FMO DATABASE

FMODB ID: Z28ZN

Calculation Name: 7JZL-AE-EM168

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7JZL

Chain ID: AE

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2020-10-19

Reference: K. Watanabe, K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

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	246
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3297539.395902
FMO2-HF: Nuclear repulsion	3196666.635493
FMO2-HF: Total energy	-100872.760409
FMO2-MP2: Total energy	-101164.481184

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : 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.
-866.0166	-820.3203	192.5094	-86.0037	-152.2020	-0.4344

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.
-0.298	1.426	-0.013	-0.758	-0.953	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 : -0.008 / q_NPA : -0.017

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	0.036	0.021	3.861	0.471	1.876	-0.017	-0.675	-0.713	0.003
4	A	361	CYS	0	-0.103	-0.025	4.937	0.860	0.860	0.000	0.000	0.000	0.000
5	A	337	PRO	0	0.033	0.029	9.769	-0.240	-0.240	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.030	-0.006	12.836	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.025	0.014	15.033	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.892	-0.946	15.339	0.600	0.600	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.059	-0.020	17.157	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	342	PHE	0	0.019	-0.012	18.058	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.022	-0.007	20.253	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.009	0.028	21.885	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.030	0.000	23.043	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.841	0.918	26.288	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.044	0.030	24.172	0.021	0.021	0.000	0.000	0.000	0.000
16	A	348	ALA	0	-0.015	0.007	27.546	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.033	0.001	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.016	0.028	31.638	0.010	0.010	0.000	0.000	0.000	0.000
19	A	351	TYR	0	-0.001	0.008	32.565	0.007	0.007	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.046	-0.021	31.546	0.001	0.001	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.027	0.020	25.083	0.023	0.023	0.000	0.000	0.000	0.000
22	A	354	ASN	0	0.012	0.009	23.481	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.852	0.931	21.429	-0.321	-0.321	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.887	0.943	15.512	-0.633	-0.633	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.888	0.936	14.335	-0.674	-0.674	0.000	0.000	0.000	0.000
26	A	358	ILE	0	-0.022	-0.005	11.531	0.058	0.058	0.000	0.000	0.000	0.000
27	A	359	SER	0	0.008	-0.014	10.418	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	360	ASN	0	-0.013	-0.018	6.165	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.043	0.023	4.055	-1.016	-0.697	0.004	-0.083	-0.240	0.000
30	A	363	ALA	0	0.005	-0.017	6.642	-0.518	-0.518	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.798	-0.873	10.429	0.201	0.201	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.059	0.002	12.231	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.057	-0.037	15.206	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	367	VAL	0	-0.004	-0.008	14.439	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.031	-0.004	17.171	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.005	-0.018	19.666	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.021	-0.023	20.732	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	371	SER	0	-0.017	0.021	21.751	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.003	-0.015	23.578	0.002	0.002	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.048	-0.024	24.153	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.017	-0.002	21.835	0.005	0.005	0.000	0.000	0.000	0.000
42	A	375	SER	0	0.039	0.020	27.463	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.078	-0.044	29.137	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.085	0.030	20.737	0.015	0.015	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.929	0.970	26.750	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.097	-0.016	21.765	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.005	-0.004	25.685	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.053	0.027	25.779	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	382	VAL	0	-0.010	-0.008	20.595	0.003	0.003	0.000	0.000	0.000	0.000
50	A	383	SER	0	0.017	0.014	24.001	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.078	0.018	22.064	0.025	0.025	0.000	0.000	0.000	0.000
52	A	385	THR	0	-0.027	-0.005	20.524	0.027	0.027	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.792	0.867	19.945	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	387	LEU	0	0.006	0.019	16.907	0.017	0.017	0.000	0.000	0.000	0.000
55	A	388	ASN	0	0.007	-0.019	14.055	0.134	0.134	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.838	-0.895	13.780	0.247	0.247	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.033	-0.005	15.085	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.007	-0.009	7.693	-0.325	-0.325	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.050	0.012	12.642	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	393	THR	0	0.010	0.005	12.907	0.143	0.143	0.000	0.000	0.000	0.000
61	A	394	ASN	0	0.023	0.021	13.547	0.141	0.141	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.030	0.030	13.988	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.043	-0.025	15.813	0.064	0.064	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.039	0.021	18.167	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.747	-0.837	19.846	0.324	0.324	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.019	-0.019	22.144	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.056	-0.039	24.692	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	401	VAL	0	0.022	0.018	28.450	0.002	0.002	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.008	0.008	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.863	0.905	34.488	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.017	0.009	36.175	0.004	0.004	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.845	-0.906	37.073	0.104	0.104	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.802	-0.886	36.642	0.125	0.125	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.001	0.007	31.868	0.008	0.008	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.809	0.879	33.443	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.032	0.006	35.843	0.000	0.000	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.046	-0.005	29.199	0.006	0.006	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.006	-0.014	30.781	0.009	0.009	0.000	0.000	0.000	0.000
79	A	412	PRO	0	0.022	0.017	30.105	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.077	0.044	32.776	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.128	-0.040	35.420	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	415	THR	0	-0.017	-0.022	37.466	0.004	0.004	0.000	0.000	0.000	0.000
83	A	416	GLY	0	0.034	0.013	39.924	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.823	0.913	39.919	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	418	ILE	0	-0.020	0.005	34.517	0.004	0.004	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.044	0.029	35.131	0.006	0.006	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.792	-0.905	35.884	0.122	0.122	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.023	-0.016	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.043	-0.022	34.657	0.002	0.002	0.000	0.000	0.000	0.000
90	A	423	TYR	0	0.006	-0.051	25.839	0.007	0.007	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.871	0.955	32.372	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	425	LEU	0	0.003	0.007	27.340	0.014	0.014	0.000	0.000	0.000	0.000
93	A	426	PRO	0	-0.035	-0.026	28.605	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.879	-0.955	31.181	0.137	0.137	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.911	-0.954	29.911	0.157	0.157	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.072	-0.029	24.164	0.018	0.018	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.004	0.005	22.086	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.019	-0.012	21.914	0.035	0.035	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.012	0.016	23.394	0.023	0.023	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.024	-0.003	21.212	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.020	0.000	25.356	0.007	0.007	0.000	0.000	0.000	0.000
102	A	436	TRP	0	0.011	0.001	23.981	0.000	0.000	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.014	-0.004	29.688	0.002	0.002	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.009	-0.024	30.674	0.002	0.002	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.040	0.026	32.553	0.000	0.000	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.025	-0.017	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.063	-0.026	28.982	0.001	0.001	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.748	-0.802	31.731	0.166	0.166	0.000	0.000	0.000	0.000
109	A	443	SER	0	0.032	0.012	34.627	0.000	0.000	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.871	0.936	37.930	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.016	-0.003	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	446	GLY	0	0.016	0.010	44.615	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.054	0.042	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.132	-0.095	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	449	TYR	0	0.046	0.032	39.294	0.008	0.008	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.075	-0.039	36.451	0.000	0.000	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.029	-0.038	31.396	0.013	0.013	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.006	0.008	36.177	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	453	TYR	0	0.031	-0.026	36.285	0.011	0.011	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.797	0.878	37.270	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.021	0.007	40.110	0.003	0.003	0.000	0.000	0.000	0.000
122	A	456	PHE	0	0.026	0.006	43.414	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.755	0.841	37.751	-0.122	-0.122	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.915	0.968	43.864	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	459	SER	0	-0.012	-0.001	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	460	ASN	0	-0.006	-0.007	39.831	0.000	0.000	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.070	-0.008	34.032	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.923	0.952	34.150	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	463	PRO	0	0.018	-0.012	30.597	0.005	0.005	0.000	0.000	0.000	0.000
130	A	464	PHE	0	-0.005	-0.004	25.257	0.007	0.007	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.822	-0.883	28.881	0.150	0.150	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.847	0.897	27.890	-0.222	-0.222	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.797	-0.877	31.460	0.128	0.128	0.000	0.000	0.000	0.000
134	A	468	ILE	0	0.011	0.005	32.107	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	469	SER	0	-0.001	0.004	35.408	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	470	THR	0	0.019	-0.002	38.957	0.002	0.002	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.923	-0.937	41.624	0.080	0.080	0.000	0.000	0.000	0.000
138	A	472	ILE	0	-0.024	-0.016	44.711	0.002	0.002	0.000	0.000	0.000	0.000
139	A	473	TYR	0	-0.031	-0.015	46.429	0.000	0.000	0.000	0.000	0.000	0.000
140	A	474	GLN	0	-0.025	-0.035	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	475	ALA	0	-0.024	-0.026	51.256	0.002	0.002	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.067	0.047	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	477	SER	0	-0.023	-0.017	55.701	0.002	0.002	0.000	0.000	0.000	0.000
144	A	478	THR	0	-0.008	-0.001	58.188	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	479	PRO	0	-0.016	-0.014	54.862	0.002	0.002	0.000	0.000	0.000	0.000
146	A	488	CYS	0	0.035	0.040	52.033	0.000	0.000	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.077	-0.044	52.665	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	482	GLY	0	0.076	0.048	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.065	-0.030	50.643	0.001	0.001	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.802	-0.907	49.893	0.077	0.077	0.000	0.000	0.000	0.000
151	A	485	GLY	0	-0.003	-0.014	53.099	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	486	PHE	0	-0.041	-0.011	55.602	0.001	0.001	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.051	-0.026	55.031	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.052	0.013	49.116	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.049	0.016	42.100	0.004	0.004	0.000	0.000	0.000	0.000
156	A	491	PRO	0	-0.054	-0.013	42.444	0.001	0.001	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.035	-0.021	38.553	0.005	0.005	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.069	0.020	41.997	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	494	SER	0	0.014	0.003	40.779	0.006	0.006	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.035	-0.060	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.045	0.024	40.498	0.002	0.002	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.031	-0.018	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.050	0.017	40.788	0.001	0.001	0.000	0.000	0.000	0.000
164	A	499	PRO	0	-0.039	-0.027	40.623	0.001	0.001	0.000	0.000	0.000	0.000
165	A	500	THR	0	-0.008	0.000	41.815	0.001	0.001	0.000	0.000	0.000	0.000
166	A	501	ASN	0	0.022	0.033	42.571	0.001	0.001	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.090	0.044	43.245	0.001	0.001	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.009	-0.012	38.772	0.003	0.003	0.000	0.000	0.000	0.000
169	A	504	GLY	0	-0.009	-0.002	39.627	0.006	0.006	0.000	0.000	0.000	0.000
170	A	505	TYR	0	0.041	0.004	40.698	0.003	0.003	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.019	0.006	37.958	0.006	0.006	0.000	0.000	0.000	0.000
172	A	507	PRO	0	0.000	0.008	34.445	0.003	0.003	0.000	0.000	0.000	0.000
173	A	508	TYR	0	-0.006	-0.007	32.051	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.753	0.867	26.812	-0.188	-0.188	0.000	0.000	0.000	0.000
175	A	510	VAL	0	0.021	-0.002	27.359	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	511	VAL	0	-0.016	-0.011	20.785	0.011	0.011	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.009	-0.001	24.023	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	513	LEU	0	-0.021	-0.001	17.776	0.031	0.031	0.000	0.000	0.000	0.000
179	A	514	SER	0	0.024	-0.001	20.675	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	515	PHE	0	-0.015	-0.008	16.335	0.061	0.061	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.857	-0.914	17.678	0.342	0.342	0.000	0.000	0.000	0.000
182	A	517	LEU	0	-0.040	-0.028	17.949	0.039	0.039	0.000	0.000	0.000	0.000
183	A	518	LEU	0	0.001	0.004	19.061	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	519	HIS	0	0.002	-0.004	17.467	0.062	0.062	0.000	0.000	0.000	0.000
185	A	520	ALA	0	0.012	-0.005	17.247	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	521	PRO	0	-0.037	-0.035	13.674	0.025	0.025	0.000	0.000	0.000	0.000
187	A	522	ALA	0	-0.007	0.018	11.553	0.020	0.020	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.056	-0.039	9.019	0.046	0.046	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.011	0.008	8.030	0.591	0.591	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.077	0.062	8.899	0.309	0.309	0.000	0.000	0.000	0.000
191	A	527	PRO	0	-0.091	-0.039	8.348	-0.124	-0.124	0.000	0.000	0.000	0.000
192	E	1	ASP	-1	-0.823	-0.943	62.744	0.049	0.049	0.000	0.000	0.000	0.000
193	E	2	LYS	1	0.831	0.931	57.326	-0.052	-0.052	0.000	0.000	0.000	0.000
194	E	3	GLU	-1	-0.852	-0.936	57.855	0.057	0.057	0.000	0.000	0.000	0.000
195	E	4	TRP	0	-0.018	-0.008	58.430	0.001	0.001	0.000	0.000	0.000	0.000
196	E	5	ILE	0	-0.001	0.004	57.506	0.001	0.001	0.000	0.000	0.000	0.000
197	E	6	LEU	0	-0.003	-0.014	52.908	0.002	0.002	0.000	0.000	0.000	0.000
198	E	7	GLN	0	0.003	0.008	54.688	0.003	0.003	0.000	0.000	0.000	0.000
199	E	8	LYS	1	0.834	0.908	56.319	-0.049	-0.049	0.000	0.000	0.000	0.000
200	E	9	ILE	0	-0.003	0.006	53.109	0.001	0.001	0.000	0.000	0.000	0.000
201	E	10	TYR	0	-0.066	-0.035	48.806	0.004	0.004	0.000	0.000	0.000	0.000
202	E	11	GLU	-1	-0.843	-0.925	52.680	0.062	0.062	0.000	0.000	0.000	0.000
203	E	12	ILE	0	-0.022	0.008	54.538	0.000	0.000	0.000	0.000	0.000	0.000
204	E	13	MET	0	-0.063	-0.023	46.117	0.001	0.001	0.000	0.000	0.000	0.000
205	E	14	ARG	1	0.818	0.897	47.682	-0.074	-0.074	0.000	0.000	0.000	0.000
206	E	15	LEU	0	0.095	0.041	51.803	0.001	0.001	0.000	0.000	0.000	0.000
207	E	16	LEU	0	0.014	0.000	51.654	0.000	0.000	0.000	0.000	0.000	0.000
208	E	17	ASP	-1	-0.856	-0.894	47.174	0.084	0.084	0.000	0.000	0.000	0.000
209	E	18	GLU	-1	-0.954	-0.988	49.648	0.063	0.063	0.000	0.000	0.000	0.000
210	E	19	LEU	0	-0.012	0.002	52.325	-0.001	-0.001	0.000	0.000	0.000	0.000
211	E	20	GLY	0	-0.005	0.012	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
212	E	21	HIS	0	0.018	0.012	49.793	0.003	0.003	0.000	0.000	0.000	0.000
213	E	22	ALA	0	0.054	0.024	45.175	0.001	0.001	0.000	0.000	0.000	0.000
214	E	23	GLU	-1	-0.892	-0.929	45.742	0.076	0.076	0.000	0.000	0.000	0.000
215	E	24	ALA	0	0.048	0.032	47.090	0.001	0.001	0.000	0.000	0.000	0.000
216	E	25	SER	0	0.002	-0.017	47.235	0.001	0.001	0.000	0.000	0.000	0.000
217	E	26	MET	0	-0.059	-0.032	42.430	0.005	0.005	0.000	0.000	0.000	0.000
218	E	27	ARG	1	0.861	0.914	45.911	-0.069	-0.069	0.000	0.000	0.000	0.000
219	E	28	VAL	0	0.077	0.033	48.236	0.000	0.000	0.000	0.000	0.000	0.000
220	E	29	SER	0	-0.029	0.008	45.442	0.002	0.002	0.000	0.000	0.000	0.000
221	E	30	ASP	-1	-0.792	-0.873	44.314	0.096	0.096	0.000	0.000	0.000	0.000
222	E	31	LEU	0	0.028	0.023	46.910	0.000	0.000	0.000	0.000	0.000	0.000
223	E	32	ILE	0	0.005	0.011	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
224	E	33	TYR	0	-0.015	-0.007	42.774	0.000	0.000	0.000	0.000	0.000	0.000
225	E	34	GLU	-1	-0.839	-0.919	47.377	0.072	0.072	0.000	0.000	0.000	0.000
226	E	35	PHE	0	0.031	0.006	49.597	-0.002	-0.002	0.000	0.000	0.000	0.000
227	E	36	MET	0	-0.083	-0.026	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
228	E	37	LYS	1	0.848	0.938	45.182	-0.089	-0.089	0.000	0.000	0.000	0.000
229	E	38	LYS	1	0.801	0.895	50.550	-0.070	-0.070	0.000	0.000	0.000	0.000
230	E	39	GLY	0	0.006	0.012	54.010	0.000	0.000	0.000	0.000	0.000	0.000
231	E	40	ASP	-1	-0.841	-0.927	56.183	0.053	0.053	0.000	0.000	0.000	0.000
232	E	41	GLU	-1	-0.790	-0.904	57.286	0.052	0.052	0.000	0.000	0.000	0.000
233	E	42	ARG	1	0.786	0.882	59.282	-0.051	-0.051	0.000	0.000	0.000	0.000
234	E	43	LEU	0	0.020	0.016	52.773	0.000	0.000	0.000	0.000	0.000	0.000
235	E	44	LEU	0	-0.023	-0.003	56.043	0.002	0.002	0.000	0.000	0.000	0.000
236	E	45	GLU	-1	-0.858	-0.907	58.419	0.046	0.046	0.000	0.000	0.000	0.000
237	E	46	GLU	-1	-0.867	-0.926	54.584	0.056	0.056	0.000	0.000	0.000	0.000
238	E	47	ALA	0	-0.013	-0.015	55.107	0.001	0.001	0.000	0.000	0.000	0.000
239	E	48	GLU	-1	-0.804	-0.908	56.129	0.049	0.049	0.000	0.000	0.000	0.000
240	E	49	ARG	1	0.781	0.883	58.644	-0.051	-0.051	0.000	0.000	0.000	0.000
241	E	50	LEU	0	0.012	-0.006	52.545	0.000	0.000	0.000	0.000	0.000	0.000
242	E	51	LEU	0	-0.030	-0.012	56.216	0.001	0.001	0.000	0.000	0.000	0.000
243	E	52	GLU	-1	-0.916	-0.950	57.725	0.043	0.043	0.000	0.000	0.000	0.000
244	E	53	GLU	-1	-1.000	-0.995	57.209	0.052	0.052	0.000	0.000	0.000	0.000
245	E	54	VAL	0	-0.109	-0.048	54.151	0.000	0.000	0.000	0.000	0.000	0.000
246	E	55	GLU	-1	-1.058	-1.035	57.306	0.046	0.046	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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