FMO DATABASE

FMODB ID: PK283

Calculation Name: 1OA2-C-Xray31

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1OA2

Chain ID: C

ChEMBL ID:

UniProt ID: O00095

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2579064.759632
FMO2-HF: Nuclear repulsion	2494536.927683
FMO2-HF: Total energy	-84527.831949
FMO2-MP2: Total energy	-84775.291261

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(C:1:PCA)

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.
-18.503	-8.843	7.395	-6.928	-10.126	-0.042

Interaction energy analysis for fragmet #1(C:1:PCA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	3	SER	0	0.001	0.004	3.836	-1.073	1.454	-0.020	-1.375	-1.133	0.003
4	C	32	CYS	0	-0.056	-0.021	5.999	0.154	0.154	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.870	-0.909	9.059	-1.025	-1.025	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.018	-0.008	10.971	-0.052	-0.052	0.000	0.000	0.000	0.000
7	C	7	TRP	0	-0.001	-0.015	12.797	0.028	0.028	0.000	0.000	0.000	0.000
8	C	8	ALA	0	0.005	0.018	7.016	0.099	0.099	0.000	0.000	0.000	0.000
9	C	9	THR	0	-0.032	-0.027	7.894	0.191	0.191	0.000	0.000	0.000	0.000
10	C	10	PHE	0	0.028	0.022	2.751	-4.353	-2.176	2.903	-1.532	-3.548	-0.020
11	C	11	THR	0	0.009	0.000	5.316	0.031	0.054	-0.001	-0.001	-0.021	0.000
12	C	12	GLY	0	0.024	0.007	7.078	0.633	0.633	0.000	0.000	0.000	0.000
13	C	13	ASN	0	-0.052	-0.029	8.354	-0.376	-0.376	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.013	0.014	11.572	-0.147	-0.147	0.000	0.000	0.000	0.000
15	C	15	TYR	0	0.021	0.021	9.958	-0.289	-0.289	0.000	0.000	0.000	0.000
16	C	16	THR	0	-0.013	-0.023	9.162	0.383	0.383	0.000	0.000	0.000	0.000
17	C	17	VAL	0	0.017	0.014	6.877	-0.174	-0.174	0.000	0.000	0.000	0.000
18	C	18	SER	0	-0.029	-0.021	8.094	-0.202	-0.202	0.000	0.000	0.000	0.000
19	C	19	ASN	0	0.009	-0.026	9.703	0.015	0.015	0.000	0.000	0.000	0.000
20	C	20	ASN	0	-0.037	-0.027	11.254	0.093	0.093	0.000	0.000	0.000	0.000
21	C	21	LEU	0	-0.002	0.004	13.451	0.078	0.078	0.000	0.000	0.000	0.000
22	C	22	TRP	0	0.025	-0.004	16.310	0.003	0.003	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.024	0.020	19.417	0.025	0.025	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.012	0.001	18.530	0.009	0.009	0.000	0.000	0.000	0.000
25	C	25	SER	0	-0.036	-0.026	20.614	0.004	0.004	0.000	0.000	0.000	0.000
26	C	26	ALA	0	-0.033	-0.006	23.850	0.023	0.023	0.000	0.000	0.000	0.000
27	C	27	GLY	0	-0.036	-0.035	24.385	0.021	0.021	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.029	0.003	22.916	-0.013	-0.013	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.022	-0.003	20.324	0.017	0.017	0.000	0.000	0.000	0.000
30	C	30	PHE	0	-0.011	-0.007	13.357	0.010	0.010	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.062	0.017	13.889	0.077	0.077	0.000	0.000	0.000	0.000
32	C	33	VAL	0	0.026	0.021	6.572	0.307	0.307	0.000	0.000	0.000	0.000
33	C	34	THR	0	0.021	-0.020	3.648	-1.223	-0.871	0.001	-0.126	-0.226	0.000
34	C	35	VAL	0	-0.019	-0.008	2.566	-0.624	1.625	1.943	-1.437	-2.755	0.012
35	C	36	VAL	0	-0.005	-0.001	2.141	-10.490	-8.352	2.571	-2.453	-2.256	-0.037
36	C	37	SER	0	0.007	-0.017	4.866	1.376	1.480	-0.001	-0.003	-0.099	0.000
37	C	38	LEU	0	0.006	0.016	5.097	-0.434	-0.344	-0.001	-0.001	-0.088	0.000
38	C	39	SER	0	-0.035	-0.012	7.737	-0.464	-0.464	0.000	0.000	0.000	0.000
39	C	40	GLY	0	-0.011	-0.004	10.740	-0.185	-0.185	0.000	0.000	0.000	0.000
40	C	41	GLY	0	0.036	0.015	12.395	-0.195	-0.195	0.000	0.000	0.000	0.000
41	C	42	ALA	0	-0.064	-0.028	9.321	0.362	0.362	0.000	0.000	0.000	0.000
42	C	43	SER	0	-0.044	-0.028	8.478	-0.417	-0.417	0.000	0.000	0.000	0.000
43	C	44	TRP	0	-0.049	-0.037	6.681	0.281	0.281	0.000	0.000	0.000	0.000
44	C	45	HIS	0	-0.018	-0.019	7.323	0.048	0.048	0.000	0.000	0.000	0.000
45	C	46	ALA	0	0.009	0.016	8.597	-0.399	-0.399	0.000	0.000	0.000	0.000
46	C	47	ASP	-1	-0.793	-0.864	10.482	-1.222	-1.222	0.000	0.000	0.000	0.000
47	C	48	TRP	0	-0.004	-0.011	13.101	-0.042	-0.042	0.000	0.000	0.000	0.000
48	C	49	GLN	0	0.017	-0.004	16.121	0.095	0.095	0.000	0.000	0.000	0.000
49	C	50	TRP	0	0.003	0.019	16.975	-0.008	-0.008	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.002	0.001	22.058	0.039	0.039	0.000	0.000	0.000	0.000
51	C	52	GLY	0	0.034	0.016	25.571	-0.006	-0.006	0.000	0.000	0.000	0.000
52	C	53	GLY	0	0.084	0.042	27.204	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	54	GLN	0	0.007	0.007	28.236	-0.014	-0.014	0.000	0.000	0.000	0.000
54	C	55	ASN	0	0.012	-0.003	29.495	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	56	ASN	0	-0.026	-0.015	27.259	0.012	0.012	0.000	0.000	0.000	0.000
56	C	57	VAL	0	0.040	0.035	22.117	-0.021	-0.021	0.000	0.000	0.000	0.000
57	C	58	LYS	1	0.784	0.884	20.607	0.289	0.289	0.000	0.000	0.000	0.000
58	C	59	SER	0	-0.066	-0.020	16.586	-0.057	-0.057	0.000	0.000	0.000	0.000
59	C	60	TYR	0	0.016	-0.003	17.217	0.044	0.044	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.014	0.035	12.116	0.168	0.168	0.000	0.000	0.000	0.000
61	C	62	ASN	0	-0.060	-0.049	13.014	0.176	0.176	0.000	0.000	0.000	0.000
62	C	63	SER	0	0.043	0.036	11.066	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	64	GLN	0	0.005	-0.009	12.415	-0.102	-0.102	0.000	0.000	0.000	0.000
64	C	65	ILE	0	-0.009	0.010	13.296	0.166	0.166	0.000	0.000	0.000	0.000
65	C	66	ALA	0	0.001	0.009	15.673	-0.093	-0.093	0.000	0.000	0.000	0.000
66	C	67	ILE	0	-0.015	-0.003	17.094	-0.007	-0.007	0.000	0.000	0.000	0.000
67	C	68	PRO	0	-0.002	-0.008	19.811	-0.043	-0.043	0.000	0.000	0.000	0.000
68	C	69	GLN	0	0.028	0.022	22.134	-0.016	-0.016	0.000	0.000	0.000	0.000
69	C	70	LYS	1	0.885	0.956	21.908	-0.189	-0.189	0.000	0.000	0.000	0.000
70	C	71	ARG	1	0.850	0.923	27.052	-0.221	-0.221	0.000	0.000	0.000	0.000
71	C	72	THR	0	0.039	0.021	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	73	VAL	0	0.096	0.040	30.204	0.012	0.012	0.000	0.000	0.000	0.000
73	C	74	ASN	0	-0.064	-0.064	31.728	0.010	0.010	0.000	0.000	0.000	0.000
74	C	75	SER	0	-0.059	-0.007	31.909	0.005	0.005	0.000	0.000	0.000	0.000
75	C	76	ILE	0	-0.036	-0.003	27.475	0.011	0.011	0.000	0.000	0.000	0.000
76	C	77	SER	0	-0.030	-0.027	29.967	-0.012	-0.012	0.000	0.000	0.000	0.000
77	C	78	SER	0	-0.011	-0.006	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	79	MET	0	-0.044	-0.017	24.430	0.009	0.009	0.000	0.000	0.000	0.000
79	C	80	PRO	0	0.025	0.032	23.256	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	81	THR	0	-0.011	0.005	19.439	0.017	0.017	0.000	0.000	0.000	0.000
81	C	82	THR	0	-0.036	-0.020	19.056	-0.029	-0.029	0.000	0.000	0.000	0.000
82	C	83	ALA	0	0.036	0.006	17.669	0.040	0.040	0.000	0.000	0.000	0.000
83	C	84	SER	0	-0.043	-0.008	16.895	-0.048	-0.048	0.000	0.000	0.000	0.000
84	C	85	TRP	0	-0.032	-0.013	15.891	-0.018	-0.018	0.000	0.000	0.000	0.000
85	C	86	SER	0	0.006	-0.003	16.545	0.000	0.000	0.000	0.000	0.000	0.000
86	C	87	TYR	0	0.004	-0.027	16.807	-0.063	-0.063	0.000	0.000	0.000	0.000
87	C	88	SER	0	-0.043	0.006	17.160	0.025	0.025	0.000	0.000	0.000	0.000
88	C	89	GLY	0	0.069	0.005	18.934	-0.047	-0.047	0.000	0.000	0.000	0.000
89	C	90	SER	0	-0.050	-0.014	20.938	0.044	0.044	0.000	0.000	0.000	0.000
90	C	91	ASN	0	-0.014	-0.022	24.207	0.003	0.003	0.000	0.000	0.000	0.000
91	C	92	ILE	0	-0.012	0.007	21.114	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	93	ARG	1	0.808	0.904	24.175	0.219	0.219	0.000	0.000	0.000	0.000
93	C	94	ALA	0	0.051	0.020	20.962	-0.021	-0.021	0.000	0.000	0.000	0.000
94	C	95	ASN	0	-0.028	0.004	22.025	0.008	0.008	0.000	0.000	0.000	0.000
95	C	96	VAL	0	0.014	0.018	18.376	-0.037	-0.037	0.000	0.000	0.000	0.000
96	C	97	ALA	0	0.019	-0.001	19.993	0.028	0.028	0.000	0.000	0.000	0.000
97	C	98	TYR	0	0.007	-0.031	20.072	-0.016	-0.016	0.000	0.000	0.000	0.000
98	C	99	ASH	0	-0.080	-0.090	21.068	-0.029	-0.029	0.000	0.000	0.000	0.000
99	C	100	LEU	0	-0.012	-0.005	21.709	0.032	0.032	0.000	0.000	0.000	0.000
100	C	101	PHE	0	0.036	0.040	22.902	-0.014	-0.014	0.000	0.000	0.000	0.000
101	C	102	THR	0	-0.010	-0.021	26.432	0.021	0.021	0.000	0.000	0.000	0.000
102	C	103	ALA	0	0.018	0.009	29.265	-0.015	-0.015	0.000	0.000	0.000	0.000
103	C	104	ALA	0	0.026	0.016	31.670	0.012	0.012	0.000	0.000	0.000	0.000
104	C	105	ASN	0	-0.012	0.001	32.350	0.013	0.013	0.000	0.000	0.000	0.000
105	C	106	PRO	0	0.016	0.007	30.075	0.000	0.000	0.000	0.000	0.000	0.000
106	C	107	ASN	0	-0.034	-0.037	28.347	0.018	0.018	0.000	0.000	0.000	0.000
107	C	108	HIS	0	-0.085	-0.036	27.695	-0.013	-0.013	0.000	0.000	0.000	0.000
108	C	109	VAL	0	0.011	0.013	25.206	0.012	0.012	0.000	0.000	0.000	0.000
109	C	110	THR	0	0.015	-0.007	20.335	-0.010	-0.010	0.000	0.000	0.000	0.000
110	C	111	TYR	0	-0.015	0.002	22.088	0.002	0.002	0.000	0.000	0.000	0.000
111	C	112	SER	0	0.027	0.015	23.254	-0.014	-0.014	0.000	0.000	0.000	0.000
112	C	113	GLY	0	0.025	0.001	26.846	0.016	0.016	0.000	0.000	0.000	0.000
113	C	114	ASP	-1	-0.795	-0.885	29.588	0.020	0.020	0.000	0.000	0.000	0.000
114	C	115	TYR	0	-0.071	-0.049	31.465	-0.006	-0.006	0.000	0.000	0.000	0.000
115	C	116	GLU	-1	-0.776	-0.847	25.959	-0.036	-0.036	0.000	0.000	0.000	0.000
116	C	117	LEU	0	-0.056	-0.025	27.416	-0.005	-0.005	0.000	0.000	0.000	0.000
117	C	118	MET	0	0.018	0.028	24.250	0.005	0.005	0.000	0.000	0.000	0.000
118	C	119	ILE	0	-0.015	-0.004	24.878	0.001	0.001	0.000	0.000	0.000	0.000
119	C	120	TRP	0	-0.006	-0.022	24.069	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.016	0.005	20.941	0.004	0.004	0.000	0.000	0.000	0.000
121	C	122	GLY	0	0.028	0.012	23.154	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.875	0.938	24.089	0.079	0.079	0.000	0.000	0.000	0.000
123	C	124	TYR	0	-0.029	-0.002	22.921	0.010	0.010	0.000	0.000	0.000	0.000
124	C	125	GLY	0	0.067	0.024	26.135	-0.012	-0.012	0.000	0.000	0.000	0.000
125	C	126	ASP	-1	-0.934	-0.959	28.925	-0.135	-0.135	0.000	0.000	0.000	0.000
126	C	127	ILE	0	0.011	0.029	25.723	0.006	0.006	0.000	0.000	0.000	0.000
127	C	128	GLY	0	-0.027	-0.044	30.049	0.011	0.011	0.000	0.000	0.000	0.000
128	C	129	PRO	0	-0.012	-0.003	29.978	-0.009	-0.009	0.000	0.000	0.000	0.000
129	C	130	ILE	0	0.045	0.038	30.135	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	131	GLY	0	-0.004	-0.002	32.983	0.008	0.008	0.000	0.000	0.000	0.000
131	C	132	SER	0	-0.021	-0.001	36.603	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	133	SER	0	0.007	-0.001	37.731	0.007	0.007	0.000	0.000	0.000	0.000
133	C	134	GLN	0	-0.062	-0.054	38.397	0.001	0.001	0.000	0.000	0.000	0.000
134	C	135	GLY	0	-0.004	0.016	39.643	0.004	0.004	0.000	0.000	0.000	0.000
135	C	136	THR	0	-0.017	-0.018	37.514	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	137	VAL	0	-0.022	0.009	35.265	0.003	0.003	0.000	0.000	0.000	0.000
137	C	138	ASN	0	0.044	0.023	36.092	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	139	VAL	0	-0.001	-0.004	31.825	0.004	0.004	0.000	0.000	0.000	0.000
139	C	140	GLY	0	0.023	0.011	31.417	0.001	0.001	0.000	0.000	0.000	0.000
140	C	141	GLY	0	-0.033	-0.006	31.832	0.003	0.003	0.000	0.000	0.000	0.000
141	C	142	GLN	0	0.058	0.027	28.389	0.012	0.012	0.000	0.000	0.000	0.000
142	C	143	SER	0	-0.042	-0.040	32.930	0.003	0.003	0.000	0.000	0.000	0.000
143	C	144	TRP	0	-0.051	-0.027	27.078	-0.007	-0.007	0.000	0.000	0.000	0.000
144	C	145	THR	0	0.000	-0.005	33.280	0.003	0.003	0.000	0.000	0.000	0.000
145	C	146	LEU	0	0.000	0.012	33.407	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	147	TYR	0	-0.028	-0.021	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
147	C	148	TYR	0	0.000	-0.028	34.544	0.004	0.004	0.000	0.000	0.000	0.000
148	C	149	GLY	0	0.032	0.010	35.838	-0.005	-0.005	0.000	0.000	0.000	0.000
149	C	150	TYR	0	-0.035	0.003	35.783	0.006	0.006	0.000	0.000	0.000	0.000
150	C	151	ASN	0	0.001	0.009	29.981	-0.011	-0.011	0.000	0.000	0.000	0.000
151	C	152	GLY	0	0.025	0.011	33.672	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	ALA	0	-0.003	-0.022	35.706	0.004	0.004	0.000	0.000	0.000	0.000
153	C	154	MET	0	-0.039	0.021	28.712	0.009	0.009	0.000	0.000	0.000	0.000
154	C	155	GLN	0	0.019	0.029	34.020	-0.005	-0.005	0.000	0.000	0.000	0.000
155	C	156	VAL	0	0.037	0.010	29.978	0.007	0.007	0.000	0.000	0.000	0.000
156	C	157	TYR	0	0.013	-0.004	31.607	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	158	SER	0	0.010	0.008	29.457	0.001	0.001	0.000	0.000	0.000	0.000
158	C	159	PHE	0	-0.004	0.000	29.563	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	160	VAL	0	-0.011	-0.013	28.741	0.000	0.000	0.000	0.000	0.000	0.000
160	C	161	ALA	0	0.008	0.012	27.850	0.006	0.006	0.000	0.000	0.000	0.000
161	C	162	GLN	0	-0.018	-0.020	29.676	-0.008	-0.008	0.000	0.000	0.000	0.000
162	C	163	THR	0	-0.005	0.001	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	164	ASN	0	0.019	0.005	24.628	0.001	0.001	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.006	-0.001	25.017	0.008	0.008	0.000	0.000	0.000	0.000
165	C	166	THR	0	0.034	0.008	21.359	0.006	0.006	0.000	0.000	0.000	0.000
166	C	167	ASN	0	-0.025	-0.004	20.577	-0.009	-0.009	0.000	0.000	0.000	0.000
167	C	168	TYR	0	0.023	0.009	21.830	-0.007	-0.007	0.000	0.000	0.000	0.000
168	C	169	SER	0	0.009	-0.001	22.397	0.040	0.040	0.000	0.000	0.000	0.000
169	C	170	GLY	0	0.027	0.020	24.628	-0.025	-0.025	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.783	-0.901	25.390	0.212	0.212	0.000	0.000	0.000	0.000
171	C	172	VAL	0	0.038	0.012	23.912	-0.024	-0.024	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.854	0.952	26.956	-0.149	-0.149	0.000	0.000	0.000	0.000
173	C	174	ASN	0	-0.023	-0.017	29.861	-0.014	-0.014	0.000	0.000	0.000	0.000
174	C	175	PHE	0	0.008	0.005	28.208	-0.011	-0.011	0.000	0.000	0.000	0.000
175	C	176	PHE	0	0.025	0.005	27.261	-0.010	-0.010	0.000	0.000	0.000	0.000
176	C	177	ASN	0	0.011	-0.006	32.362	-0.008	-0.008	0.000	0.000	0.000	0.000
177	C	178	TYR	0	0.051	0.043	34.689	-0.007	-0.007	0.000	0.000	0.000	0.000
178	C	179	LEU	0	-0.008	-0.012	32.755	-0.008	-0.008	0.000	0.000	0.000	0.000
179	C	180	ARG	1	0.812	0.888	36.499	-0.086	-0.086	0.000	0.000	0.000	0.000
180	C	181	ASP	-1	-0.888	-0.921	38.330	0.065	0.065	0.000	0.000	0.000	0.000
181	C	182	ASN	0	-0.058	-0.027	39.687	-0.007	-0.007	0.000	0.000	0.000	0.000
182	C	183	LYS	1	0.881	0.943	38.358	-0.019	-0.019	0.000	0.000	0.000	0.000
183	C	184	GLY	0	0.025	0.031	40.769	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	185	TYR	0	-0.023	-0.009	31.992	0.004	0.004	0.000	0.000	0.000	0.000
185	C	186	ASN	0	0.072	0.019	38.202	0.009	0.009	0.000	0.000	0.000	0.000
186	C	187	ALA	0	0.041	0.007	35.022	0.003	0.003	0.000	0.000	0.000	0.000
187	C	188	ALA	0	-0.078	-0.035	35.173	0.009	0.009	0.000	0.000	0.000	0.000
188	C	189	GLY	0	0.020	-0.003	37.006	0.004	0.004	0.000	0.000	0.000	0.000
189	C	190	GLN	0	-0.009	0.019	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	191	TYR	0	-0.021	-0.013	29.326	0.015	0.015	0.000	0.000	0.000	0.000
191	C	192	VAL	0	0.008	0.003	24.402	-0.013	-0.013	0.000	0.000	0.000	0.000
192	C	193	LEU	0	-0.043	-0.024	24.735	0.023	0.023	0.000	0.000	0.000	0.000
193	C	194	SER	0	0.011	-0.005	20.429	0.016	0.016	0.000	0.000	0.000	0.000
194	C	195	TYR	0	0.018	-0.017	19.526	-0.018	-0.018	0.000	0.000	0.000	0.000
195	C	196	GLN	0	-0.017	-0.008	16.326	0.043	0.043	0.000	0.000	0.000	0.000
196	C	197	PHE	0	0.017	0.016	15.321	-0.025	-0.025	0.000	0.000	0.000	0.000
197	C	198	GLY	0	0.053	0.018	15.313	0.008	0.008	0.000	0.000	0.000	0.000
198	C	199	THR	0	-0.056	-0.004	15.568	0.009	0.009	0.000	0.000	0.000	0.000
199	C	200	GLU	-1	-0.799	-0.900	18.007	-0.184	-0.184	0.000	0.000	0.000	0.000
200	C	201	PRO	0	-0.046	-0.006	18.215	0.032	0.032	0.000	0.000	0.000	0.000
201	C	202	PHE	0	0.014	0.001	21.361	0.004	0.004	0.000	0.000	0.000	0.000
202	C	203	THR	0	0.008	0.000	24.412	-0.005	-0.005	0.000	0.000	0.000	0.000
203	C	204	GLY	0	0.028	0.025	23.954	0.015	0.015	0.000	0.000	0.000	0.000
204	C	205	SER	0	-0.023	-0.022	19.926	-0.034	-0.034	0.000	0.000	0.000	0.000
205	C	206	GLY	0	0.007	-0.011	18.340	0.066	0.066	0.000	0.000	0.000	0.000
206	C	207	THR	0	0.013	0.001	12.717	-0.041	-0.041	0.000	0.000	0.000	0.000
207	C	208	LEU	0	-0.067	-0.011	14.172	0.108	0.108	0.000	0.000	0.000	0.000
208	C	209	ASN	0	0.040	0.003	11.470	-0.211	-0.211	0.000	0.000	0.000	0.000
209	C	210	VAL	0	-0.018	-0.013	11.438	0.102	0.102	0.000	0.000	0.000	0.000
210	C	211	ALA	0	0.017	0.005	11.239	0.060	0.060	0.000	0.000	0.000	0.000
211	C	212	SER	0	-0.017	-0.007	12.544	0.168	0.168	0.000	0.000	0.000	0.000
212	C	213	TRP	0	0.049	0.031	13.539	-0.096	-0.096	0.000	0.000	0.000	0.000
213	C	214	THR	0	0.018	0.024	14.073	0.141	0.141	0.000	0.000	0.000	0.000
214	C	215	ALA	0	0.013	0.012	16.626	-0.092	-0.092	0.000	0.000	0.000	0.000
215	C	216	SER	0	-0.002	0.002	18.148	0.063	0.063	0.000	0.000	0.000	0.000
216	C	217	ILE	0	0.006	-0.008	20.705	-0.046	-0.046	0.000	0.000	0.000	0.000
217	C	218	ASN	-1	-0.791	-0.884	23.699	0.259	0.259	0.000	0.000	0.000	0.000
218	C	301	NAG	0	0.027	0.019	61.547	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	301	NAG	0	0.063	0.057	66.050	0.000	0.000	0.000	0.000	0.000	0.000
220	C	2111	HOH	0	0.029	0.020	60.571	0.000	0.000	0.000	0.000	0.000	0.000
221	C	2112	HOH	0	-0.032	-0.025	61.267	0.000	0.000	0.000	0.000	0.000	0.000
222	D	2056	HOH	0	-0.034	-0.033	72.609	0.000	0.000	0.000	0.000	0.000	0.000
223	D	2057	HOH	0	-0.051	-0.036	65.997	0.000	0.000	0.000	0.000	0.000	0.000
224	D	2058	HOH	0	0.026	0.018	64.118	0.000	0.000	0.000	0.000	0.000	0.000
225	D	2059	HOH	0	-0.028	-0.021	68.936	0.000	0.000	0.000	0.000	0.000	0.000

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