FMO DATABASE

FMODB ID: KG4N3

Calculation Name: 1QTS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QTS

Chain ID: A

ChEMBL ID:

UniProt ID: P17427

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3119650.182416
FMO2-HF: Nuclear repulsion	3021901.03568
FMO2-HF: Total energy	-97749.146736
FMO2-MP2: Total energy	-98033.460436

3D Structure

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:692:GLY)

Summations of interaction energy for fragment #1(A:692:GLY)

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.
1.141	2.54	-0.004	-0.777	-0.618	0.004

Interaction energy analysis for fragmet #1(A:692:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.031

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	694	PRO	0	0.030	0.019	3.855	-0.412	0.987	-0.004	-0.777	-0.618	0.004
4	A	695	GLY	0	0.014	0.003	6.429	0.550	0.550	0.000	0.000	0.000	0.000
5	A	696	ILE	0	0.005	-0.010	7.892	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	697	ARG	1	0.797	0.898	5.282	1.305	1.305	0.000	0.000	0.000	0.000
7	A	698	LEU	0	0.001	-0.003	8.687	0.203	0.203	0.000	0.000	0.000	0.000
8	A	699	GLY	0	-0.018	0.001	12.373	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	700	SER	0	-0.055	-0.056	9.401	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	701	SER	0	0.017	0.002	9.958	0.078	0.078	0.000	0.000	0.000	0.000
11	A	702	GLU	-1	-0.790	-0.889	5.358	0.227	0.227	0.000	0.000	0.000	0.000
12	A	703	ASP	-1	-0.738	-0.823	9.334	0.164	0.164	0.000	0.000	0.000	0.000
13	A	704	ASN	0	-0.019	-0.013	11.012	0.058	0.058	0.000	0.000	0.000	0.000
14	A	705	PHE	0	-0.006	0.011	8.968	0.038	0.038	0.000	0.000	0.000	0.000
15	A	706	ALA	0	0.073	0.024	9.242	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	707	ARG	1	0.860	0.922	11.060	-0.456	-0.456	0.000	0.000	0.000	0.000
17	A	708	PHE	0	-0.032	-0.034	14.030	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	709	VAL	0	0.056	0.053	11.921	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	710	CYS	0	-0.043	0.002	14.963	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	711	LYS	1	0.846	0.942	18.253	-0.444	-0.444	0.000	0.000	0.000	0.000
21	A	712	ASN	0	0.025	-0.001	18.989	0.069	0.069	0.000	0.000	0.000	0.000
22	A	713	ASN	0	0.029	0.015	21.335	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	714	GLY	0	0.013	0.016	21.576	0.025	0.025	0.000	0.000	0.000	0.000
24	A	715	VAL	0	0.024	0.008	19.851	0.003	0.003	0.000	0.000	0.000	0.000
25	A	716	LEU	0	-0.030	-0.002	14.284	0.031	0.031	0.000	0.000	0.000	0.000
26	A	717	PHE	0	0.030	-0.004	15.492	0.013	0.013	0.000	0.000	0.000	0.000
27	A	718	GLU	-1	-0.785	-0.864	17.842	0.072	0.072	0.000	0.000	0.000	0.000
28	A	719	ASN	0	0.046	0.042	19.835	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	720	GLN	0	0.011	-0.011	22.136	0.005	0.005	0.000	0.000	0.000	0.000
30	A	721	LEU	0	0.003	0.020	25.301	0.004	0.004	0.000	0.000	0.000	0.000
31	A	722	LEU	0	0.005	0.005	22.928	0.007	0.007	0.000	0.000	0.000	0.000
32	A	723	GLN	0	-0.048	-0.031	22.983	0.003	0.003	0.000	0.000	0.000	0.000
33	A	724	ILE	0	0.018	0.007	19.427	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	725	GLY	0	0.014	0.010	20.779	0.023	0.023	0.000	0.000	0.000	0.000
35	A	726	LEU	0	-0.006	-0.005	17.938	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	727	LYS	1	0.894	0.934	22.555	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	728	SER	0	-0.006	-0.002	21.996	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	729	GLU	-1	-0.884	-0.925	24.337	0.187	0.187	0.000	0.000	0.000	0.000
39	A	730	PHE	0	0.048	0.013	20.307	0.001	0.001	0.000	0.000	0.000	0.000
40	A	731	ARG	1	0.947	0.966	25.593	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	732	GLN	0	0.016	0.016	27.905	0.000	0.000	0.000	0.000	0.000	0.000
42	A	733	ASN	0	0.011	0.023	24.709	0.012	0.012	0.000	0.000	0.000	0.000
43	A	734	LEU	0	-0.012	0.001	24.568	0.002	0.002	0.000	0.000	0.000	0.000
44	A	735	GLY	0	0.035	0.002	24.371	0.019	0.019	0.000	0.000	0.000	0.000
45	A	736	ARG	1	0.826	0.927	25.318	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	737	MET	0	0.037	0.030	18.181	0.010	0.010	0.000	0.000	0.000	0.000
47	A	738	PHE	0	-0.040	-0.017	23.767	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	739	ILE	0	0.004	-0.002	20.991	0.020	0.020	0.000	0.000	0.000	0.000
49	A	740	PHE	0	-0.023	-0.011	24.235	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	741	TYR	0	0.027	-0.014	22.396	0.008	0.008	0.000	0.000	0.000	0.000
51	A	742	GLY	0	0.064	0.028	26.257	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	743	ASN	0	0.007	0.004	27.488	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	744	LYS	1	0.783	0.865	25.097	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	745	THR	0	-0.033	-0.016	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	746	SER	0	0.020	0.003	32.735	0.004	0.004	0.000	0.000	0.000	0.000
56	A	747	THR	0	-0.071	-0.043	34.898	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	748	GLN	0	-0.028	-0.008	34.206	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	749	PHE	0	-0.036	-0.014	28.020	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	750	LEU	0	0.028	0.010	32.601	0.004	0.004	0.000	0.000	0.000	0.000
60	A	751	ASN	0	-0.005	-0.017	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	752	PHE	0	0.006	0.012	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	753	THR	0	0.014	-0.009	26.723	0.009	0.009	0.000	0.000	0.000	0.000
63	A	754	PRO	0	-0.032	0.001	23.717	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	755	THR	0	-0.049	-0.027	22.071	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	756	LEU	0	-0.007	-0.019	19.442	0.011	0.011	0.000	0.000	0.000	0.000
66	A	757	ILE	0	0.026	0.015	16.724	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	758	CYS	0	-0.020	0.006	15.621	0.029	0.029	0.000	0.000	0.000	0.000
68	A	759	ALA	0	0.049	0.023	13.129	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	760	ASP	-1	-0.871	-0.942	15.157	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	761	ASP	-1	-0.856	-0.926	14.737	0.260	0.260	0.000	0.000	0.000	0.000
71	A	762	LEU	0	0.027	0.021	12.933	0.017	0.017	0.000	0.000	0.000	0.000
72	A	763	GLN	0	-0.082	-0.052	16.021	0.009	0.009	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.075	-0.033	19.284	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	765	ASN	0	-0.024	-0.017	16.818	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	766	LEU	0	-0.036	-0.021	16.474	0.021	0.021	0.000	0.000	0.000	0.000
76	A	767	ASN	0	0.011	0.000	19.681	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	768	LEU	0	-0.002	-0.009	18.528	0.021	0.021	0.000	0.000	0.000	0.000
78	A	769	GLN	0	0.010	0.014	23.113	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	770	THR	0	-0.014	-0.026	24.947	0.006	0.006	0.000	0.000	0.000	0.000
80	A	771	LYS	1	0.920	0.954	27.489	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	772	PRO	0	0.031	0.011	29.060	0.005	0.005	0.000	0.000	0.000	0.000
82	A	773	VAL	0	-0.011	0.004	28.219	0.007	0.007	0.000	0.000	0.000	0.000
83	A	774	ASP	-1	-0.806	-0.891	31.252	0.014	0.014	0.000	0.000	0.000	0.000
84	A	775	PRO	0	-0.031	-0.008	32.170	0.000	0.000	0.000	0.000	0.000	0.000
85	A	776	THR	0	-0.032	-0.023	33.257	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	777	VAL	0	-0.024	-0.019	30.281	0.006	0.006	0.000	0.000	0.000	0.000
87	A	778	ASP	-1	-0.802	-0.892	33.495	0.011	0.011	0.000	0.000	0.000	0.000
88	A	779	GLY	0	-0.009	-0.008	34.296	0.003	0.003	0.000	0.000	0.000	0.000
89	A	780	GLY	0	-0.011	-0.004	33.654	0.002	0.002	0.000	0.000	0.000	0.000
90	A	781	ALA	0	-0.026	0.006	34.150	0.007	0.007	0.000	0.000	0.000	0.000
91	A	782	GLN	0	-0.017	-0.026	28.436	0.003	0.003	0.000	0.000	0.000	0.000
92	A	783	VAL	0	-0.006	0.016	29.478	0.000	0.000	0.000	0.000	0.000	0.000
93	A	784	GLN	0	-0.007	-0.016	28.592	0.013	0.013	0.000	0.000	0.000	0.000
94	A	785	GLN	0	0.052	0.034	24.722	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	786	VAL	0	-0.013	-0.013	27.089	0.013	0.013	0.000	0.000	0.000	0.000
96	A	787	VAL	0	0.010	0.029	21.784	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	788	ASN	0	-0.024	-0.013	24.869	0.019	0.019	0.000	0.000	0.000	0.000
98	A	789	ILE	0	0.005	0.004	20.862	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	790	GLU	-1	-0.794	-0.901	23.183	0.142	0.142	0.000	0.000	0.000	0.000
100	A	791	CYS	0	-0.014	0.027	19.989	0.002	0.002	0.000	0.000	0.000	0.000
101	A	792	ILE	0	0.003	-0.005	21.871	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	793	SER	0	0.024	-0.004	20.657	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	794	ASP	-1	-0.767	-0.863	17.563	0.393	0.393	0.000	0.000	0.000	0.000
104	A	795	PHE	0	0.011	0.009	13.366	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	796	THR	0	0.036	0.005	8.435	0.048	0.048	0.000	0.000	0.000	0.000
106	A	797	GLU	-1	-0.903	-0.957	6.790	1.081	1.081	0.000	0.000	0.000	0.000
107	A	798	ALA	0	-0.012	-0.005	9.971	0.004	0.004	0.000	0.000	0.000	0.000
108	A	799	PRO	0	-0.001	-0.001	11.562	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	800	VAL	0	-0.007	0.000	12.165	0.034	0.034	0.000	0.000	0.000	0.000
110	A	801	LEU	0	-0.009	0.009	14.609	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	802	ASN	0	-0.019	-0.024	17.106	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	803	ILE	0	0.005	-0.005	19.273	0.016	0.016	0.000	0.000	0.000	0.000
113	A	804	GLN	0	-0.022	-0.003	22.478	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	805	PHE	0	0.009	0.001	24.158	0.013	0.013	0.000	0.000	0.000	0.000
115	A	806	ARG	1	0.874	0.940	28.093	0.027	0.027	0.000	0.000	0.000	0.000
116	A	807	TYR	0	0.080	0.036	29.910	0.007	0.007	0.000	0.000	0.000	0.000
117	A	808	GLY	0	0.038	0.034	31.880	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	809	GLY	0	-0.026	-0.004	34.694	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	810	THR	0	-0.015	-0.022	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	811	PHE	0	0.020	0.003	24.638	0.008	0.008	0.000	0.000	0.000	0.000
121	A	812	GLN	0	-0.028	-0.010	25.425	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	813	ASN	0	0.031	0.009	20.150	0.025	0.025	0.000	0.000	0.000	0.000
123	A	814	VAL	0	0.003	0.013	18.010	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	815	SER	0	0.003	0.001	15.085	0.021	0.021	0.000	0.000	0.000	0.000
125	A	816	VAL	0	-0.038	-0.014	13.211	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	817	LYS	1	0.910	0.957	5.643	-0.756	-0.756	0.000	0.000	0.000	0.000
127	A	818	LEU	0	0.050	0.012	12.236	0.042	0.042	0.000	0.000	0.000	0.000
128	A	819	PRO	0	-0.012	-0.003	13.561	0.064	0.064	0.000	0.000	0.000	0.000
129	A	820	ILE	0	-0.044	-0.029	14.607	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	821	THR	0	0.008	-0.019	11.960	0.011	0.011	0.000	0.000	0.000	0.000
131	A	822	LEU	0	0.023	0.023	14.119	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	823	ASN	0	-0.001	-0.011	15.902	0.009	0.009	0.000	0.000	0.000	0.000
133	A	824	LYS	1	0.793	0.905	16.947	-0.575	-0.575	0.000	0.000	0.000	0.000
134	A	825	PHE	0	-0.003	-0.003	18.470	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	826	PHE	0	0.000	0.011	19.985	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	827	GLN	0	-0.050	0.009	23.517	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	828	PRO	0	0.067	0.043	27.181	0.007	0.007	0.000	0.000	0.000	0.000
138	A	829	THR	0	-0.061	-0.050	28.344	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	830	GLU	-1	-0.791	-0.910	30.994	0.228	0.228	0.000	0.000	0.000	0.000
140	A	831	MET	0	-0.071	-0.002	31.063	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	832	ALA	0	0.050	0.029	35.210	0.002	0.002	0.000	0.000	0.000	0.000
142	A	833	SER	0	0.044	0.014	35.196	0.005	0.005	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.010	-0.021	35.482	0.003	0.003	0.000	0.000	0.000	0.000
144	A	835	ASP	-1	-0.806	-0.899	36.671	0.154	0.154	0.000	0.000	0.000	0.000
145	A	836	PHE	0	0.059	0.017	27.243	0.004	0.004	0.000	0.000	0.000	0.000
146	A	837	PHE	0	-0.034	-0.023	31.729	0.007	0.007	0.000	0.000	0.000	0.000
147	A	838	GLN	0	-0.050	-0.007	33.823	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	839	ARG	1	0.859	0.895	31.042	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	840	TRP	0	0.010	0.002	24.074	0.006	0.006	0.000	0.000	0.000	0.000
150	A	841	LYS	1	0.900	0.950	29.473	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	842	GLN	0	0.007	0.009	31.616	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	843	LEU	0	-0.051	-0.007	24.219	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	844	SER	0	-0.003	-0.005	28.339	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	845	ASN	0	0.026	0.020	23.971	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	846	PRO	0	0.040	0.010	23.716	0.020	0.020	0.000	0.000	0.000	0.000
156	A	847	GLN	0	-0.017	-0.011	18.765	0.012	0.012	0.000	0.000	0.000	0.000
157	A	848	GLN	0	-0.022	-0.017	19.953	0.030	0.030	0.000	0.000	0.000	0.000
158	A	849	GLU	-1	-0.816	-0.860	20.936	0.312	0.312	0.000	0.000	0.000	0.000
159	A	850	VAL	0	0.014	0.014	14.349	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	851	GLN	0	-0.007	-0.002	17.707	0.027	0.027	0.000	0.000	0.000	0.000
161	A	852	ASN	0	0.003	-0.014	11.773	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	853	ILE	0	-0.012	-0.010	15.229	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	854	PHE	0	-0.016	0.002	12.938	0.010	0.010	0.000	0.000	0.000	0.000
164	A	855	LYS	1	0.979	0.976	14.391	-0.282	-0.282	0.000	0.000	0.000	0.000
165	A	856	ALA	0	0.003	0.001	14.421	0.102	0.102	0.000	0.000	0.000	0.000
166	A	857	LYS	1	0.793	0.860	7.977	-1.784	-1.784	0.000	0.000	0.000	0.000
167	A	858	HIS	0	-0.033	-0.017	13.595	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	859	PRO	0	0.016	-0.002	18.010	0.000	0.000	0.000	0.000	0.000	0.000
169	A	860	MET	0	-0.023	0.018	20.980	0.008	0.008	0.000	0.000	0.000	0.000
170	A	861	ASP	-1	-0.846	-0.913	22.939	0.217	0.217	0.000	0.000	0.000	0.000
171	A	862	THR	0	0.026	0.019	24.806	0.033	0.033	0.000	0.000	0.000	0.000
172	A	863	GLU	-1	-0.838	-0.922	26.672	0.233	0.233	0.000	0.000	0.000	0.000
173	A	864	ILE	0	-0.039	-0.027	21.591	0.020	0.020	0.000	0.000	0.000	0.000
174	A	865	THR	0	-0.045	-0.035	21.970	0.052	0.052	0.000	0.000	0.000	0.000
175	A	866	LYS	1	0.853	0.906	22.980	-0.203	-0.203	0.000	0.000	0.000	0.000
176	A	867	ALA	0	-0.004	0.000	24.381	0.011	0.011	0.000	0.000	0.000	0.000
177	A	868	LYS	1	0.828	0.913	17.336	-0.521	-0.521	0.000	0.000	0.000	0.000
178	A	869	ILE	0	0.024	0.017	20.368	0.049	0.049	0.000	0.000	0.000	0.000
179	A	870	ILE	0	0.015	0.011	22.255	0.009	0.009	0.000	0.000	0.000	0.000
180	A	871	GLY	0	-0.013	-0.008	21.811	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	872	PHE	0	-0.032	-0.032	15.291	0.033	0.033	0.000	0.000	0.000	0.000
182	A	873	GLY	0	0.037	0.018	19.961	0.023	0.023	0.000	0.000	0.000	0.000
183	A	874	SER	0	-0.084	-0.035	22.981	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	875	ALA	0	0.006	-0.001	24.753	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	876	LEU	0	-0.050	-0.019	26.349	0.030	0.030	0.000	0.000	0.000	0.000
186	A	877	LEU	0	-0.051	-0.016	28.606	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	878	GLU	-1	-0.752	-0.869	30.903	0.229	0.229	0.000	0.000	0.000	0.000
188	A	879	GLU	-1	-0.926	-0.965	32.935	0.152	0.152	0.000	0.000	0.000	0.000
189	A	880	VAL	0	-0.063	-0.015	31.416	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	881	ASP	-1	-0.747	-0.878	29.275	0.217	0.217	0.000	0.000	0.000	0.000
191	A	882	PRO	0	-0.018	-0.019	31.912	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	883	ASN	0	-0.011	0.009	29.519	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	884	PRO	0	0.026	0.010	31.354	0.014	0.014	0.000	0.000	0.000	0.000
194	A	885	ALA	0	-0.018	-0.003	29.455	0.004	0.004	0.000	0.000	0.000	0.000
195	A	886	ASN	0	-0.086	-0.051	26.805	0.028	0.028	0.000	0.000	0.000	0.000
196	A	887	PHE	0	0.016	-0.002	24.415	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	888	VAL	0	-0.006	-0.003	25.590	0.019	0.019	0.000	0.000	0.000	0.000
198	A	889	GLY	0	0.051	0.031	25.491	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	890	ALA	0	-0.011	-0.010	26.026	0.005	0.005	0.000	0.000	0.000	0.000
200	A	891	GLY	0	0.082	0.024	25.947	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	892	ILE	0	-0.079	-0.031	25.835	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	893	ILE	0	0.026	0.025	19.810	0.001	0.001	0.000	0.000	0.000	0.000
203	A	894	HIS	1	0.789	0.881	23.126	-0.259	-0.259	0.000	0.000	0.000	0.000
204	A	895	THR	0	0.016	-0.021	21.946	0.011	0.011	0.000	0.000	0.000	0.000
205	A	896	LYS	1	0.838	0.922	24.563	-0.152	-0.152	0.000	0.000	0.000	0.000
206	A	897	THR	0	-0.040	-0.025	24.702	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	898	THR	0	-0.010	-0.002	24.219	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	899	GLN	0	0.035	0.020	25.922	0.023	0.023	0.000	0.000	0.000	0.000
209	A	900	ILE	0	0.013	0.020	21.788	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	901	GLY	0	0.028	0.034	24.613	0.016	0.016	0.000	0.000	0.000	0.000
211	A	902	CYS	0	-0.065	-0.047	22.296	0.024	0.024	0.000	0.000	0.000	0.000
212	A	903	LEU	0	-0.007	0.001	24.106	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	904	LEU	0	-0.019	-0.008	20.500	0.035	0.035	0.000	0.000	0.000	0.000
214	A	905	ARG	1	0.779	0.869	22.315	-0.297	-0.297	0.000	0.000	0.000	0.000
215	A	906	LEU	0	-0.010	-0.003	19.343	0.043	0.043	0.000	0.000	0.000	0.000
216	A	907	GLU	-1	-0.766	-0.861	22.261	0.241	0.241	0.000	0.000	0.000	0.000
217	A	908	PRO	0	0.000	0.000	22.544	0.023	0.023	0.000	0.000	0.000	0.000
218	A	909	ASN	0	0.018	0.016	22.732	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	910	LEU	0	0.074	0.019	23.590	0.001	0.001	0.000	0.000	0.000	0.000
220	A	911	GLN	0	-0.038	-0.022	25.139	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	912	ALA	0	0.000	0.012	22.445	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	913	GLN	0	-0.055	-0.044	20.453	0.022	0.022	0.000	0.000	0.000	0.000
223	A	914	MET	0	-0.044	-0.011	17.011	0.020	0.020	0.000	0.000	0.000	0.000
224	A	915	TYR	0	0.033	0.015	17.683	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	916	ARG	1	0.819	0.902	18.163	-0.267	-0.267	0.000	0.000	0.000	0.000
226	A	917	LEU	0	-0.004	0.016	15.311	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	918	THR	0	-0.008	-0.013	18.544	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	919	LEU	0	-0.021	0.001	17.453	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	920	ARG	1	0.827	0.886	20.144	-0.272	-0.272	0.000	0.000	0.000	0.000
230	A	921	THR	0	0.001	-0.020	20.493	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	922	SER	0	0.025	0.005	23.342	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	923	LYS	1	0.806	0.896	19.044	-0.343	-0.343	0.000	0.000	0.000	0.000
233	A	924	ASP	-1	-0.788	-0.890	18.929	0.332	0.332	0.000	0.000	0.000	0.000
234	A	925	THR	0	-0.016	-0.031	15.880	0.048	0.048	0.000	0.000	0.000	0.000
235	A	926	VAL	0	-0.007	0.004	15.337	0.108	0.108	0.000	0.000	0.000	0.000
236	A	927	SER	0	-0.024	-0.023	16.856	0.064	0.064	0.000	0.000	0.000	0.000
237	A	928	GLN	0	-0.004	-0.013	10.119	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	929	ARG	1	0.828	0.907	7.227	-1.958	-1.958	0.000	0.000	0.000	0.000
239	A	930	LEU	0	-0.011	-0.023	12.626	0.148	0.148	0.000	0.000	0.000	0.000
240	A	931	CYS	0	-0.011	-0.001	14.116	0.053	0.053	0.000	0.000	0.000	0.000
241	A	932	GLU	-1	-0.823	-0.873	8.946	2.031	2.031	0.000	0.000	0.000	0.000
242	A	933	LEU	0	-0.073	-0.037	10.108	0.151	0.151	0.000	0.000	0.000	0.000
243	A	934	LEU	0	0.025	0.013	11.796	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	935	SER	0	0.003	-0.009	11.183	-0.152	-0.152	0.000	0.000	0.000	0.000
245	A	936	GLU	-1	-0.827	-0.893	7.910	2.234	2.234	0.000	0.000	0.000	0.000
246	A	937	GLN	0	-0.062	-0.027	11.199	-0.270	-0.270	0.000	0.000	0.000	0.000
247	A	938	PHE	0	0.053	0.049	14.575	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:692:GLY)