FMO DATABASE

FMODB ID: YQ322

Calculation Name: 7C8W-AB-Xray232

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7C8W

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	-4449390.666724
FMO2-HF: Nuclear repulsion	4324799.611251
FMO2-HF: Total energy	-124591.055472
FMO2-MP2: Total energy	-124952.587421

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.
-763.9607	-717.8593	243.5031	-115.5556	-174.0489	0.1102

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.
-1.794	0.274	0.004	-0.856	-1.217	0

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 : 0.001 / q_NPA : -0.013

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].
3	A	3	GLN	0	-0.027	-0.006	3.511	-2.209	-0.553	0.002	-0.767	-0.891
4	A	4	LEU	0	-0.027	-0.014	5.854	0.239	0.239	0.000	0.000	0.000
5	A	5	VAL	0	0.052	0.019	9.347	-0.022	-0.022	0.000	0.000	0.000
6	A	6	GLU	-1	-0.770	-0.868	11.997	-1.019	-1.019	0.000	0.000	0.000
7	A	7	SER	0	-0.032	-0.020	15.733	-0.031	-0.031	0.000	0.000	0.000
8	A	8	GLY	0	0.029	0.028	17.728	0.035	0.035	0.000	0.000	0.000
9	A	9	GLY	0	0.041	0.022	21.404	-0.029	-0.029	0.000	0.000	0.000
10	A	10	GLY	0	-0.020	-0.011	24.247	0.013	0.013	0.000	0.000	0.000
11	A	11	LEU	0	-0.025	-0.009	27.425	0.008	0.008	0.000	0.000	0.000
12	A	12	VAL	0	-0.014	0.004	31.137	0.002	0.002	0.000	0.000	0.000
13	A	13	GLN	0	0.031	0.009	33.466	0.018	0.018	0.000	0.000	0.000
14	A	14	ALA	0	0.060	0.023	36.195	-0.012	-0.012	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.019	37.671	0.008	0.008	0.000	0.000	0.000
16	A	16	GLY	0	-0.015	-0.001	35.028	-0.002	-0.002	0.000	0.000	0.000
17	A	17	SER	0	-0.046	-0.035	31.103	-0.001	-0.001	0.000	0.000	0.000
18	A	18	LEU	0	0.018	0.001	25.371	-0.003	-0.003	0.000	0.000	0.000
19	A	19	ARG	1	0.904	0.965	20.932	0.652	0.652	0.000	0.000	0.000
20	A	20	LEU	0	0.006	0.024	20.679	-0.016	-0.016	0.000	0.000	0.000
21	A	21	SER	0	-0.045	-0.045	16.928	0.049	0.049	0.000	0.000	0.000
22	A	96	CYS	0	-0.060	0.000	14.570	-0.065	-0.065	0.000	0.000	0.000
23	A	23	ALA	0	0.042	0.029	11.035	0.042	0.042	0.000	0.000	0.000
24	A	24	ALA	0	0.031	0.009	9.183	-0.163	-0.163	0.000	0.000	0.000
25	A	25	SER	0	-0.026	-0.017	3.795	-0.349	-0.159	-0.001	-0.019	-0.170
26	A	26	GLY	0	0.030	0.016	3.628	-0.531	-0.484	0.004	-0.055	0.004
27	A	27	PHE	0	-0.007	-0.005	4.349	1.360	1.535	-0.001	-0.015	-0.160
28	A	28	PRO	0	0.039	0.032	8.148	-0.279	-0.279	0.000	0.000	0.000
29	A	29	VAL	0	-0.007	-0.006	11.403	0.188	0.188	0.000	0.000	0.000
30	A	30	GLU	-1	-0.884	-0.930	13.637	-0.457	-0.457	0.000	0.000	0.000
31	A	31	VAL	0	-0.002	0.010	12.976	0.111	0.111	0.000	0.000	0.000
32	A	32	TRP	0	-0.029	-0.022	10.465	0.080	0.080	0.000	0.000	0.000
33	A	33	ARG	1	0.753	0.866	16.921	0.319	0.319	0.000	0.000	0.000
34	A	34	MET	0	0.009	0.024	13.787	-0.053	-0.053	0.000	0.000	0.000
35	A	35	GLU	-1	-0.760	-0.848	17.581	-0.350	-0.350	0.000	0.000	0.000
36	A	36	TRP	0	0.034	0.004	18.189	-0.086	-0.086	0.000	0.000	0.000
37	A	37	TYR	0	-0.072	-0.067	18.988	0.085	0.085	0.000	0.000	0.000
38	A	38	ARG	1	0.775	0.856	21.898	0.284	0.284	0.000	0.000	0.000
39	A	39	GLN	0	0.009	0.007	23.034	0.033	0.033	0.000	0.000	0.000
40	A	40	ALA	0	0.036	0.030	25.394	-0.010	-0.010	0.000	0.000	0.000
41	A	41	PRO	0	0.024	-0.008	28.793	0.008	0.008	0.000	0.000	0.000
42	A	42	GLY	0	-0.006	0.005	30.187	0.011	0.011	0.000	0.000	0.000
43	A	43	LYS	1	0.888	0.943	29.736	0.212	0.212	0.000	0.000	0.000
44	A	44	GLU	-1	-0.871	-0.926	27.085	-0.196	-0.196	0.000	0.000	0.000
45	A	45	ARG	1	0.815	0.919	17.549	0.466	0.466	0.000	0.000	0.000
46	A	46	GLU	-1	-0.780	-0.840	25.076	-0.271	-0.271	0.000	0.000	0.000
47	A	47	GLY	0	0.014	-0.005	24.070	-0.038	-0.038	0.000	0.000	0.000
48	A	48	VAL	0	-0.039	-0.013	24.353	0.023	0.023	0.000	0.000	0.000
49	A	49	ALA	0	0.021	-0.012	24.201	0.030	0.030	0.000	0.000	0.000
50	A	50	ALA	0	-0.004	0.001	22.321	-0.043	-0.043	0.000	0.000	0.000
51	A	51	ILE	0	-0.019	-0.008	19.877	0.042	0.042	0.000	0.000	0.000
52	A	52	GLU	-1	-0.769	-0.879	20.725	-0.386	-0.386	0.000	0.000	0.000
53	A	53	SER	0	0.041	0.021	19.385	-0.022	-0.022	0.000	0.000	0.000
54	A	54	TYR	0	-0.060	-0.056	18.211	0.035	0.035	0.000	0.000	0.000
55	A	55	GLY	0	0.026	0.031	21.628	0.027	0.027	0.000	0.000	0.000
56	A	56	HIS	1	0.837	0.927	23.705	0.312	0.312	0.000	0.000	0.000
57	A	57	GLY	0	0.074	0.032	25.973	0.025	0.025	0.000	0.000	0.000
58	A	58	THR	0	-0.041	-0.021	24.930	-0.034	-0.034	0.000	0.000	0.000
59	A	59	ARG	1	0.804	0.891	26.285	0.322	0.322	0.000	0.000	0.000
60	A	60	TYR	0	0.047	0.017	27.169	-0.041	-0.041	0.000	0.000	0.000
61	A	61	ALA	0	0.033	0.025	28.996	0.024	0.024	0.000	0.000	0.000
62	A	62	ASP	-1	-0.900	-0.960	30.695	-0.208	-0.208	0.000	0.000	0.000
63	A	63	SER	0	-0.019	-0.029	31.745	0.007	0.007	0.000	0.000	0.000
64	A	64	VAL	0	-0.031	-0.012	28.855	-0.002	-0.002	0.000	0.000	0.000
65	A	65	LYS	1	0.827	0.927	32.286	0.236	0.236	0.000	0.000	0.000
66	A	66	GLY	0	-0.008	0.004	33.093	0.015	0.015	0.000	0.000	0.000
67	A	67	ARG	1	0.740	0.840	33.083	0.275	0.275	0.000	0.000	0.000
68	A	68	PHE	0	0.009	-0.006	27.720	-0.017	-0.017	0.000	0.000	0.000
69	A	69	THR	0	-0.052	-0.032	27.205	0.022	0.022	0.000	0.000	0.000
70	A	70	ILE	0	-0.026	0.009	20.993	-0.031	-0.031	0.000	0.000	0.000
71	A	71	SER	0	-0.030	-0.021	22.349	0.030	0.030	0.000	0.000	0.000
72	A	72	ARG	1	0.849	0.913	16.915	0.612	0.612	0.000	0.000	0.000
73	A	73	ASP	-1	-0.779	-0.873	17.291	-0.775	-0.775	0.000	0.000	0.000
74	A	74	ASN	0	0.030	-0.017	15.686	-0.168	-0.168	0.000	0.000	0.000
75	A	75	ALA	0	-0.019	0.007	14.748	-0.088	-0.088	0.000	0.000	0.000
76	A	76	LYS	1	0.895	0.953	13.732	0.766	0.766	0.000	0.000	0.000
77	A	77	ASN	0	-0.002	0.007	8.973	0.225	0.225	0.000	0.000	0.000
78	A	78	THR	0	0.014	-0.011	11.749	-0.256	-0.256	0.000	0.000	0.000
79	A	79	VAL	0	-0.014	-0.012	14.438	0.164	0.164	0.000	0.000	0.000
80	A	80	TYR	0	-0.078	-0.061	17.356	-0.036	-0.036	0.000	0.000	0.000
81	A	81	LEU	0	0.007	0.002	20.218	0.044	0.044	0.000	0.000	0.000
82	A	82	GLN	0	-0.004	-0.006	23.195	-0.031	-0.031	0.000	0.000	0.000
83	A	83	MET	0	-0.040	-0.013	26.190	0.002	0.002	0.000	0.000	0.000
84	A	84	ASN	0	0.075	0.029	28.893	-0.007	-0.007	0.000	0.000	0.000
85	A	85	SER	0	0.025	0.006	32.560	0.002	0.002	0.000	0.000	0.000
86	A	86	LEU	0	-0.013	0.019	30.301	0.006	0.006	0.000	0.000	0.000
87	A	87	LYS	1	0.898	0.938	34.312	0.234	0.234	0.000	0.000	0.000
88	A	88	PRO	0	0.063	0.027	34.403	-0.013	-0.013	0.000	0.000	0.000
89	A	89	GLU	-1	-0.835	-0.908	34.228	-0.225	-0.225	0.000	0.000	0.000
90	A	90	ASP	-1	-0.777	-0.842	30.491	-0.302	-0.302	0.000	0.000	0.000
91	A	91	THR	0	-0.020	-0.006	29.339	-0.034	-0.034	0.000	0.000	0.000
92	A	92	ALA	0	-0.025	-0.013	26.403	0.019	0.019	0.000	0.000	0.000
93	A	93	VAL	0	0.008	0.022	20.913	-0.019	-0.019	0.000	0.000	0.000
94	A	94	TYR	0	-0.017	-0.035	21.777	0.024	0.024	0.000	0.000	0.000
95	A	95	TYR	0	0.025	0.005	17.122	-0.014	-0.014	0.000	0.000	0.000
96	A	97	ASN	0	0.058	0.022	13.994	-0.088	-0.088	0.000	0.000	0.000
97	A	98	VAL	0	0.035	0.016	11.017	0.029	0.029	0.000	0.000	0.000
98	A	99	LYS	1	0.833	0.919	14.106	0.475	0.475	0.000	0.000	0.000
99	A	100	ASP	-1	-0.760	-0.904	12.305	-0.217	-0.217	0.000	0.000	0.000
100	A	101	ASP	-1	-0.823	-0.881	14.657	-0.031	-0.031	0.000	0.000	0.000
101	A	102	GLY	0	0.037	0.029	13.834	0.055	0.055	0.000	0.000	0.000
102	A	103	GLN	0	0.004	-0.003	13.248	0.170	0.170	0.000	0.000	0.000
103	A	104	LEU	0	-0.012	-0.005	7.257	0.031	0.031	0.000	0.000	0.000
104	A	105	ALA	0	-0.002	0.002	6.187	-0.116	-0.116	0.000	0.000	0.000
105	A	106	TYR	0	-0.057	-0.042	6.046	0.742	0.742	0.000	0.000	0.000
106	A	107	HIS	0	0.004	-0.004	5.251	-0.362	-0.362	0.000	0.000	0.000
107	A	108	TYR	0	-0.007	-0.009	8.372	-0.223	-0.223	0.000	0.000	0.000
108	A	109	ASP	-1	-0.909	-0.946	10.944	-0.587	-0.587	0.000	0.000	0.000
109	A	110	TYR	0	0.031	0.006	9.663	0.072	0.072	0.000	0.000	0.000
110	A	111	TRP	0	-0.029	-0.026	9.852	-0.030	-0.030	0.000	0.000	0.000
111	A	112	GLY	0	0.041	0.036	10.888	-0.119	-0.119	0.000	0.000	0.000
112	A	113	GLN	0	-0.029	-0.010	11.780	-0.009	-0.009	0.000	0.000	0.000
113	A	114	GLY	0	0.001	-0.006	14.625	0.136	0.136	0.000	0.000	0.000
114	A	115	THR	0	-0.081	-0.057	17.470	0.003	0.003	0.000	0.000	0.000
115	A	116	GLN	0	0.027	0.013	20.321	0.034	0.034	0.000	0.000	0.000
116	A	117	VAL	0	0.018	0.012	24.054	-0.016	-0.016	0.000	0.000	0.000
117	A	118	THR	0	-0.045	-0.031	26.923	0.024	0.024	0.000	0.000	0.000
118	A	119	VAL	0	0.001	0.012	30.585	-0.005	-0.005	0.000	0.000	0.000
119	A	120	SER	0	-0.002	-0.013	33.762	0.015	0.015	0.000	0.000	0.000
120	A	121	ALA	0	-0.004	-0.014	37.035	-0.001	-0.001	0.000	0.000	0.000
121	A	122	GLY	0	-0.001	0.017	40.127	0.007	0.007	0.000	0.000	0.000
122	B	333	THR	0	0.027	-0.004	54.186	-0.001	-0.001	0.000	0.000	0.000
123	B	334	ASN	0	-0.033	-0.010	49.266	0.003	0.003	0.000	0.000	0.000
124	B	335	LEU	0	0.023	0.013	46.722	0.001	0.001	0.000	0.000	0.000
125	B	361	CYS	0	-0.094	-0.020	44.319	-0.002	-0.002	0.000	0.000	0.000
126	B	337	PRO	0	0.077	0.051	42.338	0.005	0.005	0.000	0.000	0.000
127	B	338	PHE	0	0.014	-0.016	38.884	-0.001	-0.001	0.000	0.000	0.000
128	B	339	GLY	0	0.035	0.018	37.331	0.003	0.003	0.000	0.000	0.000
129	B	340	GLU	-1	-0.879	-0.927	36.339	0.031	0.031	0.000	0.000	0.000
130	B	341	VAL	0	-0.039	-0.022	34.255	-0.008	-0.008	0.000	0.000	0.000
131	B	342	PHE	0	0.015	-0.012	32.728	0.001	0.001	0.000	0.000	0.000
132	B	343	ASN	0	-0.010	0.001	31.718	0.012	0.012	0.000	0.000	0.000
133	B	344	ALA	0	-0.011	0.015	31.977	-0.005	-0.005	0.000	0.000	0.000
134	B	345	THR	0	0.042	0.004	28.857	0.004	0.004	0.000	0.000	0.000
135	B	346	ARG	1	0.833	0.911	24.006	0.051	0.051	0.000	0.000	0.000
136	B	347	PHE	0	0.047	0.035	26.428	-0.003	-0.003	0.000	0.000	0.000
137	B	348	ALA	0	-0.008	0.004	27.076	-0.015	-0.015	0.000	0.000	0.000
138	B	349	SER	0	0.024	-0.002	24.789	0.015	0.015	0.000	0.000	0.000
139	B	350	VAL	0	0.026	0.032	24.437	-0.005	-0.005	0.000	0.000	0.000
140	B	351	TYR	0	0.002	0.001	26.107	0.000	0.000	0.000	0.000	0.000
141	B	352	ALA	0	-0.040	-0.017	28.433	-0.003	-0.003	0.000	0.000	0.000
142	B	353	TRP	0	-0.074	-0.004	30.527	0.006	0.006	0.000	0.000	0.000
143	B	354	ASN	0	0.014	0.015	31.319	-0.008	-0.008	0.000	0.000	0.000
144	B	355	ARG	1	0.848	0.888	33.872	-0.008	-0.008	0.000	0.000	0.000
145	B	356	LYS	1	0.815	0.906	37.274	-0.031	-0.031	0.000	0.000	0.000
146	B	357	ARG	1	0.897	0.947	39.580	-0.008	-0.008	0.000	0.000	0.000
147	B	358	ILE	0	-0.048	-0.020	41.661	0.000	0.000	0.000	0.000	0.000
148	B	359	SER	0	0.038	-0.011	44.772	0.000	0.000	0.000	0.000	0.000
149	B	360	ASN	0	-0.015	-0.002	48.507	0.000	0.000	0.000	0.000	0.000
150	B	362	VAL	0	0.034	0.027	49.797	0.000	0.000	0.000	0.000	0.000
151	B	363	ALA	0	0.014	-0.019	45.004	0.001	0.001	0.000	0.000	0.000
152	B	364	ASP	-1	-0.814	-0.864	45.338	0.078	0.078	0.000	0.000	0.000
153	B	365	TYR	0	0.049	0.000	41.900	0.003	0.003	0.000	0.000	0.000
154	B	366	SER	0	0.004	-0.011	41.530	0.005	0.005	0.000	0.000	0.000
155	B	367	VAL	0	-0.015	-0.017	41.464	0.008	0.008	0.000	0.000	0.000
156	B	368	LEU	0	-0.033	-0.008	37.693	0.005	0.005	0.000	0.000	0.000
157	B	369	TYR	0	-0.022	-0.029	37.225	0.010	0.010	0.000	0.000	0.000
158	B	370	ASN	0	-0.043	-0.028	37.981	0.002	0.002	0.000	0.000	0.000
159	B	371	SER	0	0.030	0.039	35.389	0.008	0.008	0.000	0.000	0.000
160	B	372	ALA	0	-0.002	-0.007	33.799	0.004	0.004	0.000	0.000	0.000
161	B	373	SER	0	-0.063	-0.035	30.505	0.012	0.012	0.000	0.000	0.000
162	B	374	PHE	0	-0.023	-0.008	29.276	0.009	0.009	0.000	0.000	0.000
163	B	375	SER	0	0.054	0.023	26.186	0.004	0.004	0.000	0.000	0.000
164	B	376	THR	0	-0.087	-0.052	28.305	0.006	0.006	0.000	0.000	0.000
165	B	377	PHE	0	0.043	0.025	30.240	-0.009	-0.009	0.000	0.000	0.000
166	B	378	LYS	1	0.862	0.956	30.256	-0.113	-0.113	0.000	0.000	0.000
167	B	432	CYS	0	-0.096	-0.038	35.463	0.000	0.000	0.000	0.000	0.000
168	B	380	TYR	0	0.067	0.021	34.370	0.006	0.006	0.000	0.000	0.000
169	B	381	GLY	0	0.078	0.044	40.456	-0.003	-0.003	0.000	0.000	0.000
170	B	382	VAL	0	-0.025	-0.010	43.196	-0.002	-0.002	0.000	0.000	0.000
171	B	383	SER	0	-0.014	-0.009	42.768	0.003	0.003	0.000	0.000	0.000
172	B	384	PRO	0	0.068	0.010	39.535	-0.003	-0.003	0.000	0.000	0.000
173	B	385	THR	0	-0.031	-0.024	42.001	0.000	0.000	0.000	0.000	0.000
174	B	386	LYS	1	0.963	0.992	44.733	-0.064	-0.064	0.000	0.000	0.000
175	B	387	LEU	0	-0.015	0.006	41.313	-0.004	-0.004	0.000	0.000	0.000
176	B	388	ASN	0	-0.004	-0.020	45.985	-0.004	-0.004	0.000	0.000	0.000
177	B	389	ASP	-1	-0.881	-0.938	48.587	0.060	0.060	0.000	0.000	0.000
178	B	390	LEU	0	-0.073	-0.027	48.285	-0.003	-0.003	0.000	0.000	0.000
179	B	525	CYS	0	-0.017	-0.012	49.877	-0.001	-0.001	0.000	0.000	0.000
180	B	392	PHE	0	0.006	0.000	45.945	-0.001	-0.001	0.000	0.000	0.000
181	B	393	THR	0	0.035	0.025	50.240	0.000	0.000	0.000	0.000	0.000
182	B	394	ASN	0	-0.008	-0.004	46.897	-0.002	-0.002	0.000	0.000	0.000
183	B	395	VAL	0	0.032	0.028	42.012	0.003	0.003	0.000	0.000	0.000
184	B	396	TYR	0	-0.089	-0.070	40.473	-0.005	-0.005	0.000	0.000	0.000
185	B	397	ALA	0	0.016	0.017	37.223	0.005	0.005	0.000	0.000	0.000
186	B	398	ASP	-1	-0.715	-0.801	34.258	0.017	0.017	0.000	0.000	0.000
187	B	399	SER	0	0.000	-0.008	31.404	0.009	0.009	0.000	0.000	0.000
188	B	400	PHE	0	-0.038	-0.028	26.886	-0.017	-0.017	0.000	0.000	0.000
189	B	401	VAL	0	0.004	0.012	21.621	0.016	0.016	0.000	0.000	0.000
190	B	402	ILE	0	-0.034	-0.006	21.964	-0.027	-0.027	0.000	0.000	0.000
191	B	403	ARG	1	0.822	0.899	15.213	-0.220	-0.220	0.000	0.000	0.000
192	B	404	GLY	0	0.056	0.027	19.056	-0.017	-0.017	0.000	0.000	0.000
193	B	405	ASP	-1	-0.856	-0.936	17.799	0.319	0.319	0.000	0.000	0.000
194	B	406	GLU	-1	-0.810	-0.888	19.944	0.069	0.069	0.000	0.000	0.000
195	B	407	VAL	0	0.023	0.013	23.443	-0.022	-0.022	0.000	0.000	0.000
196	B	408	ARG	1	0.812	0.904	21.314	-0.248	-0.248	0.000	0.000	0.000
197	B	409	GLN	0	0.065	0.027	23.961	-0.027	-0.027	0.000	0.000	0.000
198	B	410	ILE	0	-0.013	0.015	27.709	-0.014	-0.014	0.000	0.000	0.000
199	B	411	ALA	0	0.014	-0.010	30.442	0.011	0.011	0.000	0.000	0.000
200	B	412	PRO	0	0.027	0.037	33.630	-0.006	-0.006	0.000	0.000	0.000
201	B	413	GLY	0	0.038	0.016	35.468	0.008	0.008	0.000	0.000	0.000
202	B	414	GLN	0	-0.118	-0.031	30.790	0.011	0.011	0.000	0.000	0.000
203	B	415	THR	0	0.005	-0.012	30.897	-0.008	-0.008	0.000	0.000	0.000
204	B	416	GLY	0	0.010	0.007	26.820	0.016	0.016	0.000	0.000	0.000
205	B	417	LYS	1	0.837	0.902	21.239	0.067	0.067	0.000	0.000	0.000
206	B	418	ILE	0	0.001	0.008	22.793	-0.016	-0.016	0.000	0.000	0.000
207	B	419	ALA	0	0.052	0.033	26.574	-0.007	-0.007	0.000	0.000	0.000
208	B	420	ASP	-1	-0.767	-0.879	29.471	-0.002	-0.002	0.000	0.000	0.000
209	B	421	TYR	0	-0.045	-0.027	26.953	-0.012	-0.012	0.000	0.000	0.000
210	B	422	ASN	0	-0.049	-0.028	25.951	-0.018	-0.018	0.000	0.000	0.000
211	B	423	TYR	0	0.029	-0.038	29.310	0.001	0.001	0.000	0.000	0.000
212	B	424	LYS	1	0.874	0.954	31.499	-0.005	-0.005	0.000	0.000	0.000
213	B	425	LEU	0	-0.003	0.012	34.184	-0.002	-0.002	0.000	0.000	0.000
214	B	426	PRO	0	-0.014	-0.008	36.584	-0.003	-0.003	0.000	0.000	0.000
215	B	427	ASP	-1	-0.838	-0.943	38.769	0.036	0.036	0.000	0.000	0.000
216	B	428	ASP	-1	-0.928	-0.960	40.649	0.030	0.030	0.000	0.000	0.000
217	B	429	PHE	0	-0.064	-0.030	37.336	0.000	0.000	0.000	0.000	0.000
218	B	430	THR	0	0.021	0.011	41.311	0.006	0.006	0.000	0.000	0.000
219	B	431	GLY	0	0.022	-0.006	40.279	-0.004	-0.004	0.000	0.000	0.000
220	B	433	VAL	0	-0.020	-0.010	31.250	-0.005	-0.005	0.000	0.000	0.000
221	B	434	ILE	0	-0.008	0.002	32.283	0.009	0.009	0.000	0.000	0.000
222	B	435	ALA	0	-0.008	-0.009	26.895	-0.008	-0.008	0.000	0.000	0.000
223	B	436	TRP	0	0.021	0.008	26.461	0.004	0.004	0.000	0.000	0.000
224	B	437	ASN	0	-0.025	-0.013	19.053	-0.020	-0.020	0.000	0.000	0.000
225	B	438	SER	0	0.024	-0.018	21.533	-0.003	-0.003	0.000	0.000	0.000
226	B	439	ASN	0	0.018	-0.007	14.897	-0.065	-0.065	0.000	0.000	0.000
227	B	440	ASN	0	-0.011	0.006	17.793	0.006	0.006	0.000	0.000	0.000
228	B	441	LEU	0	-0.034	-0.007	20.105	-0.020	-0.020	0.000	0.000	0.000
229	B	442	ASP	-1	-0.758	-0.805	19.989	0.061	0.061	0.000	0.000	0.000
230	B	443	SER	0	-0.012	-0.018	14.450	-0.018	-0.018	0.000	0.000	0.000
231	B	444	LYS	1	0.922	0.957	14.080	0.090	0.090	0.000	0.000	0.000
232	B	445	VAL	0	0.051	0.026	9.999	0.008	0.008	0.000	0.000	0.000
233	B	446	GLY	0	0.027	0.024	8.807	-0.098	-0.098	0.000	0.000	0.000
234	B	447	GLY	0	0.022	0.028	9.829	-0.240	-0.240	0.000	0.000	0.000
235	B	448	ASN	0	-0.097	-0.065	11.833	-0.085	-0.085	0.000	0.000	0.000
236	B	449	TYR	0	0.053	0.013	10.147	0.014	0.014	0.000	0.000	0.000
237	B	450	ASN	0	-0.061	-0.032	16.866	0.010	0.010	0.000	0.000	0.000
238	B	451	TYR	0	-0.028	-0.034	19.734	0.019	0.019	0.000	0.000	0.000
239	B	452	LEU	0	0.001	0.000	19.999	-0.018	-0.018	0.000	0.000	0.000
240	B	453	TYR	0	-0.018	-0.034	18.447	0.030	0.030	0.000	0.000	0.000
241	B	454	ARG	1	0.769	0.861	23.495	0.072	0.072	0.000	0.000	0.000
242	B	455	LEU	0	-0.034	-0.008	21.031	0.022	0.022	0.000	0.000	0.000
243	B	456	PHE	0	0.006	-0.006	24.152	0.007	0.007	0.000	0.000	0.000
244	B	457	ARG	1	0.764	0.854	27.890	0.055	0.055	0.000	0.000	0.000
245	B	458	LYS	1	0.943	0.964	31.604	0.102	0.102	0.000	0.000	0.000
246	B	459	SER	0	0.008	0.012	34.736	0.002	0.002	0.000	0.000	0.000
247	B	460	ASN	0	0.000	-0.017	33.644	-0.010	-0.010	0.000	0.000	0.000
248	B	461	LEU	0	-0.102	-0.025	32.059	-0.004	-0.004	0.000	0.000	0.000
249	B	462	LYS	1	0.885	0.921	35.432	0.040	0.040	0.000	0.000	0.000
250	B	463	PRO	0	0.040	0.004	37.570	-0.001	-0.001	0.000	0.000	0.000
251	B	464	PHE	0	-0.001	-0.005	37.219	-0.003	-0.003	0.000	0.000	0.000
252	B	465	GLU	-1	-0.773	-0.837	36.877	-0.042	-0.042	0.000	0.000	0.000
253	B	466	ARG	1	0.867	0.904	33.339	0.034	0.034	0.000	0.000	0.000
254	B	467	ASP	-1	-0.772	-0.844	32.980	-0.083	-0.083	0.000	0.000	0.000
255	B	468	ILE	0	0.021	0.009	31.600	-0.004	-0.004	0.000	0.000	0.000
256	B	469	SER	0	-0.016	-0.020	32.324	-0.008	-0.008	0.000	0.000	0.000
257	B	470	THR	0	-0.025	-0.016	29.661	-0.004	-0.004	0.000	0.000	0.000
258	B	471	GLU	-1	-0.894	-0.949	30.857	-0.150	-0.150	0.000	0.000	0.000
259	B	472	ILE	0	-0.014	-0.008	30.361	-0.002	-0.002	0.000	0.000	0.000
260	B	473	TYR	0	-0.009	0.001	28.779	0.014	0.014	0.000	0.000	0.000
261	B	474	GLN	0	0.018	-0.016	30.301	-0.019	-0.019	0.000	0.000	0.000
262	B	475	ALA	0	-0.002	0.009	28.713	0.014	0.014	0.000	0.000	0.000
263	B	476	GLY	0	0.034	0.017	30.779	-0.009	-0.009	0.000	0.000	0.000
264	B	477	SER	0	0.025	-0.008	33.487	0.000	0.000	0.000	0.000	0.000
265	B	478	THR	0	-0.006	0.009	33.782	0.009	0.009	0.000	0.000	0.000
266	B	479	PRO	0	0.024	0.012	35.005	-0.006	-0.006	0.000	0.000	0.000
267	B	488	CYS	0	-0.029	0.029	28.825	0.011	0.011	0.000	0.000	0.000
268	B	481	ASN	0	-0.045	-0.022	35.339	-0.002	-0.002	0.000	0.000	0.000
269	B	482	GLY	0	0.039	0.025	37.252	0.006	0.006	0.000	0.000	0.000
270	B	483	VAL	0	0.001	-0.008	36.058	-0.012	-0.012	0.000	0.000	0.000
271	B	484	GLU	-1	-0.826	-0.882	31.124	-0.251	-0.251	0.000	0.000	0.000
272	B	485	GLY	0	0.124	0.053	31.732	-0.014	-0.014	0.000	0.000	0.000
273	B	486	PHE	0	-0.015	-0.012	22.182	0.000	0.000	0.000	0.000	0.000
274	B	487	ASN	0	-0.072	-0.039	26.788	-0.023	-0.023	0.000	0.000	0.000
275	B	489	TYR	0	0.028	0.009	23.076	-0.038	-0.038	0.000	0.000	0.000
276	B	490	PHE	0	0.011	0.007	23.888	0.026	0.026	0.000	0.000	0.000
277	B	491	PRO	0	-0.016	0.000	25.237	-0.007	-0.007	0.000	0.000	0.000
278	B	492	LEU	0	-0.033	-0.014	24.528	0.025	0.025	0.000	0.000	0.000
279	B	493	GLN	0	-0.020	-0.017	17.129	-0.060	-0.060	0.000	0.000	0.000
280	B	494	SER	0	-0.017	-0.032	16.767	0.056	0.056	0.000	0.000	0.000
281	B	495	TYR	0	-0.034	-0.036	16.657	-0.023	-0.023	0.000	0.000	0.000
282	B	496	GLY	0	0.036	0.020	12.330	-0.078	-0.078	0.000	0.000	0.000
283	B	497	PHE	0	-0.021	-0.010	11.717	0.098	0.098	0.000	0.000	0.000
284	B	498	GLN	0	0.031	0.000	7.737	0.064	0.064	0.000	0.000	0.000
285	B	499	PRO	0	-0.013	0.001	10.766	0.103	0.103	0.000	0.000	0.000
286	B	500	THR	0	0.019	0.009	7.808	-0.077	-0.077	0.000	0.000	0.000
287	B	501	ASN	0	-0.023	0.009	9.481	0.344	0.344	0.000	0.000	0.000
288	B	502	GLY	0	0.060	0.032	10.967	-0.042	-0.042	0.000	0.000	0.000
289	B	503	VAL	0	0.039	0.003	13.314	-0.089	-0.089	0.000	0.000	0.000
290	B	504	GLY	0	0.017	0.016	16.651	-0.061	-0.061	0.000	0.000	0.000
291	B	505	TYR	0	-0.003	-0.022	12.452	-0.012	-0.012	0.000	0.000	0.000
292	B	506	GLN	0	-0.030	0.002	14.503	-0.116	-0.116	0.000	0.000	0.000
293	B	507	PRO	0	-0.009	0.003	16.170	-0.029	-0.029	0.000	0.000	0.000
294	B	508	TYR	0	-0.001	0.007	19.071	0.031	0.031	0.000	0.000	0.000
295	B	509	ARG	1	0.782	0.882	22.685	-0.118	-0.118	0.000	0.000	0.000
296	B	510	VAL	0	-0.015	-0.013	25.866	0.015	0.015	0.000	0.000	0.000
297	B	511	VAL	0	0.007	-0.010	28.557	-0.015	-0.015	0.000	0.000	0.000
298	B	512	VAL	0	-0.029	-0.015	32.337	0.009	0.009	0.000	0.000	0.000
299	B	513	LEU	0	-0.019	0.008	34.883	-0.008	-0.008	0.000	0.000	0.000
300	B	514	SER	0	0.045	0.016	38.567	0.002	0.002	0.000	0.000	0.000
301	B	515	PHE	0	-0.006	-0.006	40.729	-0.002	-0.002	0.000	0.000	0.000
302	B	516	GLU	-1	-0.788	-0.862	44.336	0.014	0.014	0.000	0.000	0.000
303	B	517	LEU	0	-0.002	-0.006	47.163	0.001	0.001	0.000	0.000	0.000
304	B	518	LEU	0	-0.005	0.005	50.109	-0.002	-0.002	0.000	0.000	0.000
305	B	519	HIS	0	0.006	0.001	53.296	0.002	0.002	0.000	0.000	0.000
306	B	520	ALA	0	-0.005	-0.008	55.292	-0.002	-0.002	0.000	0.000	0.000
307	B	521	PRO	0	0.008	0.007	55.721	0.002	0.002	0.000	0.000	0.000
308	B	522	ALA	0	0.010	0.002	53.305	-0.001	-0.001	0.000	0.000	0.000
309	B	523	THR	0	-0.076	-0.053	51.184	0.000	0.000	0.000	0.000	0.000
310	B	524	VAL	0	0.007	0.007	46.442	0.001	0.001	0.000	0.000	0.000
311	B	526	GLY	0	0.075	0.049	49.181	0.001	0.001	0.000	0.000	0.000
312	B	527	PRO	0	-0.068	-0.021	48.849	-0.004	-0.004	0.000	0.000	0.000

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