FMO DATABASE

FMODB ID: QV2QY

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	OptHSide
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	-3115840.360488
FMO2-HF: Nuclear repulsion	3018091.587654
FMO2-HF: Total energy	-97748.772833
FMO2-MP2: Total energy	-98033.110381

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.
1.739	3.319	-0.007	-0.866	-0.707	0.005

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 : 0.063 / q_NPA : 0.030

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	0.033	0.023	3.809	-0.682	0.898	-0.007	-0.866	-0.707	0.005
4	A	695	GLY	0	0.008	-0.004	6.404	0.574	0.574	0.000	0.000	0.000	0.000
5	A	696	ILE	0	0.002	-0.013	8.057	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	697	ARG	1	0.819	0.909	5.745	1.303	1.303	0.000	0.000	0.000	0.000
7	A	698	LEU	0	-0.002	0.002	9.243	0.172	0.172	0.000	0.000	0.000	0.000
8	A	699	GLY	0	-0.023	-0.014	12.881	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	700	SER	0	-0.055	-0.045	9.271	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	701	SER	0	0.008	-0.005	9.863	0.087	0.087	0.000	0.000	0.000	0.000
11	A	702	GLU	-1	-0.789	-0.885	5.364	0.527	0.527	0.000	0.000	0.000	0.000
12	A	703	ASP	-1	-0.727	-0.807	9.312	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	704	ASN	0	-0.018	-0.014	11.248	0.059	0.059	0.000	0.000	0.000	0.000
14	A	705	PHE	0	0.007	0.016	9.281	0.051	0.051	0.000	0.000	0.000	0.000
15	A	706	ALA	0	0.077	0.026	9.529	0.007	0.007	0.000	0.000	0.000	0.000
16	A	707	ARG	1	0.894	0.942	11.401	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	708	PHE	0	-0.042	-0.027	14.286	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	709	VAL	0	0.062	0.050	12.106	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	710	CYS	0	-0.007	0.015	15.376	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	711	LYS	1	0.846	0.935	18.510	-0.385	-0.385	0.000	0.000	0.000	0.000
21	A	712	ASN	0	0.028	0.005	19.193	0.067	0.067	0.000	0.000	0.000	0.000
22	A	713	ASN	0	0.018	0.004	21.478	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	714	GLY	0	0.016	0.016	21.412	0.015	0.015	0.000	0.000	0.000	0.000
24	A	715	VAL	0	0.022	0.010	20.280	0.004	0.004	0.000	0.000	0.000	0.000
25	A	716	LEU	0	-0.050	-0.009	14.437	0.018	0.018	0.000	0.000	0.000	0.000
26	A	717	PHE	0	0.032	-0.010	15.833	0.001	0.001	0.000	0.000	0.000	0.000
27	A	718	GLU	-1	-0.776	-0.851	18.153	0.045	0.045	0.000	0.000	0.000	0.000
28	A	719	ASN	0	0.062	0.061	20.252	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	720	GLN	0	0.015	-0.015	22.038	0.006	0.006	0.000	0.000	0.000	0.000
30	A	721	LEU	0	-0.024	-0.002	25.125	0.004	0.004	0.000	0.000	0.000	0.000
31	A	722	LEU	0	-0.002	0.006	22.725	0.009	0.009	0.000	0.000	0.000	0.000
32	A	723	GLN	0	-0.042	-0.031	22.993	0.003	0.003	0.000	0.000	0.000	0.000
33	A	724	ILE	0	0.004	0.000	19.353	0.001	0.001	0.000	0.000	0.000	0.000
34	A	725	GLY	0	0.017	0.010	21.001	0.016	0.016	0.000	0.000	0.000	0.000
35	A	726	LEU	0	-0.003	-0.003	17.926	0.001	0.001	0.000	0.000	0.000	0.000
36	A	727	LYS	1	0.907	0.941	22.471	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	728	SER	0	0.001	0.011	21.960	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	729	GLU	-1	-0.902	-0.937	24.208	0.179	0.179	0.000	0.000	0.000	0.000
39	A	730	PHE	0	0.051	0.018	20.437	0.002	0.002	0.000	0.000	0.000	0.000
40	A	731	ARG	1	0.948	0.967	25.861	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	732	GLN	0	0.011	0.016	28.090	0.002	0.002	0.000	0.000	0.000	0.000
42	A	733	ASN	0	0.034	0.019	24.931	0.009	0.009	0.000	0.000	0.000	0.000
43	A	734	LEU	0	-0.009	0.000	24.860	0.004	0.004	0.000	0.000	0.000	0.000
44	A	735	GLY	0	0.047	0.013	24.201	0.015	0.015	0.000	0.000	0.000	0.000
45	A	736	ARG	1	0.837	0.937	25.257	-0.172	-0.172	0.000	0.000	0.000	0.000
46	A	737	MET	0	0.012	0.013	18.412	0.004	0.004	0.000	0.000	0.000	0.000
47	A	738	PHE	0	-0.030	-0.018	24.192	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	739	ILE	0	0.009	-0.004	21.177	0.017	0.017	0.000	0.000	0.000	0.000
49	A	740	PHE	0	-0.023	-0.012	24.250	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	741	TYR	0	0.036	-0.012	22.466	0.006	0.006	0.000	0.000	0.000	0.000
51	A	742	GLY	0	0.049	0.026	26.212	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	743	ASN	0	0.006	0.006	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	744	LYS	1	0.797	0.864	25.217	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	745	THR	0	-0.038	-0.018	30.129	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	746	SER	0	0.031	0.014	32.755	0.004	0.004	0.000	0.000	0.000	0.000
56	A	747	THR	0	-0.085	-0.047	34.759	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	748	GLN	0	-0.009	-0.003	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	749	PHE	0	-0.049	-0.026	27.975	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	750	LEU	0	0.028	0.012	32.541	0.005	0.005	0.000	0.000	0.000	0.000
60	A	751	ASN	0	0.000	-0.013	31.582	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	752	PHE	0	0.013	0.010	25.494	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	753	THR	0	0.000	-0.019	26.641	0.010	0.010	0.000	0.000	0.000	0.000
63	A	754	PRO	0	-0.020	0.008	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	755	THR	0	-0.034	-0.026	22.116	0.003	0.003	0.000	0.000	0.000	0.000
65	A	756	LEU	0	0.001	-0.001	19.425	0.005	0.005	0.000	0.000	0.000	0.000
66	A	757	ILE	0	0.005	0.001	16.759	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	758	CYS	0	-0.006	-0.003	15.653	0.043	0.043	0.000	0.000	0.000	0.000
68	A	759	ALA	0	0.044	0.022	12.827	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	760	ASP	-1	-0.857	-0.944	14.944	0.102	0.102	0.000	0.000	0.000	0.000
70	A	761	ASP	-1	-0.879	-0.935	14.628	0.400	0.400	0.000	0.000	0.000	0.000
71	A	762	LEU	0	0.010	0.010	13.136	0.010	0.010	0.000	0.000	0.000	0.000
72	A	763	GLN	0	-0.072	-0.045	16.024	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.060	-0.020	19.398	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	765	ASN	0	-0.005	0.000	16.893	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	766	LEU	0	-0.028	-0.011	16.755	0.013	0.013	0.000	0.000	0.000	0.000
76	A	767	ASN	0	-0.023	-0.017	20.007	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	768	LEU	0	0.007	0.003	18.624	0.009	0.009	0.000	0.000	0.000	0.000
78	A	769	GLN	0	0.010	0.006	23.160	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	770	THR	0	-0.036	-0.036	25.082	0.004	0.004	0.000	0.000	0.000	0.000
80	A	771	LYS	1	0.943	0.972	27.667	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	772	PRO	0	0.023	0.002	29.567	0.005	0.005	0.000	0.000	0.000	0.000
82	A	773	VAL	0	-0.003	0.010	27.994	0.004	0.004	0.000	0.000	0.000	0.000
83	A	774	ASP	-1	-0.840	-0.921	31.123	0.021	0.021	0.000	0.000	0.000	0.000
84	A	775	PRO	0	-0.020	0.000	31.931	0.000	0.000	0.000	0.000	0.000	0.000
85	A	776	THR	0	-0.024	-0.003	32.954	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	777	VAL	0	-0.005	-0.003	30.292	0.005	0.005	0.000	0.000	0.000	0.000
87	A	778	ASP	-1	-0.802	-0.893	33.563	0.009	0.009	0.000	0.000	0.000	0.000
88	A	779	GLY	0	-0.012	-0.013	34.183	0.002	0.002	0.000	0.000	0.000	0.000
89	A	780	GLY	0	0.001	0.002	33.543	0.002	0.002	0.000	0.000	0.000	0.000
90	A	781	ALA	0	-0.046	-0.007	34.062	0.006	0.006	0.000	0.000	0.000	0.000
91	A	782	GLN	0	-0.004	-0.019	28.898	0.001	0.001	0.000	0.000	0.000	0.000
92	A	783	VAL	0	-0.009	0.008	29.252	0.001	0.001	0.000	0.000	0.000	0.000
93	A	784	GLN	0	0.003	-0.003	28.546	0.010	0.010	0.000	0.000	0.000	0.000
94	A	785	GLN	0	0.056	0.042	24.919	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	786	VAL	0	-0.026	-0.014	26.807	0.013	0.013	0.000	0.000	0.000	0.000
96	A	787	VAL	0	0.008	0.016	22.052	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	788	ASN	0	-0.034	-0.019	25.323	0.014	0.014	0.000	0.000	0.000	0.000
98	A	789	ILE	0	0.019	0.007	21.025	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	790	GLU	-1	-0.790	-0.894	23.659	0.177	0.177	0.000	0.000	0.000	0.000
100	A	791	CYS	0	-0.027	0.015	20.066	0.009	0.009	0.000	0.000	0.000	0.000
101	A	792	ILE	0	-0.004	-0.009	21.917	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	793	SER	0	0.030	-0.001	20.665	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	794	ASP	-1	-0.761	-0.853	17.504	0.495	0.495	0.000	0.000	0.000	0.000
104	A	795	PHE	0	0.002	-0.002	13.763	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	796	THR	0	0.026	-0.005	8.650	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	797	GLU	-1	-0.899	-0.943	7.325	1.500	1.500	0.000	0.000	0.000	0.000
107	A	798	ALA	0	-0.029	-0.015	10.050	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	799	PRO	0	0.011	0.002	11.700	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	800	VAL	0	-0.027	-0.010	12.127	0.037	0.037	0.000	0.000	0.000	0.000
110	A	801	LEU	0	-0.010	0.004	14.667	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	802	ASN	0	-0.016	-0.020	17.411	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	803	ILE	0	0.000	-0.010	19.318	0.016	0.016	0.000	0.000	0.000	0.000
113	A	804	GLN	0	-0.009	0.002	22.371	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	805	PHE	0	0.001	-0.002	24.183	0.013	0.013	0.000	0.000	0.000	0.000
115	A	806	ARG	1	0.923	0.963	28.161	0.022	0.022	0.000	0.000	0.000	0.000
116	A	807	TYR	0	0.064	0.028	29.815	0.007	0.007	0.000	0.000	0.000	0.000
117	A	808	GLY	0	0.043	0.034	31.733	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	809	GLY	0	-0.029	-0.015	34.642	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	810	THR	0	-0.042	-0.022	30.092	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	811	PHE	0	-0.012	-0.018	24.258	0.008	0.008	0.000	0.000	0.000	0.000
121	A	812	GLN	0	-0.008	0.005	25.250	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	813	ASN	0	0.021	-0.001	20.239	0.029	0.029	0.000	0.000	0.000	0.000
123	A	814	VAL	0	-0.007	0.005	18.068	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	815	SER	0	0.014	0.010	15.037	0.027	0.027	0.000	0.000	0.000	0.000
125	A	816	VAL	0	-0.041	-0.012	13.408	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	817	LYS	1	0.904	0.944	5.597	-1.042	-1.042	0.000	0.000	0.000	0.000
127	A	818	LEU	0	0.044	0.005	12.322	0.003	0.003	0.000	0.000	0.000	0.000
128	A	819	PRO	0	-0.028	-0.009	13.541	0.077	0.077	0.000	0.000	0.000	0.000
129	A	820	ILE	0	-0.033	-0.014	14.533	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	821	THR	0	-0.001	-0.023	12.356	0.057	0.057	0.000	0.000	0.000	0.000
131	A	822	LEU	0	0.049	0.033	14.670	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	823	ASN	0	0.001	-0.013	16.212	0.011	0.011	0.000	0.000	0.000	0.000
133	A	824	LYS	1	0.795	0.901	17.140	-0.561	-0.561	0.000	0.000	0.000	0.000
134	A	825	PHE	0	-0.020	-0.009	18.896	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	826	PHE	0	0.003	0.012	20.359	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	827	GLN	0	-0.061	0.003	24.012	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	828	PRO	0	0.048	0.029	27.463	0.006	0.006	0.000	0.000	0.000	0.000
138	A	829	THR	0	-0.084	-0.058	28.533	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	830	GLU	-1	-0.802	-0.909	31.179	0.218	0.218	0.000	0.000	0.000	0.000
140	A	831	MET	0	-0.082	-0.013	31.130	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	832	ALA	0	0.072	0.052	35.500	0.001	0.001	0.000	0.000	0.000	0.000
142	A	833	SER	0	0.066	0.020	35.494	0.008	0.008	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.029	-0.030	35.808	0.003	0.003	0.000	0.000	0.000	0.000
144	A	835	ASP	-1	-0.866	-0.948	36.271	0.149	0.149	0.000	0.000	0.000	0.000
145	A	836	PHE	0	0.011	-0.007	27.451	0.007	0.007	0.000	0.000	0.000	0.000
146	A	837	PHE	0	-0.025	-0.015	32.215	0.010	0.010	0.000	0.000	0.000	0.000
147	A	838	GLN	0	-0.033	-0.003	33.791	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	839	ARG	1	0.928	0.945	31.137	-0.186	-0.186	0.000	0.000	0.000	0.000
149	A	840	TRP	0	0.017	0.008	24.306	0.008	0.008	0.000	0.000	0.000	0.000
150	A	841	LYS	1	0.904	0.949	29.664	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	842	GLN	0	0.003	0.007	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	843	LEU	0	-0.065	-0.010	24.412	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	844	SER	0	0.013	-0.001	28.918	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	845	ASN	0	0.025	0.016	24.032	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	846	PRO	0	0.061	0.015	23.786	0.022	0.022	0.000	0.000	0.000	0.000
156	A	847	GLN	0	0.012	0.004	19.158	0.015	0.015	0.000	0.000	0.000	0.000
157	A	848	GLN	0	-0.023	-0.010	19.944	0.035	0.035	0.000	0.000	0.000	0.000
158	A	849	GLU	-1	-0.819	-0.853	21.461	0.321	0.321	0.000	0.000	0.000	0.000
159	A	850	VAL	0	0.003	0.012	14.741	0.000	0.000	0.000	0.000	0.000	0.000
160	A	851	GLN	0	-0.013	-0.017	17.646	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	852	ASN	0	-0.004	-0.014	11.870	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	853	ILE	0	-0.004	0.002	15.609	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	854	PHE	0	-0.015	-0.004	13.001	0.012	0.012	0.000	0.000	0.000	0.000
164	A	855	LYS	1	0.980	0.976	14.253	-0.164	-0.164	0.000	0.000	0.000	0.000
165	A	856	ALA	0	-0.006	0.004	14.638	0.079	0.079	0.000	0.000	0.000	0.000
166	A	857	LYS	1	0.825	0.884	8.326	-1.244	-1.244	0.000	0.000	0.000	0.000
167	A	858	HIS	0	-0.056	-0.026	14.097	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	859	PRO	0	0.047	0.016	18.521	0.007	0.007	0.000	0.000	0.000	0.000
169	A	860	MET	0	-0.044	0.008	21.055	0.011	0.011	0.000	0.000	0.000	0.000
170	A	861	ASP	-1	-0.848	-0.916	23.200	0.174	0.174	0.000	0.000	0.000	0.000
171	A	862	THR	0	0.032	0.013	25.033	0.028	0.028	0.000	0.000	0.000	0.000
172	A	863	GLU	-1	-0.843	-0.928	26.841	0.201	0.201	0.000	0.000	0.000	0.000
173	A	864	ILE	0	-0.047	-0.028	21.872	0.019	0.019	0.000	0.000	0.000	0.000
174	A	865	THR	0	-0.055	-0.036	22.086	0.044	0.044	0.000	0.000	0.000	0.000
175	A	866	LYS	1	0.877	0.923	23.163	-0.177	-0.177	0.000	0.000	0.000	0.000
176	A	867	ALA	0	-0.005	0.008	24.562	0.013	0.013	0.000	0.000	0.000	0.000
177	A	868	LYS	1	0.861	0.928	17.528	-0.419	-0.419	0.000	0.000	0.000	0.000
178	A	869	ILE	0	0.014	0.007	20.805	0.043	0.043	0.000	0.000	0.000	0.000
179	A	870	ILE	0	0.014	0.004	22.394	0.011	0.011	0.000	0.000	0.000	0.000
180	A	871	GLY	0	-0.017	0.001	22.106	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	872	PHE	0	-0.064	-0.060	15.426	0.030	0.030	0.000	0.000	0.000	0.000
182	A	873	GLY	0	0.066	0.038	20.084	0.028	0.028	0.000	0.000	0.000	0.000
183	A	874	SER	0	-0.090	-0.035	23.128	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	875	ALA	0	0.015	0.012	24.931	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	876	LEU	0	-0.036	-0.025	26.379	0.026	0.026	0.000	0.000	0.000	0.000
186	A	877	LEU	0	-0.050	-0.027	28.509	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	878	GLU	-1	-0.768	-0.865	31.099	0.209	0.209	0.000	0.000	0.000	0.000
188	A	879	GLU	-1	-0.923	-0.974	33.530	0.145	0.145	0.000	0.000	0.000	0.000
189	A	880	VAL	0	-0.056	-0.019	31.840	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	881	ASP	-1	-0.760	-0.877	29.415	0.203	0.203	0.000	0.000	0.000	0.000
191	A	882	PRO	0	0.001	-0.006	32.233	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	883	ASN	0	-0.014	0.002	29.817	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	884	PRO	0	0.028	0.006	31.738	0.013	0.013	0.000	0.000	0.000	0.000
194	A	885	ALA	0	-0.040	-0.013	29.582	0.005	0.005	0.000	0.000	0.000	0.000
195	A	886	ASN	0	-0.076	-0.042	27.057	0.019	0.019	0.000	0.000	0.000	0.000
196	A	887	PHE	0	0.019	-0.001	24.491	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	888	VAL	0	0.017	0.010	25.881	0.018	0.018	0.000	0.000	0.000	0.000
198	A	889	GLY	0	0.039	0.022	25.212	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	890	ALA	0	-0.005	-0.009	26.163	0.002	0.002	0.000	0.000	0.000	0.000
200	A	891	GLY	0	0.063	0.025	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	892	ILE	0	-0.056	-0.021	26.187	0.005	0.005	0.000	0.000	0.000	0.000
202	A	893	ILE	0	0.008	0.012	20.177	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	894	HIS	1	0.800	0.878	23.567	-0.279	-0.279	0.000	0.000	0.000	0.000
204	A	895	THR	0	0.028	-0.009	21.825	0.012	0.012	0.000	0.000	0.000	0.000
205	A	896	LYS	1	0.837	0.925	24.657	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	897	THR	0	-0.043	-0.029	24.859	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	898	THR	0	-0.023	-0.003	24.513	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	899	GLN	0	0.037	0.027	25.724	0.027	0.027	0.000	0.000	0.000	0.000
209	A	900	ILE	0	-0.005	0.005	22.115	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	901	GLY	0	0.019	0.031	25.051	0.010	0.010	0.000	0.000	0.000	0.000
211	A	902	CYS	0	-0.059	-0.039	22.608	0.028	0.028	0.000	0.000	0.000	0.000
212	A	903	LEU	0	0.006	0.010	24.230	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	904	LEU	0	-0.025	-0.011	20.662	0.036	0.036	0.000	0.000	0.000	0.000
214	A	905	ARG	1	0.787	0.888	22.557	-0.285	-0.285	0.000	0.000	0.000	0.000
215	A	906	LEU	0	-0.001	-0.003	19.322	0.042	0.042	0.000	0.000	0.000	0.000
216	A	907	GLU	-1	-0.829	-0.915	22.443	0.232	0.232	0.000	0.000	0.000	0.000
217	A	908	PRO	0	0.004	-0.004	22.646	0.016	0.016	0.000	0.000	0.000	0.000
218	A	909	ASN	0	0.002	0.006	22.907	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	910	LEU	0	0.083	0.014	23.719	0.002	0.002	0.000	0.000	0.000	0.000
220	A	911	GLN	0	-0.017	0.008	25.466	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	912	ALA	0	0.003	0.004	22.905	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	913	GLN	0	-0.041	-0.038	20.720	0.011	0.011	0.000	0.000	0.000	0.000
223	A	914	MET	0	-0.066	-0.028	16.863	0.009	0.009	0.000	0.000	0.000	0.000
224	A	915	TYR	0	0.054	0.027	17.834	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	916	ARG	1	0.874	0.938	18.404	-0.255	-0.255	0.000	0.000	0.000	0.000
226	A	917	LEU	0	-0.011	0.009	15.588	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	918	THR	0	-0.012	-0.007	18.593	0.018	0.018	0.000	0.000	0.000	0.000
228	A	919	LEU	0	-0.006	-0.002	17.576	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	920	ARG	1	0.826	0.887	20.372	-0.279	-0.279	0.000	0.000	0.000	0.000
230	A	921	THR	0	-0.001	-0.024	20.781	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	922	SER	0	0.029	0.016	23.574	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	923	LYS	1	0.824	0.890	19.396	-0.430	-0.430	0.000	0.000	0.000	0.000
233	A	924	ASP	-1	-0.829	-0.906	19.155	0.420	0.420	0.000	0.000	0.000	0.000
234	A	925	THR	0	-0.031	-0.046	16.186	0.048	0.048	0.000	0.000	0.000	0.000
235	A	926	VAL	0	-0.007	0.001	15.635	0.114	0.114	0.000	0.000	0.000	0.000
236	A	927	SER	0	-0.031	-0.028	17.025	0.062	0.062	0.000	0.000	0.000	0.000
237	A	928	GLN	0	-0.012	-0.009	10.355	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	929	ARG	1	0.845	0.922	7.718	-2.067	-2.067	0.000	0.000	0.000	0.000
239	A	930	LEU	0	-0.003	-0.018	12.862	0.130	0.130	0.000	0.000	0.000	0.000
240	A	931	CYS	0	-0.005	0.012	13.996	0.028	0.028	0.000	0.000	0.000	0.000
241	A	932	GLU	-1	-0.818	-0.868	8.781	2.284	2.284	0.000	0.000	0.000	0.000
242	A	933	LEU	0	-0.060	-0.033	10.448	0.115	0.115	0.000	0.000	0.000	0.000
243	A	934	LEU	0	0.007	0.006	11.923	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	935	SER	0	0.006	-0.017	11.437	-0.152	-0.152	0.000	0.000	0.000	0.000
245	A	936	GLU	-1	-0.870	-0.923	7.801	1.713	1.713	0.000	0.000	0.000	0.000
246	A	937	GLN	0	-0.077	-0.027	11.106	-0.259	-0.259	0.000	0.000	0.000	0.000
247	A	938	PHE	0	0.030	0.041	14.369	-0.111	-0.111	0.000	0.000	0.000	0.000

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