FMO DATABASE

FMODB ID: MMYGZ

Calculation Name: 7A29-AD-Xray186

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7A29

Chain ID: AD

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-12-21

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	304
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4230054.220285
FMO2-HF: Nuclear repulsion	4108628.734582
FMO2-HF: Total energy	-121425.485703
FMO2-MP2: Total energy	-121776.677116

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : frag 192-304)

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.
-302.0874	-262.7838	57.5229	-32.2629	-64.5636	-0.1019

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.
-0.999	1.111	-0.003	-0.814	-1.292	0.001

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 : 0.010 / q_NPA : -0.012

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	0.037	0.021	3.572	-0.532	1.436	-0.002	-0.798	-1.167	0.001
4	A	361	CYS	0	-0.030	0.022	5.721	-0.468	-0.468	0.000	0.000	0.000	0.000
5	A	337	PRO	0	0.029	0.008	9.209	0.050	0.050	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.005	-0.019	10.119	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	339	GLY	0	-0.012	0.011	12.714	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.865	-0.952	14.175	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.090	-0.043	15.751	0.003	0.003	0.000	0.000	0.000	0.000
10	A	342	PHE	0	0.025	0.006	15.770	0.002	0.002	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.001	0.000	18.621	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.044	0.036	19.981	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.010	-0.003	21.856	0.000	0.000	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.909	0.947	24.940	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.030	0.024	22.501	0.003	0.003	0.000	0.000	0.000	0.000
16	A	348	ALA	0	0.012	0.014	27.436	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.015	0.002	29.923	0.002	0.002	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.034	0.019	32.203	0.004	0.004	0.000	0.000	0.000	0.000
19	A	351	TYR	0	0.001	-0.001	33.337	0.003	0.003	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.074	-0.041	33.024	0.002	0.002	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.020	0.009	27.669	0.003	0.003	0.000	0.000	0.000	0.000
22	A	354	ASN	0	0.009	-0.002	23.850	0.008	0.008	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.908	0.943	23.996	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.922	0.968	17.034	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.923	0.970	17.476	-0.253	-0.253	0.000	0.000	0.000	0.000
26	A	358	ILE	0	0.022	0.001	13.530	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	359	SER	0	0.029	-0.014	14.114	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	360	ASN	0	-0.009	-0.002	10.859	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.027	0.019	4.312	-0.242	-0.100	-0.001	-0.016	-0.125	0.000
30	A	363	ALA	0	-0.005	-0.012	7.271	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.916	-0.952	9.582	0.606	0.606	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.052	0.006	11.377	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.027	-0.014	13.486	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	367	VAL	0	0.011	0.014	12.336	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	368	LEU	0	0.005	-0.002	14.953	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.054	-0.023	17.640	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.017	-0.025	17.003	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	371	SER	0	0.030	0.037	18.939	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.002	-0.009	20.601	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.031	-0.010	23.042	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.017	-0.006	20.759	0.001	0.001	0.000	0.000	0.000	0.000
42	A	375	SER	0	-0.018	-0.010	25.183	0.001	0.001	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.071	-0.026	27.747	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.114	0.045	21.576	0.006	0.006	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.911	0.932	26.750	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.093	-0.046	23.824	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.066	0.035	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.023	0.017	27.928	0.006	0.006	0.000	0.000	0.000	0.000
49	A	382	VAL	0	-0.016	-0.003	22.530	0.010	0.010	0.000	0.000	0.000	0.000
50	A	383	SER	0	-0.010	-0.012	23.127	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	384	PRO	0	-0.018	-0.006	21.622	0.016	0.016	0.000	0.000	0.000	0.000
52	A	385	THR	0	0.012	0.008	20.128	0.021	0.021	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.876	0.923	19.428	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	387	LEU	0	0.032	0.022	16.583	0.014	0.014	0.000	0.000	0.000	0.000
55	A	388	ASN	0	0.017	-0.007	13.691	0.087	0.087	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.789	-0.878	13.868	0.239	0.239	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.054	-0.017	16.306	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.062	-0.019	10.170	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.048	0.019	15.425	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	393	THR	0	-0.036	-0.032	15.974	0.040	0.040	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.074	-0.041	17.243	0.026	0.026	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.050	0.031	16.366	0.002	0.002	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.089	-0.057	18.527	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	397	ALA	0	-0.004	-0.003	19.709	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.738	-0.823	21.765	0.107	0.107	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.028	-0.015	22.994	0.002	0.002	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.041	-0.022	25.392	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	401	VAL	0	-0.013	-0.001	28.430	0.001	0.001	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.020	0.011	31.068	0.000	0.000	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.885	0.938	34.000	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.052	0.023	35.825	0.003	0.003	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.885	-0.957	36.919	0.029	0.029	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.836	-0.915	35.798	0.042	0.042	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.017	0.006	32.155	0.004	0.004	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.918	0.955	34.578	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.001	-0.001	37.252	0.001	0.001	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.016	0.012	30.626	0.001	0.001	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.015	-0.005	32.636	0.004	0.004	0.000	0.000	0.000	0.000
79	A	412	PRO	0	0.034	0.011	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.042	0.031	34.684	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.082	-0.021	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	415	THR	0	0.023	0.010	39.447	0.001	0.001	0.000	0.000	0.000	0.000
83	A	416	GLY	0	0.027	-0.001	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.868	0.927	42.315	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	418	ILE	0	-0.017	-0.003	36.813	0.000	0.000	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.043	0.024	37.746	0.002	0.002	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.768	-0.855	38.818	0.046	0.046	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.083	-0.045	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.048	-0.030	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	423	TYR	0	-0.028	-0.045	28.218	0.002	0.002	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.927	0.972	34.948	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	425	LEU	0	0.007	0.013	29.588	0.004	0.004	0.000	0.000	0.000	0.000
93	A	426	PRO	0	-0.042	-0.018	31.117	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.913	-0.960	33.643	0.068	0.068	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.909	-0.957	32.132	0.095	0.095	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.064	-0.035	26.729	0.009	0.009	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.029	0.004	24.735	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.005	0.000	23.346	0.014	0.014	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.020	0.020	24.447	0.009	0.009	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.020	0.006	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.002	-0.005	25.133	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	436	TRP	0	-0.012	-0.008	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.001	-0.002	27.450	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.025	-0.010	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.024	-0.001	30.124	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.018	-0.012	27.953	0.003	0.003	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.028	-0.006	26.045	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.736	-0.819	30.173	0.022	0.022	0.000	0.000	0.000	0.000
109	A	443	SER	0	-0.031	0.000	32.753	0.001	0.001	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.873	0.945	35.805	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.027	0.003	38.077	0.002	0.002	0.000	0.000	0.000	0.000
112	A	446	GLY	0	0.029	0.008	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.011	0.037	41.954	0.001	0.001	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.073	-0.055	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	449	TYR	0	0.078	0.027	39.361	0.001	0.001	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.026	-0.021	35.155	0.003	0.003	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.104	-0.056	30.901	0.003	0.003	0.000	0.000	0.000	0.000
118	A	452	LEU	0	-0.007	-0.013	36.480	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	453	TYR	0	0.001	-0.008	37.258	0.003	0.003	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.873	0.938	39.248	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.033	-0.007	41.593	0.001	0.001	0.000	0.000	0.000	0.000
122	A	456	PHE	0	-0.022	-0.020	44.755	0.000	0.000	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.863	0.910	41.507	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.830	0.914	46.559	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	459	SER	0	-0.042	-0.049	46.006	0.000	0.000	0.000	0.000	0.000	0.000
126	A	460	ASN	0	-0.067	-0.046	42.921	0.000	0.000	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.019	0.015	37.531	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.834	0.896	37.016	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	463	PRO	0	-0.003	-0.005	33.290	0.000	0.000	0.000	0.000	0.000	0.000
130	A	464	PHE	0	0.006	-0.006	28.307	0.003	0.003	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.776	-0.852	31.842	0.060	0.060	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.906	0.959	30.110	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.771	-0.863	34.023	0.044	0.044	0.000	0.000	0.000	0.000
134	A	468	ILE	0	-0.007	-0.015	34.993	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	469	SER	0	-0.040	-0.016	37.268	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	470	THR	0	0.002	-0.011	40.618	0.001	0.001	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.826	-0.894	43.258	0.032	0.032	0.000	0.000	0.000	0.000
138	A	472	ILE	0	0.019	0.010	46.713	0.000	0.000	0.000	0.000	0.000	0.000
139	A	473	TYR	0	0.006	-0.003	48.876	0.001	0.001	0.000	0.000	0.000	0.000
140	A	474	GLN	0	0.030	0.022	50.632	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	475	ALA	0	-0.015	-0.010	54.268	0.001	0.001	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.002	0.005	55.947	0.000	0.000	0.000	0.000	0.000	0.000
143	A	477	SER	0	0.008	-0.007	58.640	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	478	THR	0	-0.003	0.001	61.939	0.000	0.000	0.000	0.000	0.000	0.000
145	A	479	PRO	0	-0.002	-0.012	58.951	0.000	0.000	0.000	0.000	0.000	0.000
146	A	488	CYS	0	-0.005	0.017	54.497	0.001	0.001	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.044	-0.035	57.351	0.000	0.000	0.000	0.000	0.000	0.000
148	A	482	GLY	0	0.018	0.009	53.554	0.000	0.000	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.059	-0.017	53.822	0.000	0.000	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.965	-0.982	53.039	0.017	0.017	0.000	0.000	0.000	0.000
151	A	485	GLY	0	0.066	0.021	55.465	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	486	PHE	0	-0.016	-0.011	57.611	0.001	0.001	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.056	-0.026	58.230	0.000	0.000	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.064	0.043	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.051	0.012	45.104	0.001	0.001	0.000	0.000	0.000	0.000
156	A	491	PRO	0	0.006	0.007	45.857	0.000	0.000	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.011	0.003	41.456	0.002	0.002	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.005	0.011	42.782	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	494	SER	0	0.020	0.011	40.660	0.001	0.001	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.068	-0.069	36.819	0.000	0.000	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.005	0.019	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.026	-0.012	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.053	0.016	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	499	PRO	0	-0.003	-0.011	39.390	0.001	0.001	0.000	0.000	0.000	0.000
165	A	500	THR	0	-0.005	0.005	40.627	0.000	0.000	0.000	0.000	0.000	0.000
166	A	501	ASN	0	-0.026	-0.006	40.803	0.000	0.000	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.074	0.039	40.722	0.000	0.000	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.022	-0.015	37.987	0.001	0.001	0.000	0.000	0.000	0.000
169	A	504	GLY	0	0.015	0.022	38.235	0.002	0.002	0.000	0.000	0.000	0.000
170	A	505	TYR	0	-0.012	-0.024	39.814	0.002	0.002	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.013	0.017	35.322	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	507	PRO	0	-0.004	0.003	33.085	0.003	0.003	0.000	0.000	0.000	0.000
173	A	508	TYR	0	0.004	-0.009	30.478	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.823	0.921	25.287	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	510	VAL	0	-0.013	-0.016	27.044	0.003	0.003	0.000	0.000	0.000	0.000
176	A	511	VAL	0	0.015	0.003	21.167	0.000	0.000	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.007	-0.001	24.401	0.003	0.003	0.000	0.000	0.000	0.000
178	A	513	LEU	0	-0.003	0.002	18.408	0.008	0.008	0.000	0.000	0.000	0.000
179	A	514	SER	0	-0.017	-0.009	22.016	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	515	PHE	0	0.036	0.011	16.905	0.018	0.018	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.794	-0.850	21.364	0.145	0.145	0.000	0.000	0.000	0.000
182	A	517	LEU	0	-0.006	-0.002	21.364	0.028	0.028	0.000	0.000	0.000	0.000
183	A	518	LEU	0	0.055	0.016	23.291	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	519	HIS	1	0.913	0.957	23.594	-0.149	-0.149	0.000	0.000	0.000	0.000
185	A	520	ALA	0	0.009	0.031	21.193	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	521	PRO	0	0.010	-0.008	17.749	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	522	ALA	0	0.013	-0.005	16.010	0.006	0.006	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.050	-0.042	13.430	0.033	0.033	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.054	-0.013	11.327	0.100	0.100	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.102	0.059	10.208	0.154	0.154	0.000	0.000	0.000	0.000
191	A	527	PRO	0	-0.073	-0.030	7.765	0.043	0.043	0.000	0.000	0.000	0.000
192	D	1	GLN	0	0.034	0.021	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	2	VAL	0	-0.066	-0.025	35.188	0.002	0.002	0.000	0.000	0.000	0.000
194	D	3	GLN	0	-0.020	-0.014	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	4	LEU	0	0.010	0.009	40.869	0.002	0.002	0.000	0.000	0.000	0.000
196	D	5	VAL	0	0.008	0.009	43.751	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	6	GLU	-1	-0.821	-0.935	47.533	-0.001	-0.001	0.000	0.000	0.000	0.000
198	D	7	SER	0	-0.042	-0.037	50.095	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	8	GLY	0	0.036	0.013	53.843	0.001	0.001	0.000	0.000	0.000	0.000
200	D	9	GLY	0	-0.002	0.007	56.351	0.001	0.001	0.000	0.000	0.000	0.000
201	D	10	GLY	0	0.002	-0.007	57.496	0.000	0.000	0.000	0.000	0.000	0.000
202	D	11	LEU	0	-0.044	-0.004	61.054	0.000	0.000	0.000	0.000	0.000	0.000
203	D	12	VAL	0	-0.003	0.001	62.824	0.000	0.000	0.000	0.000	0.000	0.000
204	D	13	GLN	0	0.029	0.008	65.407	0.000	0.000	0.000	0.000	0.000	0.000
205	D	14	ALA	0	0.013	-0.017	66.870	0.000	0.000	0.000	0.000	0.000	0.000
206	D	15	GLY	0	-0.025	-0.008	66.599	0.000	0.000	0.000	0.000	0.000	0.000
207	D	16	GLY	0	-0.020	0.006	66.217	0.000	0.000	0.000	0.000	0.000	0.000
208	D	17	SER	0	-0.052	-0.036	62.416	0.000	0.000	0.000	0.000	0.000	0.000
209	D	18	LEU	0	0.021	0.008	59.140	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	19	ARG	1	0.869	0.938	55.226	-0.004	-0.004	0.000	0.000	0.000	0.000
211	D	20	LEU	0	0.022	0.036	52.985	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	21	SER	0	-0.016	-0.018	51.755	0.001	0.001	0.000	0.000	0.000	0.000
213	D	96	CYS	0	-0.057	-0.008	45.487	0.000	0.000	0.000	0.000	0.000	0.000
214	D	23	ALA	0	0.011	0.020	46.323	0.001	0.001	0.000	0.000	0.000	0.000
215	D	24	ALA	0	0.035	0.013	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	25	SER	0	0.011	0.008	41.313	0.001	0.001	0.000	0.000	0.000	0.000
217	D	26	GLY	0	0.017	-0.010	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	27	PHE	0	-0.019	-0.014	35.612	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	28	PRO	0	0.019	0.024	36.266	0.000	0.000	0.000	0.000	0.000	0.000
220	D	29	VAL	0	0.021	0.017	38.675	0.000	0.000	0.000	0.000	0.000	0.000
221	D	30	GLU	-1	-0.856	-0.934	39.541	0.011	0.011	0.000	0.000	0.000	0.000
222	D	31	SER	0	-0.100	-0.052	34.494	0.002	0.002	0.000	0.000	0.000	0.000
223	D	32	GLU	-1	-0.801	-0.889	34.142	0.012	0.012	0.000	0.000	0.000	0.000
224	D	33	ASN	0	-0.044	-0.023	35.981	0.001	0.001	0.000	0.000	0.000	0.000
225	D	34	MET	0	-0.001	0.012	39.183	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	35	HIS	0	-0.022	-0.024	38.762	0.001	0.001	0.000	0.000	0.000	0.000
227	D	36	TRP	0	0.006	-0.001	43.168	-0.002	-0.002	0.000	0.000	0.000	0.000
228	D	37	TYR	0	-0.003	-0.007	40.803	0.001	0.001	0.000	0.000	0.000	0.000
229	D	38	ARG	1	0.798	0.901	47.268	-0.004	-0.004	0.000	0.000	0.000	0.000
230	D	39	GLN	0	0.043	0.023	47.954	0.000	0.000	0.000	0.000	0.000	0.000
231	D	40	ALA	0	0.040	0.034	51.307	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	41	PRO	0	-0.017	-0.007	53.897	0.000	0.000	0.000	0.000	0.000	0.000
233	D	42	GLY	0	0.037	-0.004	54.694	0.001	0.001	0.000	0.000	0.000	0.000
234	D	43	LYS	1	0.855	0.943	51.203	-0.003	-0.003	0.000	0.000	0.000	0.000
235	D	44	GLU	-1	-0.818	-0.901	46.023	-0.003	-0.003	0.000	0.000	0.000	0.000
236	D	45	ARG	1	0.724	0.835	42.144	0.004	0.004	0.000	0.000	0.000	0.000
237	D	46	GLU	-1	-0.780	-0.883	47.329	0.004	0.004	0.000	0.000	0.000	0.000
238	D	47	TRP	0	0.003	-0.011	44.324	0.000	0.000	0.000	0.000	0.000	0.000
239	D	48	VAL	0	-0.043	-0.018	46.946	0.000	0.000	0.000	0.000	0.000	0.000
240	D	49	ALA	0	0.023	-0.001	47.731	0.001	0.001	0.000	0.000	0.000	0.000
241	D	50	ALA	0	-0.009	0.012	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	51	ILE	0	-0.042	-0.018	43.723	0.001	0.001	0.000	0.000	0.000	0.000
243	D	52	TYR	0	-0.002	-0.002	39.272	0.000	0.000	0.000	0.000	0.000	0.000
244	D	53	SER	0	0.056	0.024	37.520	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	54	THR	0	-0.080	-0.048	37.588	0.002	0.002	0.000	0.000	0.000	0.000
246	D	55	GLY	0	0.066	0.038	40.574	0.001	0.001	0.000	0.000	0.000	0.000
247	D	56	GLY	0	-0.008	0.005	44.343	-0.002	-0.002	0.000	0.000	0.000	0.000
248	D	57	TRP	0	0.001	-0.021	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	58	THR	0	0.005	0.011	45.888	0.000	0.000	0.000	0.000	0.000	0.000
250	D	59	LEU	0	-0.008	0.016	44.127	0.000	0.000	0.000	0.000	0.000	0.000
251	D	60	TYR	0	0.053	0.017	48.194	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	61	ALA	0	0.045	0.022	50.212	0.001	0.001	0.000	0.000	0.000	0.000
253	D	62	ASP	-1	-0.858	-0.928	51.324	0.011	0.011	0.000	0.000	0.000	0.000
254	D	63	SER	0	-0.033	-0.027	54.489	0.000	0.000	0.000	0.000	0.000	0.000
255	D	64	VAL	0	-0.053	-0.033	52.888	-0.001	-0.001	0.000	0.000	0.000	0.000
256	D	65	LYS	1	0.908	0.962	52.110	-0.014	-0.014	0.000	0.000	0.000	0.000
257	D	66	GLY	0	-0.001	0.001	55.643	0.000	0.000	0.000	0.000	0.000	0.000
258	D	67	ARG	1	0.788	0.872	57.649	-0.006	-0.006	0.000	0.000	0.000	0.000
259	D	68	PHE	0	0.001	-0.001	53.380	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	69	THR	0	0.000	-0.006	54.431	0.001	0.001	0.000	0.000	0.000	0.000
261	D	70	ILE	0	0.008	0.015	48.262	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	71	SER	0	-0.051	-0.020	51.078	0.001	0.001	0.000	0.000	0.000	0.000
263	D	72	ARG	1	0.918	0.954	43.946	-0.016	-0.016	0.000	0.000	0.000	0.000
264	D	73	ASP	-1	-0.782	-0.862	48.604	0.006	0.006	0.000	0.000	0.000	0.000
265	D	74	ASN	0	-0.014	-0.043	44.031	-0.001	-0.001	0.000	0.000	0.000	0.000
266	D	75	ALA	0	-0.011	-0.002	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	76	LYS	1	0.836	0.911	47.338	-0.005	-0.005	0.000	0.000	0.000	0.000
268	D	77	ASN	0	-0.016	0.000	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
269	D	78	THR	0	0.014	0.009	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	79	VAL	0	-0.035	-0.014	45.974	0.002	0.002	0.000	0.000	0.000	0.000
271	D	80	TYR	0	-0.042	-0.046	48.176	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	81	LEU	0	-0.019	-0.002	50.893	0.001	0.001	0.000	0.000	0.000	0.000
273	D	82	GLN	0	0.001	-0.004	52.938	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	83	MET	0	-0.011	0.003	54.341	0.001	0.001	0.000	0.000	0.000	0.000
275	D	84	ASN	0	0.041	0.002	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	85	SER	0	0.007	0.004	61.290	0.000	0.000	0.000	0.000	0.000	0.000
277	D	86	LEU	0	0.017	0.027	59.486	0.000	0.000	0.000	0.000	0.000	0.000
278	D	87	LYS	1	0.873	0.921	59.850	-0.005	-0.005	0.000	0.000	0.000	0.000
279	D	88	PRO	0	0.053	0.000	63.003	0.000	0.000	0.000	0.000	0.000	0.000
280	D	89	GLU	-1	-0.868	-0.912	60.048	0.004	0.004	0.000	0.000	0.000	0.000
281	D	90	ASP	-1	-0.760	-0.856	58.611	0.005	0.005	0.000	0.000	0.000	0.000
282	D	91	THR	0	-0.109	-0.052	57.962	0.000	0.000	0.000	0.000	0.000	0.000
283	D	92	ALA	0	0.016	-0.002	54.059	0.000	0.000	0.000	0.000	0.000	0.000
284	D	93	VAL	0	-0.006	0.021	51.169	0.000	0.000	0.000	0.000	0.000	0.000
285	D	94	TYR	0	-0.058	-0.044	50.983	0.001	0.001	0.000	0.000	0.000	0.000
286	D	95	TYR	0	0.050	0.006	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
287	D	97	ALA	0	0.026	0.000	40.592	-0.002	-0.002	0.000	0.000	0.000	0.000
288	D	98	VAL	0	0.016	0.005	38.296	0.002	0.002	0.000	0.000	0.000	0.000
289	D	99	GLN	0	-0.047	-0.025	32.869	0.000	0.000	0.000	0.000	0.000	0.000
290	D	100	VAL	0	0.040	0.021	32.172	0.002	0.002	0.000	0.000	0.000	0.000
291	D	101	GLY	0	-0.002	-0.011	29.213	-0.003	-0.003	0.000	0.000	0.000	0.000
292	D	102	TYR	0	-0.042	-0.010	30.157	0.003	0.003	0.000	0.000	0.000	0.000
293	D	103	TRP	0	0.014	-0.004	31.720	0.003	0.003	0.000	0.000	0.000	0.000
294	D	104	TYR	0	-0.023	-0.009	33.620	-0.003	-0.003	0.000	0.000	0.000	0.000
295	D	105	GLU	-1	-0.813	-0.881	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
296	D	106	GLY	0	0.033	0.023	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	107	GLN	0	-0.026	-0.019	44.712	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	108	GLY	0	0.013	0.011	47.797	0.000	0.000	0.000	0.000	0.000	0.000
299	D	109	THR	0	-0.014	-0.015	49.804	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	110	GLN	0	-0.015	-0.002	53.610	0.001	0.001	0.000	0.000	0.000	0.000
301	D	111	VAL	0	0.026	0.024	56.276	0.000	0.000	0.000	0.000	0.000	0.000
302	D	112	THR	0	0.019	0.012	58.643	0.000	0.000	0.000	0.000	0.000	0.000
303	D	113	VAL	0	0.000	0.014	61.848	0.000	0.000	0.000	0.000	0.000	0.000
304	D	114	SER	0	0.000	0.006	64.498	0.000	0.000	0.000	0.000	0.000	0.000

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