000	0.000	0.000	0.000
140	C	474	GLN	0	-0.017	-0.027	48.186	0.001	0.001	0.000	0.000	0.000	0.000
141	C	475	ALA	0	-0.046	-0.046	51.140	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	476	GLY	0	0.012	0.020	52.311	0.001	0.001	0.000	0.000	0.000	0.000
143	C	477	SER	0	-0.063	-0.049	55.783	0.000	0.000	0.000	0.000	0.000	0.000
144	C	478	THR	0	-0.031	-0.003	58.313	0.001	0.001	0.000	0.000	0.000	0.000
145	C	479	PRO	0	-0.022	-0.019	56.074	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	488	CYS	0	0.056	0.049	52.343	0.000	0.000	0.000	0.000	0.000	0.000
147	C	481	ASN	0	-0.086	-0.048	55.232	0.000	0.000	0.000	0.000	0.000	0.000
148	C	482	GLY	0	0.050	0.034	51.691	0.001	0.001	0.000	0.000	0.000	0.000
149	C	483	VAL	0	-0.058	-0.021	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	484	GLU	-1	-0.825	-0.919	49.284	-0.068	-0.068	0.000	0.000	0.000	0.000
151	C	485	GLY	0	-0.006	-0.022	53.286	0.002	0.002	0.000	0.000	0.000	0.000
152	C	486	PHE	0	-0.029	-0.013	55.056	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	487	ASN	0	-0.032	-0.017	54.674	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	489	TYR	0	0.043	0.023	44.885	0.001	0.001	0.000	0.000	0.000	0.000
155	C	490	PHE	0	0.044	0.010	42.871	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	491	PRO	0	-0.042	-0.024	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	492	LEU	0	-0.043	-0.019	38.258	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	493	GLN	0	0.056	0.027	40.315	0.006	0.006	0.000	0.000	0.000	0.000
159	C	494	SER	0	0.020	0.011	38.801	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	495	TYR	0	0.007	-0.021	33.721	0.005	0.005	0.000	0.000	0.000	0.000
161	C	496	GLY	0	0.057	0.031	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	497	PHE	0	-0.022	-0.023	33.322	0.002	0.002	0.000	0.000	0.000	0.000
163	C	498	GLN	0	-0.011	-0.010	37.354	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	499	PRO	0	-0.024	-0.015	36.864	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	500	THR	0	0.014	0.002	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	501	ASN	0	0.001	0.023	38.523	0.008	0.008	0.000	0.000	0.000	0.000
167	C	502	GLY	0	0.068	0.031	39.058	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	503	VAL	0	-0.009	-0.023	34.255	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	504	GLY	0	-0.012	-0.001	35.484	-0.007	-0.007	0.000	0.000	0.000	0.000
170	C	505	TYR	0	0.026	-0.009	36.953	-0.004	-0.004	0.000	0.000	0.000	0.000
171	C	506	GLN	0	-0.016	0.013	33.869	-0.008	-0.008	0.000	0.000	0.000	0.000
172	C	507	PRO	0	-0.015	0.000	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	508	TYR	0	0.001	-0.004	28.043	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	509	ARG	1	0.786	0.875	23.073	0.270	0.270	0.000	0.000	0.000	0.000
175	C	510	VAL	0	-0.002	-0.012	24.051	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	511	VAL	0	-0.006	-0.013	18.292	-0.007	-0.007	0.000	0.000	0.000	0.000
177	C	512	VAL	0	0.001	0.009	20.622	-0.010	-0.010	0.000	0.000	0.000	0.000
178	C	513	LEU	0	-0.033	-0.009	14.868	-0.024	-0.024	0.000	0.000	0.000	0.000
179	C	514	SER	0	0.012	0.006	18.642	0.025	0.025	0.000	0.000	0.000	0.000
180	C	515	PHE	0	-0.005	-0.015	15.806	-0.046	-0.046	0.000	0.000	0.000	0.000
181	C	516	GLU	-1	-0.772	-0.848	18.441	-0.152	-0.152	0.000	0.000	0.000	0.000
182	C	517	LEU	0	0.005	-0.007	17.700	-0.013	-0.013	0.000	0.000	0.000	0.000
183	C	518	LEU	0	0.018	0.014	20.227	0.019	0.019	0.000	0.000	0.000	0.000
184	C	519	HIS	0	0.002	-0.003	20.506	-0.007	-0.007	0.000	0.000	0.000	0.000
185	C	520	ALA	0	0.007	-0.002	18.366	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	521	PRO	0	-0.017	0.007	15.890	0.010	0.010	0.000	0.000	0.000	0.000
187	C	522	ALA	0	0.011	-0.003	12.328	-0.033	-0.033	0.000	0.000	0.000	0.000
188	C	523	THR	0	-0.027	-0.003	11.757	0.062	0.062	0.000	0.000	0.000	0.000
189	C	524	VAL	0	-0.008	-0.005	9.794	-0.089	-0.089	0.000	0.000	0.000	0.000
190	C	526	GLY	0	0.058	0.054	7.224	-0.351	-0.351	0.000	0.000	0.000	0.000
191	C	527	PRO	0	-0.100	-0.032	4.116	0.027	0.250	0.000	-0.026	-0.197	0.000
192	G	1	ASP	-1	-0.875	-0.949	61.277	-0.042	-0.042	0.000	0.000	0.000	0.000
193	G	2	LYS	1	0.856	0.903	55.274	0.046	0.046	0.000	0.000	0.000	0.000
194	G	3	GLU	-1	-0.773	-0.879	56.670	-0.047	-0.047	0.000	0.000	0.000	0.000
195	G	4	TRP	0	0.005	0.003	57.054	-0.002	-0.002	0.000	0.000	0.000	0.000
196	G	5	ILE	0	0.031	0.020	55.725	-0.001	-0.001	0.000	0.000	0.000	0.000
197	G	6	LEU	0	-0.014	-0.021	51.446	-0.002	-0.002	0.000	0.000	0.000	0.000
198	G	7	GLN	0	-0.021	-0.021	53.187	-0.003	-0.003	0.000	0.000	0.000	0.000
199	G	8	LYS	1	0.863	0.927	54.802	0.047	0.047	0.000	0.000	0.000	0.000
200	G	9	ILE	0	0.027	0.019	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
201	G	10	TYR	0	-0.014	-0.001	49.670	-0.004	-0.004	0.000	0.000	0.000	0.000
202	G	11	GLU	-1	-0.824	-0.897	51.034	-0.052	-0.052	0.000	0.000	0.000	0.000
203	G	12	ILE	0	-0.016	0.009	51.873	-0.001	-0.001	0.000	0.000	0.000	0.000
204	G	13	MET	0	-0.052	-0.017	45.679	-0.003	-0.003	0.000	0.000	0.000	0.000
205	G	14	ARG	1	0.793	0.887	45.690	0.073	0.073	0.000	0.000	0.000	0.000
206	G	15	LEU	0	0.117	0.053	49.893	-0.002	-0.002	0.000	0.000	0.000	0.000
207	G	16	LEU	0	0.013	0.001	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
208	G	17	ASP	-1	-0.841	-0.879	44.798	-0.088	-0.088	0.000	0.000	0.000	0.000
209	G	18	GLU	-1	-0.976	-0.991	47.326	-0.063	-0.063	0.000	0.000	0.000	0.000
210	G	19	LEU	0	-0.015	0.002	50.230	0.001	0.001	0.000	0.000	0.000	0.000
211	G	20	GLY	0	-0.014	0.006	47.020	0.000	0.000	0.000	0.000	0.000	0.000
212	G	21	HIS	0	0.031	0.020	46.507	-0.004	-0.004	0.000	0.000	0.000	0.000
213	G	22	ALA	0	0.027	0.010	42.089	0.000	0.000	0.000	0.000	0.000	0.000
214	G	23	GLU	-1	-0.873	-0.927	42.114	-0.092	-0.092	0.000	0.000	0.000	0.000
215	G	24	ALA	0	0.058	0.034	43.507	0.000	0.000	0.000	0.000	0.000	0.000
216	G	25	SER	0	-0.008	-0.025	44.635	0.000	0.000	0.000	0.000	0.000	0.000
217	G	26	MET	0	-0.040	-0.005	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
218	G	27	ARG	1	0.892	0.974	42.939	0.071	0.071	0.000	0.000	0.000	0.000
219	G	28	VAL	0	0.058	0.027	45.116	0.002	0.002	0.000	0.000	0.000	0.000
220	G	29	SER	0	-0.039	-0.049	42.449	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	30	ASP	-1	-0.837	-0.914	41.636	-0.095	-0.095	0.000	0.000	0.000	0.000
222	G	31	LEU	0	0.022	0.024	44.224	0.001	0.001	0.000	0.000	0.000	0.000
223	G	32	ILE	0	0.007	0.006	46.477	0.002	0.002	0.000	0.000	0.000	0.000
224	G	33	TYR	0	0.011	0.005	41.912	0.000	0.000	0.000	0.000	0.000	0.000
225	G	34	GLU	-1	-0.920	-0.951	45.111	-0.071	-0.071	0.000	0.000	0.000	0.000
226	G	35	PHE	0	0.028	0.003	47.143	0.002	0.002	0.000	0.000	0.000	0.000
227	G	36	MET	0	-0.065	-0.024	46.787	0.002	0.002	0.000	0.000	0.000	0.000
228	G	37	LYS	1	0.846	0.935	42.506	0.079	0.079	0.000	0.000	0.000	0.000
229	G	38	LYS	1	0.843	0.913	47.047	0.067	0.067	0.000	0.000	0.000	0.000
230	G	39	GLY	0	-0.004	-0.002	51.954	0.001	0.001	0.000	0.000	0.000	0.000
231	G	40	ASP	-1	-0.898	-0.943	53.513	-0.049	-0.049	0.000	0.000	0.000	0.000
232	G	41	GLU	-1	-0.786	-0.893	54.692	-0.046	-0.046	0.000	0.000	0.000	0.000
233	G	42	ARG	1	0.808	0.877	55.995	0.046	0.046	0.000	0.000	0.000	0.000
234	G	43	LEU	0	0.024	0.010	50.323	-0.001	-0.001	0.000	0.000	0.000	0.000
235	G	44	LEU	0	-0.014	-0.001	53.300	-0.002	-0.002	0.000	0.000	0.000	0.000
236	G	45	GLU	-1	-0.746	-0.831	55.868	-0.046	-0.046	0.000	0.000	0.000	0.000
237	G	46	GLU	-1	-0.904	-0.948	50.883	-0.062	-0.062	0.000	0.000	0.000	0.000
238	G	47	ALA	0	0.005	0.002	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
239	G	48	GLU	-1	-0.922	-0.971	53.143	-0.048	-0.048	0.000	0.000	0.000	0.000
240	G	49	ARG	1	0.839	0.916	54.678	0.052	0.052	0.000	0.000	0.000	0.000
241	G	50	LEU	0	0.028	0.004	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
242	G	51	LEU	0	-0.015	-0.007	52.677	-0.002	-0.002	0.000	0.000	0.000	0.000
243	G	52	GLU	-1	-0.919	-0.951	54.519	-0.046	-0.046	0.000	0.000	0.000	0.000
244	G	53	GLU	-1	-1.000	-1.005	53.052	-0.058	-0.058	0.000	0.000	0.000	0.000
245	G	54	VAL	0	-0.098	-0.039	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
246	G	55	GLU	-1	-1.054	-1.031	53.661	-0.049	-0.049	0.000	0.000	0.000	0.000
247	C	1306	NAG	0	0.249	0.205	12.447	0.003	0.003	0.000	0.000	0.000	0.000

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