FMO DATABASE

FMODB ID: 4QNKN

Calculation Name: 2AUC-A-Xray540

Preferred Name:

Target Type:

Ligand Name: n-acetyl-serine

Ligand 3-letter code: SAC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q7RQ71

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-930298.584436
FMO2-HF: Nuclear repulsion	882269.64286
FMO2-HF: Total energy	-48028.941577
FMO2-MP2: Total energy	-48165.453518

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:88:ASN)

Summations of interaction energy for fragment #1(A:88:ASN)

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.
-2.913	-0.661	-0.027	-1.227	-0.999	0

Interaction energy analysis for fragmet #1(A:88:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.119 / q_NPA : 0.059

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].
4	A	90	LYS	0	-0.051	-0.008	3.812	-2.185	-0.260	-0.030	-1.072	-0.823	-0.001
5	A	90	LYS	1	0.881	1.064	4.096	-1.860	-1.533	0.003	-0.155	-0.176	0.001
6	A	91	LEU	0	0.091	-0.100	6.218	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	91	LEU	0	-0.029	0.129	9.110	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	92	ARG	0	0.132	-0.051	8.357	0.235	0.235	0.000	0.000	0.000	0.000
9	A	92	ARG	1	0.795	1.050	9.194	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	93	ILE	0	0.072	-0.112	10.212	0.041	0.041	0.000	0.000	0.000	0.000
11	A	93	ILE	0	-0.040	0.155	14.085	0.003	0.003	0.000	0.000	0.000	0.000
12	A	94	GLU	0	0.115	-0.130	11.770	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	94	GLU	-1	-0.853	-0.762	10.729	0.585	0.585	0.000	0.000	0.000	0.000
14	A	95	ASP	0	0.137	-0.115	10.078	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	95	ASP	-1	-1.031	-0.859	7.729	0.870	0.870	0.000	0.000	0.000	0.000
16	A	96	ALA	0	-0.005	-0.111	11.280	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	96	ALA	0	-0.068	0.101	14.024	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	97	SER	0	0.036	-0.095	14.331	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	97	SER	0	-0.042	0.058	15.702	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	98	HIS	0	0.100	-0.072	14.032	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	98	HIS	0	-0.097	0.082	12.114	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	99	ASN	0	0.088	-0.060	14.710	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	99	ASN	0	-0.109	0.058	12.249	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	100	ALA	0	0.120	-0.110	16.159	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	100	ALA	0	-0.039	0.125	19.143	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	101	ARG	0	0.124	-0.073	18.753	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	101	ARG	1	0.727	0.985	17.789	-0.261	-0.261	0.000	0.000	0.000	0.000
28	A	102	LYS	0	0.037	-0.094	18.660	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	102	LYS	1	0.750	0.996	14.208	-0.238	-0.238	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.026	-0.118	19.920	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	103	LEU	0	-0.083	0.093	20.021	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	104	GLY	0	-0.001	-0.101	22.281	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	105	LEU	0	0.013	-0.008	23.411	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	105	LEU	0	-0.071	0.098	23.052	0.001	0.001	0.000	0.000	0.000	0.000
35	A	106	ALA	0	0.109	-0.128	23.154	0.017	0.017	0.000	0.000	0.000	0.000
36	A	106	ALA	0	-0.083	0.118	25.072	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	107	PRO	0	-0.039	-0.109	19.824	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.024	0.023	22.654	0.025	0.025	0.000	0.000	0.000	0.000
39	A	108	SER	0	-0.018	0.078	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	109	SER	0	0.133	-0.050	22.727	0.009	0.009	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.033	0.077	23.793	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	110	THR	0	-0.048	-0.121	23.377	0.010	0.010	0.000	0.000	0.000	0.000
43	A	110	THR	0	0.047	0.086	27.263	0.000	0.000	0.000	0.000	0.000	0.000
44	A	111	ASP	0	0.095	-0.119	23.769	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	111	ASP	-1	-0.770	-0.722	23.076	0.117	0.117	0.000	0.000	0.000	0.000
46	A	112	GLU	0	0.120	-0.088	19.955	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.895	-0.767	18.669	0.294	0.294	0.000	0.000	0.000	0.000
48	A	113	LYS	0	0.000	-0.122	19.945	0.012	0.012	0.000	0.000	0.000	0.000
49	A	113	LYS	1	0.815	1.031	22.847	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	114	LYS	0	0.074	-0.064	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	114	LYS	1	0.790	0.980	24.356	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	115	ILE	0	0.108	-0.072	20.322	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	115	ILE	0	-0.111	0.097	18.466	0.001	0.001	0.000	0.000	0.000	0.000
54	A	116	ARG	0	0.092	-0.077	18.503	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	116	ARG	1	0.717	0.961	14.001	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	117	ASP	0	0.074	-0.123	19.361	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	117	ASP	-1	-1.029	-0.853	23.708	0.083	0.083	0.000	0.000	0.000	0.000
58	A	118	LEU	0	0.010	-0.117	22.303	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	118	LEU	0	-0.107	0.086	22.308	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	119	TYR	0	-0.034	-0.107	19.227	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	119	TYR	0	-0.073	0.069	18.558	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	120	GLY	0	0.088	-0.072	17.217	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	121	ASP	0	0.127	0.003	13.534	0.034	0.034	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.937	-0.837	12.511	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	122	SER	0	0.012	-0.095	11.660	0.130	0.130	0.000	0.000	0.000	0.000
66	A	122	SER	0	-0.080	0.042	10.803	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	123	LEU	0	0.078	-0.103	12.794	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	123	LEU	0	-0.065	0.109	14.562	0.005	0.005	0.000	0.000	0.000	0.000
69	A	124	THR	0	0.024	-0.091	13.610	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	124	THR	0	0.009	0.076	15.904	0.009	0.009	0.000	0.000	0.000	0.000
71	A	125	TYR	0	0.113	-0.067	16.019	0.033	0.033	0.000	0.000	0.000	0.000
72	A	125	TYR	0	-0.070	0.095	15.935	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	126	GLU	0	0.074	-0.141	17.332	0.024	0.024	0.000	0.000	0.000	0.000
74	A	126	GLU	-1	-0.967	-0.836	21.144	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	127	GLN	0	0.081	-0.092	19.097	0.014	0.014	0.000	0.000	0.000	0.000
76	A	127	GLN	0	-0.035	0.118	17.741	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.104	-0.042	17.150	0.020	0.020	0.000	0.000	0.000	0.000
78	A	128	TYR	0	-0.148	0.050	16.214	0.009	0.009	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.053	-0.118	18.315	0.022	0.022	0.000	0.000	0.000	0.000
80	A	129	LEU	0	-0.065	0.094	20.832	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	130	GLU	0	0.108	-0.101	21.705	0.010	0.010	0.000	0.000	0.000	0.000
82	A	130	GLU	-1	-1.009	-0.846	22.641	0.004	0.004	0.000	0.000	0.000	0.000
83	A	131	TYR	0	0.067	-0.068	20.151	0.001	0.001	0.000	0.000	0.000	0.000
84	A	131	TYR	0	-0.081	0.061	17.695	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	132	LEU	0	0.040	-0.109	21.656	0.012	0.012	0.000	0.000	0.000	0.000
86	A	132	LEU	0	-0.095	0.082	20.047	0.001	0.001	0.000	0.000	0.000	0.000
87	A	133	THR	0	0.052	-0.084	22.983	0.007	0.007	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.047	0.073	25.417	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	134	MET	0	0.134	-0.072	25.196	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	134	MET	0	-0.146	0.088	23.630	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	135	CYS	0	0.100	-0.092	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	135	CYS	0	-0.189	0.049	23.259	0.006	0.006	0.000	0.000	0.000	0.000
93	A	136	VAL	0	0.049	-0.093	25.833	0.004	0.004	0.000	0.000	0.000	0.000
94	A	136	VAL	0	-0.091	0.083	26.848	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	HIS	0	0.156	-0.058	28.695	0.000	0.000	0.000	0.000	0.000	0.000
96	A	137	HIS	0	-0.147	0.046	29.764	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	138	ASP	0	0.066	-0.104	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.912	-0.797	28.156	0.074	0.074	0.000	0.000	0.000	0.000
99	A	139	ARG	0	0.122	-0.060	29.842	0.000	0.000	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.853	1.047	28.053	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	140	ASP	0	0.085	-0.115	31.282	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	ASP	-1	-1.031	-0.854	33.594	0.049	0.049	0.000	0.000	0.000	0.000
103	A	141	ASN	0	0.093	-0.088	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.073	0.094	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	142	MET	0	0.080	-0.117	33.820	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	142	MET	0	-0.111	0.126	32.562	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	143	GLU	0	0.109	-0.126	35.105	0.000	0.000	0.000	0.000	0.000	0.000
108	A	143	GLU	-1	-1.015	-0.844	36.117	0.060	0.060	0.000	0.000	0.000	0.000
109	A	144	GLU	0	0.085	-0.110	37.453	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.846	-0.767	38.826	0.034	0.034	0.000	0.000	0.000	0.000
111	A	145	LEU	0	0.023	-0.144	38.568	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.061	0.123	36.658	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	ILE	0	0.065	-0.108	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.037	0.133	37.703	0.000	0.000	0.000	0.000	0.000	0.000
115	A	147	LYS	0	0.069	-0.099	40.422	0.000	0.000	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.705	0.994	42.386	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	148	MET	0	0.061	-0.137	43.065	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	148	MET	0	-0.103	0.099	43.299	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	149	PHE	0	-0.022	-0.146	42.976	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	149	PHE	0	-0.035	0.098	38.674	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.043	-0.080	44.284	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.078	0.038	43.805	0.001	0.001	0.000	0.000	0.000	0.000
123	A	151	HIS	0	0.110	-0.035	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	151	HIS	0	-0.140	0.054	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.050	-0.080	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.144	0.054	47.560	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	ASP	0	0.142	-0.093	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.860	-0.740	47.449	0.046	0.046	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.139	-0.026	49.553	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.171	0.015	53.897	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	ASN	0	0.094	-0.041	53.246	0.000	0.000	0.000	0.000	0.000	0.000
132	A	155	ASN	0	-0.144	0.029	53.359	0.001	0.001	0.000	0.000	0.000	0.000
133	A	156	SER	0	0.058	-0.089	49.950	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.096	0.054	49.678	0.000	0.000	0.000	0.000	0.000	0.000
135	A	157	SER	0	0.034	-0.105	49.625	0.001	0.001	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.052	0.062	49.166	0.000	0.000	0.000	0.000	0.000	0.000
137	A	158	GLY	0	-0.036	-0.103	45.417	0.002	0.002	0.000	0.000	0.000	0.000
138	A	159	PHE	0	0.046	-0.009	44.137	0.003	0.003	0.000	0.000	0.000	0.000
139	A	159	PHE	0	-0.126	0.077	43.879	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.075	-0.111	44.993	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	160	LEU	0	-0.084	0.108	45.093	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	THR	0	0.059	-0.055	45.265	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.037	0.038	47.896	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	162	LYS	0	0.160	-0.058	43.379	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.802	1.051	40.788	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	163	ASN	0	0.106	-0.046	44.196	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.087	0.062	48.039	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.048	-0.108	46.778	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.023	0.107	47.264	0.001	0.001	0.000	0.000	0.000	0.000
150	A	165	MET	0	0.091	-0.114	42.595	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.089	0.132	41.509	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	LYS	0	0.131	-0.059	42.147	0.001	0.001	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.769	1.027	42.658	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.061	-0.049	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	ASN	0	-0.125	0.041	47.436	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	ILE	0	0.115	-0.053	44.232	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.099	0.076	42.368	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LEU	0	0.070	-0.114	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.064	0.087	37.499	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.017	-0.054	40.174	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	THR	0	-0.115	0.024	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.002	-0.051	42.291	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.090	0.043	45.388	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.026	-0.097	42.922	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	172	TRP	0	-0.078	0.059	43.052	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.069	-0.078	39.111	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	ASP	0	0.037	0.000	35.817	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.955	-0.841	34.668	0.039	0.039	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.138	-0.093	36.804	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.125	0.104	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.054	-0.115	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.080	0.099	34.300	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.067	-0.075	37.498	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.104	0.005	37.166	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	0	0.150	-0.093	39.163	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-1.002	-0.856	42.961	0.032	0.032	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.023	-0.121	38.773	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.097	0.080	36.516	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLU	0	0.095	-0.121	35.378	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.851	-0.739	33.736	0.045	0.045	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.097	-0.051	35.721	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.091	0.087	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.032	-0.078	37.696	0.005	0.005	0.000	0.000	0.000	0.000
184	A	182	ASN	0	-0.122	0.032	40.991	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	ASP	0	0.113	-0.108	35.801	0.001	0.001	0.000	0.000	0.000	0.000
186	A	183	ASP	-1	-0.971	-0.825	33.713	0.070	0.070	0.000	0.000	0.000	0.000
187	A	184	ALA	0	0.086	-0.112	33.719	0.006	0.006	0.000	0.000	0.000	0.000
188	A	184	ALA	0	-0.049	0.123	33.789	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.026	-0.125	34.657	0.006	0.006	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.097	0.089	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	186	ASN	0	0.045	-0.079	37.654	0.002	0.002	0.000	0.000	0.000	0.000
192	A	186	ASN	0	-0.112	0.064	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	187	ALA	0	0.134	-0.094	33.066	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	187	ALA	0	-0.070	0.110	32.135	0.001	0.001	0.000	0.000	0.000	0.000
195	A	188	PHE	0	0.083	-0.068	33.787	0.007	0.007	0.000	0.000	0.000	0.000
196	A	188	PHE	0	-0.125	0.072	33.725	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	189	SER	0	-0.046	-0.074	35.300	0.001	0.001	0.000	0.000	0.000	0.000
198	A	189	SER	0	-0.068	0.012	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	190	SER	0	0.074	-0.009	38.714	0.000	0.000	0.000	0.000	0.000	0.000
200	A	190	SER	0	-0.049	0.034	39.318	0.001	0.001	0.000	0.000	0.000	0.000
201	A	191	GLU	0	0.068	-0.127	40.703	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	191	GLU	-1	-1.018	-0.859	43.177	0.058	0.058	0.000	0.000	0.000	0.000
203	A	192	ASP	0	0.036	-0.114	42.871	0.002	0.002	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.942	-0.869	46.736	0.046	0.046	0.000	0.000	0.000	0.000
205	A	193	ARG	0	0.065	-0.088	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	193	ARG	1	0.867	1.046	46.543	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	194	ILE	0	0.074	-0.083	41.367	0.002	0.002	0.000	0.000	0.000	0.000
208	A	194	ILE	0	-0.047	0.110	39.305	0.000	0.000	0.000	0.000	0.000	0.000
209	A	195	ASN	0	0.171	-0.064	40.958	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	195	ASN	0	-0.112	0.077	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.131	-0.095	39.209	0.005	0.005	0.000	0.000	0.000	0.000
212	A	196	TYR	0	-0.128	0.042	40.692	0.000	0.000	0.000	0.000	0.000	0.000
213	A	197	LYS	0	0.031	-0.074	38.379	0.001	0.001	0.000	0.000	0.000	0.000
214	A	197	LYS	1	0.875	1.049	39.240	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	198	LEU	0	0.210	-0.034	35.800	0.002	0.002	0.000	0.000	0.000	0.000
216	A	198	LEU	0	-0.140	0.072	34.051	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	199	PHE	0	0.094	-0.076	34.375	0.007	0.007	0.000	0.000	0.000	0.000
218	A	199	PHE	0	-0.103	0.059	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	200	CYS	0	0.077	-0.115	33.983	0.005	0.005	0.000	0.000	0.000	0.000
220	A	200	CYS	0	-0.157	0.050	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	201	GLU	0	0.018	-0.102	32.067	0.000	0.000	0.000	0.000	0.000	0.000
222	A	201	GLU	-1	-1.004	-0.857	32.196	0.093	0.093	0.000	0.000	0.000	0.000
223	A	202	ASP	0	0.068	-0.125	29.749	0.008	0.008	0.000	0.000	0.000	0.000
224	A	202	ASP	-1	-0.994	-0.843	30.278	0.122	0.122	0.000	0.000	0.000	0.000
225	A	203	ILE	0	-0.137	-0.158	28.358	0.013	0.013	0.000	0.000	0.000	0.000
226	A	203	ILE	0	0.041	0.039	30.776	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:ASN)