FMO DATABASE

FMODB ID: 5R9QZ

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	OptAll
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	-935104.793384
FMO2-HF: Nuclear repulsion	887075.709211
FMO2-HF: Total energy	-48029.084173
FMO2-MP2: Total energy	-48165.607996

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.
-4.387	-1.816	0.066	-1.476	-1.162	0.007

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 : 0.126 / q_NPA : 0.024

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	-0.065	-0.013	3.846	-0.881	0.436	-0.018	-0.718	-0.581	0.000
5	A	90	LYS	1	0.866	1.066	3.411	-4.483	-3.229	0.084	-0.758	-0.581	0.007
6	A	91	LEU	0	0.162	-0.065	5.831	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	91	LEU	0	-0.066	0.109	9.298	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	92	ARG	0	0.063	-0.097	7.674	0.203	0.203	0.000	0.000	0.000	0.000
9	A	92	ARG	1	0.827	1.046	8.837	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	93	ILE	0	0.154	-0.099	10.171	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	93	ILE	0	-0.079	0.152	14.214	0.004	0.004	0.000	0.000	0.000	0.000
12	A	94	GLU	0	0.065	-0.119	11.654	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	94	GLU	-1	-0.863	-0.775	10.644	0.711	0.711	0.000	0.000	0.000	0.000
14	A	95	ASP	0	0.161	-0.100	10.083	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	95	ASP	-1	-1.032	-0.857	8.006	0.626	0.626	0.000	0.000	0.000	0.000
16	A	96	ALA	0	0.047	-0.087	11.317	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	96	ALA	0	-0.071	0.103	14.148	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	97	SER	0	0.009	-0.109	14.454	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	97	SER	0	0.005	0.066	15.787	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	98	HIS	0	0.094	-0.054	13.756	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	98	HIS	0	-0.113	0.075	11.698	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	99	ASN	0	0.060	-0.061	14.660	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	99	ASN	0	-0.124	0.036	12.156	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	100	ALA	0	0.169	-0.093	16.108	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	100	ALA	0	-0.064	0.108	19.097	0.000	0.000	0.000	0.000	0.000	0.000
26	A	101	ARG	0	0.083	-0.066	18.642	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	101	ARG	1	0.685	0.939	17.666	-0.273	-0.273	0.000	0.000	0.000	0.000
28	A	102	LYS	0	0.030	-0.105	18.423	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	102	LYS	1	0.747	0.987	14.008	-0.200	-0.200	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.023	-0.106	19.702	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	103	LEU	0	-0.072	0.094	20.130	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	104	GLY	0	-0.004	-0.112	22.329	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	105	LEU	0	0.045	-0.006	23.483	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	105	LEU	0	-0.078	0.112	22.932	0.002	0.002	0.000	0.000	0.000	0.000
35	A	106	ALA	0	0.075	-0.133	23.286	0.014	0.014	0.000	0.000	0.000	0.000
36	A	106	ALA	0	-0.078	0.116	25.289	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	107	PRO	0	-0.022	-0.118	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.029	0.025	22.732	0.022	0.022	0.000	0.000	0.000	0.000
39	A	108	SER	0	0.022	0.099	26.031	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	109	SER	0	0.073	-0.078	22.584	0.012	0.012	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.015	0.089	23.711	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	110	THR	0	-0.008	-0.095	23.207	0.020	0.020	0.000	0.000	0.000	0.000
43	A	110	THR	0	0.023	0.089	26.800	0.001	0.001	0.000	0.000	0.000	0.000
44	A	111	ASP	0	0.073	-0.108	23.333	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	111	ASP	-1	-0.785	-0.716	22.604	0.142	0.142	0.000	0.000	0.000	0.000
46	A	112	GLU	0	0.140	-0.068	19.387	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.848	-0.743	17.790	0.335	0.335	0.000	0.000	0.000	0.000
48	A	113	LYS	0	-0.047	-0.121	19.347	0.038	0.038	0.000	0.000	0.000	0.000
49	A	113	LYS	1	0.811	1.006	22.722	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	114	LYS	0	0.162	-0.037	21.762	0.004	0.004	0.000	0.000	0.000	0.000
51	A	114	LYS	1	0.776	0.970	24.239	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	115	ILE	0	0.100	-0.089	20.081	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	115	ILE	0	-0.110	0.094	18.197	0.002	0.002	0.000	0.000	0.000	0.000
54	A	116	ARG	0	0.091	-0.090	18.405	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	116	ARG	1	0.686	0.958	14.074	-0.415	-0.415	0.000	0.000	0.000	0.000
56	A	117	ASP	0	0.065	-0.120	19.251	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	117	ASP	-1	-1.003	-0.862	23.438	0.152	0.152	0.000	0.000	0.000	0.000
58	A	118	LEU	0	0.031	-0.120	22.455	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	118	LEU	0	-0.096	0.100	22.306	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	119	TYR	0	-0.068	-0.121	19.363	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	119	TYR	0	-0.036	0.092	18.686	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	120	GLY	0	0.079	-0.070	17.307	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	121	ASP	0	0.094	-0.008	13.269	0.010	0.010	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.905	-0.813	12.079	0.209	0.209	0.000	0.000	0.000	0.000
65	A	122	SER	0	-0.001	-0.097	11.993	0.137	0.137	0.000	0.000	0.000	0.000
66	A	122	SER	0	-0.079	0.027	11.166	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	123	LEU	0	0.059	-0.114	13.077	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	123	LEU	0	-0.050	0.116	14.686	0.003	0.003	0.000	0.000	0.000	0.000
69	A	124	THR	0	0.021	-0.080	14.059	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	124	THR	0	-0.002	0.073	16.492	0.008	0.008	0.000	0.000	0.000	0.000
71	A	125	TYR	0	0.129	-0.065	16.367	0.035	0.035	0.000	0.000	0.000	0.000
72	A	125	TYR	0	-0.078	0.092	16.440	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	126	GLU	0	0.065	-0.125	17.737	0.022	0.022	0.000	0.000	0.000	0.000
74	A	126	GLU	-1	-0.978	-0.848	21.248	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	127	GLN	0	0.100	-0.079	19.111	0.011	0.011	0.000	0.000	0.000	0.000
76	A	127	GLN	0	-0.051	0.111	17.921	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.116	-0.043	17.399	0.025	0.025	0.000	0.000	0.000	0.000
78	A	128	TYR	0	-0.132	0.056	16.441	0.008	0.008	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.062	-0.109	18.514	0.020	0.020	0.000	0.000	0.000	0.000
80	A	129	LEU	0	-0.074	0.085	21.216	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	130	GLU	0	0.119	-0.082	22.028	0.006	0.006	0.000	0.000	0.000	0.000
82	A	130	GLU	-1	-1.030	-0.857	22.440	0.026	0.026	0.000	0.000	0.000	0.000
83	A	131	TYR	0	0.091	-0.081	20.077	0.001	0.001	0.000	0.000	0.000	0.000
84	A	131	TYR	0	-0.093	0.055	17.649	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	132	LEU	0	0.056	-0.097	21.526	0.012	0.012	0.000	0.000	0.000	0.000
86	A	132	LEU	0	-0.113	0.080	20.185	0.000	0.000	0.000	0.000	0.000	0.000
87	A	133	THR	0	0.058	-0.081	22.884	0.006	0.006	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.059	0.060	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	134	MET	0	0.137	-0.068	25.139	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	134	MET	0	-0.145	0.086	23.123	0.001	0.001	0.000	0.000	0.000	0.000
91	A	135	CYS	0	0.103	-0.101	24.400	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	135	CYS	0	-0.184	0.055	23.010	0.007	0.007	0.000	0.000	0.000	0.000
93	A	136	VAL	0	0.035	-0.082	25.633	0.005	0.005	0.000	0.000	0.000	0.000
94	A	136	VAL	0	-0.107	0.077	26.941	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	137	HIS	0	0.153	-0.057	28.632	0.000	0.000	0.000	0.000	0.000	0.000
96	A	137	HIS	0	-0.141	0.046	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	138	ASP	0	0.086	-0.098	28.899	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.913	-0.799	28.011	0.099	0.099	0.000	0.000	0.000	0.000
99	A	139	ARG	0	0.120	-0.063	29.613	0.000	0.000	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.857	1.052	28.221	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	140	ASP	0	0.092	-0.113	30.992	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	ASP	-1	-1.024	-0.857	33.129	0.059	0.059	0.000	0.000	0.000	0.000
103	A	141	ASN	0	0.109	-0.082	33.546	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.071	0.100	33.429	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	142	MET	0	0.074	-0.115	33.451	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	142	MET	0	-0.130	0.121	32.557	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	GLU	0	0.127	-0.110	34.733	0.000	0.000	0.000	0.000	0.000	0.000
108	A	143	GLU	-1	-1.019	-0.850	35.990	0.066	0.066	0.000	0.000	0.000	0.000
109	A	144	GLU	0	0.099	-0.105	37.215	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.850	-0.765	38.612	0.043	0.043	0.000	0.000	0.000	0.000
111	A	145	LEU	0	0.049	-0.125	38.163	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.078	0.117	36.040	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	ILE	0	0.075	-0.111	38.524	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.048	0.122	37.430	0.000	0.000	0.000	0.000	0.000	0.000
115	A	147	LYS	0	0.099	-0.084	39.946	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.672	0.975	42.037	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	148	MET	0	0.052	-0.132	42.538	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	148	MET	0	-0.107	0.105	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	149	PHE	0	0.013	-0.139	42.652	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	149	PHE	0	-0.056	0.088	38.343	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.050	-0.090	43.946	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.067	0.037	43.334	0.001	0.001	0.000	0.000	0.000	0.000
123	A	151	HIS	0	0.076	-0.048	45.721	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	151	HIS	0	-0.123	0.061	47.807	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.031	-0.077	47.869	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.136	0.059	47.428	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	ASP	0	0.150	-0.083	47.985	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.856	-0.742	47.077	0.053	0.053	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.083	-0.085	49.203	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.127	0.046	53.181	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	ASN	0	0.043	-0.040	52.468	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	155	ASN	0	-0.124	0.032	53.010	0.000	0.000	0.000	0.000	0.000	0.000
133	A	156	SER	0	0.069	-0.082	49.420	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.085	0.055	49.170	0.000	0.000	0.000	0.000	0.000	0.000
135	A	157	SER	0	0.046	-0.105	49.258	0.001	0.001	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.059	0.066	48.854	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	GLY	0	-0.026	-0.097	45.023	0.002	0.002	0.000	0.000	0.000	0.000
138	A	159	PHE	0	0.039	-0.023	43.649	0.004	0.004	0.000	0.000	0.000	0.000
139	A	159	PHE	0	-0.097	0.085	43.371	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.055	-0.099	44.472	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	160	LEU	0	-0.079	0.106	44.510	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	THR	0	0.051	-0.059	44.717	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.041	0.036	47.278	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	LYS	0	0.150	-0.066	42.691	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.768	1.034	40.069	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	163	ASN	0	0.087	-0.045	43.581	0.001	0.001	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.108	0.053	47.501	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.060	-0.102	46.275	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.041	0.092	46.674	0.001	0.001	0.000	0.000	0.000	0.000
150	A	165	MET	0	0.085	-0.109	42.025	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.102	0.132	40.968	0.002	0.002	0.000	0.000	0.000	0.000
152	A	166	LYS	0	0.166	-0.058	41.697	0.001	0.001	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.759	1.024	42.123	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.106	-0.033	42.757	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	ASN	0	-0.135	0.034	46.967	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	ILE	0	0.109	-0.052	43.818	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.093	0.076	41.923	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LEU	0	0.053	-0.121	39.642	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.057	0.095	37.093	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.005	-0.057	39.677	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	THR	0	-0.098	0.037	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.004	-0.079	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.084	0.043	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.010	-0.096	42.491	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	172	TRP	0	-0.069	0.072	42.852	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.097	-0.070	38.637	0.003	0.003	0.000	0.000	0.000	0.000
167	A	174	ASP	0	0.022	-0.004	35.370	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.951	-0.848	34.192	0.058	0.058	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.129	-0.102	36.551	0.006	0.006	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.136	0.101	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.072	-0.102	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.094	0.094	34.067	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.074	-0.072	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.111	-0.004	36.749	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	0	0.136	-0.093	38.896	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.991	-0.851	42.734	0.048	0.048	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.047	-0.085	38.148	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.132	0.049	36.075	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLU	0	0.089	-0.130	34.905	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.844	-0.749	33.377	0.073	0.073	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.135	-0.058	35.496	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.088	0.101	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.018	-0.080	37.892	0.003	0.003	0.000	0.000	0.000	0.000
184	A	182	ASN	0	-0.130	0.027	40.176	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	ASP	0	0.080	-0.103	35.133	0.001	0.001	0.000	0.000	0.000	0.000
186	A	183	ASP	-1	-0.985	-0.844	33.248	0.101	0.101	0.000	0.000	0.000	0.000
187	A	184	ALA	0	0.129	-0.096	33.232	0.006	0.006	0.000	0.000	0.000	0.000
188	A	184	ALA	0	-0.043	0.124	33.304	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.057	-0.116	34.182	0.007	0.007	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.102	0.104	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	186	ASN	0	0.049	-0.081	37.135	0.000	0.000	0.000	0.000	0.000	0.000
192	A	186	ASN	0	-0.119	0.063	37.642	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	187	ALA	0	0.149	-0.080	32.601	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	187	ALA	0	-0.097	0.102	31.679	0.002	0.002	0.000	0.000	0.000	0.000
195	A	188	PHE	0	0.070	-0.081	33.627	0.007	0.007	0.000	0.000	0.000	0.000
196	A	188	PHE	0	-0.121	0.070	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	189	SER	0	-0.011	-0.058	34.793	0.000	0.000	0.000	0.000	0.000	0.000
198	A	189	SER	0	-0.062	0.027	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	190	SER	0	0.053	-0.024	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	190	SER	0	-0.064	0.026	38.780	0.000	0.000	0.000	0.000	0.000	0.000
201	A	191	GLU	0	0.089	-0.106	40.189	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	191	GLU	-1	-1.012	-0.864	42.964	0.067	0.067	0.000	0.000	0.000	0.000
203	A	192	ASP	0	0.041	-0.109	42.308	0.003	0.003	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.921	-0.867	46.024	0.059	0.059	0.000	0.000	0.000	0.000
205	A	193	ARG	0	0.099	-0.070	44.168	0.000	0.000	0.000	0.000	0.000	0.000
206	A	193	ARG	1	0.865	1.045	46.132	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	194	ILE	0	0.080	-0.095	40.837	0.001	0.001	0.000	0.000	0.000	0.000
208	A	194	ILE	0	-0.061	0.116	38.773	0.000	0.000	0.000	0.000	0.000	0.000
209	A	195	ASN	0	0.160	-0.061	40.599	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	195	ASN	0	-0.120	0.072	39.629	0.000	0.000	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.127	-0.088	38.999	0.006	0.006	0.000	0.000	0.000	0.000
212	A	196	TYR	0	-0.137	0.036	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	197	LYS	0	0.032	-0.082	38.466	0.001	0.001	0.000	0.000	0.000	0.000
214	A	197	LYS	1	0.831	1.023	39.017	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	198	LEU	0	0.232	-0.023	35.636	0.002	0.002	0.000	0.000	0.000	0.000
216	A	198	LEU	0	-0.145	0.073	33.887	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	199	PHE	0	0.095	-0.081	34.219	0.008	0.008	0.000	0.000	0.000	0.000
218	A	199	PHE	0	-0.091	0.063	34.813	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	200	CYS	0	0.069	-0.126	33.905	0.006	0.006	0.000	0.000	0.000	0.000
220	A	200	CYS	0	-0.152	0.071	35.589	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	201	GLU	0	0.048	-0.082	31.873	0.000	0.000	0.000	0.000	0.000	0.000
222	A	201	GLU	-1	-1.031	-0.870	31.881	0.099	0.099	0.000	0.000	0.000	0.000
223	A	202	ASP	0	0.063	-0.123	29.427	0.008	0.008	0.000	0.000	0.000	0.000
224	A	202	ASP	-1	-0.997	-0.858	29.700	0.140	0.140	0.000	0.000	0.000	0.000
225	A	203	ILE	0	-0.160	-0.192	27.831	0.015	0.015	0.000	0.000	0.000	0.000
226	A	203	ILE	0	0.038	0.048	30.965	-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)