FMO DATABASE

FMODB ID: 59MZZ

Calculation Name: 7CAN-AB-Xray232

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7CAN

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: X-ray

Registration Date: 2021-05-23

Reference: C. Watanabe, T. Honma et. al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20210516

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4449563.120682
FMO2-HF: Nuclear repulsion	4324840.118859
FMO2-HF: Total energy	-124723.001823
FMO2-MP2: Total energy	-125084.902031

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 spike protein and nanobody binding energy (frag 122-312 : frag 1-121)

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.
-843.9936	-771.4743	226.5706	-116.4474	-182.6425	0.1173

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

Summations of interaction energy for fragment #1(A:1: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.
-8.464	-5.708	1.536	-1.233	-3.059	0.015

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

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 : -0.018

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	3	GLN	0	-0.021	-0.004	3.657	-2.352	-0.850	-0.002	-0.568	-0.933	0.001
4	A	4	LEU	0	-0.030	-0.026	6.412	0.883	0.883	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.020	0.010	9.400	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.751	-0.869	12.010	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.037	-0.023	15.759	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.033	0.029	17.980	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.036	0.023	21.521	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.014	-0.010	24.315	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.033	-0.018	27.220	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.017	0.004	31.008	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.007	-0.012	33.238	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.040	0.015	36.297	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.016	37.682	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	-0.001	35.288	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.066	-0.056	31.705	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.023	0.001	25.870	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.906	0.971	21.846	-0.231	-0.231	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	0.016	20.843	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.034	17.505	0.041	0.041	0.000	0.000	0.000	0.000
22	A	96	CYS	0	-0.068	-0.004	14.511	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.039	0.030	12.016	0.149	0.149	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.032	0.018	9.306	-0.215	-0.215	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.041	-0.022	4.296	-0.308	-0.126	-0.001	-0.018	-0.163	0.000
26	A	26	GLY	0	0.057	0.022	2.503	-3.082	-1.847	1.534	-1.289	-1.480	0.012
27	A	27	PHE	0	-0.010	-0.007	3.478	-0.542	-0.705	0.005	0.642	-0.483	0.002
28	A	28	PRO	0	0.020	0.033	6.745	-0.550	-0.550	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.015	-0.003	10.079	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.891	-0.945	12.846	0.715	0.715	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.027	-0.003	11.600	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.043	-0.043	9.140	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.735	0.865	15.710	-0.383	-0.383	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.005	0.021	12.850	0.098	0.098	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.757	-0.854	16.930	0.304	0.304	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.013	-0.007	18.193	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.059	-0.056	19.422	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.750	0.848	22.448	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.041	0.020	24.043	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.026	0.018	26.006	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.011	-0.020	28.992	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.022	0.024	29.974	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.869	0.940	30.720	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.878	-0.935	27.685	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.880	0.950	18.767	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.772	-0.848	25.832	0.110	0.110	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.020	0.003	24.505	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.030	-0.020	24.937	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	-0.006	24.303	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.011	0.009	21.591	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.035	-0.011	19.311	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.757	-0.878	19.840	0.509	0.509	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.032	0.024	18.208	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.038	-0.051	16.681	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.058	0.041	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.824	0.925	22.118	-0.567	-0.567	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.075	0.041	24.789	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.011	0.002	24.451	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.809	0.907	25.555	-0.356	-0.356	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.020	0.013	26.383	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.008	0.011	28.844	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.906	-0.964	30.610	0.127	0.127	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.021	-0.025	32.083	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.026	-0.013	28.880	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.873	0.946	32.069	-0.187	-0.187	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.013	0.002	32.634	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.721	0.828	33.439	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.003	-0.020	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.010	-0.003	27.869	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.027	-0.003	20.428	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.038	-0.023	22.412	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.857	0.920	16.408	-0.785	-0.785	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.793	-0.893	17.533	0.572	0.572	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.017	-0.022	14.818	0.073	0.073	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.013	0.009	14.239	0.155	0.155	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.865	0.929	14.500	-0.641	-0.641	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.013	0.007	8.769	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.015	-0.005	12.131	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.007	-0.005	14.896	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.064	-0.048	17.585	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.008	0.003	20.677	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.016	-0.006	23.616	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.029	-0.006	26.139	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.077	0.043	29.294	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.016	0.008	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.010	0.013	30.200	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.954	0.982	34.371	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.051	0.029	34.803	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.865	-0.937	35.053	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.773	-0.852	30.904	0.092	0.092	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.064	-0.033	29.942	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.039	-0.021	26.697	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.011	0.022	21.381	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.018	-0.029	22.212	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.045	0.007	17.337	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.014	-0.018	14.569	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.037	0.018	9.999	0.064	0.064	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.002	0.010	13.425	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.726	-0.878	11.710	0.900	0.900	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.800	-0.871	13.636	0.494	0.494	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.043	0.037	13.682	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.030	-0.026	12.103	0.073	0.073	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.038	-0.013	6.233	0.451	0.451	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.014	-0.010	7.145	-0.266	-0.266	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.002	-0.001	6.587	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.020	-0.011	7.587	-0.432	-0.432	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.087	-0.043	9.072	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.907	-0.949	6.534	-0.314	-0.314	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.035	-0.005	5.392	-0.549	-0.549	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.015	0.001	6.217	0.180	0.180	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.074	0.023	8.194	0.122	0.122	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.132	-0.062	11.484	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.024	0.014	15.112	0.037	0.037	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.074	-0.054	17.988	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.021	0.011	20.668	0.034	0.034	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.016	0.013	24.442	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.020	-0.015	27.101	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.056	0.023	30.794	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.002	0.007	33.959	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.000	-0.012	37.433	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.021	0.020	40.481	0.003	0.003	0.000	0.000	0.000	0.000
122	B	333	THR	0	0.013	-0.010	52.378	0.000	0.000	0.000	0.000	0.000	0.000
123	B	334	ASN	0	0.018	0.015	46.830	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	335	LEU	0	0.028	0.019	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	361	CYS	0	-0.096	-0.025	42.720	0.005	0.005	0.000	0.000	0.000	0.000
126	B	337	PRO	0	0.066	0.048	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	338	PHE	0	0.029	-0.008	36.908	0.010	0.010	0.000	0.000	0.000	0.000
128	B	339	GLY	0	0.025	0.018	34.959	0.010	0.010	0.000	0.000	0.000	0.000
129	B	340	GLU	-1	-0.865	-0.930	34.132	0.157	0.157	0.000	0.000	0.000	0.000
130	B	341	VAL	0	-0.068	-0.037	32.629	0.013	0.013	0.000	0.000	0.000	0.000
131	B	342	PHE	0	0.008	-0.015	30.869	0.015	0.015	0.000	0.000	0.000	0.000
132	B	343	ASN	0	-0.007	0.000	29.613	0.009	0.009	0.000	0.000	0.000	0.000
133	B	344	ALA	0	-0.016	0.015	29.885	0.004	0.004	0.000	0.000	0.000	0.000
134	B	345	THR	0	0.046	0.011	26.477	0.011	0.011	0.000	0.000	0.000	0.000
135	B	346	ARG	1	0.848	0.919	25.309	-0.288	-0.288	0.000	0.000	0.000	0.000
136	B	347	PHE	0	0.062	0.029	24.630	-0.026	-0.026	0.000	0.000	0.000	0.000
137	B	348	ALA	0	-0.052	-0.021	26.094	0.013	0.013	0.000	0.000	0.000	0.000
138	B	349	SER	0	0.048	0.019	23.107	0.018	0.018	0.000	0.000	0.000	0.000
139	B	350	VAL	0	0.019	0.034	23.345	-0.034	-0.034	0.000	0.000	0.000	0.000
140	B	351	TYR	0	0.001	0.002	24.695	-0.035	-0.035	0.000	0.000	0.000	0.000
141	B	352	ALA	0	-0.044	-0.021	27.243	-0.024	-0.024	0.000	0.000	0.000	0.000
142	B	353	TRP	0	-0.034	0.007	29.053	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	354	ASN	0	0.034	0.026	29.905	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	355	ARG	1	0.852	0.896	32.150	-0.160	-0.160	0.000	0.000	0.000	0.000
145	B	356	LYS	1	0.829	0.919	35.652	-0.170	-0.170	0.000	0.000	0.000	0.000
146	B	357	ARG	1	0.898	0.927	38.250	-0.112	-0.112	0.000	0.000	0.000	0.000
147	B	358	ILE	0	-0.015	-0.002	39.087	0.001	0.001	0.000	0.000	0.000	0.000
148	B	359	SER	0	0.035	0.012	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	360	ASN	0	-0.014	-0.017	47.326	0.000	0.000	0.000	0.000	0.000	0.000
150	B	362	VAL	0	0.026	0.019	47.874	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	363	ALA	0	0.003	-0.021	43.364	0.004	0.004	0.000	0.000	0.000	0.000
152	B	364	ASP	-1	-0.801	-0.855	43.770	0.056	0.056	0.000	0.000	0.000	0.000
153	B	365	TYR	0	0.046	-0.008	40.043	0.008	0.008	0.000	0.000	0.000	0.000
154	B	366	SER	0	-0.022	-0.026	39.795	0.001	0.001	0.000	0.000	0.000	0.000
155	B	367	VAL	0	-0.004	-0.015	39.698	0.000	0.000	0.000	0.000	0.000	0.000
156	B	368	LEU	0	-0.030	-0.009	35.431	0.004	0.004	0.000	0.000	0.000	0.000
157	B	369	TYR	0	-0.056	-0.035	35.245	0.003	0.003	0.000	0.000	0.000	0.000
158	B	370	ASN	0	-0.026	-0.024	34.896	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	371	SER	0	-0.052	0.002	34.923	0.001	0.001	0.000	0.000	0.000	0.000
160	B	372	ALA	0	0.022	-0.001	29.560	0.004	0.004	0.000	0.000	0.000	0.000
161	B	373	SER	0	-0.006	0.007	28.153	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	374	PHE	0	-0.040	-0.022	27.650	0.008	0.008	0.000	0.000	0.000	0.000
163	B	375	SER	0	0.020	0.009	24.681	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	376	THR	0	-0.083	-0.052	26.749	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	377	PHE	0	0.051	0.029	29.410	0.011	0.011	0.000	0.000	0.000	0.000
166	B	378	LYS	1	0.856	0.949	30.166	-0.141	-0.141	0.000	0.000	0.000	0.000
167	B	432	CYS	0	-0.104	-0.041	34.991	0.000	0.000	0.000	0.000	0.000	0.000
168	B	380	TYR	0	0.072	0.024	34.009	0.000	0.000	0.000	0.000	0.000	0.000
169	B	381	GLY	0	0.074	0.040	40.052	0.003	0.003	0.000	0.000	0.000	0.000
170	B	382	VAL	0	-0.016	-0.002	42.657	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	383	SER	0	0.009	0.001	42.150	0.003	0.003	0.000	0.000	0.000	0.000
172	B	384	PRO	0	0.074	0.002	38.706	0.000	0.000	0.000	0.000	0.000	0.000
173	B	385	THR	0	-0.015	-0.010	41.253	0.001	0.001	0.000	0.000	0.000	0.000
174	B	386	LYS	1	0.877	0.930	44.317	-0.043	-0.043	0.000	0.000	0.000	0.000
175	B	387	LEU	0	-0.024	0.007	40.346	0.001	0.001	0.000	0.000	0.000	0.000
176	B	388	ASN	0	0.015	-0.007	44.973	0.007	0.007	0.000	0.000	0.000	0.000
177	B	389	ASP	-1	-0.839	-0.903	47.297	0.043	0.043	0.000	0.000	0.000	0.000
178	B	390	LEU	0	-0.056	-0.015	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	525	CYS	0	-0.024	-0.008	48.883	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	392	PHE	0	0.020	0.008	45.268	0.000	0.000	0.000	0.000	0.000	0.000
181	B	393	THR	0	-0.012	-0.013	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	394	ASN	0	-0.021	-0.007	45.373	0.004	0.004	0.000	0.000	0.000	0.000
183	B	395	VAL	0	0.024	0.026	40.710	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	396	TYR	0	-0.088	-0.069	39.523	0.006	0.006	0.000	0.000	0.000	0.000
185	B	397	ALA	0	0.005	0.000	36.093	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	398	ASP	-1	-0.730	-0.804	32.920	0.183	0.183	0.000	0.000	0.000	0.000
187	B	399	SER	0	0.009	-0.008	29.875	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	400	PHE	0	-0.045	-0.029	25.979	0.014	0.014	0.000	0.000	0.000	0.000
189	B	401	VAL	0	0.004	0.011	20.322	-0.017	-0.017	0.000	0.000	0.000	0.000
190	B	402	ILE	0	-0.030	-0.003	21.050	0.018	0.018	0.000	0.000	0.000	0.000
191	B	403	ARG	1	0.829	0.901	14.645	-0.526	-0.526	0.000	0.000	0.000	0.000
192	B	404	GLY	0	0.047	0.018	18.628	-0.048	-0.048	0.000	0.000	0.000	0.000
193	B	405	ASP	-1	-0.845	-0.920	17.593	0.214	0.214	0.000	0.000	0.000	0.000
194	B	406	GLU	-1	-0.795	-0.881	19.356	0.439	0.439	0.000	0.000	0.000	0.000
195	B	407	VAL	0	0.021	0.011	23.119	-0.016	-0.016	0.000	0.000	0.000	0.000
196	B	408	ARG	1	0.800	0.894	20.803	-0.171	-0.171	0.000	0.000	0.000	0.000
197	B	409	GLN	0	0.057	0.023	23.398	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	410	ILE	0	-0.007	0.016	27.217	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	411	ALA	0	-0.006	-0.020	30.077	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	412	PRO	0	0.033	0.021	33.333	0.007	0.007	0.000	0.000	0.000	0.000
201	B	413	GLY	0	0.036	0.024	35.128	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	414	GLN	0	-0.090	-0.014	30.300	0.004	0.004	0.000	0.000	0.000	0.000
203	B	415	THR	0	0.008	0.001	29.627	0.003	0.003	0.000	0.000	0.000	0.000
204	B	416	GLY	0	0.001	-0.003	26.314	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	417	LYS	1	0.823	0.908	20.939	-0.391	-0.391	0.000	0.000	0.000	0.000
206	B	418	ILE	0	0.008	0.009	21.916	0.004	0.004	0.000	0.000	0.000	0.000
207	B	419	ALA	0	0.044	0.026	25.851	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	420	ASP	-1	-0.778	-0.877	28.668	0.159	0.159	0.000	0.000	0.000	0.000
209	B	421	TYR	0	-0.037	-0.023	25.889	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	422	ASN	0	-0.045	-0.023	25.013	0.035	0.035	0.000	0.000	0.000	0.000
211	B	423	TYR	0	0.026	-0.041	28.490	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	424	LYS	1	0.843	0.935	30.749	-0.161	-0.161	0.000	0.000	0.000	0.000
213	B	425	LEU	0	0.000	0.006	33.418	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	426	PRO	0	-0.020	-0.011	35.828	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	427	ASP	-1	-0.849	-0.944	38.598	0.101	0.101	0.000	0.000	0.000	0.000
216	B	428	ASP	-1	-0.935	-0.966	40.371	0.089	0.089	0.000	0.000	0.000	0.000
217	B	429	PHE	0	-0.056	-0.026	37.245	0.000	0.000	0.000	0.000	0.000	0.000
218	B	430	THR	0	0.028	0.018	40.913	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	431	GLY	0	0.022	-0.003	39.758	0.005	0.005	0.000	0.000	0.000	0.000
220	B	433	VAL	0	-0.014	-0.007	30.744	0.010	0.010	0.000	0.000	0.000	0.000
221	B	434	ILE	0	-0.007	0.000	30.901	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	435	ALA	0	0.000	-0.002	25.937	0.019	0.019	0.000	0.000	0.000	0.000
223	B	436	TRP	0	0.039	0.009	24.360	-0.025	-0.025	0.000	0.000	0.000	0.000
224	B	437	ASN	0	-0.020	-0.005	17.495	0.049	0.049	0.000	0.000	0.000	0.000
225	B	438	SER	0	0.022	-0.021	19.839	-0.025	-0.025	0.000	0.000	0.000	0.000
226	B	439	ASN	0	0.023	-0.004	12.846	0.170	0.170	0.000	0.000	0.000	0.000
227	B	440	ASN	0	-0.013	0.006	15.555	0.062	0.062	0.000	0.000	0.000	0.000
228	B	441	LEU	0	-0.045	-0.013	17.877	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	442	ASP	-1	-0.752	-0.808	17.921	0.472	0.472	0.000	0.000	0.000	0.000
230	B	443	SER	0	0.007	0.001	12.293	0.115	0.115	0.000	0.000	0.000	0.000
231	B	444	LYS	1	0.911	0.931	11.848	-0.957	-0.957	0.000	0.000	0.000	0.000
232	B	445	VAL	0	0.026	0.029	7.890	0.224	0.224	0.000	0.000	0.000	0.000
233	B	446	GLY	0	0.033	0.025	7.143	-0.082	-0.082	0.000	0.000	0.000	0.000
234	B	447	GLY	0	0.020	0.026	8.153	0.682	0.682	0.000	0.000	0.000	0.000
235	B	448	ASN	0	-0.099	-0.061	9.858	-0.262	-0.262	0.000	0.000	0.000	0.000
236	B	449	TYR	0	0.055	0.008	8.357	0.059	0.059	0.000	0.000	0.000	0.000
237	B	450	ASN	0	-0.017	-0.001	14.911	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	451	TYR	0	-0.054	-0.032	18.045	-0.090	-0.090	0.000	0.000	0.000	0.000
239	B	452	LEU	0	-0.001	-0.011	18.455	0.062	0.062	0.000	0.000	0.000	0.000
240	B	453	TYR	0	-0.037	-0.049	17.455	-0.037	-0.037	0.000	0.000	0.000	0.000
241	B	454	ARG	1	0.772	0.867	22.472	-0.274	-0.274	0.000	0.000	0.000	0.000
242	B	455	LEU	0	-0.021	-0.005	19.857	-0.014	-0.014	0.000	0.000	0.000	0.000
243	B	456	PHE	0	0.022	-0.003	23.263	-0.023	-0.023	0.000	0.000	0.000	0.000
244	B	457	ARG	1	0.721	0.812	26.744	-0.198	-0.198	0.000	0.000	0.000	0.000
245	B	458	LYS	1	0.924	0.968	30.515	-0.180	-0.180	0.000	0.000	0.000	0.000
246	B	459	SER	0	-0.017	-0.015	33.318	-0.013	-0.013	0.000	0.000	0.000	0.000
247	B	460	ASN	0	0.008	-0.007	32.651	0.012	0.012	0.000	0.000	0.000	0.000
248	B	461	LEU	0	-0.072	-0.012	31.236	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	462	LYS	1	0.950	0.966	34.582	-0.135	-0.135	0.000	0.000	0.000	0.000
250	B	463	PRO	0	0.044	0.003	36.604	0.010	0.010	0.000	0.000	0.000	0.000
251	B	464	PHE	0	-0.005	-0.003	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	465	GLU	-1	-0.812	-0.858	35.715	0.175	0.175	0.000	0.000	0.000	0.000
253	B	466	ARG	1	0.867	0.916	31.747	-0.239	-0.239	0.000	0.000	0.000	0.000
254	B	467	ASP	-1	-0.763	-0.830	31.928	0.237	0.237	0.000	0.000	0.000	0.000
255	B	468	ILE	0	0.010	0.004	30.404	0.021	0.021	0.000	0.000	0.000	0.000
256	B	469	SER	0	-0.024	-0.020	31.413	0.012	0.012	0.000	0.000	0.000	0.000
257	B	470	THR	0	-0.045	-0.036	28.258	0.025	0.025	0.000	0.000	0.000	0.000
258	B	471	GLU	-1	-0.862	-0.931	29.479	0.259	0.259	0.000	0.000	0.000	0.000
259	B	472	ILE	0	-0.032	-0.018	28.460	0.008	0.008	0.000	0.000	0.000	0.000
260	B	473	TYR	0	0.007	0.007	27.546	-0.023	-0.023	0.000	0.000	0.000	0.000
261	B	474	GLN	0	0.000	-0.026	29.016	0.013	0.013	0.000	0.000	0.000	0.000
262	B	475	ALA	0	-0.009	0.002	28.033	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	476	GLY	0	0.039	0.009	29.987	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	477	SER	0	-0.004	0.002	32.772	0.004	0.004	0.000	0.000	0.000	0.000
265	B	478	THR	0	-0.014	-0.007	33.162	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	479	PRO	0	0.030	0.010	34.437	0.011	0.011	0.000	0.000	0.000	0.000
267	B	488	CYS	0	-0.017	0.017	27.676	-0.009	-0.009	0.000	0.000	0.000	0.000
268	B	481	ASN	0	-0.024	-0.014	34.129	0.012	0.012	0.000	0.000	0.000	0.000
269	B	482	GLY	0	0.021	0.021	35.440	-0.011	-0.011	0.000	0.000	0.000	0.000
270	B	483	VAL	0	0.004	0.000	34.411	0.003	0.003	0.000	0.000	0.000	0.000
271	B	484	GLU	-1	-0.883	-0.934	30.163	0.249	0.249	0.000	0.000	0.000	0.000
272	B	485	GLY	0	0.110	0.044	30.174	0.006	0.006	0.000	0.000	0.000	0.000
273	B	486	PHE	0	0.013	0.003	22.239	0.018	0.018	0.000	0.000	0.000	0.000
274	B	487	ASN	0	-0.013	-0.002	26.151	0.034	0.034	0.000	0.000	0.000	0.000
275	B	489	TYR	0	0.040	0.022	21.311	0.004	0.004	0.000	0.000	0.000	0.000
276	B	490	PHE	0	-0.027	-0.024	22.814	-0.027	-0.027	0.000	0.000	0.000	0.000
277	B	491	PRO	0	-0.001	0.007	23.945	0.023	0.023	0.000	0.000	0.000	0.000
278	B	492	LEU	0	-0.041	-0.017	23.394	-0.011	-0.011	0.000	0.000	0.000	0.000
279	B	493	GLN	0	-0.009	-0.010	16.076	0.019	0.019	0.000	0.000	0.000	0.000
280	B	494	SER	0	-0.003	-0.005	15.511	-0.065	-0.065	0.000	0.000	0.000	0.000
281	B	495	TYR	0	-0.028	-0.034	15.561	0.041	0.041	0.000	0.000	0.000	0.000
282	B	496	GLY	0	0.048	0.024	11.221	0.114	0.114	0.000	0.000	0.000	0.000
283	B	497	PHE	0	-0.024	-0.007	10.676	0.122	0.122	0.000	0.000	0.000	0.000
284	B	498	GLN	0	0.024	0.002	6.226	-0.414	-0.414	0.000	0.000	0.000	0.000
285	B	499	PRO	0	-0.017	-0.005	8.034	-0.296	-0.296	0.000	0.000	0.000	0.000
286	B	500	THR	0	0.006	-0.001	5.580	0.080	0.080	0.000	0.000	0.000	0.000
287	B	501	ASN	0	-0.015	0.006	8.634	0.003	0.003	0.000	0.000	0.000	0.000
288	B	502	GLY	0	0.071	0.037	10.292	-0.178	-0.178	0.000	0.000	0.000	0.000
289	B	503	VAL	0	0.033	0.001	12.707	0.111	0.111	0.000	0.000	0.000	0.000
290	B	504	GLY	0	0.020	0.015	16.206	0.027	0.027	0.000	0.000	0.000	0.000
291	B	505	TYR	0	0.031	-0.002	11.890	-0.041	-0.041	0.000	0.000	0.000	0.000
292	B	506	GLN	0	-0.035	0.001	13.202	0.140	0.140	0.000	0.000	0.000	0.000
293	B	507	PRO	0	0.004	0.009	14.794	-0.026	-0.026	0.000	0.000	0.000	0.000
294	B	508	TYR	0	-0.019	-0.001	17.778	-0.083	-0.083	0.000	0.000	0.000	0.000
295	B	509	ARG	1	0.776	0.882	21.422	-0.317	-0.317	0.000	0.000	0.000	0.000
296	B	510	VAL	0	-0.016	-0.015	24.374	-0.030	-0.030	0.000	0.000	0.000	0.000
297	B	511	VAL	0	0.011	-0.006	27.394	0.012	0.012	0.000	0.000	0.000	0.000
298	B	512	VAL	0	-0.038	-0.015	31.099	-0.011	-0.011	0.000	0.000	0.000	0.000
299	B	513	LEU	0	-0.014	0.004	33.985	0.003	0.003	0.000	0.000	0.000	0.000
300	B	514	SER	0	0.014	0.005	37.570	-0.005	-0.005	0.000	0.000	0.000	0.000
301	B	515	PHE	0	0.004	-0.007	39.913	0.002	0.002	0.000	0.000	0.000	0.000
302	B	516	GLU	-1	-0.764	-0.833	43.440	0.097	0.097	0.000	0.000	0.000	0.000
303	B	517	LEU	0	0.013	-0.007	46.213	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	518	LEU	0	-0.003	0.005	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	519	HIS	0	0.018	-0.005	52.229	0.000	0.000	0.000	0.000	0.000	0.000
306	B	520	ALA	0	-0.024	0.004	53.760	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	521	PRO	0	0.022	0.005	55.345	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	522	ALA	0	0.008	0.000	52.316	0.003	0.003	0.000	0.000	0.000	0.000
309	B	523	THR	0	-0.053	-0.044	49.737	0.000	0.000	0.000	0.000	0.000	0.000
310	B	524	VAL	0	-0.031	-0.011	45.955	0.002	0.002	0.000	0.000	0.000	0.000
311	B	526	GLY	0	0.070	0.049	47.615	0.003	0.003	0.000	0.000	0.000	0.000
312	B	527	PRO	0	-0.062	-0.023	47.379	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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