FMO DATABASE

FMODB ID: VN4N1

Calculation Name: 1CF5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | alpha-l-fucopyranose | beta-d-xylopyranose

Ligand 3-letter code: NAG | BMA | MAN | FUC | XYP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CF5

Chain ID: A

ChEMBL ID:

UniProt ID: P24817

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3353317.657815
FMO2-HF: Nuclear repulsion	3257320.544954
FMO2-HF: Total energy	-95997.112861
FMO2-MP2: Total energy	-96286.427283

3D Structure Molmil

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(A:1:ASP)

Summations of interaction energy for fragment #1(A:1:ASP)

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.
-22.254	-12.121	5.36	-6.291	-9.203	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.043

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	ASN	0	0.016	0.006	2.941	2.408	4.717	0.187	-0.937	-1.558	-0.004
4	A	4	PHE	0	-0.008	-0.012	4.665	-0.238	-0.164	-0.001	-0.009	-0.064	0.000
48	A	48	ILE	0	0.020	0.025	4.760	0.471	0.562	-0.001	-0.004	-0.086	0.000
49	A	49	LEU	0	0.001	0.000	2.747	-2.432	0.141	0.950	-1.203	-2.321	0.009
50	A	50	LEU	0	-0.005	0.006	2.550	-12.649	-10.351	2.469	-2.289	-2.479	-0.030
51	A	51	ASN	0	-0.047	-0.039	2.566	1.487	4.065	1.753	-1.794	-2.537	0.014
52	A	52	LEU	0	0.024	0.005	4.075	-3.107	-3.072	0.004	-0.036	-0.003	0.000
61	A	61	SER	0	-0.058	-0.018	4.201	1.642	1.817	-0.001	-0.019	-0.155	0.000
5	A	5	ASP	-1	-0.781	-0.873	8.131	1.204	1.204	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.017	-0.022	10.696	-0.335	-0.335	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.045	-0.036	14.044	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.026	-0.007	13.062	-0.198	-0.198	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.050	-0.004	14.126	-0.257	-0.257	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.012	-0.017	15.614	0.089	0.089	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.087	0.037	17.095	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.963	0.998	17.319	1.086	1.086	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.006	-0.009	13.292	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.009	-0.014	12.855	-0.401	-0.401	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.026	-0.040	13.741	-0.259	-0.259	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.905	0.968	11.442	3.949	3.949	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.030	0.027	6.702	-0.356	-0.356	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.011	-0.002	9.922	-0.621	-0.621	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.814	-0.887	12.348	-2.036	-2.036	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.861	-0.944	8.230	-5.759	-5.759	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.040	-0.030	7.632	-0.693	-0.693	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.721	0.794	8.688	1.930	1.930	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	0.011	10.836	0.333	0.333	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.078	-0.030	5.280	-0.486	-0.486	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.022	-0.002	8.286	0.475	0.475	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.045	-0.011	10.382	0.171	0.171	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.011	-0.007	13.211	0.256	0.256	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.016	-0.015	16.773	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.029	0.015	20.245	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.803	0.895	19.844	1.288	1.288	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.017	0.027	22.734	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.032	-0.056	25.208	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.844	-0.917	24.419	-1.087	-1.087	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.009	0.011	20.845	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.051	-0.025	17.128	0.080	0.080	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.018	19.024	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.001	0.007	14.354	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.009	0.000	15.853	0.208	0.208	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.003	0.008	18.182	0.070	0.070	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.049	-0.031	19.837	0.119	0.119	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.014	0.014	14.272	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.024	0.018	16.305	0.195	0.195	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.774	-0.921	14.747	0.396	0.396	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.069	-0.034	12.774	0.286	0.286	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.917	0.949	10.357	2.422	2.422	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.793	0.908	10.686	-0.772	-0.772	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.028	0.007	9.430	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.016	0.027	7.790	1.004	1.004	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.028	-0.016	10.516	-0.552	-0.552	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.011	-0.013	14.291	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.011	0.008	17.177	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.015	-0.010	13.906	0.072	0.072	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.798	-0.847	13.639	1.602	1.602	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.012	-0.017	7.307	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.048	-0.020	9.118	0.276	0.276	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.031	0.001	5.751	-0.998	-0.998	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.000	0.006	5.942	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.020	-0.006	7.603	-0.456	-0.456	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.777	-0.884	9.511	0.091	0.091	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.015	-0.006	9.629	-0.280	-0.280	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.016	-0.010	12.177	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.027	-0.015	15.020	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.000	-0.002	11.933	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.004	0.005	13.677	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.007	0.002	11.085	0.059	0.059	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.017	-0.011	11.977	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.011	0.001	11.870	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.071	-0.046	9.926	0.127	0.127	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.863	0.940	6.389	-8.775	-8.775	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	-0.016	10.029	0.483	0.483	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.918	0.978	12.051	-2.528	-2.528	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.838	-0.911	11.510	3.623	3.623	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.001	-0.003	13.858	-0.270	-0.270	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.002	-0.005	12.942	0.625	0.625	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.036	-0.018	14.057	-0.384	-0.384	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.040	0.011	13.925	0.211	0.211	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.003	0.019	15.263	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.885	0.955	18.893	-0.520	-0.520	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.855	-0.935	22.087	0.424	0.424	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.034	-0.022	17.462	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.000	0.005	16.197	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.035	0.015	17.946	0.204	0.204	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.799	-0.903	16.650	0.816	0.816	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.022	-0.004	13.668	0.258	0.258	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.006	-0.024	14.187	0.377	0.377	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.014	0.011	16.610	0.201	0.201	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	-0.021	11.340	0.260	0.260	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.036	0.040	8.550	0.625	0.625	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.032	-0.001	6.795	-0.390	-0.390	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.895	0.950	10.777	-3.495	-3.495	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.027	0.016	13.084	0.346	0.346	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.049	-0.027	11.920	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.976	0.990	15.041	-1.786	-1.786	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.845	0.927	14.376	-2.525	-2.525	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.019	-0.005	17.886	-0.259	-0.259	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.000	0.014	18.700	0.135	0.135	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.029	-0.009	17.290	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.006	-0.003	21.495	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.029	0.017	19.867	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.020	-0.006	21.970	0.088	0.088	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.014	-0.004	18.680	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.004	-0.003	19.508	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.025	-0.038	19.756	0.075	0.075	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.881	-0.923	23.563	0.184	0.184	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.025	0.027	24.496	0.067	0.067	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.009	0.004	18.839	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.035	0.004	23.419	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.053	-0.037	26.371	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.036	-0.022	24.610	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.028	-0.004	24.296	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.044	-0.018	26.223	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.935	0.972	26.708	-0.341	-0.341	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.008	0.012	27.201	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.854	0.904	22.778	0.032	0.032	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.860	-0.942	25.586	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.060	-0.034	28.271	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.052	-0.021	22.497	0.040	0.040	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.852	-0.922	24.322	0.040	0.040	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.026	-0.005	19.615	0.035	0.035	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.060	0.009	19.676	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.027	-0.008	15.653	0.061	0.061	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.032	0.024	17.663	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.032	19.776	0.119	0.119	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	-0.001	12.223	0.131	0.131	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.011	-0.019	15.222	0.267	0.267	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.001	-0.005	16.307	0.175	0.175	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.024	-0.016	16.020	0.115	0.115	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.004	-0.001	11.567	0.175	0.175	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.014	0.003	14.270	0.228	0.228	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.033	-0.033	17.336	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.014	0.008	12.957	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.034	0.019	12.738	0.219	0.219	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.059	-0.035	15.326	0.122	0.122	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.013	0.005	17.831	-0.202	-0.202	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.024	-0.002	19.523	-0.095	-0.095	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.001	0.001	22.667	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.003	0.009	24.267	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.032	0.019	22.528	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.035	0.013	19.195	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.012	0.011	19.531	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.014	-0.021	21.052	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.026	0.017	17.956	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.002	-0.011	15.027	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.010	0.010	16.993	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.045	0.018	17.181	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.008	0.031	10.817	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.023	0.024	13.410	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.006	-0.032	14.934	-0.152	-0.152	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.061	-0.059	15.117	-0.158	-0.158	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.010	-0.016	10.197	-0.218	-0.218	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.057	0.034	12.495	-0.312	-0.312	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.780	-0.852	13.615	-0.501	-0.501	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.011	0.005	14.953	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.020	0.013	12.634	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.878	0.942	14.700	0.431	0.431	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.029	0.008	17.698	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.806	0.863	18.835	1.471	1.471	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.011	-0.001	20.953	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.027	0.016	19.046	0.044	0.044	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.752	-0.834	16.785	-1.399	-1.399	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.879	0.923	18.773	1.089	1.089	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.017	0.015	22.055	0.050	0.050	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.001	0.005	17.188	0.053	0.053	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.023	-0.011	19.056	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.911	0.960	19.955	0.382	0.382	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.084	-0.030	22.178	0.043	0.043	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.028	0.007	19.827	0.023	0.023	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.031	0.007	21.166	0.045	0.045	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.010	0.000	23.981	0.055	0.055	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.000	-0.008	23.270	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.035	-0.026	21.622	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.936	0.976	25.364	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.006	0.002	23.917	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.022	0.004	26.398	0.031	0.031	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.048	0.030	29.449	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.013	0.011	29.386	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.040	-0.020	23.072	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.016	0.017	24.910	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.000	-0.003	26.717	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.016	-0.010	24.068	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.793	-0.871	21.268	-0.190	-0.190	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.008	-0.001	23.522	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.075	0.037	26.396	0.019	0.019	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.087	-0.035	17.794	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.011	-0.015	23.055	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.102	0.068	25.291	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.027	-0.022	25.577	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.019	-0.009	23.247	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	195	LYS	0	0.004	0.022	25.534	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.024	-0.021	28.519	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.021	-0.003	26.202	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.004	-0.002	26.570	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.029	0.011	28.677	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.007	0.016	31.733	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.068	-0.024	28.803	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.007	0.002	32.779	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.043	-0.019	35.908	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.010	0.011	36.761	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.030	0.007	34.028	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.900	0.954	34.853	0.253	0.253	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.005	-0.010	30.847	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.802	0.908	35.198	0.196	0.196	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.012	0.006	35.243	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.022	0.014	35.299	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.018	-0.001	30.215	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.873	-0.939	33.692	-0.196	-0.196	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.031	-0.012	29.163	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.009	-0.008	32.317	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.971	0.983	32.234	0.231	0.231	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.019	-0.020	30.926	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.016	-0.006	33.195	0.013	0.013	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.036	0.019	35.872	0.016	0.016	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.039	-0.013	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.990	0.993	36.657	0.088	0.088	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.042	-0.018	32.368	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.002	-0.006	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.036	-0.001	31.169	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.004	34.631	0.017	0.017	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.025	-0.014	34.701	0.018	0.018	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.017	0.012	29.520	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.919	-0.967	31.222	-0.497	-0.497	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.024	0.011	32.721	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.858	-0.935	31.100	-0.484	-0.484	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.049	-0.024	27.736	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.014	-0.002	26.839	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.908	0.971	26.735	0.553	0.553	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.043	0.011	25.731	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.075	-0.040	23.990	-0.116	-0.116	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.018	0.024	21.482	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.945	17.544	1.278	1.278	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.000	0.010	13.579	-0.178	-0.178	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.008	0.015	17.975	0.136	0.136	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.028	0.013	19.278	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.004	-0.004	19.452	0.063	0.063	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.057	0.028	21.287	0.063	0.063	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.955	0.973	24.019	0.110	0.110	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.035	-0.020	22.652	0.041	0.041	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.007	-0.013	24.493	0.022	0.022	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.021	-0.018	26.026	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.056	-0.006	27.980	0.019	0.019	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.859	-0.923	27.063	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.849	-0.912	30.367	-0.155	-0.155	0.000	0.000	0.000	0.000
249	A	249	ASN	-1	-0.890	-0.968	29.163	-0.196	-0.196	0.000	0.000	0.000	0.000

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