FMO DATABASE

FMODB ID: 92NM2

Calculation Name: 2IHO-A-Xray549

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X123

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3990014.189197
FMO2-HF: Nuclear repulsion	3877161.316369
FMO2-HF: Total energy	-112852.872828
FMO2-MP2: Total energy	-113183.74781

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-87.476	-89.259	20.203	-10.564	-7.858	-0.103

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.883

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	4	ARG	1	0.900	0.940	3.035	26.394	29.075	0.333	-1.374	-1.642	-0.009
57	A	58	ASP	-1	-0.858	-0.918	1.634	-104.215	-109.268	19.869	-9.046	-5.770	-0.094
58	A	59	THR	0	0.005	0.007	4.038	3.835	3.932	0.000	-0.055	-0.043	0.000
59	A	60	PHE	0	0.000	0.004	3.556	-0.847	-0.649	0.003	-0.036	-0.164	0.000
102	A	103	LYS	1	0.907	0.961	4.264	29.980	30.174	-0.001	-0.031	-0.162	0.000
110	A	111	TYR	0	-0.013	-0.020	4.391	-0.745	-0.645	-0.001	-0.022	-0.077	0.000
4	A	5	ARG	1	0.842	0.902	5.420	25.040	25.040	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.000	0.004	8.239	-0.296	-0.296	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.008	0.021	11.096	0.063	0.063	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.032	-0.042	7.899	-0.764	-0.764	0.000	0.000	0.000	0.000
8	A	9	HIS	1	0.803	0.881	13.946	17.220	17.220	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.039	-0.013	13.258	-0.735	-0.735	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.784	-0.858	15.617	-16.015	-16.015	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.011	-0.011	16.336	-0.762	-0.762	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.025	-0.026	15.963	0.265	0.265	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.048	-0.017	18.063	0.361	0.361	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.012	-0.001	21.606	0.727	0.727	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.002	0.012	22.221	-0.618	-0.618	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.012	0.003	22.706	0.470	0.470	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.066	-0.036	19.868	-0.919	-0.919	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.007	0.002	15.883	0.638	0.638	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.841	-0.926	19.879	-12.843	-12.843	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.024	0.009	22.238	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.888	0.929	23.938	10.365	10.365	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.830	-0.920	27.717	-9.821	-9.821	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.055	-0.025	26.014	0.167	0.167	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.003	-0.016	27.088	0.141	0.141	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.001	-0.010	26.492	-0.343	-0.343	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.045	-0.011	27.537	0.168	0.168	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.752	-0.853	26.737	-11.611	-11.611	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.018	-0.005	26.543	0.366	0.366	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.028	-0.011	26.384	0.390	0.390	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.017	0.006	25.609	-0.548	-0.548	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.026	-0.010	19.744	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.031	-0.012	23.552	0.199	0.199	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.028	0.017	23.020	-0.681	-0.681	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.020	-0.011	23.966	0.689	0.689	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.026	-0.021	24.608	-0.660	-0.660	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.000	-0.013	21.492	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.019	0.020	25.535	0.388	0.388	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.004	0.012	23.723	-0.402	-0.402	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.841	-0.910	23.407	-13.367	-13.367	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.011	-0.008	24.730	0.535	0.535	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.009	-0.005	22.879	-0.686	-0.686	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.010	0.007	22.679	0.759	0.759	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.078	0.014	23.221	-0.687	-0.687	0.000	0.000	0.000	0.000
44	A	45	HIS	1	0.861	0.954	24.040	11.650	11.650	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.019	0.017	20.770	-0.693	-0.693	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.043	-0.009	18.025	-0.905	-0.905	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.000	-0.022	14.660	0.616	0.616	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.011	0.005	13.144	-1.439	-1.439	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.008	-0.004	8.817	0.464	0.464	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.833	-0.940	9.817	-24.116	-24.116	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.041	-0.011	5.850	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.017	-0.005	7.798	2.674	2.674	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.008	-0.003	9.102	-1.687	-1.687	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.034	-0.022	10.388	0.681	0.681	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.007	0.013	9.342	0.656	0.656	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.041	0.018	4.989	-2.241	-2.241	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.008	0.010	8.906	1.800	1.800	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.008	-0.022	10.776	-1.630	-1.630	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.003	0.017	13.740	1.478	1.478	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.005	-0.010	16.790	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.013	-0.001	17.708	0.555	0.555	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.025	0.024	20.654	0.575	0.575	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.038	0.016	23.328	0.382	0.382	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.018	0.011	21.703	0.435	0.435	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.066	-0.030	21.817	-0.162	-0.162	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.004	-0.016	15.752	-0.401	-0.401	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.005	0.012	15.989	0.466	0.466	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.860	-0.938	17.443	-14.465	-14.465	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.022	-0.001	19.138	0.339	0.339	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.045	0.014	20.888	0.202	0.202	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.015	-0.028	24.612	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.052	-0.023	21.609	0.075	0.075	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.007	0.017	22.537	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.001	-0.019	22.500	-0.432	-0.432	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.932	-0.949	23.487	-10.642	-10.642	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.005	0.001	24.249	-0.365	-0.365	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.018	0.011	24.469	0.506	0.506	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.048	-0.031	23.696	0.506	0.506	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.002	-0.004	23.914	-0.459	-0.459	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.018	0.008	19.216	-0.267	-0.267	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.001	-0.005	22.152	0.641	0.641	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.037	0.025	21.545	-0.784	-0.784	0.000	0.000	0.000	0.000
86	A	87	TRP	0	-0.020	-0.024	21.998	0.656	0.656	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.046	-0.034	22.045	-0.696	-0.696	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.036	0.013	20.285	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.025	-0.020	18.636	0.207	0.207	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.048	0.027	14.683	-0.533	-0.533	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.007	0.005	11.533	-1.062	-1.062	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.019	0.008	14.944	0.876	0.876	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.040	0.008	15.953	-0.804	-0.804	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.022	0.019	18.177	0.072	0.072	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.063	0.018	16.781	-0.685	-0.685	0.000	0.000	0.000	0.000
96	A	97	HIS	1	0.896	0.954	17.315	12.899	12.899	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.051	-0.032	16.944	-0.507	-0.507	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.032	0.013	12.428	-1.074	-1.074	0.000	0.000	0.000	0.000
99	A	100	TRP	0	0.005	-0.019	11.218	0.586	0.586	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.029	-0.020	7.190	-1.504	-1.504	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.035	-0.011	6.393	2.622	2.622	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.828	0.909	5.111	44.213	44.213	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.026	0.004	7.164	1.269	1.269	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.008	-0.028	10.472	-0.762	-0.762	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.760	-0.822	12.901	-22.114	-22.114	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.022	0.018	9.504	0.667	0.667	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.066	-0.025	9.073	-3.448	-3.448	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.020	-0.034	10.243	-2.022	-2.022	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.820	0.922	9.179	22.999	22.999	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.011	0.001	9.255	-3.368	-3.368	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.002	-0.001	10.940	0.491	0.491	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.010	0.006	12.467	-0.573	-0.573	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.017	-0.021	11.082	0.914	0.914	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.041	0.021	14.114	0.428	0.428	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.007	0.009	17.885	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.817	0.910	13.369	20.600	20.600	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.008	0.015	16.764	-0.445	-0.445	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.002	-0.017	11.933	-1.199	-1.199	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.002	0.005	15.045	1.164	1.164	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.828	-0.929	16.962	-14.992	-14.992	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.016	0.012	19.820	0.331	0.331	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.048	0.021	21.994	0.243	0.243	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.037	-0.034	25.086	0.169	0.169	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.082	-0.042	23.961	0.146	0.146	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.862	-0.902	24.976	-10.531	-10.531	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.009	-0.010	26.043	-0.318	-0.318	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.052	-0.039	27.254	0.026	0.026	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.785	-0.887	28.376	-11.148	-11.148	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.028	-0.018	28.202	0.380	0.380	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.018	0.019	26.435	0.064	0.064	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.920	0.949	25.865	10.892	10.892	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.008	0.011	19.741	-0.329	-0.329	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.056	-0.033	21.774	0.531	0.531	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.030	0.033	19.680	-0.894	-0.894	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.008	-0.019	19.764	0.993	0.993	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.031	0.009	19.595	-0.857	-0.857	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.050	0.034	18.425	0.223	0.223	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.052	-0.030	16.640	-0.429	-0.429	0.000	0.000	0.000	0.000
141	A	142	TRP	0	0.012	-0.014	8.655	-1.102	-1.102	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.883	-0.937	12.665	-23.895	-23.895	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.867	-0.897	14.775	-15.703	-15.703	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.022	-0.015	16.486	-0.905	-0.905	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.004	-0.003	18.654	0.348	0.348	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.073	0.025	18.045	-0.761	-0.761	0.000	0.000	0.000	0.000
147	A	148	HIS	1	0.907	0.976	19.048	13.159	13.159	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.029	-0.012	16.004	-0.951	-0.951	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.800	0.915	13.884	18.270	18.270	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.036	0.000	12.623	1.342	1.342	0.000	0.000	0.000	0.000
151	A	152	TYR	0	0.033	0.013	11.937	-2.631	-2.631	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.004	-0.005	9.664	0.864	0.864	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.044	-0.018	11.644	-2.027	-2.027	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.779	0.854	9.793	27.985	27.985	0.000	0.000	0.000	0.000
155	A	156	MET	0	0.027	0.018	13.471	0.998	0.998	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.067	-0.044	12.757	0.832	0.832	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.012	0.003	13.734	-1.049	-1.049	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.055	0.042	11.723	1.143	1.143	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.044	0.002	13.818	0.503	0.503	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.017	0.004	13.286	0.770	0.770	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.795	-0.872	10.561	-26.970	-26.970	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.034	0.025	15.062	0.799	0.799	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.013	-0.011	18.504	0.894	0.894	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.007	-0.002	16.882	0.695	0.695	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.024	0.004	18.834	0.628	0.628	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.015	-0.016	20.338	0.692	0.692	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.027	-0.006	21.830	0.537	0.537	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.786	0.882	19.942	14.634	14.634	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.019	0.014	24.090	0.602	0.602	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.013	-0.005	26.743	0.154	0.154	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.014	-0.015	30.322	0.366	0.366	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.002	0.006	27.065	0.205	0.205	0.000	0.000	0.000	0.000
173	A	174	HIS	1	0.795	0.880	29.626	9.637	9.637	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.042	0.033	31.776	0.060	0.060	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.037	-0.016	29.490	-0.303	-0.303	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.026	0.010	23.493	0.254	0.254	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.862	0.926	23.053	12.312	12.312	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.072	0.054	21.982	0.318	0.318	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.018	-0.017	23.045	0.134	0.134	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.002	0.005	19.260	0.074	0.074	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.020	-0.013	19.546	-0.414	-0.414	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.828	-0.897	12.722	-22.486	-22.486	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.044	0.033	15.069	-0.511	-0.511	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.727	-0.828	12.027	-25.354	-25.354	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.037	-0.032	15.291	0.948	0.948	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.020	-0.006	17.346	-0.870	-0.870	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.017	-0.005	18.059	0.891	0.891	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.014	0.000	20.417	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.028	0.014	22.948	0.158	0.158	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.063	0.020	25.272	0.052	0.052	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.006	0.030	28.631	0.436	0.436	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.018	-0.002	26.501	0.398	0.398	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.004	0.006	26.757	0.229	0.229	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.019	-0.014	29.548	0.398	0.398	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.106	-0.045	32.326	0.065	0.065	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.037	0.018	28.542	0.237	0.237	0.000	0.000	0.000	0.000
197	A	198	TRP	0	-0.007	-0.014	33.033	0.171	0.171	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.928	0.973	35.342	8.900	8.900	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.863	-0.932	36.284	-8.358	-8.358	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.073	-0.041	36.101	0.150	0.150	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.006	0.006	37.956	0.126	0.126	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.048	-0.014	36.982	0.206	0.206	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.012	0.009	39.715	0.178	0.178	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.011	0.022	42.554	0.168	0.168	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.105	-0.054	43.236	0.207	0.207	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.889	0.940	45.287	6.541	6.541	0.000	0.000	0.000	0.000
207	A	208	TRP	0	0.004	-0.002	44.683	0.126	0.126	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.868	0.928	47.246	6.475	6.475	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.845	-0.909	48.357	-6.237	-6.237	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.086	-0.051	47.161	0.081	0.081	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.087	-0.038	47.069	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.046	-0.038	41.415	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.666	-0.802	44.125	-6.999	-6.999	0.000	0.000	0.000	0.000
214	A	215	CYS	0	-0.059	-0.057	40.391	-0.159	-0.159	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.881	-0.953	38.244	-7.979	-7.979	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.822	-0.894	38.146	-7.671	-7.671	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.036	-0.028	38.953	-0.148	-0.148	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.022	0.018	34.598	-0.238	-0.238	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.008	-0.009	33.994	-0.421	-0.421	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.022	0.013	34.653	-0.223	-0.223	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.011	0.014	31.183	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.817	0.891	25.868	11.395	11.395	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.029	-0.012	30.520	-0.311	-0.311	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.001	0.006	32.585	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.012	-0.018	26.900	-0.176	-0.176	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.005	0.000	27.951	-0.382	-0.382	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.825	0.893	28.942	8.858	8.858	0.000	0.000	0.000	0.000
228	A	229	TRP	0	0.075	0.033	25.045	-0.338	-0.338	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.000	-0.006	26.160	-0.209	-0.209	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.025	-0.013	26.372	-0.267	-0.267	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.833	-0.900	28.412	-9.358	-9.358	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.085	-0.053	27.461	0.220	0.220	0.000	0.000	0.000	0.000
233	A	234	TRP	0	-0.078	-0.045	23.353	-0.507	-0.507	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.921	0.964	24.234	11.366	11.366	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.017	0.006	19.150	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.018	-0.009	20.488	0.425	0.425	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.005	-0.006	17.678	-0.634	-0.634	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.044	-0.013	17.091	-0.931	-0.931	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.017	0.016	18.469	0.895	0.895	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.005	-0.001	20.357	-0.651	-0.651	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.033	-0.016	20.446	0.246	0.246	0.000	0.000	0.000	0.000
242	A	243	CYS	0	0.004	0.011	22.585	0.385	0.385	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.025	0.020	26.182	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.006	0.000	27.384	0.338	0.338	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.077	-0.018	30.281	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.053	0.021	32.279	0.237	0.237	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.056	0.012	35.617	-0.177	-0.177	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.025	-0.007	37.714	0.156	0.156	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.005	-0.008	40.758	-0.296	-0.296	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.919	0.947	39.777	7.866	7.866	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.002	0.021	44.138	0.090	0.090	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.013	-0.003	46.175	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.880	-0.940	47.395	-6.582	-6.582	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.016	0.014	45.578	0.056	0.056	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.007	0.002	41.943	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.828	0.924	36.545	8.554	8.554	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.008	0.014	36.710	-0.165	-0.165	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.014	0.000	33.570	0.126	0.126	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.041	-0.033	30.546	0.086	0.086	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.010	-0.008	24.584	0.041	0.041	0.000	0.000	0.000	0.000
261	A	262	THR	0	0.031	0.022	24.987	-0.392	-0.392	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.010	-0.008	18.845	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	264	THR	0	0.009	-0.006	20.795	0.206	0.206	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.867	0.899	20.358	13.739	13.739	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.842	-0.900	17.131	-16.772	-16.772	0.000	0.000	0.000	0.000
266	A	267	HIS	1	0.750	0.857	14.844	17.649	17.649	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.009	0.019	17.809	-0.365	-0.365	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.819	-0.889	18.876	-13.225	-13.225	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.029	-0.008	22.376	-0.129	-0.129	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.024	-0.007	24.742	0.367	0.367	0.000	0.000	0.000	0.000
271	A	272	PHE	0	0.018	0.000	27.820	-0.147	-0.147	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.012	-0.003	30.941	0.009	0.009	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.752	-0.876	32.971	-8.031	-8.031	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.002	0.003	35.644	0.061	0.061	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.004	-0.001	37.278	0.230	0.230	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.067	-0.050	40.251	0.237	0.237	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.003	0.011	36.567	0.009	0.009	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.030	-0.004	35.971	-0.180	-0.180	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.021	-0.036	29.649	-0.316	-0.316	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.021	-0.008	32.663	0.214	0.214	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.006	-0.015	29.742	-0.593	-0.593	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.897	-0.962	31.691	-8.980	-8.980	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.004	-0.004	33.487	0.129	0.129	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.015	0.019	36.635	0.120	0.120	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.071	-0.021	37.740	0.166	0.166	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.812	-0.876	34.245	-8.933	-8.933	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.000	-0.024	32.175	0.102	0.102	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.011	-0.007	34.542	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.020	-0.017	32.338	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.002	0.002	28.600	0.082	0.082	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.002	0.000	26.840	-0.242	-0.242	0.000	0.000	0.000	0.000
292	A	293	TYR	-1	-0.801	-0.894	20.041	-12.870	-12.870	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)