FMO DATABASE

FMODB ID: 4G1KN

Calculation Name: 1OFC-X-Xray549

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose | 4-deoxy-alpha-d-glucopyranose

Ligand 3-letter code: GLC | G4D

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OFC

Chain ID: X

ChEMBL ID:

UniProt ID: Q24368

Base Structure: X-ray

Registration Date: 2025-10-11

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3605791.535416
FMO2-HF: Nuclear repulsion	3489484.901493
FMO2-HF: Total energy	-116306.633923
FMO2-MP2: Total energy	-116649.780749

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(X:697:ALA)

Summations of interaction energy for fragment #1(X:697:ALA)

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.
-114.198	-109.616	0.492	-2.05	-3.023	-0.016

Interaction energy analysis for fragmet #1(X:697:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.916

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	X	699	ASP	-1	-0.827	-0.895	2.478	-62.538	-59.265	0.272	-1.562	-1.982	-0.012
4	X	700	ALA	0	-0.057	-0.032	2.836	10.584	11.659	0.221	-0.418	-0.879	-0.004
5	X	701	TYR	0	0.056	0.031	4.337	9.969	10.203	-0.001	-0.070	-0.162	0.000
6	X	702	PHE	0	0.022	-0.003	6.359	6.199	6.199	0.000	0.000	0.000	0.000
7	X	703	ARG	1	0.905	0.950	7.117	37.915	37.915	0.000	0.000	0.000	0.000
8	X	704	GLU	-1	-0.812	-0.868	8.073	-21.856	-21.856	0.000	0.000	0.000	0.000
9	X	705	ALA	0	0.052	0.016	9.818	3.325	3.325	0.000	0.000	0.000	0.000
10	X	706	LEU	0	-0.007	0.005	11.912	0.725	0.725	0.000	0.000	0.000	0.000
11	X	707	ARG	1	0.884	0.915	14.937	16.989	16.989	0.000	0.000	0.000	0.000
12	X	708	VAL	0	0.008	0.018	10.942	1.096	1.096	0.000	0.000	0.000	0.000
13	X	709	SER	0	-0.017	-0.012	14.362	0.078	0.078	0.000	0.000	0.000	0.000
14	X	710	GLU	0	-0.015	-0.019	11.568	0.175	0.175	0.000	0.000	0.000	0.000
15	X	711	PRO	0	-0.017	0.005	11.535	-1.812	-1.812	0.000	0.000	0.000	0.000
16	X	712	LYS	0	-0.063	-0.050	10.962	1.288	1.288	0.000	0.000	0.000	0.000
17	X	713	ALA	0	-0.022	0.001	13.193	0.316	0.316	0.000	0.000	0.000	0.000
18	X	714	PRO	0	0.053	0.049	11.981	1.121	1.121	0.000	0.000	0.000	0.000
19	X	715	LYS	1	0.914	0.949	15.040	14.666	14.666	0.000	0.000	0.000	0.000
20	X	716	ALA	0	0.034	0.021	14.145	0.926	0.926	0.000	0.000	0.000	0.000
21	X	717	PRO	0	-0.029	-0.016	15.958	-0.412	-0.412	0.000	0.000	0.000	0.000
22	X	718	ARG	1	0.870	0.924	10.534	23.456	23.456	0.000	0.000	0.000	0.000
23	X	719	PRO	0	0.052	0.036	16.015	1.008	1.008	0.000	0.000	0.000	0.000
24	X	720	PRO	0	-0.031	-0.015	18.903	-0.305	-0.305	0.000	0.000	0.000	0.000
25	X	721	LYS	1	0.867	0.920	18.866	15.617	15.617	0.000	0.000	0.000	0.000
26	X	722	GLN	0	0.007	0.009	13.180	-1.574	-1.574	0.000	0.000	0.000	0.000
27	X	723	PRO	0	0.040	0.021	15.634	0.250	0.250	0.000	0.000	0.000	0.000
28	X	724	ILE	0	-0.057	-0.026	15.369	-1.173	-1.173	0.000	0.000	0.000	0.000
29	X	725	VAL	0	0.036	0.041	11.842	0.808	0.808	0.000	0.000	0.000	0.000
30	X	726	GLN	0	-0.031	-0.038	13.171	-0.727	-0.727	0.000	0.000	0.000	0.000
31	X	727	ASP	-1	-0.794	-0.901	10.478	-23.945	-23.945	0.000	0.000	0.000	0.000
32	X	728	PHE	0	-0.040	-0.026	11.685	-0.120	-0.120	0.000	0.000	0.000	0.000
33	X	729	GLN	0	0.017	0.006	14.345	0.395	0.395	0.000	0.000	0.000	0.000
34	X	730	PHE	0	0.034	0.027	11.976	1.103	1.103	0.000	0.000	0.000	0.000
35	X	731	PHE	0	0.028	0.035	11.448	0.471	0.471	0.000	0.000	0.000	0.000
36	X	732	PRO	0	0.043	0.028	10.280	-2.595	-2.595	0.000	0.000	0.000	0.000
37	X	733	PRO	0	-0.004	-0.026	5.278	-0.831	-0.831	0.000	0.000	0.000	0.000
38	X	734	ARG	1	0.846	0.910	6.900	21.654	21.654	0.000	0.000	0.000	0.000
39	X	735	LEU	0	0.022	0.023	9.482	0.915	0.915	0.000	0.000	0.000	0.000
40	X	736	PHE	0	-0.025	-0.020	5.916	-0.270	-0.270	0.000	0.000	0.000	0.000
41	X	737	GLU	-1	-0.873	-0.917	6.056	-30.580	-30.580	0.000	0.000	0.000	0.000
42	X	738	LEU	0	0.033	0.020	7.360	1.618	1.618	0.000	0.000	0.000	0.000
43	X	739	LEU	0	-0.033	-0.011	9.813	1.769	1.769	0.000	0.000	0.000	0.000
44	X	740	ASP	-1	-0.874	-0.958	5.850	-37.732	-37.732	0.000	0.000	0.000	0.000
45	X	741	GLN	0	-0.074	-0.038	9.211	0.593	0.593	0.000	0.000	0.000	0.000
46	X	742	GLU	-1	-0.807	-0.896	11.748	-15.837	-15.837	0.000	0.000	0.000	0.000
47	X	743	ILE	0	-0.073	-0.034	10.717	1.726	1.726	0.000	0.000	0.000	0.000
48	X	744	TYR	0	-0.051	-0.041	7.980	0.299	0.299	0.000	0.000	0.000	0.000
49	X	745	TYR	0	0.059	0.030	13.550	1.355	1.355	0.000	0.000	0.000	0.000
50	X	746	PHE	0	-0.010	-0.008	16.498	1.136	1.136	0.000	0.000	0.000	0.000
51	X	747	ARG	1	0.782	0.864	11.451	23.378	23.378	0.000	0.000	0.000	0.000
52	X	748	LYS	1	0.875	0.941	17.915	14.946	14.946	0.000	0.000	0.000	0.000
53	X	749	THR	0	-0.081	-0.029	19.623	0.801	0.801	0.000	0.000	0.000	0.000
54	X	750	VAL	0	-0.042	-0.007	20.874	0.720	0.720	0.000	0.000	0.000	0.000
55	X	751	GLY	0	0.006	-0.009	22.662	-0.150	-0.150	0.000	0.000	0.000	0.000
56	X	752	TYR	-1	-0.941	-0.979	16.253	-16.567	-16.567	0.000	0.000	0.000	0.000
57	X	753	LYS	1	0.908	0.948	20.174	13.075	13.075	0.000	0.000	0.000	0.000
58	X	754	VAL	0	0.054	0.037	15.033	-0.013	-0.013	0.000	0.000	0.000	0.000
59	X	755	PRO	0	-0.002	-0.002	17.432	0.743	0.743	0.000	0.000	0.000	0.000
60	X	756	LYS	1	0.836	0.902	18.972	13.584	13.584	0.000	0.000	0.000	0.000
61	X	757	ASN	0	-0.057	-0.026	18.574	-1.145	-1.145	0.000	0.000	0.000	0.000
62	X	758	THR	0	0.018	-0.027	17.858	0.690	0.690	0.000	0.000	0.000	0.000
63	X	759	GLU	0	-0.027	-0.003	14.896	-0.075	-0.075	0.000	0.000	0.000	0.000
64	X	760	LEU	0	0.037	0.020	10.676	-1.066	-1.066	0.000	0.000	0.000	0.000
65	X	761	GLY	0	-0.002	0.011	11.363	-1.838	-1.838	0.000	0.000	0.000	0.000
66	X	762	SER	0	0.007	0.013	13.747	0.955	0.955	0.000	0.000	0.000	0.000
67	X	763	ASP	-1	-0.805	-0.885	16.727	-14.679	-14.679	0.000	0.000	0.000	0.000
68	X	764	ALA	0	0.020	0.016	18.605	0.922	0.922	0.000	0.000	0.000	0.000
69	X	765	THR	0	0.020	-0.015	18.564	-0.742	-0.742	0.000	0.000	0.000	0.000
70	X	766	LYS	1	0.827	0.912	14.343	20.188	20.188	0.000	0.000	0.000	0.000
71	X	767	VAL	0	0.087	0.046	13.037	-0.441	-0.441	0.000	0.000	0.000	0.000
72	X	768	GLN	0	-0.016	-0.014	14.413	-0.451	-0.451	0.000	0.000	0.000	0.000
73	X	769	ARG	1	0.812	0.897	16.481	14.902	14.902	0.000	0.000	0.000	0.000
74	X	770	GLU	-1	-0.832	-0.906	12.393	-21.987	-21.987	0.000	0.000	0.000	0.000
75	X	771	GLU	-1	-0.749	-0.863	9.074	-30.899	-30.899	0.000	0.000	0.000	0.000
76	X	772	GLN	0	-0.027	-0.021	12.890	-0.036	-0.036	0.000	0.000	0.000	0.000
77	X	773	ARG	1	0.854	0.933	11.710	22.229	22.229	0.000	0.000	0.000	0.000
78	X	774	LYS	1	0.842	0.924	7.416	33.185	33.185	0.000	0.000	0.000	0.000
79	X	775	ILE	0	0.008	0.019	13.070	0.037	0.037	0.000	0.000	0.000	0.000
80	X	776	ASP	-1	-0.800	-0.906	15.871	-14.212	-14.212	0.000	0.000	0.000	0.000
81	X	777	GLU	-1	-0.934	-0.977	15.478	-16.626	-16.626	0.000	0.000	0.000	0.000
82	X	778	ALA	0	-0.031	0.011	15.085	-0.309	-0.309	0.000	0.000	0.000	0.000
83	X	779	GLU	-1	-0.897	-0.961	15.866	-13.115	-13.115	0.000	0.000	0.000	0.000
84	X	780	PRO	0	-0.093	-0.041	16.619	-0.826	-0.826	0.000	0.000	0.000	0.000
85	X	781	LEU	0	-0.044	-0.018	14.097	-0.114	-0.114	0.000	0.000	0.000	0.000
86	X	782	THR	0	0.003	-0.021	17.884	0.882	0.882	0.000	0.000	0.000	0.000
87	X	783	GLU	-1	-0.905	-0.960	20.002	-12.406	-12.406	0.000	0.000	0.000	0.000
88	X	784	GLU	-1	-0.922	-0.968	20.490	-12.700	-12.700	0.000	0.000	0.000	0.000
89	X	785	GLU	-1	-0.780	-0.868	14.965	-18.089	-18.089	0.000	0.000	0.000	0.000
90	X	786	ILE	0	-0.035	-0.008	16.868	-0.859	-0.859	0.000	0.000	0.000	0.000
91	X	787	GLN	0	0.010	0.004	19.234	-0.256	-0.256	0.000	0.000	0.000	0.000
92	X	788	GLU	-1	-0.833	-0.906	15.025	-19.122	-19.122	0.000	0.000	0.000	0.000
93	X	789	LYS	1	0.777	0.880	14.396	16.356	16.356	0.000	0.000	0.000	0.000
94	X	790	GLU	-1	-0.805	-0.910	16.081	-16.025	-16.025	0.000	0.000	0.000	0.000
95	X	791	ASN	0	-0.064	-0.023	19.361	0.574	0.574	0.000	0.000	0.000	0.000
96	X	792	LEU	0	-0.002	-0.006	13.066	-0.117	-0.117	0.000	0.000	0.000	0.000
97	X	793	LEU	0	-0.031	-0.017	15.361	-0.854	-0.854	0.000	0.000	0.000	0.000
98	X	794	SER	0	-0.079	-0.038	17.169	0.526	0.526	0.000	0.000	0.000	0.000
99	X	795	GLN	0	-0.015	-0.007	15.030	-0.489	-0.489	0.000	0.000	0.000	0.000
100	X	796	GLY	0	0.075	0.017	15.350	-1.619	-1.619	0.000	0.000	0.000	0.000
101	X	797	PHE	0	-0.007	0.009	16.892	1.044	1.044	0.000	0.000	0.000	0.000
102	X	798	THR	0	-0.010	-0.019	19.434	0.215	0.215	0.000	0.000	0.000	0.000
103	X	799	ALA	0	-0.016	0.002	20.818	0.257	0.257	0.000	0.000	0.000	0.000
104	X	800	TRP	0	0.031	0.009	20.573	0.432	0.432	0.000	0.000	0.000	0.000
105	X	801	THR	0	-0.037	-0.045	20.781	-0.734	-0.734	0.000	0.000	0.000	0.000
106	X	802	LYS	1	0.922	0.951	14.962	20.405	20.405	0.000	0.000	0.000	0.000
107	X	803	ARG	1	0.932	0.972	20.720	11.009	11.009	0.000	0.000	0.000	0.000
108	X	804	ASP	-1	-0.753	-0.840	23.389	-12.452	-12.452	0.000	0.000	0.000	0.000
109	X	805	PHE	0	0.032	0.020	17.260	0.087	0.087	0.000	0.000	0.000	0.000
110	X	806	ASN	0	-0.014	-0.023	21.046	-0.372	-0.372	0.000	0.000	0.000	0.000
111	X	807	GLN	0	-0.040	-0.006	23.103	0.173	0.173	0.000	0.000	0.000	0.000
112	X	808	PHE	0	0.067	0.036	20.588	0.351	0.351	0.000	0.000	0.000	0.000
113	X	809	ILE	0	-0.033	-0.002	19.440	0.161	0.161	0.000	0.000	0.000	0.000
114	X	810	LYS	1	0.814	0.902	23.419	11.313	11.313	0.000	0.000	0.000	0.000
115	X	811	ALA	0	0.070	0.036	27.037	0.368	0.368	0.000	0.000	0.000	0.000
116	X	812	ASN	0	0.007	-0.021	23.914	0.280	0.280	0.000	0.000	0.000	0.000
117	X	813	GLU	-1	-0.926	-0.945	26.479	-11.157	-11.157	0.000	0.000	0.000	0.000
118	X	814	LYS	0	-0.137	-0.054	27.990	0.462	0.462	0.000	0.000	0.000	0.000
119	X	815	TYR	0	-0.043	-0.026	30.375	0.487	0.487	0.000	0.000	0.000	0.000
120	X	816	GLY	0	-0.020	-0.013	28.527	0.231	0.231	0.000	0.000	0.000	0.000
121	X	817	ARG	1	0.847	0.877	22.440	13.354	13.354	0.000	0.000	0.000	0.000
122	X	818	ASP	-1	-0.939	-0.959	26.822	-11.113	-11.113	0.000	0.000	0.000	0.000
123	X	819	ASP	-1	-0.874	-0.907	29.584	-9.147	-9.147	0.000	0.000	0.000	0.000
124	X	820	ILE	0	0.020	-0.010	26.896	-0.114	-0.114	0.000	0.000	0.000	0.000
125	X	821	ASP	-1	-0.908	-0.947	30.014	-9.268	-9.268	0.000	0.000	0.000	0.000
126	X	822	ASN	0	-0.114	-0.079	33.389	0.293	0.293	0.000	0.000	0.000	0.000
127	X	823	ILE	0	0.004	0.007	26.534	-0.063	-0.063	0.000	0.000	0.000	0.000
128	X	824	ALA	0	-0.046	-0.025	29.400	-0.181	-0.181	0.000	0.000	0.000	0.000
129	X	825	LYS	1	0.896	0.934	30.321	9.039	9.039	0.000	0.000	0.000	0.000
130	X	826	ASP	-1	-0.854	-0.919	30.773	-9.846	-9.846	0.000	0.000	0.000	0.000
131	X	827	VAL	0	-0.019	-0.012	26.320	-0.315	-0.315	0.000	0.000	0.000	0.000
132	X	828	GLU	-1	-0.943	-0.978	29.469	-9.476	-9.476	0.000	0.000	0.000	0.000
133	X	829	GLY	0	-0.038	-0.024	29.811	-0.314	-0.314	0.000	0.000	0.000	0.000
134	X	830	LYS	1	0.826	0.931	25.039	11.967	11.967	0.000	0.000	0.000	0.000
135	X	831	THR	0	-0.041	-0.009	29.699	0.497	0.497	0.000	0.000	0.000	0.000
136	X	832	PRO	0	-0.008	-0.025	29.565	-0.314	-0.314	0.000	0.000	0.000	0.000
137	X	833	GLU	-1	-0.925	-0.965	29.142	-10.478	-10.478	0.000	0.000	0.000	0.000
138	X	834	GLU	-1	-0.762	-0.878	26.235	-11.450	-11.450	0.000	0.000	0.000	0.000
139	X	835	VAL	0	-0.042	-0.023	24.806	-0.713	-0.713	0.000	0.000	0.000	0.000
140	X	836	ILE	0	-0.017	-0.002	24.965	-0.434	-0.434	0.000	0.000	0.000	0.000
141	X	837	GLU	-1	-0.938	-0.971	23.087	-13.232	-13.232	0.000	0.000	0.000	0.000
142	X	838	TYR	0	-0.081	-0.052	17.157	-0.757	-0.757	0.000	0.000	0.000	0.000
143	X	839	ASN	0	-0.006	-0.018	20.148	-0.978	-0.978	0.000	0.000	0.000	0.000
144	X	840	ALA	0	-0.014	0.001	21.079	-0.373	-0.373	0.000	0.000	0.000	0.000
145	X	841	VAL	0	0.039	0.013	15.646	-0.579	-0.579	0.000	0.000	0.000	0.000
146	X	842	PHE	0	-0.011	-0.010	16.019	-1.466	-1.466	0.000	0.000	0.000	0.000
147	X	843	TRP	0	-0.042	-0.045	16.347	-1.174	-1.174	0.000	0.000	0.000	0.000
148	X	844	GLU	-1	-0.986	-0.965	15.178	-19.346	-19.346	0.000	0.000	0.000	0.000
149	X	845	ARG	1	0.832	0.893	10.399	24.352	24.352	0.000	0.000	0.000	0.000
150	X	846	CYS	0	-0.006	0.008	11.663	-2.287	-2.287	0.000	0.000	0.000	0.000
151	X	847	THR	0	0.010	-0.013	9.570	-0.035	-0.035	0.000	0.000	0.000	0.000
152	X	848	GLU	-1	-0.875	-0.920	7.337	-34.736	-34.736	0.000	0.000	0.000	0.000
153	X	849	LEU	0	-0.068	-0.013	8.369	-2.105	-2.105	0.000	0.000	0.000	0.000
154	X	850	GLN	0	-0.017	-0.025	6.233	0.648	0.648	0.000	0.000	0.000	0.000
155	X	851	ASP	-1	-0.858	-0.911	10.291	-17.467	-17.467	0.000	0.000	0.000	0.000
156	X	852	ILE	0	0.000	0.009	12.326	1.930	1.930	0.000	0.000	0.000	0.000
157	X	853	GLU	-1	-0.883	-0.944	14.564	-18.556	-18.556	0.000	0.000	0.000	0.000
158	X	854	ARG	1	0.770	0.873	16.886	17.324	17.324	0.000	0.000	0.000	0.000
159	X	855	ILE	0	-0.022	-0.009	15.711	1.042	1.042	0.000	0.000	0.000	0.000
160	X	856	MET	0	0.028	0.022	17.599	0.818	0.818	0.000	0.000	0.000	0.000
161	X	857	GLY	0	0.088	0.047	20.316	0.845	0.845	0.000	0.000	0.000	0.000
162	X	858	GLN	0	-0.124	-0.073	22.275	0.254	0.254	0.000	0.000	0.000	0.000
163	X	859	ILE	0	0.041	0.019	21.303	0.651	0.651	0.000	0.000	0.000	0.000
164	X	860	GLU	-1	-0.847	-0.922	22.509	-13.377	-13.377	0.000	0.000	0.000	0.000
165	X	861	ARG	1	0.829	0.911	24.648	12.754	12.754	0.000	0.000	0.000	0.000
166	X	862	GLY	0	-0.003	0.010	28.091	0.488	0.488	0.000	0.000	0.000	0.000
167	X	863	GLU	-1	-0.716	-0.834	26.452	-11.716	-11.716	0.000	0.000	0.000	0.000
168	X	864	GLY	0	0.013	0.007	30.202	0.387	0.387	0.000	0.000	0.000	0.000
169	X	865	LYS	1	0.875	0.936	32.065	10.248	10.248	0.000	0.000	0.000	0.000
170	X	866	ILE	0	0.019	0.030	31.893	0.452	0.452	0.000	0.000	0.000	0.000
171	X	867	GLN	0	0.081	0.035	33.875	0.245	0.245	0.000	0.000	0.000	0.000
172	X	868	ARG	1	0.793	0.865	35.898	8.147	8.147	0.000	0.000	0.000	0.000
173	X	869	ARG	1	0.910	0.939	36.361	8.816	8.816	0.000	0.000	0.000	0.000
174	X	870	LEU	0	0.011	0.001	36.951	0.310	0.310	0.000	0.000	0.000	0.000
175	X	871	SER	0	-0.043	-0.022	39.184	0.212	0.212	0.000	0.000	0.000	0.000
176	X	872	ILE	0	0.010	-0.001	41.775	0.237	0.237	0.000	0.000	0.000	0.000
177	X	873	LYS	1	0.860	0.916	43.693	7.073	7.073	0.000	0.000	0.000	0.000
178	X	874	LYS	1	0.918	0.972	44.090	7.307	7.307	0.000	0.000	0.000	0.000
179	X	875	ALA	0	0.001	-0.006	45.952	0.186	0.186	0.000	0.000	0.000	0.000
180	X	876	LEU	0	-0.001	-0.010	47.781	0.206	0.206	0.000	0.000	0.000	0.000
181	X	877	ASP	-1	-0.792	-0.874	48.928	-6.414	-6.414	0.000	0.000	0.000	0.000
182	X	878	GLN	0	-0.021	-0.008	48.934	0.242	0.242	0.000	0.000	0.000	0.000
183	X	879	LYS	1	0.817	0.901	51.943	5.940	5.940	0.000	0.000	0.000	0.000
184	X	880	MET	0	-0.057	-0.048	53.890	0.211	0.211	0.000	0.000	0.000	0.000
185	X	881	SER	0	-0.071	-0.041	54.983	0.139	0.139	0.000	0.000	0.000	0.000
186	X	882	ARG	1	0.880	0.943	52.514	6.101	6.101	0.000	0.000	0.000	0.000
187	X	883	TYR	0	-0.003	-0.006	57.741	0.087	0.087	0.000	0.000	0.000	0.000
188	X	884	ARG	1	0.969	0.989	61.372	4.867	4.867	0.000	0.000	0.000	0.000
189	X	885	ALA	0	0.011	-0.005	63.702	0.017	0.017	0.000	0.000	0.000	0.000
190	X	886	PRO	0	0.064	0.041	58.960	0.053	0.053	0.000	0.000	0.000	0.000
191	X	887	PHE	0	0.048	-0.001	58.341	0.010	0.010	0.000	0.000	0.000	0.000
192	X	888	HIS	0	-0.063	-0.035	62.165	0.047	0.047	0.000	0.000	0.000	0.000
193	X	889	GLN	0	0.005	-0.004	63.596	-0.036	-0.036	0.000	0.000	0.000	0.000
194	X	890	LEU	0	-0.015	0.017	56.095	0.011	0.011	0.000	0.000	0.000	0.000
195	X	891	ARG	1	0.865	0.921	60.028	5.158	5.158	0.000	0.000	0.000	0.000
196	X	892	LEU	0	0.009	0.002	54.662	-0.091	-0.091	0.000	0.000	0.000	0.000
197	X	893	GLN	0	0.002	0.016	54.540	0.157	0.157	0.000	0.000	0.000	0.000
198	X	894	TYR	0	-0.023	-0.071	54.712	-0.067	-0.067	0.000	0.000	0.000	0.000
199	X	895	GLY	0	0.086	0.060	54.624	-0.087	-0.087	0.000	0.000	0.000	0.000
200	X	896	ASN	0	-0.018	-0.014	53.858	0.195	0.195	0.000	0.000	0.000	0.000
201	X	897	ASN	0	-0.025	-0.012	50.184	-0.077	-0.077	0.000	0.000	0.000	0.000
202	X	898	LYS	1	0.902	0.982	53.664	5.354	5.354	0.000	0.000	0.000	0.000
203	X	899	GLY	0	0.039	0.017	56.544	-0.040	-0.040	0.000	0.000	0.000	0.000
204	X	900	LYS	1	0.970	0.965	57.254	5.383	5.383	0.000	0.000	0.000	0.000
205	X	901	ASN	0	-0.043	-0.021	56.565	0.146	0.146	0.000	0.000	0.000	0.000
206	X	902	TYR	0	0.044	0.036	54.355	0.043	0.043	0.000	0.000	0.000	0.000
207	X	903	THR	0	-0.007	-0.028	59.677	0.029	0.029	0.000	0.000	0.000	0.000
208	X	904	GLU	-1	-0.781	-0.904	60.627	-5.334	-5.334	0.000	0.000	0.000	0.000
209	X	905	ILE	0	-0.025	-0.008	61.682	-0.021	-0.021	0.000	0.000	0.000	0.000
210	X	906	GLU	-1	-0.766	-0.833	59.696	-5.281	-5.281	0.000	0.000	0.000	0.000
211	X	907	ASP	-1	-0.699	-0.802	56.887	-5.764	-5.764	0.000	0.000	0.000	0.000
212	X	908	ARG	1	0.891	0.963	56.881	5.065	5.065	0.000	0.000	0.000	0.000
213	X	909	PHE	0	0.001	-0.001	58.327	-0.045	-0.045	0.000	0.000	0.000	0.000
214	X	910	LEU	0	-0.033	-0.018	54.250	-0.060	-0.060	0.000	0.000	0.000	0.000
215	X	911	VAL	0	0.053	0.020	52.727	-0.086	-0.086	0.000	0.000	0.000	0.000
216	X	912	CYS	0	-0.038	-0.014	53.890	-0.056	-0.056	0.000	0.000	0.000	0.000
217	X	913	MET	0	-0.027	-0.013	55.985	-0.010	-0.010	0.000	0.000	0.000	0.000
218	X	914	LEU	0	0.006	0.012	48.466	-0.040	-0.040	0.000	0.000	0.000	0.000
219	X	915	HIS	0	-0.036	-0.025	50.561	-0.013	-0.013	0.000	0.000	0.000	0.000
220	X	916	LYS	1	0.926	0.961	51.947	5.415	5.415	0.000	0.000	0.000	0.000
221	X	917	LEU	0	-0.053	-0.025	52.575	0.029	0.029	0.000	0.000	0.000	0.000
222	X	918	GLY	0	0.057	0.036	49.132	-0.063	-0.063	0.000	0.000	0.000	0.000
223	X	919	PHE	0	0.000	-0.027	42.795	-0.017	-0.017	0.000	0.000	0.000	0.000
224	X	920	ASP	-1	-0.872	-0.919	40.980	-8.030	-8.030	0.000	0.000	0.000	0.000
225	X	921	LYS	1	0.771	0.899	43.439	6.247	6.247	0.000	0.000	0.000	0.000
226	X	922	GLU	-1	-0.876	-0.948	43.255	-7.378	-7.378	0.000	0.000	0.000	0.000
227	X	923	ASN	0	-0.004	-0.013	45.344	0.126	0.126	0.000	0.000	0.000	0.000
228	X	924	VAL	0	0.034	0.035	47.363	0.190	0.190	0.000	0.000	0.000	0.000
229	X	925	TYR	0	0.037	-0.014	45.893	0.218	0.218	0.000	0.000	0.000	0.000
230	X	926	GLU	-1	-0.866	-0.950	50.632	-5.980	-5.980	0.000	0.000	0.000	0.000
231	X	927	GLU	-1	-0.824	-0.889	51.646	-6.081	-6.081	0.000	0.000	0.000	0.000
232	X	928	LEU	0	-0.023	-0.012	52.377	0.161	0.161	0.000	0.000	0.000	0.000
233	X	929	ARG	1	0.882	0.944	54.664	5.899	5.899	0.000	0.000	0.000	0.000
234	X	930	ALA	0	-0.009	0.000	56.630	0.136	0.136	0.000	0.000	0.000	0.000
235	X	931	ALA	0	0.014	-0.004	58.124	0.135	0.135	0.000	0.000	0.000	0.000
236	X	932	ILE	0	-0.034	-0.019	57.076	0.127	0.127	0.000	0.000	0.000	0.000
237	X	933	ARG	1	0.896	0.948	60.818	5.305	5.305	0.000	0.000	0.000	0.000
238	X	934	ALA	0	0.012	0.018	62.716	0.113	0.113	0.000	0.000	0.000	0.000
239	X	935	SER	0	0.006	-0.003	63.712	0.136	0.136	0.000	0.000	0.000	0.000
240	X	936	PRO	0	0.008	-0.012	65.503	0.016	0.016	0.000	0.000	0.000	0.000
241	X	937	GLN	0	0.028	0.037	64.331	0.031	0.031	0.000	0.000	0.000	0.000
242	X	938	PHE	0	0.039	0.018	61.796	0.020	0.020	0.000	0.000	0.000	0.000
243	X	939	ARG	1	0.862	0.947	66.575	4.732	4.732	0.000	0.000	0.000	0.000
244	X	940	PHE	0	0.036	-0.006	69.535	-0.003	-0.003	0.000	0.000	0.000	0.000
245	X	941	ASP	0	-0.051	-0.055	63.815	-0.006	-0.006	0.000	0.000	0.000	0.000
246	X	942	TRP	0	0.070	0.020	62.492	-0.070	-0.070	0.000	0.000	0.000	0.000
247	X	943	PHE	0	0.024	0.032	57.879	-0.077	-0.077	0.000	0.000	0.000	0.000
248	X	944	ILE	0	0.037	0.022	58.107	-0.092	-0.092	0.000	0.000	0.000	0.000
249	X	945	LYS	1	0.843	0.921	59.376	4.807	4.807	0.000	0.000	0.000	0.000
250	X	946	SER	0	-0.068	-0.038	60.402	-0.038	-0.038	0.000	0.000	0.000	0.000
251	X	947	ARG	1	0.799	0.913	55.388	5.557	5.557	0.000	0.000	0.000	0.000
252	X	948	THR	0	0.023	-0.012	52.063	-0.029	-0.029	0.000	0.000	0.000	0.000
253	X	949	ALA	0	0.082	0.033	50.068	-0.005	-0.005	0.000	0.000	0.000	0.000
254	X	950	LEU	0	0.051	0.025	45.593	-0.061	-0.061	0.000	0.000	0.000	0.000
255	X	951	GLU	-1	-0.849	-0.899	48.780	-6.000	-6.000	0.000	0.000	0.000	0.000
256	X	952	LEU	0	0.009	0.004	51.467	0.016	0.016	0.000	0.000	0.000	0.000
257	X	953	GLN	0	0.048	0.042	43.317	0.047	0.047	0.000	0.000	0.000	0.000
258	X	954	ARG	1	0.930	0.969	47.129	6.615	6.615	0.000	0.000	0.000	0.000
259	X	955	ARG	1	0.757	0.864	48.152	5.873	5.873	0.000	0.000	0.000	0.000
260	X	956	CYS	0	0.006	-0.004	49.141	0.063	0.063	0.000	0.000	0.000	0.000
261	X	957	ASN	0	0.038	0.017	43.715	-0.003	-0.003	0.000	0.000	0.000	0.000
262	X	958	THR	0	-0.047	-0.011	46.749	-0.053	-0.053	0.000	0.000	0.000	0.000
263	X	959	LEU	0	-0.056	-0.031	49.016	0.028	0.028	0.000	0.000	0.000	0.000
264	X	960	ILE	0	0.004	0.007	45.655	0.068	0.068	0.000	0.000	0.000	0.000
265	X	961	THR	0	0.010	-0.003	45.275	-0.078	-0.078	0.000	0.000	0.000	0.000
266	X	962	LEU	0	-0.051	-0.020	47.150	0.013	0.013	0.000	0.000	0.000	0.000
267	X	963	ILE	0	-0.029	-0.007	49.866	0.085	0.085	0.000	0.000	0.000	0.000
268	X	964	GLU	-1	-0.797	-0.872	43.526	-7.446	-7.446	0.000	0.000	0.000	0.000
269	X	965	ARG	0	-0.075	-0.047	47.642	-0.031	-0.031	0.000	0.000	0.000	0.000
270	X	966	GLU	-1	-0.822	-0.895	49.039	-5.788	-5.788	0.000	0.000	0.000	0.000
271	X	967	ASN	0	-0.010	-0.002	48.650	0.208	0.208	0.000	0.000	0.000	0.000
272	X	968	ILE	0	0.026	0.032	44.520	0.006	0.006	0.000	0.000	0.000	0.000
273	X	969	GLU	-1	-0.778	-0.880	48.556	-6.076	-6.076	0.000	0.000	0.000	0.000
274	X	970	LEU	0	-0.088	-0.044	51.947	0.132	0.132	0.000	0.000	0.000	0.000
275	X	971	GLU	-1	-0.816	-0.917	47.041	-6.824	-6.824	0.000	0.000	0.000	0.000
276	X	972	GLU	-1	-0.976	-0.999	47.628	-6.734	-6.734	0.000	0.000	0.000	0.000
277	X	973	LYS	1	0.880	0.944	51.257	5.525	5.525	0.000	0.000	0.000	0.000
278	X	974	GLU	-1	-0.953	-0.978	52.851	-5.961	-5.961	0.000	0.000	0.000	0.000
279	X	975	ARG	1	0.918	0.971	47.740	6.731	6.731	0.000	0.000	0.000	0.000
280	X	976	ALA	0	-0.073	-0.038	52.752	-0.045	-0.045	0.000	0.000	0.000	0.000
281	X	977	GLU	-2	-1.953	-1.956	55.223	-11.108	-11.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:697:ALA)