FMO DATABASE

FMODB ID: Y9Q72

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	OptH
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	-928809.8523
FMO2-HF: Nuclear repulsion	880782.338553
FMO2-HF: Total energy	-48027.513747
FMO2-MP2: Total energy	-48163.994276

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.
-2.507	-0.266	-0.027	-1.21	-1.005	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 : 0.094 / q_NPA : 0.056

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	-2.057	-0.135	-0.030	-1.069	-0.824	-0.001
5	A	90	LYS	1	0.882	1.064	4.115	-1.753	-1.434	0.003	-0.141	-0.181	0.001
6	A	91	LEU	0	0.093	-0.088	6.218	0.016	0.016	0.000	0.000	0.000	0.000
7	A	91	LEU	0	-0.046	0.128	9.186	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	92	ARG	0	0.161	-0.058	8.329	0.210	0.210	0.000	0.000	0.000	0.000
9	A	92	ARG	1	0.784	1.051	9.157	0.058	0.058	0.000	0.000	0.000	0.000
10	A	93	ILE	0	0.055	-0.105	10.186	0.043	0.043	0.000	0.000	0.000	0.000
11	A	93	ILE	0	-0.035	0.146	14.090	0.006	0.006	0.000	0.000	0.000	0.000
12	A	94	GLU	0	0.100	-0.133	11.852	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	94	GLU	-1	-0.913	-0.807	10.787	0.644	0.644	0.000	0.000	0.000	0.000
14	A	95	ASP	0	0.114	-0.116	10.028	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	95	ASP	-1	-1.034	-0.859	7.763	0.878	0.878	0.000	0.000	0.000	0.000
16	A	96	ALA	0	0.012	-0.122	11.260	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	96	ALA	0	-0.065	0.103	14.063	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	97	SER	0	0.047	-0.094	14.310	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	97	SER	0	0.018	0.106	15.777	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	98	HIS	0	0.060	-0.084	14.039	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	98	HIS	0	-0.091	0.090	12.734	0.001	0.001	0.000	0.000	0.000	0.000
22	A	99	ASN	0	0.051	-0.107	14.662	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	99	ASN	0	-0.101	0.058	12.815	0.026	0.026	0.000	0.000	0.000	0.000
24	A	100	ALA	0	0.126	-0.097	16.145	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	100	ALA	0	-0.029	0.143	19.190	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	101	ARG	0	0.104	-0.083	18.734	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	101	ARG	1	0.798	1.040	17.564	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	102	LYS	0	0.042	-0.094	18.669	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	102	LYS	1	0.809	1.034	14.788	-0.215	-0.215	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.037	-0.128	19.909	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	103	LEU	0	-0.074	0.103	20.092	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	104	GLY	0	0.010	-0.094	22.270	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.001	-0.025	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	105	LEU	0	-0.057	0.110	22.842	0.000	0.000	0.000	0.000	0.000	0.000
35	A	106	ALA	0	0.108	-0.129	23.140	0.016	0.016	0.000	0.000	0.000	0.000
36	A	106	ALA	0	-0.088	0.116	25.003	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	107	PRO	0	-0.028	-0.099	19.738	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.013	0.020	22.631	0.021	0.021	0.000	0.000	0.000	0.000
39	A	108	SER	0	0.028	0.127	26.097	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	109	SER	0	0.129	-0.057	22.704	0.007	0.007	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.057	0.063	24.038	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	110	THR	0	-0.067	-0.112	23.350	0.008	0.008	0.000	0.000	0.000	0.000
43	A	110	THR	0	0.037	0.080	27.267	0.000	0.000	0.000	0.000	0.000	0.000
44	A	111	ASP	0	0.163	-0.098	23.803	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	111	ASP	-1	-0.895	-0.802	23.045	0.097	0.097	0.000	0.000	0.000	0.000
46	A	112	GLU	0	0.099	-0.117	19.907	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-1.013	-0.846	18.242	0.270	0.270	0.000	0.000	0.000	0.000
48	A	113	LYS	0	-0.008	-0.136	19.918	0.008	0.008	0.000	0.000	0.000	0.000
49	A	113	LYS	1	0.861	1.055	22.949	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	114	LYS	0	0.078	-0.065	22.391	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	114	LYS	1	0.812	1.014	24.408	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	115	ILE	0	0.098	-0.083	20.242	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	115	ILE	0	-0.088	0.098	18.422	0.000	0.000	0.000	0.000	0.000	0.000
54	A	116	ARG	0	0.082	-0.081	18.478	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	116	ARG	1	0.813	1.031	13.761	-0.261	-0.261	0.000	0.000	0.000	0.000
56	A	117	ASP	0	0.096	-0.120	19.332	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	117	ASP	-1	-1.036	-0.852	23.992	0.061	0.061	0.000	0.000	0.000	0.000
58	A	118	LEU	0	-0.020	-0.118	22.297	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	118	LEU	0	-0.106	0.091	22.396	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	119	TYR	0	-0.019	-0.113	19.194	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	119	TYR	0	-0.080	0.080	18.548	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	120	GLY	0	0.081	-0.076	17.217	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	121	ASP	0	0.131	-0.006	13.545	0.038	0.038	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.970	-0.855	12.676	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	122	SER	0	-0.020	-0.109	11.665	0.120	0.120	0.000	0.000	0.000	0.000
66	A	122	SER	0	-0.023	0.054	10.989	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	123	LEU	0	0.074	-0.109	12.767	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	123	LEU	0	-0.042	0.132	14.570	0.004	0.004	0.000	0.000	0.000	0.000
69	A	124	THR	0	0.054	-0.075	13.590	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	124	THR	0	0.018	0.082	15.812	0.010	0.010	0.000	0.000	0.000	0.000
71	A	125	TYR	0	0.073	-0.081	16.000	0.032	0.032	0.000	0.000	0.000	0.000
72	A	125	TYR	0	-0.061	0.095	16.030	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	126	GLU	0	0.069	-0.135	17.316	0.023	0.023	0.000	0.000	0.000	0.000
74	A	126	GLU	-1	-0.975	-0.834	21.087	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	127	GLN	0	0.108	-0.089	19.112	0.016	0.016	0.000	0.000	0.000	0.000
76	A	127	GLN	0	-0.045	0.106	17.985	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.112	-0.049	17.167	0.020	0.020	0.000	0.000	0.000	0.000
78	A	128	TYR	0	-0.146	0.046	16.209	0.008	0.008	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.050	-0.109	18.295	0.023	0.023	0.000	0.000	0.000	0.000
80	A	129	LEU	0	-0.065	0.100	20.760	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	130	GLU	0	0.112	-0.111	21.687	0.012	0.012	0.000	0.000	0.000	0.000
82	A	130	GLU	-1	-1.011	-0.839	22.677	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	131	TYR	0	0.103	-0.076	20.115	0.003	0.003	0.000	0.000	0.000	0.000
84	A	131	TYR	0	-0.107	0.069	17.478	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	132	LEU	0	0.030	-0.107	21.633	0.013	0.013	0.000	0.000	0.000	0.000
86	A	132	LEU	0	-0.094	0.080	19.782	0.001	0.001	0.000	0.000	0.000	0.000
87	A	133	THR	0	0.046	-0.081	22.963	0.008	0.008	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.037	0.068	25.402	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	134	MET	0	0.123	-0.070	25.175	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	134	MET	0	-0.164	0.081	24.035	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	135	CYS	0	0.067	-0.091	24.688	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	135	CYS	0	-0.144	0.055	22.919	0.008	0.008	0.000	0.000	0.000	0.000
93	A	136	VAL	0	0.057	-0.072	25.811	0.005	0.005	0.000	0.000	0.000	0.000
94	A	136	VAL	0	-0.084	0.077	26.880	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	HIS	0	0.147	-0.070	28.674	0.001	0.001	0.000	0.000	0.000	0.000
96	A	137	HIS	0	-0.136	0.063	29.809	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	ASP	0	0.115	-0.120	29.050	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.905	-0.772	28.102	0.062	0.062	0.000	0.000	0.000	0.000
99	A	139	ARG	0	0.073	-0.081	29.820	0.001	0.001	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.857	1.050	27.649	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	140	ASP	0	0.088	-0.121	31.260	0.002	0.002	0.000	0.000	0.000	0.000
102	A	140	ASP	-1	-1.028	-0.851	33.574	0.041	0.041	0.000	0.000	0.000	0.000
103	A	141	ASN	0	0.097	-0.082	33.581	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.065	0.099	33.489	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	142	MET	0	0.067	-0.110	33.810	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	142	MET	0	-0.123	0.119	32.246	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	GLU	0	0.101	-0.143	35.085	0.000	0.000	0.000	0.000	0.000	0.000
108	A	143	GLU	-1	-1.022	-0.838	36.130	0.055	0.055	0.000	0.000	0.000	0.000
109	A	144	GLU	0	0.077	-0.128	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.964	-0.832	38.574	0.029	0.029	0.000	0.000	0.000	0.000
111	A	145	LEU	0	0.048	-0.135	38.546	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.068	0.126	36.696	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	ILE	0	0.052	-0.117	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.035	0.123	37.664	0.000	0.000	0.000	0.000	0.000	0.000
115	A	147	LYS	0	0.086	-0.099	40.399	0.000	0.000	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.851	1.085	42.702	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	148	MET	0	0.025	-0.133	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	148	MET	0	-0.102	0.092	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	149	PHE	0	0.013	-0.138	42.945	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	149	PHE	0	-0.054	0.099	38.750	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.053	-0.088	44.260	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.087	0.046	43.782	0.001	0.001	0.000	0.000	0.000	0.000
123	A	151	HIS	0	0.077	-0.045	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	151	HIS	0	-0.130	0.053	48.283	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.030	-0.086	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.146	0.052	47.546	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	ASP	0	0.149	-0.086	48.301	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ASP	-1	-0.849	-0.745	47.425	0.042	0.042	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.157	-0.030	49.530	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.166	0.025	53.577	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	ASN	0	0.013	-0.067	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	155	ASN	0	-0.133	0.032	53.052	0.001	0.001	0.000	0.000	0.000	0.000
133	A	156	SER	0	0.061	-0.072	49.934	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.069	0.055	49.242	0.000	0.000	0.000	0.000	0.000	0.000
135	A	157	SER	0	0.069	-0.087	49.603	0.001	0.001	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.084	0.056	49.489	0.001	0.001	0.000	0.000	0.000	0.000
137	A	158	GLY	0	-0.035	-0.112	45.394	0.002	0.002	0.000	0.000	0.000	0.000
138	A	159	PHE	0	0.053	-0.004	44.115	0.003	0.003	0.000	0.000	0.000	0.000
139	A	159	PHE	0	-0.121	0.066	43.803	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.051	-0.134	44.974	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	160	LEU	0	-0.080	0.135	44.848	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	THR	0	0.066	-0.061	45.240	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.047	0.050	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	162	LYS	0	0.159	-0.069	43.360	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.787	1.042	40.781	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	163	ASN	0	0.091	-0.061	44.170	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.070	0.073	48.033	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.044	-0.112	46.751	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.028	0.108	47.285	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	MET	0	0.104	-0.111	42.571	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.076	0.140	41.511	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	LYS	0	0.159	-0.051	42.119	0.001	0.001	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.769	1.031	42.492	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.053	-0.072	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	ASN	0	-0.137	0.042	47.366	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	168	ILE	0	0.107	-0.048	44.204	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.088	0.075	42.416	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LEU	0	0.058	-0.116	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.073	0.088	37.411	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.050	-0.048	40.147	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	THR	0	-0.111	0.028	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.049	-0.045	42.264	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.110	0.018	45.012	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.090	-0.067	42.897	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	172	TRP	0	-0.096	0.057	43.150	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.079	-0.083	39.084	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	ASP	0	0.076	0.001	35.803	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.991	-0.843	34.556	0.029	0.029	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.100	-0.115	36.777	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.116	0.107	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.054	-0.115	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.091	0.102	34.153	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.070	-0.065	37.462	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.066	0.049	37.141	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	0	0.139	-0.112	39.135	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-1.029	-0.859	42.828	0.027	0.027	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.035	-0.114	38.767	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.106	0.086	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLU	0	0.095	-0.118	35.371	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.914	-0.804	33.618	0.037	0.037	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.135	-0.059	35.693	0.006	0.006	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.093	0.092	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.035	-0.084	37.668	0.005	0.005	0.000	0.000	0.000	0.000
184	A	182	ASN	0	-0.065	0.058	40.245	0.000	0.000	0.000	0.000	0.000	0.000
185	A	183	ASP	0	0.065	-0.127	35.650	0.002	0.002	0.000	0.000	0.000	0.000
186	A	183	ASP	-1	-0.965	-0.826	34.447	0.060	0.060	0.000	0.000	0.000	0.000
187	A	184	ALA	0	0.071	-0.113	33.690	0.006	0.006	0.000	0.000	0.000	0.000
188	A	184	ALA	0	-0.046	0.131	33.770	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.020	-0.131	34.630	0.006	0.006	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.111	0.092	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	186	ASN	0	0.043	-0.098	37.621	0.002	0.002	0.000	0.000	0.000	0.000
192	A	186	ASN	0	-0.084	0.075	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	187	ALA	0	0.141	-0.094	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	187	ALA	0	-0.076	0.120	32.106	0.001	0.001	0.000	0.000	0.000	0.000
195	A	188	PHE	0	0.053	-0.080	33.762	0.007	0.007	0.000	0.000	0.000	0.000
196	A	188	PHE	0	-0.141	0.068	33.496	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	189	SER	0	-0.061	-0.062	35.275	0.001	0.001	0.000	0.000	0.000	0.000
198	A	189	SER	0	-0.033	0.014	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	190	SER	0	0.067	0.009	38.689	0.000	0.000	0.000	0.000	0.000	0.000
200	A	190	SER	0	-0.045	0.019	39.292	0.000	0.000	0.000	0.000	0.000	0.000
201	A	191	GLU	0	0.095	-0.131	40.678	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	191	GLU	-1	-1.041	-0.849	43.306	0.056	0.056	0.000	0.000	0.000	0.000
203	A	192	ASP	0	0.055	-0.107	42.846	0.002	0.002	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.983	-0.870	46.669	0.042	0.042	0.000	0.000	0.000	0.000
205	A	193	ARG	0	0.053	-0.104	44.896	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	193	ARG	1	0.882	1.052	46.440	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	194	ILE	0	0.070	-0.080	41.323	0.002	0.002	0.000	0.000	0.000	0.000
208	A	194	ILE	0	-0.022	0.105	39.292	0.000	0.000	0.000	0.000	0.000	0.000
209	A	195	ASN	0	0.174	-0.058	40.889	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	195	ASN	0	-0.112	0.076	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.118	-0.092	39.186	0.005	0.005	0.000	0.000	0.000	0.000
212	A	196	TYR	0	-0.101	0.054	40.659	0.000	0.000	0.000	0.000	0.000	0.000
213	A	197	LYS	0	0.043	-0.082	38.355	0.001	0.001	0.000	0.000	0.000	0.000
214	A	197	LYS	1	0.895	1.055	39.156	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	198	LEU	0	0.160	-0.047	35.777	0.001	0.001	0.000	0.000	0.000	0.000
216	A	198	LEU	0	-0.119	0.068	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	199	PHE	0	0.126	-0.061	34.352	0.007	0.007	0.000	0.000	0.000	0.000
218	A	199	PHE	0	-0.116	0.056	35.759	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	200	CYS	0	0.032	-0.127	33.959	0.004	0.004	0.000	0.000	0.000	0.000
220	A	200	CYS	0	-0.134	0.064	35.582	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	201	GLU	0	0.046	-0.102	32.047	0.000	0.000	0.000	0.000	0.000	0.000
222	A	201	GLU	-1	-1.016	-0.858	32.114	0.089	0.089	0.000	0.000	0.000	0.000
223	A	202	ASP	0	0.087	-0.109	29.716	0.008	0.008	0.000	0.000	0.000	0.000
224	A	202	ASP	-1	-0.978	-0.830	30.693	0.111	0.111	0.000	0.000	0.000	0.000
225	A	203	ILE	0	-0.138	-0.183	28.107	0.012	0.012	0.000	0.000	0.000	0.000
226	A	203	ILE	0	0.026	0.033	30.424	-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)